Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3752. 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 19-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\YEAR 3\Transition states\Exercise 1\Ex1_IRC_initial.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; --------------- Ex1_IRC_initial --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.09317 -1.40827 0.32676 C -0.08724 1.40869 0.32668 C -1.25721 0.67156 -0.25685 C -1.26007 -0.66628 -0.25677 H -0.10884 -2.47427 0.03188 H -0.09831 2.47467 0.03151 H -2.06602 1.27074 -0.65964 H -2.07142 -1.26206 -0.65947 H -0.17972 -1.39486 1.43455 H -0.17414 1.39597 1.43445 C 1.24601 -0.7731 -0.09276 H 1.50164 -1.12948 -1.1099 H 2.04672 -1.14805 0.57112 C 1.24941 0.7678 -0.09225 H 2.05125 1.13876 0.57252 H 1.50744 1.12371 -1.10894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.5009 estimate D2E/DX2 ! ! R2 R(1,5) 1.1061 estimate D2E/DX2 ! ! R3 R(1,9) 1.1112 estimate D2E/DX2 ! ! R4 R(1,11) 1.5404 estimate D2E/DX2 ! ! R5 R(2,3) 1.5009 estimate D2E/DX2 ! ! R6 R(2,6) 1.1062 estimate D2E/DX2 ! ! R7 R(2,10) 1.1112 estimate D2E/DX2 ! ! R8 R(2,14) 1.5404 estimate D2E/DX2 ! ! R9 R(3,4) 1.3378 estimate D2E/DX2 ! ! R10 R(3,7) 1.0842 estimate D2E/DX2 ! ! R11 R(4,8) 1.0842 estimate D2E/DX2 ! ! R12 R(11,12) 1.1077 estimate D2E/DX2 ! ! R13 R(11,13) 1.1057 estimate D2E/DX2 ! ! R14 R(11,14) 1.5409 estimate D2E/DX2 ! ! R15 R(14,15) 1.1057 estimate D2E/DX2 ! ! R16 R(14,16) 1.1077 estimate D2E/DX2 ! ! A1 A(4,1,5) 111.2087 estimate D2E/DX2 ! ! A2 A(4,1,9) 108.7265 estimate D2E/DX2 ! ! A3 A(4,1,11) 111.4801 estimate D2E/DX2 ! ! A4 A(5,1,9) 106.0384 estimate D2E/DX2 ! ! A5 A(5,1,11) 109.6992 estimate D2E/DX2 ! ! A6 A(9,1,11) 109.5262 estimate D2E/DX2 ! ! A7 A(3,2,6) 111.2071 estimate D2E/DX2 ! ! A8 A(3,2,10) 108.7227 estimate D2E/DX2 ! ! A9 A(3,2,14) 111.4898 estimate D2E/DX2 ! ! A10 A(6,2,10) 106.0374 estimate D2E/DX2 ! ! A11 A(6,2,14) 109.6974 estimate D2E/DX2 ! ! A12 A(10,2,14) 109.524 estimate D2E/DX2 ! ! A13 A(2,3,4) 119.5223 estimate D2E/DX2 ! ! A14 A(2,3,7) 117.0354 estimate D2E/DX2 ! ! A15 A(4,3,7) 123.4422 estimate D2E/DX2 ! ! A16 A(1,4,3) 119.5199 estimate D2E/DX2 ! ! A17 A(1,4,8) 117.037 estimate D2E/DX2 ! ! A18 A(3,4,8) 123.443 estimate D2E/DX2 ! ! A19 A(1,11,12) 108.5456 estimate D2E/DX2 ! ! A20 A(1,11,13) 109.0403 estimate D2E/DX2 ! ! A21 A(1,11,14) 114.4667 estimate D2E/DX2 ! ! A22 A(12,11,13) 105.9696 estimate D2E/DX2 ! ! A23 A(12,11,14) 108.7562 estimate D2E/DX2 ! ! A24 A(13,11,14) 109.7136 estimate D2E/DX2 ! ! A25 A(2,14,11) 114.4706 estimate D2E/DX2 ! ! A26 A(2,14,15) 109.0375 estimate D2E/DX2 ! ! A27 A(2,14,16) 108.5467 estimate D2E/DX2 ! ! A28 A(11,14,15) 109.7131 estimate D2E/DX2 ! ! A29 A(11,14,16) 108.7548 estimate D2E/DX2 ! ! A30 A(15,14,16) 105.9691 estimate D2E/DX2 ! ! D1 D(5,1,4,3) -165.517 estimate D2E/DX2 ! ! D2 D(5,1,4,8) 14.5766 estimate D2E/DX2 ! ! D3 D(9,1,4,3) 78.0937 estimate D2E/DX2 ! ! D4 D(9,1,4,8) -101.8127 estimate D2E/DX2 ! ! D5 D(11,1,4,3) -42.7475 estimate D2E/DX2 ! ! D6 D(11,1,4,8) 137.3461 estimate D2E/DX2 ! ! D7 D(4,1,11,12) -81.1988 estimate D2E/DX2 ! ! D8 D(4,1,11,13) 163.7915 estimate D2E/DX2 ! ! D9 D(4,1,11,14) 40.4874 estimate D2E/DX2 ! ! D10 D(5,1,11,12) 42.4311 estimate D2E/DX2 ! ! D11 D(5,1,11,13) -72.5786 estimate D2E/DX2 ! ! D12 D(5,1,11,14) 164.1173 estimate D2E/DX2 ! ! D13 D(9,1,11,12) 158.4288 estimate D2E/DX2 ! ! D14 D(9,1,11,13) 43.419 estimate D2E/DX2 ! ! D15 D(9,1,11,14) -79.8851 estimate D2E/DX2 ! ! D16 D(6,2,3,4) 165.5092 estimate D2E/DX2 ! ! D17 D(6,2,3,7) -14.5897 estimate D2E/DX2 ! ! D18 D(10,2,3,4) -78.1059 estimate D2E/DX2 ! ! D19 D(10,2,3,7) 101.7952 estimate D2E/DX2 ! ! D20 D(14,2,3,4) 42.7362 estimate D2E/DX2 ! ! D21 D(14,2,3,7) -137.3627 estimate D2E/DX2 ! ! D22 D(3,2,14,11) -40.424 estimate D2E/DX2 ! ! D23 D(3,2,14,15) -163.728 estimate D2E/DX2 ! ! D24 D(3,2,14,16) 81.2638 estimate D2E/DX2 ! ! D25 D(6,2,14,11) -164.0573 estimate D2E/DX2 ! ! D26 D(6,2,14,15) 72.6387 estimate D2E/DX2 ! ! D27 D(6,2,14,16) -42.3695 estimate D2E/DX2 ! ! D28 D(10,2,14,11) 79.9485 estimate D2E/DX2 ! ! D29 D(10,2,14,15) -43.3556 estimate D2E/DX2 ! ! D30 D(10,2,14,16) -158.3637 estimate D2E/DX2 ! ! D31 D(2,3,4,1) -0.0059 estimate D2E/DX2 ! ! D32 D(2,3,4,8) 179.8942 estimate D2E/DX2 ! ! D33 D(7,3,4,1) -179.9004 estimate D2E/DX2 ! ! D34 D(7,3,4,8) -0.0002 estimate D2E/DX2 ! ! D35 D(1,11,14,2) -0.0435 estimate D2E/DX2 ! ! D36 D(1,11,14,15) 122.8964 estimate D2E/DX2 ! ! D37 D(1,11,14,16) -121.6172 estimate D2E/DX2 ! ! D38 D(12,11,14,2) 121.5272 estimate D2E/DX2 ! ! D39 D(12,11,14,15) -115.5329 estimate D2E/DX2 ! ! D40 D(12,11,14,16) -0.0465 estimate D2E/DX2 ! ! D41 D(13,11,14,2) -122.9846 estimate D2E/DX2 ! ! D42 D(13,11,14,15) -0.0448 estimate D2E/DX2 ! ! D43 D(13,11,14,16) 115.4417 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093170 -1.408266 0.326759 2 6 0 -0.087240 1.408688 0.326680 3 6 0 -1.257214 0.671560 -0.256854 4 6 0 -1.260073 -0.666275 -0.256766 5 1 0 -0.108835 -2.474269 0.031876 6 1 0 -0.098309 2.474670 0.031505 7 1 0 -2.066017 1.270744 -0.659644 8 1 0 -2.071421 -1.262061 -0.659469 9 1 0 -0.179723 -1.394857 1.434545 10 1 0 -0.174144 1.395965 1.434453 11 6 0 1.246005 -0.773100 -0.092763 12 1 0 1.501640 -1.129484 -1.109900 13 1 0 2.046716 -1.148049 0.571124 14 6 0 1.249405 0.767802 -0.092245 15 1 0 2.051247 1.138760 0.572522 16 1 0 1.507438 1.123711 -1.108940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.816960 0.000000 3 C 2.453829 1.500903 0.000000 4 C 1.500905 2.453858 1.337838 0.000000 5 H 1.106148 3.894192 3.361306 2.162754 0.000000 6 H 3.894149 1.106150 2.162734 3.361299 4.948950 7 H 3.470189 2.215270 1.084170 2.136328 4.281808 8 H 2.215287 3.470211 2.136334 1.084166 2.408142 9 H 1.111243 3.015922 2.879565 2.135069 1.771337 10 H 3.016165 1.111249 2.135023 2.879635 4.117062 11 C 1.540397 2.591076 2.894836 2.513710 2.178326 12 H 2.164516 3.321238 3.403340 2.927364 2.388667 13 H 2.169456 3.339225 3.861668 3.442726 2.587672 14 C 2.591012 1.540407 2.513861 2.895017 3.517278 15 H 3.338602 2.169430 3.442681 3.861439 4.244082 16 H 3.321759 2.164536 2.928104 3.404316 4.106003 6 7 8 9 10 6 H 0.000000 7 H 2.408111 0.000000 8 H 4.281796 2.532811 0.000000 9 H 4.116842 3.879325 2.825075 0.000000 10 H 1.771332 2.824908 3.879339 2.790828 0.000000 11 C 3.517191 3.932956 3.400817 2.179897 3.008996 12 H 4.105188 4.323425 3.603780 3.061308 3.957256 13 H 4.244575 4.927466 4.299583 2.400717 3.485622 14 C 2.178313 3.401017 3.933189 3.008420 2.179882 15 H 2.588039 4.299711 4.927285 3.484182 2.400301 16 H 2.388332 3.604590 4.324600 3.957147 3.061158 11 12 13 14 15 11 C 0.000000 12 H 1.107667 0.000000 13 H 1.105654 1.767284 0.000000 14 C 1.540906 2.167703 2.178589 0.000000 15 H 2.178584 2.877072 2.286814 1.105656 0.000000 16 H 2.167684 2.253203 2.876513 1.107665 1.767277 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.408528 0.092886 0.328169 2 6 0 1.408431 0.095369 0.327958 3 6 0 0.667758 1.300055 -0.174879 4 6 0 -0.670079 1.298915 -0.174725 5 1 0 -2.474604 0.125356 0.034927 6 1 0 2.474344 0.129627 0.034317 7 1 0 1.264487 2.136117 -0.521777 8 1 0 -1.268323 2.133950 -0.521479 9 1 0 -1.395259 0.104078 1.439276 10 1 0 1.395567 0.106834 1.439073 11 6 0 -0.769420 -1.212822 -0.181233 12 1 0 -1.125149 -1.399881 -1.213412 13 1 0 -1.141910 -2.057867 0.426731 14 6 0 0.771486 -1.211658 -0.180800 15 1 0 1.144902 -2.055668 0.428037 16 1 0 1.128054 -1.399017 -1.212631 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174436 4.6014148 2.5922099 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.661732201270 0.175529246868 0.620148672781 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.661549101852 0.180221457895 0.619749929961 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.261880455833 2.456748241274 -0.330472484822 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 -1.266266148946 2.454593850786 -0.330182458592 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -4.676324535081 0.236888999668 0.066002215717 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 4.675832450517 0.244958757380 0.064850041642 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 2.389534186692 4.036676707822 -0.986015625962 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -2.396782731000 4.032580524596 -0.985451827870 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 21 - 21 -2.636657296896 0.196678857613 2.719837417379 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 22 - 22 2.637239923528 0.201887348004 2.719454452284 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 -1.453992217291 -2.291901905781 -0.342481516942 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 -2.126222828485 -2.645391660468 -2.293016072749 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 28 - 28 -2.157898092981 -3.888805507842 0.806404004540 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 1.457896866683 -2.289701764147 -0.341661580969 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 2.163551222262 -3.884650396823 0.808873262424 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 2.131712560270 -2.643758391320 -2.291541235913 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 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5310251597 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.175957627718E-02 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 0.9999 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07509 -0.94665 -0.94485 -0.79657 -0.75800 Alpha occ. eigenvalues -- -0.62596 -0.61635 -0.59257 -0.51298 -0.49759 Alpha occ. eigenvalues -- -0.49599 -0.47182 -0.46979 -0.42044 -0.41647 Alpha occ. eigenvalues -- -0.39558 -0.34825 Alpha virt. eigenvalues -- 0.05443 0.14747 0.15687 0.17040 0.17129 Alpha virt. eigenvalues -- 0.18696 0.20205 0.21170 0.21357 0.22904 Alpha virt. eigenvalues -- 0.23257 0.23270 0.23819 0.24066 0.24069 Alpha virt. eigenvalues -- 0.24218 0.24733 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07509 -0.94665 -0.94485 -0.79657 -0.75800 1 1 C 1S 0.35654 -0.46407 0.01484 0.36627 0.07446 2 1PX 0.09305 0.02254 0.02403 -0.11228 -0.00773 3 1PY -0.00558 0.00894 0.18614 0.01374 0.27829 4 1PZ -0.03849 0.02574 -0.00129 0.08654 0.01351 5 2 C 1S 0.35651 0.46410 0.01532 0.36621 -0.07452 6 1PX -0.09304 0.02258 -0.02433 0.11226 -0.00728 7 1PY -0.00574 -0.00909 0.18611 0.01391 -0.27834 8 1PZ -0.03846 -0.02570 -0.00134 0.08650 -0.01340 9 3 C 1S 0.35198 0.19864 0.43301 -0.20304 -0.28102 10 1PX -0.07252 0.15564 -0.13532 0.20215 -0.20584 11 1PY -0.09556 -0.07828 0.05028 -0.16561 -0.01392 12 1PZ 0.03058 0.03012 0.00071 0.09868 -0.01284 13 4 C 1S 0.35199 -0.19907 0.43279 -0.20299 0.28109 14 1PX 0.07268 0.15534 0.13540 -0.20188 -0.20578 15 1PY -0.09545 0.07851 0.05059 -0.16597 0.01364 16 1PZ 0.03055 -0.03012 0.00065 0.09873 0.01289 17 5 H 1S 0.12728 -0.22555 -0.00196 0.21342 0.04057 18 6 H 1S 0.12727 0.22557 -0.00173 0.21338 -0.04062 19 7 H 1S 0.10901 0.10022 0.18296 -0.11905 -0.20158 20 8 H 1S 0.10902 -0.10040 0.18285 -0.11902 0.20162 21 9 H 1S 0.14703 -0.19281 0.00649 0.21389 0.04129 22 10 H 1S 0.14702 0.19285 0.00670 0.21386 -0.04129 23 11 C 1S 0.35590 -0.24418 -0.38436 -0.19746 -0.34967 24 1PX 0.04889 0.14721 -0.07146 -0.14415 0.18686 25 1PY 0.07724 -0.07731 0.06876 0.15880 0.06365 26 1PZ 0.02091 -0.02816 0.00591 0.09470 0.00601 27 12 H 1S 0.14181 -0.11481 -0.17180 -0.12884 -0.20129 28 13 H 1S 0.13508 -0.11449 -0.18908 -0.10173 -0.22193 29 14 C 1S 0.35588 0.24457 -0.38415 -0.19741 0.34967 30 1PX -0.04902 0.14702 0.07148 0.14389 0.18696 31 1PY 0.07716 0.07750 0.06894 0.15904 -0.06341 32 1PZ 0.02085 0.02815 0.00597 0.09468 -0.00586 33 15 H 1S 0.13509 0.11467 -0.18897 -0.10167 0.22194 34 16 H 1S 0.14179 0.11500 -0.17173 -0.12882 0.20130 6 7 8 9 10 O O O O O Eigenvalues -- -0.62596 -0.61635 -0.59257 -0.51298 -0.49759 1 1 C 1S -0.21325 -0.02553 -0.02019 -0.01696 -0.03639 2 1PX 0.12492 0.33817 -0.00841 0.03456 0.26041 3 1PY 0.06644 -0.00877 -0.06246 0.39798 0.00477 4 1PZ -0.22751 0.05928 0.30875 0.15264 0.36974 5 2 C 1S 0.21332 -0.02527 -0.01989 -0.01689 0.03643 6 1PX 0.12548 -0.33797 0.00870 -0.03503 0.26066 7 1PY -0.06609 -0.00941 -0.06230 0.39794 -0.00491 8 1PZ 0.22698 0.05963 0.30926 0.15214 -0.36955 9 3 C 1S -0.26398 -0.02306 0.01203 0.01780 -0.08352 10 1PX -0.17564 -0.23240 -0.07899 0.26572 -0.03493 11 1PY -0.11803 -0.29178 0.19492 -0.08135 -0.07729 12 1PZ 0.08039 0.14154 0.07004 0.22654 -0.04244 13 4 C 1S 0.26396 -0.02277 0.01235 0.01793 0.08352 14 1PX -0.17625 0.23274 0.07845 -0.26560 -0.03395 15 1PY 0.11779 -0.29124 0.19526 -0.08164 0.07735 16 1PZ -0.08060 0.14138 0.06986 0.22662 0.04246 17 5 H 1S -0.13804 -0.24072 -0.06031 -0.05364 -0.28263 18 6 H 1S 0.13839 -0.24054 -0.06021 -0.05340 0.28286 19 7 H 1S -0.27105 -0.27275 0.06096 0.02139 -0.09609 20 8 H 1S 0.27126 -0.27244 0.06135 0.02157 0.09569 21 9 H 1S -0.24210 0.02743 0.20109 0.10692 0.25126 22 10 H 1S 0.24180 0.02769 0.20156 0.10666 -0.25104 23 11 C 1S 0.18362 0.00156 0.00470 -0.00969 0.05817 24 1PX -0.07761 0.17079 0.01443 0.27399 -0.00047 25 1PY -0.10735 0.16667 -0.21313 -0.24831 -0.14088 26 1PZ -0.11340 0.10006 0.38103 -0.17357 0.22261 27 12 H 1S 0.18194 -0.11935 -0.21739 0.07964 -0.10624 28 13 H 1S 0.11633 -0.08697 0.25451 -0.00329 0.20464 29 14 C 1S -0.18363 0.00134 0.00440 -0.00976 -0.05828 30 1PX -0.07749 -0.17118 -0.01444 -0.27353 -0.00010 31 1PY 0.10743 0.16653 -0.21288 -0.24859 0.14070 32 1PZ 0.11261 0.10018 0.38130 -0.17384 -0.22281 33 15 H 1S -0.11655 -0.08698 0.25441 -0.00360 -0.20462 34 16 H 1S -0.18148 -0.11968 -0.21763 0.07980 0.10636 11 12 13 14 15 O O O O O Eigenvalues -- -0.49599 -0.47182 -0.46979 -0.42044 -0.41647 1 1 C 1S -0.01265 0.09693 0.00570 0.02408 0.00264 2 1PX -0.13315 0.43088 0.00011 0.02582 -0.32995 3 1PY 0.04899 0.00745 -0.17640 -0.34541 0.03121 4 1PZ 0.10359 -0.13777 0.31428 -0.17521 -0.03583 5 2 C 1S -0.01272 -0.09697 0.00562 -0.02404 0.00271 6 1PX 0.13254 0.43092 0.00029 0.02633 0.32980 7 1PY 0.04918 -0.00646 -0.17654 0.34544 0.03060 8 1PZ 0.10417 0.13762 0.31449 0.17508 -0.03631 9 3 C 1S 0.02807 -0.03608 -0.06302 -0.01221 -0.01179 10 1PX -0.35782 0.00398 -0.10406 -0.00164 -0.26173 11 1PY -0.10481 0.27704 0.28735 -0.15086 -0.01763 12 1PZ 0.14859 -0.08755 0.04387 0.12879 -0.08678 13 4 C 1S 0.02790 0.03611 -0.06308 0.01214 -0.01182 14 1PX 0.35809 0.00438 0.10361 -0.00098 0.26173 15 1PY -0.10435 -0.27718 0.28726 0.15090 -0.01778 16 1PZ 0.14845 0.08758 0.04392 -0.12904 -0.08639 17 5 H 1S 0.06934 -0.24448 -0.06378 0.02221 0.27852 18 6 H 1S 0.06877 0.24444 -0.06388 -0.02133 0.27853 19 7 H 1S -0.23242 0.17440 0.07770 -0.14613 -0.12163 20 8 H 1S -0.23262 -0.17444 0.07747 0.14573 -0.12217 21 9 H 1S 0.06985 -0.04985 0.24694 -0.13216 -0.03602 22 10 H 1S 0.07029 0.04984 0.24702 0.13213 -0.03627 23 11 C 1S -0.07524 0.04090 0.02756 0.00125 0.01904 24 1PX -0.31115 0.00506 0.10375 -0.02709 0.44090 25 1PY -0.23696 0.27603 0.20667 0.24212 -0.03277 26 1PZ -0.18975 -0.04911 -0.25183 0.35142 0.02779 27 12 H 1S 0.19771 0.01875 0.14718 -0.29486 -0.12443 28 13 H 1S 0.09809 -0.16349 -0.24606 0.01445 -0.08086 29 14 C 1S -0.07514 -0.04095 0.02753 -0.00117 0.01905 30 1PX 0.31161 0.00566 -0.10390 -0.02816 -0.44078 31 1PY -0.23667 -0.27624 0.20634 -0.24225 -0.03273 32 1PZ -0.18929 0.04927 -0.25162 -0.35139 0.02892 33 15 H 1S 0.09820 0.16364 -0.24589 -0.01505 -0.08064 34 16 H 1S 0.19771 -0.01864 0.14688 0.29457 -0.12553 16 17 18 19 20 O O V V V Eigenvalues -- -0.39558 -0.34825 0.05443 0.14747 0.15687 1 1 C 1S -0.01474 -0.00828 -0.01486 -0.06265 0.08380 2 1PX 0.01118 -0.04301 -0.01610 -0.05750 0.18844 3 1PY -0.24082 -0.04614 0.01447 0.48051 -0.05428 4 1PZ 0.20942 -0.17939 -0.00338 0.04662 -0.08345 5 2 C 1S 0.01470 -0.00829 0.01485 -0.06264 -0.08402 6 1PX 0.01084 0.04307 -0.01607 0.05663 0.18865 7 1PY 0.24089 -0.04608 -0.01451 0.48057 0.05482 8 1PZ -0.20941 -0.17942 0.00340 0.04645 0.08366 9 3 C 1S 0.01726 0.00422 -0.00509 -0.08128 0.04964 10 1PX 0.02413 -0.01102 -0.00155 -0.07939 0.13160 11 1PY -0.25931 0.23582 -0.25881 0.19527 -0.09190 12 1PZ 0.08867 0.59122 -0.63789 -0.10973 -0.01979 13 4 C 1S -0.01728 0.00423 0.00510 -0.08126 -0.04953 14 1PX 0.02375 0.01075 -0.00187 0.07902 0.13137 15 1PY 0.25933 0.23583 0.25879 0.19539 0.09197 16 1PZ -0.08873 0.59123 0.63790 -0.10976 0.01979 17 5 H 1S -0.07093 0.07933 0.03230 -0.01482 0.15956 18 6 H 1S 0.07101 0.07937 -0.03232 -0.01475 -0.15956 19 7 H 1S -0.18566 -0.01111 0.00558 -0.12866 -0.07294 20 8 H 1S 0.18562 -0.01112 -0.00557 -0.12867 0.07292 21 9 H 1S 0.16847 -0.18276 -0.11108 -0.00161 0.01122 22 10 H 1S -0.16842 -0.18280 0.11110 -0.00160 -0.01141 23 11 C 1S 0.01006 0.05135 0.03905 0.11930 0.14102 24 1PX -0.01326 -0.00455 -0.05163 -0.10638 0.59321 25 1PY 0.24173 0.10351 0.07968 0.34544 -0.08427 26 1PZ -0.27581 0.05969 0.03145 0.12564 -0.03194 27 12 H 1S 0.19645 -0.03910 -0.00747 0.07799 0.05612 28 13 H 1S -0.28388 -0.01330 -0.01972 0.11475 0.06949 29 14 C 1S -0.01010 0.05134 -0.03904 0.11943 -0.14086 30 1PX -0.01285 0.00434 -0.05148 0.10542 0.59318 31 1PY -0.24173 0.10350 -0.07977 0.34566 0.08554 32 1PZ 0.27581 0.05970 -0.03142 0.12547 0.03233 33 15 H 1S 0.28396 -0.01321 0.01970 0.11470 -0.06942 34 16 H 1S -0.19624 -0.03916 0.00749 0.07813 -0.05608 21 22 23 24 25 V V V V V Eigenvalues -- 0.17040 0.17129 0.18696 0.20205 0.21170 1 1 C 1S 0.24762 -0.01283 0.17479 0.05661 0.03174 2 1PX 0.30822 0.02550 0.25105 0.20275 -0.21229 3 1PY 0.08633 0.47949 -0.00633 0.04256 0.00835 4 1PZ -0.28490 -0.00468 -0.23122 0.11850 -0.31563 5 2 C 1S 0.24753 0.01283 -0.17488 0.05651 -0.03187 6 1PX -0.30827 0.02633 0.25127 -0.20286 -0.21229 7 1PY 0.08571 -0.47945 0.00668 0.04237 -0.00868 8 1PZ -0.28472 0.00484 0.23111 0.11912 0.31590 9 3 C 1S -0.16964 0.15897 0.07289 -0.05299 0.12194 10 1PX -0.12807 0.20836 0.28889 -0.03415 -0.18688 11 1PY 0.31270 -0.19972 -0.14489 0.05177 -0.10226 12 1PZ -0.09866 0.14309 -0.00430 -0.03709 -0.03248 13 4 C 1S -0.16970 -0.15897 -0.07282 -0.05304 -0.12204 14 1PX 0.12770 0.20798 0.28859 0.03411 -0.18699 15 1PY 0.31305 0.20006 0.14527 0.05195 0.10178 16 1PZ -0.09865 -0.14312 0.00431 -0.03699 0.03258 17 5 H 1S 0.03455 0.02424 0.03963 0.19685 -0.32323 18 6 H 1S 0.03439 -0.02421 -0.03972 0.19718 0.32350 19 7 H 1S -0.08688 -0.05796 -0.13653 0.00809 0.06949 20 8 H 1S -0.08681 0.05799 0.13657 0.00812 -0.06925 21 9 H 1S 0.12173 0.01632 0.11466 -0.18827 0.31346 22 10 H 1S 0.12173 -0.01639 -0.11456 -0.18877 -0.31355 23 11 C 1S -0.09753 0.15066 -0.24571 -0.02966 0.03739 24 1PX 0.05673 -0.05716 -0.23884 0.00060 0.11063 25 1PY -0.18534 0.30860 -0.24144 -0.16680 0.06283 26 1PZ -0.13830 0.10310 -0.15683 0.33488 -0.15781 27 12 H 1S -0.10131 0.00835 -0.09365 0.34270 -0.14297 28 13 H 1S 0.04916 0.06393 0.02731 -0.31413 0.15030 29 14 C 1S -0.09766 -0.15063 0.24574 -0.02948 -0.03744 30 1PX -0.05594 -0.05665 -0.23930 -0.00053 0.11060 31 1PY -0.18547 -0.30881 0.24129 -0.16640 -0.06219 32 1PZ -0.13816 -0.10280 0.15623 0.33546 0.15721 33 15 H 1S 0.04914 -0.06407 -0.02706 -0.31445 -0.14958 34 16 H 1S -0.10133 -0.00826 0.09330 0.34300 0.14237 26 27 28 29 30 V V V V V Eigenvalues -- 0.21357 0.22904 0.23257 0.23270 0.23819 1 1 C 1S -0.05714 -0.22878 -0.21640 -0.09851 0.27057 2 1PX 0.25313 0.01766 0.00879 -0.02211 -0.15093 3 1PY 0.01039 -0.05799 0.01980 0.02208 0.12306 4 1PZ 0.23537 0.01841 -0.26327 -0.20549 0.02821 5 2 C 1S -0.05704 0.22866 -0.22092 0.08858 0.27054 6 1PX -0.25279 0.01771 -0.00784 -0.02245 0.15073 7 1PY 0.01003 0.05794 0.02063 -0.02094 0.12341 8 1PZ 0.23487 -0.01871 -0.27238 0.19338 0.02803 9 3 C 1S -0.13020 -0.38974 -0.15285 -0.21676 -0.24545 10 1PX -0.08591 0.19910 -0.12522 0.08584 -0.22405 11 1PY -0.09147 -0.01193 -0.14455 -0.16015 -0.10236 12 1PZ 0.02092 0.00726 0.08322 0.03915 0.03616 13 4 C 1S -0.12997 0.38975 -0.16287 0.20929 -0.24553 14 1PX 0.08629 0.19907 0.12124 0.09142 0.22422 15 1PY -0.09150 0.01221 -0.15136 0.15342 -0.10212 16 1PZ 0.02085 -0.00726 0.08482 -0.03530 0.03617 17 5 H 1S 0.34518 0.17952 0.06462 -0.00624 -0.28317 18 6 H 1S 0.34467 -0.17966 0.06437 0.00922 -0.28317 19 7 H 1S 0.21973 0.20579 0.28537 0.23690 0.35471 20 8 H 1S 0.21979 -0.20575 0.29589 -0.22325 0.35488 21 9 H 1S -0.21420 0.13326 0.35427 0.24925 -0.17848 22 10 H 1S -0.21366 -0.13292 0.36544 -0.23296 -0.17838 23 11 C 1S -0.08420 0.01203 -0.12854 0.06684 0.08995 24 1PX 0.02587 -0.01173 0.05912 -0.00707 -0.04054 25 1PY 0.12537 0.17691 0.07371 -0.15356 -0.06609 26 1PZ -0.17917 -0.21716 0.13401 0.31218 -0.00583 27 12 H 1S -0.08946 -0.18566 0.20636 0.19725 -0.06999 28 13 H 1S 0.26000 0.21545 0.06753 -0.31237 -0.09380 29 14 C 1S -0.08418 -0.01215 -0.12549 -0.07248 0.09020 30 1PX -0.02616 -0.01166 -0.05884 -0.00973 0.04067 31 1PY 0.12510 -0.17672 0.06687 0.15654 -0.06624 32 1PZ -0.17932 0.21732 0.14806 -0.30588 -0.00557 33 15 H 1S 0.26003 -0.21535 0.05336 0.31503 -0.09418 34 16 H 1S -0.08945 0.18579 0.21528 -0.18775 -0.07002 31 32 33 34 V V V V Eigenvalues -- 0.24066 0.24069 0.24218 0.24733 1 1 C 1S -0.21009 0.06383 -0.07377 0.33554 2 1PX 0.08886 -0.25416 -0.08800 -0.10843 3 1PY 0.10155 -0.04002 0.03939 0.02321 4 1PZ -0.02104 -0.03647 0.00383 0.12554 5 2 C 1S -0.21046 -0.06267 0.07374 -0.33544 6 1PX -0.09058 -0.25370 -0.08790 -0.10840 7 1PY 0.10172 0.03892 -0.03945 -0.02342 8 1PZ -0.02091 0.03656 -0.00375 -0.12541 9 3 C 1S -0.03593 -0.16288 0.00516 -0.17667 10 1PX -0.02262 0.37545 0.14583 0.10934 11 1PY -0.04733 0.21683 0.18655 -0.23187 12 1PZ 0.00934 -0.09964 -0.06562 0.11821 13 4 C 1S -0.03490 0.16310 -0.00523 0.17669 14 1PX 0.02497 0.37569 0.14623 0.10890 15 1PY -0.04866 -0.21592 -0.18637 0.23208 16 1PZ 0.00995 0.09952 0.06559 -0.11825 17 5 H 1S 0.19316 -0.24728 -0.01517 -0.23776 18 6 H 1S 0.19463 0.24616 0.01517 0.23770 19 7 H 1S 0.06301 -0.23300 -0.20697 0.23632 20 8 H 1S 0.06443 0.23263 0.20709 -0.23636 21 9 H 1S 0.14744 -0.00570 0.05183 -0.29744 22 10 H 1S 0.14754 0.00497 -0.05184 0.29730 23 11 C 1S 0.34759 -0.12227 0.38324 0.08272 24 1PX -0.21195 0.07898 -0.03534 0.04101 25 1PY -0.10991 0.09024 -0.14062 -0.10538 26 1PZ -0.04622 0.10589 -0.09151 -0.10310 27 12 H 1S -0.31027 0.19885 -0.34350 -0.12349 28 13 H 1S -0.30293 0.10090 -0.29173 -0.04708 29 14 C 1S 0.34866 0.11997 -0.38294 -0.08259 30 1PX 0.21267 0.07778 -0.03543 0.04087 31 1PY -0.11041 -0.08940 0.14054 0.10543 32 1PZ -0.04664 -0.10550 0.09132 0.10303 33 15 H 1S -0.30392 -0.09885 0.29148 0.04695 34 16 H 1S -0.31169 -0.19681 0.34321 0.12337 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08200 2 1PX -0.04081 1.07268 3 1PY -0.00486 -0.00388 0.98636 4 1PZ 0.02591 0.04394 -0.00281 1.11385 5 2 C 1S -0.02973 -0.02089 0.00257 0.01218 1.08200 6 1PX 0.02089 0.00970 0.00005 -0.01698 0.04082 7 1PY 0.00261 0.00006 -0.05097 -0.00210 -0.00478 8 1PZ 0.01218 0.01697 -0.00205 -0.01657 0.02588 9 3 C 1S -0.00201 -0.01022 -0.00052 -0.00526 0.22970 10 1PX 0.00740 0.01806 0.02187 -0.00499 0.20249 11 1PY 0.00439 -0.01301 0.00441 -0.02486 -0.35693 12 1PZ -0.01158 -0.00665 -0.01848 -0.05426 0.13742 13 4 C 1S 0.22970 0.24500 0.37784 -0.16993 -0.00201 14 1PX -0.20184 -0.11316 -0.31355 0.13739 -0.00741 15 1PY -0.35728 -0.31689 -0.41128 0.25534 0.00438 16 1PZ 0.13744 0.12753 0.24040 0.04704 -0.01158 17 5 H 1S 0.51185 -0.80254 0.02483 -0.25598 0.01047 18 6 H 1S 0.01047 0.00518 -0.00095 -0.00263 0.51185 19 7 H 1S 0.04481 0.04338 0.06670 -0.02686 -0.01875 20 8 H 1S -0.01874 -0.01313 -0.02414 0.01830 0.04481 21 9 H 1S 0.50153 0.03818 -0.00033 0.84134 0.00339 22 10 H 1S 0.00339 0.00837 0.00109 0.00656 0.50152 23 11 C 1S 0.19896 0.20157 -0.36059 -0.14856 -0.00075 24 1PX -0.15560 -0.04866 0.26452 0.10519 -0.00425 25 1PY 0.38374 0.30816 -0.51371 -0.23752 -0.00698 26 1PZ 0.14566 0.11509 -0.23722 -0.02229 -0.00343 27 12 H 1S 0.00085 0.00175 0.00527 0.00732 0.01971 28 13 H 1S -0.00895 -0.00869 0.00117 0.00214 0.01893 29 14 C 1S -0.00075 -0.01090 -0.00227 -0.00876 0.19896 30 1PX 0.00427 0.02251 -0.02041 -0.00420 0.15495 31 1PY -0.00697 0.00538 0.00877 -0.00312 0.38409 32 1PZ -0.00344 0.00230 0.00407 -0.00147 0.14545 33 15 H 1S 0.01889 0.01632 -0.03100 -0.01277 -0.00896 34 16 H 1S 0.01975 0.01577 -0.03118 -0.00835 0.00084 6 7 8 9 10 6 1PX 1.07265 7 1PY 0.00402 0.98636 8 1PZ -0.04392 -0.00286 1.11388 9 3 C 1S -0.24571 0.37738 -0.16993 1.11072 10 1PX -0.11433 0.31409 -0.13784 0.04374 1.00408 11 1PY 0.31749 -0.41011 0.25510 0.04576 0.03254 12 1PZ -0.12794 0.24011 0.04707 -0.01479 -0.01172 13 4 C 1S 0.01022 -0.00051 -0.00526 0.32295 -0.50967 14 1PX 0.01808 -0.02185 0.00502 0.50968 -0.60706 15 1PY 0.01302 0.00440 -0.02486 -0.00673 -0.00496 16 1PZ 0.00667 -0.01847 -0.05427 0.00506 0.00331 17 5 H 1S -0.00518 -0.00096 -0.00263 0.03733 -0.04674 18 6 H 1S 0.80240 0.02616 -0.25628 -0.00734 0.00175 19 7 H 1S 0.01319 -0.02411 0.01830 0.57511 0.43814 20 8 H 1S -0.04351 0.06661 -0.02687 -0.01876 0.02039 21 9 H 1S -0.00837 0.00108 0.00657 0.00043 -0.00416 22 10 H 1S -0.03785 -0.00018 0.84136 0.00340 -0.00194 23 11 C 1S 0.01090 -0.00225 -0.00874 -0.01994 0.00316 24 1PX 0.02249 0.02044 0.00420 -0.01334 -0.01602 25 1PY -0.00535 0.00881 -0.00313 -0.01369 0.01042 26 1PZ -0.00229 0.00406 -0.00149 -0.00575 0.00524 27 12 H 1S -0.01569 -0.03115 -0.00832 0.00346 0.00109 28 13 H 1S -0.01631 -0.03109 -0.01277 0.00628 -0.00193 29 14 C 1S -0.20100 -0.36099 -0.14840 -0.00005 0.00292 30 1PX -0.04771 -0.26376 -0.10466 0.00189 0.00722 31 1PY -0.30749 -0.51489 -0.23746 -0.00615 -0.01057 32 1PZ -0.11452 -0.23712 -0.02206 0.00747 0.00786 33 15 H 1S 0.00869 0.00118 0.00213 0.03592 0.02679 34 16 H 1S -0.00175 0.00527 0.00732 -0.00029 -0.00057 11 12 13 14 15 11 1PY 1.02258 12 1PZ -0.00477 1.01892 13 4 C 1S -0.00760 0.00519 1.11073 14 1PX 0.00355 -0.00349 -0.04382 1.00420 15 1PY 0.25044 0.29567 0.04569 -0.03257 1.02247 16 1PZ 0.29570 0.85289 -0.01477 0.01173 -0.00475 17 5 H 1S 0.01197 0.03259 -0.00734 -0.00176 0.00138 18 6 H 1S 0.00137 -0.01332 0.03734 0.04672 0.01205 19 7 H 1S 0.61465 -0.25515 -0.01876 -0.02040 0.00308 20 8 H 1S 0.00311 -0.00432 0.57512 -0.43925 0.61389 21 9 H 1S -0.03871 -0.10021 0.00340 0.00192 0.01687 22 10 H 1S 0.01687 0.03662 0.00043 0.00421 -0.03871 23 11 C 1S 0.02908 0.03022 -0.00005 -0.00292 0.00360 24 1PX 0.00776 -0.03490 -0.00188 0.00722 -0.00859 25 1PY 0.03001 0.06208 -0.00615 0.01057 0.00585 26 1PZ 0.01224 0.02154 0.00747 -0.00786 -0.00019 27 12 H 1S -0.00616 -0.00599 -0.00031 0.00059 0.00463 28 13 H 1S -0.00873 -0.01453 0.03594 -0.02671 -0.04301 29 14 C 1S 0.00361 0.00257 -0.01993 -0.00321 0.02905 30 1PX 0.00860 -0.00271 0.01335 -0.01596 -0.00782 31 1PY 0.00587 -0.02855 -0.01368 -0.01049 0.02998 32 1PZ -0.00018 -0.00115 -0.00573 -0.00525 0.01221 33 15 H 1S -0.04295 0.02095 0.00627 0.00195 -0.00871 34 16 H 1S 0.00460 0.00981 0.00346 -0.00108 -0.00617 16 17 18 19 20 16 1PZ 1.01892 17 5 H 1S -0.01331 0.87140 18 6 H 1S 0.03260 0.00404 0.87140 19 7 H 1S -0.00431 -0.01162 -0.01618 0.86539 20 8 H 1S -0.25505 -0.01618 -0.01162 -0.01303 0.86539 21 9 H 1S 0.03660 0.01864 -0.00118 0.00270 0.03000 22 10 H 1S -0.10023 -0.00117 0.01864 0.02999 0.00270 23 11 C 1S 0.00257 -0.01082 0.03561 0.00824 0.02544 24 1PX 0.00275 -0.00502 0.05808 0.00369 -0.01842 25 1PY -0.02856 -0.01097 0.00788 0.00447 0.04447 26 1PZ -0.00114 -0.00163 0.00444 0.00280 0.01638 27 12 H 1S 0.00977 -0.01481 -0.00588 0.00253 0.00336 28 13 H 1S 0.02097 0.00777 -0.00558 0.00725 -0.00908 29 14 C 1S 0.03022 0.03562 -0.01082 0.02544 0.00823 30 1PX 0.03478 -0.05812 0.00504 0.01834 -0.00370 31 1PY 0.06214 0.00779 -0.01097 0.04452 0.00447 32 1PZ 0.02153 0.00441 -0.00161 0.01637 0.00280 33 15 H 1S -0.01451 -0.00557 0.00781 -0.00908 0.00724 34 16 H 1S -0.00601 -0.00589 -0.01483 0.00335 0.00254 21 22 23 24 25 21 9 H 1S 0.85909 22 10 H 1S 0.02379 0.85909 23 11 C 1S 0.00264 -0.00686 1.08738 24 1PX 0.00141 0.00454 -0.02017 0.99651 25 1PY 0.00154 -0.01096 -0.03534 0.02825 1.03216 26 1PZ -0.00914 -0.00318 -0.01283 0.01289 -0.03590 27 12 H 1S 0.05940 0.00231 0.50559 -0.25592 -0.11657 28 13 H 1S -0.01734 0.00453 0.50968 -0.26768 -0.63263 29 14 C 1S -0.00688 0.00263 0.20388 0.44181 0.03373 30 1PX -0.00447 -0.00140 -0.44187 -0.74235 -0.02695 31 1PY -0.01096 0.00153 0.03308 0.02570 0.09321 32 1PZ -0.00317 -0.00914 0.01645 0.01545 0.01136 33 15 H 1S 0.00454 -0.01736 -0.00776 -0.00801 -0.00515 34 16 H 1S 0.00232 0.05938 -0.00655 -0.00457 -0.00793 26 27 28 29 30 26 1PZ 1.12748 27 12 H 1S -0.80041 0.87162 28 13 H 1S 0.49376 0.01489 0.87776 29 14 C 1S 0.01671 -0.00654 -0.00777 1.08739 30 1PX -0.01594 0.00459 0.00802 0.02023 0.99662 31 1PY 0.01133 -0.00791 -0.00516 -0.03532 -0.02830 32 1PZ 0.06679 0.00295 -0.00935 -0.01279 -0.01288 33 15 H 1S -0.00936 0.03854 -0.02384 0.50967 0.26836 34 16 H 1S 0.00293 -0.02357 0.03847 0.50559 0.25653 31 32 33 34 31 1PY 1.03202 32 1PZ -0.03588 1.12751 33 15 H 1S -0.63185 0.49441 0.87775 34 16 H 1S -0.11682 -0.80017 0.01489 0.87163 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08200 2 1PX 0.00000 1.07268 3 1PY 0.00000 0.00000 0.98636 4 1PZ 0.00000 0.00000 0.00000 1.11385 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.08200 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.07265 7 1PY 0.00000 0.98636 8 1PZ 0.00000 0.00000 1.11388 9 3 C 1S 0.00000 0.00000 0.00000 1.11072 10 1PX 0.00000 0.00000 0.00000 0.00000 1.00408 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.02258 12 1PZ 0.00000 1.01892 13 4 C 1S 0.00000 0.00000 1.11073 14 1PX 0.00000 0.00000 0.00000 1.00420 15 1PY 0.00000 0.00000 0.00000 0.00000 1.02247 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.01892 17 5 H 1S 0.00000 0.87140 18 6 H 1S 0.00000 0.00000 0.87140 19 7 H 1S 0.00000 0.00000 0.00000 0.86539 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86539 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.85909 22 10 H 1S 0.00000 0.85909 23 11 C 1S 0.00000 0.00000 1.08738 24 1PX 0.00000 0.00000 0.00000 0.99651 25 1PY 0.00000 0.00000 0.00000 0.00000 1.03216 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.12748 27 12 H 1S 0.00000 0.87162 28 13 H 1S 0.00000 0.00000 0.87776 29 14 C 1S 0.00000 0.00000 0.00000 1.08739 30 1PX 0.00000 0.00000 0.00000 0.00000 0.99662 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.03202 32 1PZ 0.00000 1.12751 33 15 H 1S 0.00000 0.00000 0.87775 34 16 H 1S 0.00000 0.00000 0.00000 0.87163 Gross orbital populations: 1 1 1 C 1S 1.08200 2 1PX 1.07268 3 1PY 0.98636 4 1PZ 1.11385 5 2 C 1S 1.08200 6 1PX 1.07265 7 1PY 0.98636 8 1PZ 1.11388 9 3 C 1S 1.11072 10 1PX 1.00408 11 1PY 1.02258 12 1PZ 1.01892 13 4 C 1S 1.11073 14 1PX 1.00420 15 1PY 1.02247 16 1PZ 1.01892 17 5 H 1S 0.87140 18 6 H 1S 0.87140 19 7 H 1S 0.86539 20 8 H 1S 0.86539 21 9 H 1S 0.85909 22 10 H 1S 0.85909 23 11 C 1S 1.08738 24 1PX 0.99651 25 1PY 1.03216 26 1PZ 1.12748 27 12 H 1S 0.87162 28 13 H 1S 0.87776 29 14 C 1S 1.08739 30 1PX 0.99662 31 1PY 1.03202 32 1PZ 1.12751 33 15 H 1S 0.87775 34 16 H 1S 0.87163 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.254887 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.254888 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.156303 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156315 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.871404 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871403 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865393 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865391 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859085 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859090 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.243536 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871623 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.877755 0.000000 0.000000 0.000000 14 C 0.000000 4.243540 0.000000 0.000000 15 H 0.000000 0.000000 0.877754 0.000000 16 H 0.000000 0.000000 0.000000 0.871633 Mulliken charges: 1 1 C -0.254887 2 C -0.254888 3 C -0.156303 4 C -0.156315 5 H 0.128596 6 H 0.128597 7 H 0.134607 8 H 0.134609 9 H 0.140915 10 H 0.140910 11 C -0.243536 12 H 0.128377 13 H 0.122245 14 C -0.243540 15 H 0.122246 16 H 0.128367 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014624 2 C 0.014619 3 C -0.021696 4 C -0.021706 11 C 0.007087 14 C 0.007073 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0006 Y= -0.4685 Z= 0.2181 Tot= 0.5167 N-N= 1.465310251597D+02 E-N=-2.511311361835D+02 KE=-2.116453433520D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.075090 -1.102321 2 O -0.946653 -0.975136 3 O -0.944849 -0.963531 4 O -0.796566 -0.808408 5 O -0.757998 -0.774284 6 O -0.625961 -0.661278 7 O -0.616352 -0.613077 8 O -0.592565 -0.598003 9 O -0.512982 -0.471818 10 O -0.497594 -0.525330 11 O -0.495993 -0.488775 12 O -0.471816 -0.475545 13 O -0.469793 -0.482087 14 O -0.420441 -0.429126 15 O -0.416470 -0.418817 16 O -0.395576 -0.424550 17 O -0.348248 -0.370183 18 V 0.054431 -0.251980 19 V 0.147468 -0.186531 20 V 0.156869 -0.183715 21 V 0.170404 -0.193742 22 V 0.171293 -0.167644 23 V 0.186960 -0.185792 24 V 0.202051 -0.242542 25 V 0.211699 -0.222165 26 V 0.213573 -0.235153 27 V 0.229042 -0.223178 28 V 0.232567 -0.228063 29 V 0.232697 -0.216057 30 V 0.238189 -0.227290 31 V 0.240657 -0.235136 32 V 0.240685 -0.176970 33 V 0.242181 -0.231101 34 V 0.247332 -0.211740 Total kinetic energy from orbitals=-2.116453433520D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016626 -0.000211542 -0.000191012 2 6 -0.000016041 0.000211340 -0.000190082 3 6 -0.000011428 0.000093281 0.000175755 4 6 -0.000011305 -0.000093045 0.000175868 5 1 0.000002287 0.000219743 -0.000015203 6 1 0.000001310 -0.000219360 -0.000015347 7 1 0.000055120 -0.000036653 0.000072361 8 1 0.000055075 0.000036276 0.000072290 9 1 0.000015631 -0.000075455 -0.000233725 10 1 0.000016079 0.000075366 -0.000234143 11 6 -0.000001736 -0.000069062 0.000115942 12 1 0.000008413 0.000016776 0.000080818 13 1 -0.000052030 0.000013570 -0.000004987 14 6 -0.000001292 0.000068688 0.000115478 15 1 -0.000051811 -0.000013117 -0.000004734 16 1 0.000008354 -0.000016804 0.000080723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234143 RMS 0.000105595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000235531 RMS 0.000076927 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00282 0.00710 0.01303 0.01382 0.01879 Eigenvalues --- 0.02787 0.02930 0.03638 0.04451 0.04736 Eigenvalues --- 0.05089 0.05791 0.05806 0.07850 0.08590 Eigenvalues --- 0.08595 0.09240 0.09262 0.09982 0.11765 Eigenvalues --- 0.12498 0.16000 0.16000 0.19493 0.20587 Eigenvalues --- 0.21871 0.27068 0.27159 0.28472 0.30439 Eigenvalues --- 0.31862 0.32468 0.32469 0.32848 0.32849 Eigenvalues --- 0.33011 0.33011 0.33064 0.33065 0.35495 Eigenvalues --- 0.35496 0.55100 RFO step: Lambda=-1.74602894D-05 EMin= 2.82114005D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00574101 RMS(Int)= 0.00001682 Iteration 2 RMS(Cart)= 0.00002147 RMS(Int)= 0.00000485 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000485 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83630 -0.00012 0.00000 -0.00035 -0.00035 2.83595 R2 2.09032 -0.00021 0.00000 -0.00063 -0.00063 2.08969 R3 2.09994 -0.00024 0.00000 -0.00072 -0.00072 2.09922 R4 2.91093 -0.00008 0.00000 -0.00027 -0.00027 2.91066 R5 2.83629 -0.00012 0.00000 -0.00035 -0.00035 2.83594 R6 2.09032 -0.00021 0.00000 -0.00063 -0.00063 2.08969 R7 2.09996 -0.00024 0.00000 -0.00073 -0.00073 2.09923 R8 2.91095 -0.00007 0.00000 -0.00027 -0.00027 2.91068 R9 2.52815 0.00008 0.00000 0.00016 0.00016 2.52830 R10 2.04878 -0.00009 0.00000 -0.00025 -0.00025 2.04853 R11 2.04878 -0.00009 0.00000 -0.00025 -0.00025 2.04853 R12 2.09319 -0.00008 0.00000 -0.00024 -0.00024 2.09295 R13 2.08938 -0.00005 0.00000 -0.00014 -0.00014 2.08925 R14 2.91189 0.00008 0.00000 0.00025 0.00025 2.91214 R15 2.08939 -0.00004 0.00000 -0.00014 -0.00014 2.08925 R16 2.09318 -0.00008 0.00000 -0.00024 -0.00024 2.09295 A1 1.94096 0.00001 0.00000 -0.00060 -0.00059 1.94037 A2 1.89764 -0.00006 0.00000 -0.00040 -0.00040 1.89724 A3 1.94569 0.00007 0.00000 0.00221 0.00219 1.94789 A4 1.85072 0.00001 0.00000 -0.00041 -0.00041 1.85031 A5 1.91461 0.00002 0.00000 -0.00032 -0.00031 1.91430 A6 1.91159 -0.00006 0.00000 -0.00063 -0.00062 1.91097 A7 1.94093 0.00001 0.00000 -0.00060 -0.00059 1.94034 A8 1.89757 -0.00006 0.00000 -0.00040 -0.00040 1.89717 A9 1.94586 0.00007 0.00000 0.00220 0.00219 1.94806 A10 1.85070 0.00001 0.00000 -0.00041 -0.00041 1.85029 A11 1.91458 0.00002 0.00000 -0.00032 -0.00031 1.91427 A12 1.91156 -0.00006 0.00000 -0.00063 -0.00062 1.91093 A13 2.08606 0.00003 0.00000 0.00218 0.00216 2.08822 A14 2.04265 -0.00003 0.00000 -0.00118 -0.00118 2.04148 A15 2.15447 0.00000 0.00000 -0.00099 -0.00099 2.15348 A16 2.08602 0.00003 0.00000 0.00218 0.00216 2.08818 A17 2.04268 -0.00003 0.00000 -0.00118 -0.00118 2.04151 A18 2.15449 0.00000 0.00000 -0.00099 -0.00099 2.15350 A19 1.89448 0.00002 0.00000 -0.00028 -0.00028 1.89420 A20 1.90311 -0.00003 0.00000 -0.00067 -0.00066 1.90245 A21 1.99782 0.00002 0.00000 0.00199 0.00197 1.99980 A22 1.84952 0.00000 0.00000 -0.00039 -0.00039 1.84913 A23 1.89815 -0.00007 0.00000 -0.00056 -0.00056 1.89760 A24 1.91486 0.00006 0.00000 -0.00026 -0.00025 1.91461 A25 1.99789 0.00002 0.00000 0.00199 0.00197 1.99986 A26 1.90306 -0.00003 0.00000 -0.00067 -0.00066 1.90240 A27 1.89450 0.00002 0.00000 -0.00029 -0.00028 1.89422 A28 1.91486 0.00006 0.00000 -0.00026 -0.00025 1.91460 A29 1.89813 -0.00007 0.00000 -0.00056 -0.00056 1.89757 A30 1.84951 0.00000 0.00000 -0.00039 -0.00039 1.84912 D1 -2.88882 0.00007 0.00000 0.00794 0.00794 -2.88088 D2 0.25441 0.00001 0.00000 0.00578 0.00578 0.26019 D3 1.36299 0.00009 0.00000 0.00901 0.00901 1.37201 D4 -1.77697 0.00003 0.00000 0.00686 0.00685 -1.77011 D5 -0.74608 0.00015 0.00000 0.00867 0.00868 -0.73741 D6 2.39714 0.00010 0.00000 0.00651 0.00652 2.40366 D7 -1.41719 -0.00008 0.00000 -0.00869 -0.00869 -1.42587 D8 2.85870 -0.00008 0.00000 -0.00772 -0.00772 2.85098 D9 0.70664 -0.00015 0.00000 -0.00828 -0.00828 0.69836 D10 0.74056 -0.00001 0.00000 -0.00815 -0.00815 0.73241 D11 -1.26674 0.00000 0.00000 -0.00718 -0.00718 -1.27392 D12 2.86439 -0.00007 0.00000 -0.00774 -0.00774 2.85664 D13 2.76510 -0.00002 0.00000 -0.00918 -0.00918 2.75593 D14 0.75781 -0.00001 0.00000 -0.00821 -0.00821 0.74960 D15 -1.39426 -0.00008 0.00000 -0.00877 -0.00877 -1.40303 D16 2.88868 -0.00007 0.00000 -0.00794 -0.00794 2.88074 D17 -0.25464 -0.00001 0.00000 -0.00578 -0.00578 -0.26042 D18 -1.36321 -0.00009 0.00000 -0.00902 -0.00902 -1.37222 D19 1.77666 -0.00003 0.00000 -0.00686 -0.00686 1.76980 D20 0.74589 -0.00015 0.00000 -0.00868 -0.00868 0.73721 D21 -2.39743 -0.00010 0.00000 -0.00652 -0.00652 -2.40395 D22 -0.70553 0.00015 0.00000 0.00829 0.00829 -0.69724 D23 -2.85759 0.00008 0.00000 0.00773 0.00773 -2.84986 D24 1.41832 0.00008 0.00000 0.00870 0.00870 1.42702 D25 -2.86334 0.00007 0.00000 0.00776 0.00776 -2.85558 D26 1.26778 0.00000 0.00000 0.00719 0.00720 1.27498 D27 -0.73949 0.00001 0.00000 0.00816 0.00816 -0.73132 D28 1.39536 0.00008 0.00000 0.00879 0.00878 1.40415 D29 -0.75670 0.00001 0.00000 0.00822 0.00822 -0.74847 D30 -2.76397 0.00002 0.00000 0.00919 0.00919 -2.75478 D31 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D32 3.13975 0.00006 0.00000 0.00230 0.00230 -3.14114 D33 -3.13985 -0.00006 0.00000 -0.00230 -0.00231 3.14103 D34 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D35 -0.00076 0.00000 0.00000 -0.00001 -0.00001 -0.00077 D36 2.14495 0.00002 0.00000 0.00035 0.00035 2.14529 D37 -2.12262 0.00002 0.00000 -0.00057 -0.00057 -2.12319 D38 2.12105 -0.00002 0.00000 0.00056 0.00055 2.12160 D39 -2.01643 0.00000 0.00000 0.00091 0.00091 -2.01552 D40 -0.00081 0.00000 0.00000 -0.00001 -0.00001 -0.00082 D41 -2.14649 -0.00002 0.00000 -0.00037 -0.00037 -2.14685 D42 -0.00078 0.00000 0.00000 -0.00001 -0.00001 -0.00079 D43 2.01484 0.00000 0.00000 -0.00093 -0.00093 2.01391 Item Value Threshold Converged? Maximum Force 0.000236 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.021775 0.001800 NO RMS Displacement 0.005738 0.001200 NO Predicted change in Energy=-8.802768D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.092969 -1.411040 0.323331 2 6 0 -0.087028 1.411461 0.323251 3 6 0 -1.258662 0.671604 -0.252974 4 6 0 -1.261520 -0.666314 -0.252884 5 1 0 -0.108471 -2.474500 0.020612 6 1 0 -0.097943 2.474897 0.020234 7 1 0 -2.069212 1.269825 -0.653322 8 1 0 -2.074611 -1.261131 -0.653144 9 1 0 -0.178650 -1.406379 1.430872 10 1 0 -0.173026 1.407488 1.430775 11 6 0 1.246312 -0.773168 -0.091188 12 1 0 1.506024 -1.128933 -1.107372 13 1 0 2.045000 -1.147827 0.575173 14 6 0 1.249712 0.767869 -0.090665 15 1 0 2.049523 1.138541 0.576584 16 1 0 1.511827 1.123147 -1.106400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.822508 0.000000 3 C 2.455275 1.500716 0.000000 4 C 1.500718 2.455303 1.337921 0.000000 5 H 1.105815 3.897788 3.360917 2.161912 0.000000 6 H 3.897743 1.105818 2.161892 3.360909 4.949408 7 H 3.470796 2.214228 1.084038 2.135731 4.280031 8 H 2.214245 3.470818 2.135737 1.084035 2.406641 9 H 1.110860 3.029099 2.884402 2.134324 1.770492 10 H 3.029347 1.110866 2.134278 2.884473 4.130685 11 C 1.540253 2.592713 2.896279 2.515310 2.177721 12 H 2.164088 3.322364 3.408140 2.933167 2.385266 13 H 2.168783 3.340504 3.861391 3.442472 2.589409 14 C 2.592649 1.540264 2.515462 2.896460 3.517101 15 H 3.339876 2.168758 3.442424 3.861156 4.245010 16 H 3.322891 2.164109 2.933912 3.409122 4.103485 6 7 8 9 10 6 H 0.000000 7 H 2.406611 0.000000 8 H 4.280018 2.530961 0.000000 9 H 4.130462 3.883317 2.821150 0.000000 10 H 1.770488 2.820981 3.883332 2.813872 0.000000 11 C 3.517010 3.934782 3.403297 2.179023 3.014325 12 H 4.102657 4.329262 3.611752 3.059050 3.961671 13 H 4.245502 4.927574 4.300326 2.396600 3.490176 14 C 2.177709 3.403498 3.935015 3.013743 2.179008 15 H 2.589784 4.300451 4.927386 3.488722 2.396184 16 H 2.384930 3.612566 4.330446 3.961561 3.058895 11 12 13 14 15 11 C 0.000000 12 H 1.107542 0.000000 13 H 1.105582 1.766865 0.000000 14 C 1.541041 2.167313 2.178466 0.000000 15 H 2.178463 2.876202 2.286373 1.105584 0.000000 16 H 2.167294 2.252087 2.875636 1.107540 1.766858 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411297 0.093081 0.324201 2 6 0 1.411209 0.095429 0.323989 3 6 0 0.667864 1.300885 -0.172459 4 6 0 -0.670057 1.299811 -0.172304 5 1 0 -2.474829 0.125727 0.023102 6 1 0 2.474577 0.129750 0.022486 7 1 0 1.263666 2.138202 -0.517508 8 1 0 -1.267294 2.136161 -0.517207 9 1 0 -1.406774 0.104330 1.434995 10 1 0 1.407097 0.106969 1.434787 11 6 0 -0.769546 -1.213521 -0.179115 12 1 0 -1.124653 -1.405562 -1.210458 13 1 0 -1.141795 -2.056182 0.432165 14 6 0 0.771494 -1.212433 -0.178676 15 1 0 1.144576 -2.054089 0.433485 16 1 0 1.127434 -1.404819 -1.209665 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6128106 4.6016611 2.5870950 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5043365317 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1_IRC_initial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000200 0.000000 0.000025 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.177219985696E-02 A.U. after 9 cycles NFock= 8 Conv=0.80D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043597 0.000105601 -0.000047553 2 6 -0.000044109 -0.000105444 -0.000047338 3 6 0.000186231 -0.000176089 -0.000031763 4 6 0.000187157 0.000175290 -0.000031897 5 1 0.000004791 0.000014921 -0.000086383 6 1 0.000004720 -0.000014935 -0.000086501 7 1 -0.000098620 0.000025049 0.000101136 8 1 -0.000098784 -0.000024655 0.000101080 9 1 -0.000035707 -0.000047818 0.000007334 10 1 -0.000035465 0.000048059 0.000007149 11 6 -0.000046086 0.000075914 0.000031854 12 1 0.000019673 0.000005595 -0.000014242 13 1 0.000013291 0.000024302 0.000039712 14 6 -0.000046377 -0.000075771 0.000031772 15 1 0.000013082 -0.000024394 0.000039809 16 1 0.000019802 -0.000005625 -0.000014169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000187157 RMS 0.000072409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000201368 RMS 0.000042818 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.26D-05 DEPred=-8.80D-06 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 4.43D-02 DXNew= 5.0454D-01 1.3279D-01 Trust test= 1.43D+00 RLast= 4.43D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00281 0.00308 0.01302 0.01548 0.01878 Eigenvalues --- 0.02784 0.02997 0.03625 0.04597 0.04733 Eigenvalues --- 0.05079 0.05745 0.05800 0.07871 0.08614 Eigenvalues --- 0.08643 0.09271 0.09281 0.09995 0.11782 Eigenvalues --- 0.12525 0.16000 0.16008 0.19539 0.20619 Eigenvalues --- 0.21843 0.27080 0.27262 0.28575 0.30462 Eigenvalues --- 0.31567 0.32468 0.32672 0.32848 0.32879 Eigenvalues --- 0.33011 0.33050 0.33064 0.34014 0.35495 Eigenvalues --- 0.36079 0.56126 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.00022604D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.81821 -0.81821 Iteration 1 RMS(Cart)= 0.00792964 RMS(Int)= 0.00003178 Iteration 2 RMS(Cart)= 0.00003852 RMS(Int)= 0.00001079 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83595 -0.00012 -0.00029 -0.00056 -0.00084 2.83510 R2 2.08969 0.00001 -0.00051 0.00029 -0.00022 2.08947 R3 2.09922 0.00001 -0.00059 0.00034 -0.00026 2.09896 R4 2.91066 -0.00004 -0.00022 -0.00011 -0.00033 2.91032 R5 2.83594 -0.00012 -0.00029 -0.00055 -0.00084 2.83510 R6 2.08969 0.00001 -0.00051 0.00029 -0.00022 2.08947 R7 2.09923 0.00001 -0.00059 0.00033 -0.00026 2.09897 R8 2.91068 -0.00004 -0.00022 -0.00011 -0.00033 2.91034 R9 2.52830 -0.00020 0.00013 -0.00071 -0.00058 2.52772 R10 2.04853 0.00005 -0.00020 0.00035 0.00015 2.04868 R11 2.04853 0.00005 -0.00020 0.00035 0.00015 2.04868 R12 2.09295 0.00002 -0.00019 0.00018 -0.00001 2.09294 R13 2.08925 0.00003 -0.00011 0.00019 0.00008 2.08933 R14 2.91214 -0.00013 0.00021 -0.00088 -0.00067 2.91147 R15 2.08925 0.00003 -0.00011 0.00019 0.00008 2.08933 R16 2.09295 0.00002 -0.00019 0.00018 -0.00001 2.09293 A1 1.94037 -0.00002 -0.00049 -0.00093 -0.00140 1.93897 A2 1.89724 -0.00004 -0.00033 -0.00012 -0.00044 1.89679 A3 1.94789 0.00005 0.00179 0.00102 0.00278 1.95066 A4 1.85031 0.00002 -0.00033 0.00017 -0.00017 1.85014 A5 1.91430 -0.00001 -0.00026 -0.00063 -0.00088 1.91342 A6 1.91097 0.00000 -0.00051 0.00048 -0.00003 1.91094 A7 1.94034 -0.00002 -0.00049 -0.00093 -0.00140 1.93894 A8 1.89717 -0.00004 -0.00033 -0.00012 -0.00044 1.89672 A9 1.94806 0.00005 0.00179 0.00102 0.00278 1.95084 A10 1.85029 0.00002 -0.00033 0.00017 -0.00017 1.85012 A11 1.91427 -0.00001 -0.00026 -0.00063 -0.00088 1.91339 A12 1.91093 0.00000 -0.00051 0.00047 -0.00003 1.91090 A13 2.08822 0.00001 0.00177 0.00073 0.00246 2.09069 A14 2.04148 0.00000 -0.00096 -0.00029 -0.00124 2.04024 A15 2.15348 -0.00001 -0.00081 -0.00044 -0.00123 2.15225 A16 2.08818 0.00001 0.00177 0.00073 0.00246 2.09064 A17 2.04151 0.00000 -0.00096 -0.00029 -0.00124 2.04027 A18 2.15350 -0.00001 -0.00081 -0.00044 -0.00123 2.15227 A19 1.89420 0.00003 -0.00023 0.00029 0.00007 1.89427 A20 1.90245 0.00001 -0.00054 -0.00016 -0.00069 1.90176 A21 1.99980 -0.00002 0.00162 0.00062 0.00220 2.00200 A22 1.84913 0.00000 -0.00032 0.00015 -0.00018 1.84895 A23 1.89760 -0.00002 -0.00046 -0.00023 -0.00067 1.89692 A24 1.91461 0.00001 -0.00021 -0.00070 -0.00090 1.91371 A25 1.99986 -0.00002 0.00161 0.00063 0.00221 2.00207 A26 1.90240 0.00001 -0.00054 -0.00016 -0.00069 1.90171 A27 1.89422 0.00003 -0.00023 0.00029 0.00007 1.89429 A28 1.91460 0.00001 -0.00021 -0.00070 -0.00090 1.91371 A29 1.89757 -0.00002 -0.00046 -0.00023 -0.00067 1.89690 A30 1.84912 0.00000 -0.00032 0.00015 -0.00018 1.84893 D1 -2.88088 0.00002 0.00650 0.00399 0.01050 -2.87038 D2 0.26019 0.00006 0.00473 0.00990 0.01463 0.27482 D3 1.37201 0.00004 0.00738 0.00439 0.01176 1.38377 D4 -1.77011 0.00007 0.00561 0.01030 0.01590 -1.75421 D5 -0.73741 0.00004 0.00710 0.00324 0.01034 -0.72707 D6 2.40366 0.00007 0.00533 0.00914 0.01448 2.41814 D7 -1.42587 -0.00002 -0.00711 -0.00343 -0.01054 -1.43642 D8 2.85098 -0.00004 -0.00632 -0.00368 -0.01000 2.84098 D9 0.69836 -0.00005 -0.00678 -0.00308 -0.00986 0.68849 D10 0.73241 -0.00001 -0.00667 -0.00436 -0.01103 0.72138 D11 -1.27392 -0.00003 -0.00588 -0.00461 -0.01049 -1.28441 D12 2.85664 -0.00004 -0.00634 -0.00402 -0.01036 2.84629 D13 2.75593 0.00000 -0.00751 -0.00425 -0.01175 2.74417 D14 0.74960 -0.00002 -0.00672 -0.00450 -0.01122 0.73838 D15 -1.40303 -0.00003 -0.00718 -0.00390 -0.01108 -1.41410 D16 2.88074 -0.00002 -0.00650 -0.00400 -0.01051 2.87023 D17 -0.26042 -0.00006 -0.00473 -0.00991 -0.01465 -0.27507 D18 -1.37222 -0.00004 -0.00738 -0.00440 -0.01178 -1.38400 D19 1.76980 -0.00007 -0.00561 -0.01031 -0.01591 1.75389 D20 0.73721 -0.00004 -0.00710 -0.00324 -0.01035 0.72685 D21 -2.40395 -0.00007 -0.00534 -0.00915 -0.01449 -2.41844 D22 -0.69724 0.00005 0.00679 0.00312 0.00991 -0.68733 D23 -2.84986 0.00004 0.00633 0.00371 0.01005 -2.83981 D24 1.42702 0.00002 0.00712 0.00347 0.01059 1.43761 D25 -2.85558 0.00004 0.00635 0.00405 0.01040 -2.84518 D26 1.27498 0.00003 0.00589 0.00464 0.01054 1.28552 D27 -0.73132 0.00001 0.00668 0.00440 0.01108 -0.72025 D28 1.40415 0.00003 0.00719 0.00393 0.01112 1.41527 D29 -0.74847 0.00002 0.00673 0.00453 0.01126 -0.73722 D30 -2.75478 0.00000 0.00752 0.00429 0.01180 -2.74298 D31 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00011 D32 -3.14114 -0.00004 0.00189 -0.00631 -0.00442 3.13763 D33 3.14103 0.00004 -0.00189 0.00631 0.00441 -3.13775 D34 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D35 -0.00077 0.00000 -0.00001 -0.00002 -0.00003 -0.00080 D36 2.14529 0.00000 0.00028 -0.00032 -0.00004 2.14525 D37 -2.12319 0.00000 -0.00047 -0.00066 -0.00112 -2.12431 D38 2.12160 0.00000 0.00045 0.00061 0.00106 2.12266 D39 -2.01552 0.00000 0.00074 0.00031 0.00105 -2.01447 D40 -0.00082 0.00000 -0.00001 -0.00002 -0.00003 -0.00085 D41 -2.14685 0.00000 -0.00030 0.00028 -0.00002 -2.14687 D42 -0.00079 0.00000 -0.00001 -0.00002 -0.00003 -0.00082 D43 2.01391 0.00000 -0.00076 -0.00036 -0.00111 2.01280 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.029442 0.001800 NO RMS Displacement 0.007925 0.001200 NO Predicted change in Energy=-6.994255D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.092590 -1.413875 0.318374 2 6 0 -0.086640 1.414295 0.318286 3 6 0 -1.259739 0.671449 -0.249894 4 6 0 -1.262596 -0.666159 -0.249800 5 1 0 -0.107742 -2.474144 0.005056 6 1 0 -0.097214 2.474531 0.004654 7 1 0 -2.075153 1.268605 -0.642085 8 1 0 -2.080547 -1.259894 -0.641896 9 1 0 -0.178472 -1.420510 1.425752 10 1 0 -0.172800 1.421638 1.425643 11 6 0 1.247171 -0.772992 -0.089233 12 1 0 1.512939 -1.128050 -1.104090 13 1 0 2.042923 -1.146733 0.581216 14 6 0 1.250573 0.767688 -0.088693 15 1 0 2.047420 1.137437 0.582673 16 1 0 1.518771 1.122253 -1.103080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.828176 0.000000 3 C 2.456367 1.500270 0.000000 4 C 1.500271 2.456397 1.337612 0.000000 5 H 1.105698 3.901092 3.359591 2.160427 0.000000 6 H 3.901043 1.105702 2.160407 3.359582 4.948686 7 H 3.471129 2.213080 1.084117 2.134819 4.277578 8 H 2.213098 3.471153 2.134825 1.084115 2.405184 9 H 1.110724 3.044838 2.890195 2.133505 1.770177 10 H 3.045097 1.110729 2.133459 2.890271 4.147218 11 C 1.540076 2.594099 2.897727 2.517166 2.176833 12 H 2.163983 3.323451 3.414029 2.940536 2.380920 13 H 2.168148 3.341113 3.860583 3.442091 2.592169 14 C 2.594033 1.540088 2.517322 2.897911 3.516147 15 H 3.340463 2.168124 3.442036 3.860334 4.245219 16 H 3.323998 2.164004 2.941304 3.415042 4.099706 6 7 8 9 10 6 H 0.000000 7 H 2.405155 0.000000 8 H 4.277565 2.528505 0.000000 9 H 4.146983 3.886476 2.814047 0.000000 10 H 1.770172 2.813871 3.886494 2.842154 0.000000 11 C 3.516048 3.938478 3.408258 2.178742 3.021187 12 H 4.098841 4.339564 3.625486 3.057205 3.967641 13 H 4.245723 4.928375 4.302535 2.392235 3.495571 14 C 2.176822 3.408462 3.938716 3.020584 2.178727 15 H 2.592563 4.302656 4.928172 3.494063 2.391808 16 H 2.380575 3.626325 4.340785 3.967527 3.057039 11 12 13 14 15 11 C 0.000000 12 H 1.107535 0.000000 13 H 1.105624 1.766772 0.000000 14 C 1.540684 2.166493 2.177523 0.000000 15 H 2.177521 2.874591 2.284176 1.105627 0.000000 16 H 2.166473 2.250311 2.874002 1.107532 1.766766 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.414131 0.093329 0.319135 2 6 0 1.414044 0.095680 0.318916 3 6 0 0.667709 1.301650 -0.170399 4 6 0 -0.669903 1.300577 -0.170239 5 1 0 -2.474472 0.126091 0.007410 6 1 0 2.474212 0.130106 0.006771 7 1 0 1.262434 2.142993 -0.507673 8 1 0 -1.266070 2.140957 -0.507362 9 1 0 -1.420906 0.105667 1.429770 10 1 0 1.421247 0.108339 1.429549 11 6 0 -0.769369 -1.214616 -0.176241 12 1 0 -1.123750 -1.413632 -1.206503 13 1 0 -1.140711 -2.054111 0.440004 14 6 0 0.771315 -1.213533 -0.175784 15 1 0 1.143464 -2.052006 0.441372 16 1 0 1.126561 -1.412927 -1.205672 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6100502 4.6013684 2.5814664 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4776143474 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1_IRC_initial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000317 0.000000 0.000001 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.177977858323E-02 A.U. after 10 cycles NFock= 9 Conv=0.51D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000089967 0.000154539 -0.000017637 2 6 0.000089342 -0.000154937 -0.000018358 3 6 0.000029259 -0.000033328 0.000037605 4 6 0.000029126 0.000033146 0.000037113 5 1 0.000029004 -0.000153837 -0.000080692 6 1 0.000029638 0.000153494 -0.000080818 7 1 -0.000093605 0.000069746 -0.000041351 8 1 -0.000093799 -0.000069223 -0.000041377 9 1 -0.000050183 -0.000002498 0.000103306 10 1 -0.000050258 0.000002835 0.000103438 11 6 -0.000054348 -0.000017436 0.000005360 12 1 -0.000003850 -0.000033302 -0.000047724 13 1 0.000053856 -0.000024955 0.000041340 14 6 -0.000054388 0.000017853 0.000005868 15 1 0.000053630 0.000024542 0.000041483 16 1 -0.000003392 0.000033362 -0.000047556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154937 RMS 0.000066801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000169984 RMS 0.000042100 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.58D-06 DEPred=-6.99D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 6.51D-02 DXNew= 5.0454D-01 1.9540D-01 Trust test= 1.08D+00 RLast= 6.51D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00264 0.00280 0.01299 0.01550 0.01876 Eigenvalues --- 0.02781 0.02967 0.03610 0.04612 0.04730 Eigenvalues --- 0.05079 0.05721 0.05792 0.07896 0.08635 Eigenvalues --- 0.08678 0.09294 0.09305 0.10029 0.11803 Eigenvalues --- 0.12649 0.16000 0.16008 0.19594 0.20659 Eigenvalues --- 0.21824 0.27094 0.27302 0.28576 0.30489 Eigenvalues --- 0.32024 0.32468 0.32680 0.32848 0.32889 Eigenvalues --- 0.33011 0.33048 0.33064 0.34498 0.35495 Eigenvalues --- 0.37230 0.56197 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.97634930D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06420 -0.00524 -0.05896 Iteration 1 RMS(Cart)= 0.00132773 RMS(Int)= 0.00000189 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000163 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83510 0.00006 -0.00008 0.00021 0.00013 2.83523 R2 2.08947 0.00017 -0.00005 0.00054 0.00049 2.08996 R3 2.09896 0.00011 -0.00006 0.00035 0.00029 2.09925 R4 2.91032 -0.00001 -0.00004 -0.00006 -0.00009 2.91023 R5 2.83510 0.00006 -0.00007 0.00021 0.00013 2.83523 R6 2.08947 0.00017 -0.00005 0.00054 0.00049 2.08996 R7 2.09897 0.00011 -0.00006 0.00035 0.00029 2.09926 R8 2.91034 -0.00001 -0.00004 -0.00006 -0.00009 2.91025 R9 2.52772 0.00006 -0.00003 0.00011 0.00008 2.52780 R10 2.04868 0.00012 -0.00001 0.00037 0.00036 2.04905 R11 2.04868 0.00012 0.00000 0.00037 0.00036 2.04904 R12 2.09294 0.00005 -0.00001 0.00017 0.00016 2.09309 R13 2.08933 0.00007 0.00000 0.00023 0.00023 2.08955 R14 2.91147 0.00006 -0.00003 0.00017 0.00014 2.91161 R15 2.08933 0.00007 0.00000 0.00023 0.00023 2.08956 R16 2.09293 0.00005 -0.00001 0.00017 0.00016 2.09309 A1 1.93897 0.00001 -0.00012 -0.00007 -0.00019 1.93877 A2 1.89679 -0.00003 -0.00005 -0.00021 -0.00026 1.89653 A3 1.95066 0.00002 0.00031 0.00020 0.00050 1.95117 A4 1.85014 0.00001 -0.00004 0.00014 0.00011 1.85025 A5 1.91342 -0.00004 -0.00007 -0.00048 -0.00055 1.91288 A6 1.91094 0.00003 -0.00004 0.00042 0.00038 1.91132 A7 1.93894 0.00001 -0.00012 -0.00007 -0.00019 1.93874 A8 1.89672 -0.00003 -0.00005 -0.00021 -0.00026 1.89646 A9 1.95084 0.00002 0.00031 0.00021 0.00051 1.95135 A10 1.85012 0.00001 -0.00004 0.00014 0.00011 1.85023 A11 1.91339 -0.00004 -0.00007 -0.00048 -0.00055 1.91284 A12 1.91090 0.00003 -0.00004 0.00042 0.00038 1.91128 A13 2.09069 -0.00002 0.00029 0.00008 0.00036 2.09105 A14 2.04024 0.00001 -0.00015 -0.00005 -0.00020 2.04004 A15 2.15225 0.00001 -0.00014 -0.00003 -0.00016 2.15209 A16 2.09064 -0.00002 0.00029 0.00008 0.00036 2.09100 A17 2.04027 0.00001 -0.00015 -0.00005 -0.00020 2.04007 A18 2.15227 0.00001 -0.00014 -0.00003 -0.00016 2.15210 A19 1.89427 -0.00002 -0.00001 -0.00027 -0.00029 1.89399 A20 1.90176 0.00001 -0.00008 0.00006 -0.00003 1.90173 A21 2.00200 0.00000 0.00026 0.00011 0.00036 2.00236 A22 1.84895 0.00000 -0.00003 0.00000 -0.00004 1.84891 A23 1.89692 0.00002 -0.00008 0.00005 -0.00002 1.89690 A24 1.91371 0.00000 -0.00007 0.00005 -0.00002 1.91369 A25 2.00207 0.00000 0.00026 0.00011 0.00037 2.00243 A26 1.90171 0.00001 -0.00008 0.00006 -0.00003 1.90168 A27 1.89429 -0.00002 -0.00001 -0.00027 -0.00029 1.89400 A28 1.91371 0.00000 -0.00007 0.00005 -0.00002 1.91368 A29 1.89690 0.00002 -0.00008 0.00005 -0.00003 1.89687 A30 1.84893 0.00000 -0.00003 0.00000 -0.00004 1.84890 D1 -2.87038 0.00003 0.00114 0.00107 0.00222 -2.86816 D2 0.27482 0.00002 0.00128 0.00090 0.00218 0.27700 D3 1.38377 0.00003 0.00129 0.00106 0.00235 1.38612 D4 -1.75421 0.00002 0.00143 0.00089 0.00231 -1.75190 D5 -0.72707 0.00000 0.00118 0.00055 0.00173 -0.72534 D6 2.41814 -0.00001 0.00131 0.00038 0.00169 2.41983 D7 -1.43642 0.00000 -0.00119 -0.00042 -0.00161 -1.43803 D8 2.84098 0.00000 -0.00110 -0.00030 -0.00140 2.83958 D9 0.68849 0.00000 -0.00112 -0.00049 -0.00161 0.68688 D10 0.72138 -0.00001 -0.00119 -0.00071 -0.00190 0.71947 D11 -1.28441 0.00000 -0.00110 -0.00059 -0.00169 -1.28611 D12 2.84629 0.00000 -0.00112 -0.00078 -0.00190 2.84438 D13 2.74417 0.00000 -0.00130 -0.00057 -0.00187 2.74231 D14 0.73838 0.00001 -0.00120 -0.00045 -0.00166 0.73672 D15 -1.41410 0.00001 -0.00123 -0.00064 -0.00187 -1.41597 D16 2.87023 -0.00003 -0.00114 -0.00108 -0.00222 2.86801 D17 -0.27507 -0.00002 -0.00128 -0.00091 -0.00219 -0.27726 D18 -1.38400 -0.00003 -0.00129 -0.00107 -0.00236 -1.38636 D19 1.75389 -0.00002 -0.00143 -0.00090 -0.00233 1.75156 D20 0.72685 0.00000 -0.00118 -0.00056 -0.00174 0.72512 D21 -2.41844 0.00001 -0.00131 -0.00039 -0.00170 -2.42015 D22 -0.68733 0.00000 0.00113 0.00053 0.00165 -0.68568 D23 -2.83981 0.00000 0.00110 0.00034 0.00144 -2.83837 D24 1.43761 0.00000 0.00119 0.00046 0.00165 1.43926 D25 -2.84518 0.00000 0.00113 0.00082 0.00194 -2.84324 D26 1.28552 0.00000 0.00110 0.00063 0.00173 1.28725 D27 -0.72025 0.00001 0.00119 0.00075 0.00194 -0.71830 D28 1.41527 -0.00001 0.00123 0.00068 0.00191 1.41718 D29 -0.73722 -0.00001 0.00121 0.00049 0.00170 -0.73552 D30 -2.74298 0.00000 0.00130 0.00061 0.00191 -2.74107 D31 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D32 3.13763 0.00001 -0.00015 0.00018 0.00003 3.13767 D33 -3.13775 -0.00001 0.00015 -0.00018 -0.00004 -3.13778 D34 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D35 -0.00080 0.00000 0.00000 -0.00003 -0.00003 -0.00083 D36 2.14525 0.00000 0.00002 0.00016 0.00018 2.14544 D37 -2.12431 0.00001 -0.00011 0.00022 0.00011 -2.12420 D38 2.12266 -0.00001 0.00010 -0.00027 -0.00017 2.12250 D39 -2.01447 -0.00001 0.00012 -0.00008 0.00004 -2.01443 D40 -0.00085 0.00000 0.00000 -0.00003 -0.00003 -0.00088 D41 -2.14687 0.00000 -0.00002 -0.00022 -0.00024 -2.14711 D42 -0.00082 0.00000 0.00000 -0.00003 -0.00003 -0.00085 D43 2.01280 0.00001 -0.00013 0.00002 -0.00010 2.01270 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.005385 0.001800 NO RMS Displacement 0.001328 0.001200 NO Predicted change in Energy=-4.295230D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.092460 -1.414400 0.317728 2 6 0 -0.086510 1.414822 0.317632 3 6 0 -1.260048 0.671469 -0.249165 4 6 0 -1.262906 -0.666183 -0.249065 5 1 0 -0.107250 -2.474299 0.002230 6 1 0 -0.096722 2.474680 0.001804 7 1 0 -2.076113 1.268584 -0.640598 8 1 0 -2.081507 -1.259877 -0.640399 9 1 0 -0.178669 -1.423135 1.425220 10 1 0 -0.172999 1.424282 1.425101 11 6 0 1.247329 -0.773030 -0.088830 12 1 0 1.513704 -1.128081 -1.103621 13 1 0 2.042833 -1.146798 0.582097 14 6 0 1.250735 0.767725 -0.088273 15 1 0 2.047317 1.137482 0.583601 16 1 0 1.519573 1.122299 -1.102578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.829228 0.000000 3 C 2.456722 1.500340 0.000000 4 C 1.500342 2.456752 1.337656 0.000000 5 H 1.105958 3.901944 3.359762 2.160549 0.000000 6 H 3.901893 1.105961 2.160528 3.359753 4.948990 7 H 3.471552 2.213167 1.084310 2.134931 4.277713 8 H 2.213186 3.471577 2.134937 1.084307 2.405303 9 H 1.110876 3.047826 2.891421 2.133489 1.770578 10 H 3.048094 1.110881 2.133440 2.891500 4.150641 11 C 1.540026 2.594424 2.898142 2.517612 2.176578 12 H 2.163787 3.323703 3.414993 2.941629 2.379643 13 H 2.168174 3.341548 3.860844 3.442344 2.592559 14 C 2.594356 1.540038 2.517773 2.898333 3.516111 15 H 3.340874 2.168150 3.442286 3.860585 4.245600 16 H 3.324269 2.163809 2.942423 3.416042 4.099106 6 7 8 9 10 6 H 0.000000 7 H 2.405273 0.000000 8 H 4.277699 2.528467 0.000000 9 H 4.150396 3.887577 2.813223 0.000000 10 H 1.770573 2.813041 3.887595 2.847422 0.000000 11 C 3.516007 3.939278 3.409164 2.179094 3.022830 12 H 4.098210 4.341104 3.627326 3.057158 3.969125 13 H 4.246120 4.928973 4.303192 2.392131 3.497287 14 C 2.176567 3.409375 3.939524 3.022205 2.179079 15 H 2.592968 4.303316 4.928762 3.495726 2.391690 16 H 2.379286 3.628193 4.342367 3.969008 3.056985 11 12 13 14 15 11 C 0.000000 12 H 1.107618 0.000000 13 H 1.105745 1.766910 0.000000 14 C 1.540760 2.166603 2.177663 0.000000 15 H 2.177660 2.874759 2.284285 1.105748 0.000000 16 H 2.166582 2.250388 2.874149 1.107616 1.766903 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.414658 0.093261 0.318361 2 6 0 1.414569 0.095674 0.318134 3 6 0 0.667702 1.301902 -0.169948 4 6 0 -0.669953 1.300802 -0.169784 5 1 0 -2.474628 0.125740 0.004431 6 1 0 2.474360 0.129858 0.003770 7 1 0 1.262368 2.143806 -0.506548 8 1 0 -1.266098 2.141718 -0.506226 9 1 0 -1.423533 0.106075 1.429128 10 1 0 1.423888 0.108823 1.428899 11 6 0 -0.769382 -1.214839 -0.175779 12 1 0 -1.123749 -1.414623 -1.205986 13 1 0 -1.140733 -2.054036 0.441082 14 6 0 0.771378 -1.213730 -0.175305 15 1 0 1.143551 -2.051873 0.442499 16 1 0 1.126639 -1.413911 -1.205125 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088531 4.6008541 2.5802365 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4656700831 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1_IRC_initial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000040 0.000000 -0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.178023396694E-02 A.U. after 9 cycles NFock= 8 Conv=0.23D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017648 0.000095146 -0.000000263 2 6 0.000017188 -0.000095416 -0.000000986 3 6 0.000050547 -0.000061034 0.000013513 4 6 0.000050611 0.000060831 0.000012959 5 1 0.000002359 -0.000051359 -0.000024139 6 1 0.000002550 0.000051265 -0.000024308 7 1 -0.000024802 0.000017184 -0.000001882 8 1 -0.000024786 -0.000016975 -0.000001907 9 1 -0.000019052 0.000005060 0.000014204 10 1 -0.000019137 -0.000004872 0.000014373 11 6 -0.000037766 0.000025154 0.000007871 12 1 0.000002189 -0.000003560 -0.000015822 13 1 0.000009066 0.000004273 0.000006794 14 6 -0.000037978 -0.000024896 0.000008263 15 1 0.000008820 -0.000004386 0.000007034 16 1 0.000002542 0.000003587 -0.000015705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095416 RMS 0.000031022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067929 RMS 0.000016208 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.55D-07 DEPred=-4.30D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.06D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00265 0.00280 0.01299 0.01551 0.01876 Eigenvalues --- 0.02780 0.03035 0.03608 0.04597 0.04730 Eigenvalues --- 0.05076 0.05681 0.05790 0.07900 0.08639 Eigenvalues --- 0.08741 0.09218 0.09309 0.09873 0.11806 Eigenvalues --- 0.12416 0.16000 0.16004 0.19602 0.20666 Eigenvalues --- 0.21654 0.27097 0.27432 0.28298 0.30493 Eigenvalues --- 0.31275 0.32468 0.32763 0.32848 0.32945 Eigenvalues --- 0.32970 0.33011 0.33064 0.34544 0.35495 Eigenvalues --- 0.35972 0.58181 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.34640600D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.14525 -0.08931 -0.14288 0.08694 Iteration 1 RMS(Cart)= 0.00016787 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83523 -0.00004 0.00000 -0.00012 -0.00011 2.83512 R2 2.08996 0.00006 0.00011 0.00011 0.00022 2.09018 R3 2.09925 0.00002 0.00009 -0.00003 0.00006 2.09931 R4 2.91023 -0.00003 -0.00001 -0.00014 -0.00015 2.91008 R5 2.83523 -0.00004 0.00000 -0.00012 -0.00011 2.83512 R6 2.08996 0.00006 0.00011 0.00011 0.00022 2.09019 R7 2.09926 0.00002 0.00009 -0.00003 0.00006 2.09932 R8 2.91025 -0.00003 -0.00001 -0.00014 -0.00015 2.91010 R9 2.52780 -0.00007 -0.00003 -0.00008 -0.00011 2.52769 R10 2.04905 0.00003 0.00008 0.00004 0.00012 2.04917 R11 2.04904 0.00003 0.00008 0.00004 0.00012 2.04916 R12 2.09309 0.00002 0.00004 0.00002 0.00006 2.09316 R13 2.08955 0.00001 0.00005 0.00000 0.00005 2.08960 R14 2.91161 -0.00005 -0.00004 -0.00012 -0.00016 2.91145 R15 2.08956 0.00001 0.00005 0.00000 0.00005 2.08961 R16 2.09309 0.00002 0.00004 0.00002 0.00006 2.09315 A1 1.93877 0.00000 -0.00005 0.00000 -0.00005 1.93872 A2 1.89653 -0.00001 -0.00003 -0.00014 -0.00016 1.89637 A3 1.95117 0.00001 0.00004 0.00004 0.00008 1.95125 A4 1.85025 0.00000 0.00004 0.00004 0.00008 1.85033 A5 1.91288 -0.00001 -0.00010 -0.00002 -0.00012 1.91276 A6 1.91132 0.00001 0.00011 0.00008 0.00018 1.91150 A7 1.93874 0.00000 -0.00006 0.00000 -0.00005 1.93869 A8 1.89646 -0.00001 -0.00003 -0.00014 -0.00017 1.89629 A9 1.95135 0.00001 0.00004 0.00004 0.00009 1.95143 A10 1.85023 0.00000 0.00004 0.00004 0.00008 1.85031 A11 1.91284 -0.00001 -0.00010 -0.00002 -0.00012 1.91272 A12 1.91128 0.00001 0.00011 0.00007 0.00018 1.91146 A13 2.09105 0.00000 0.00000 0.00000 0.00000 2.09105 A14 2.04004 0.00000 0.00000 -0.00002 -0.00002 2.04003 A15 2.15209 0.00000 -0.00001 0.00003 0.00002 2.15210 A16 2.09100 0.00000 0.00000 -0.00001 0.00000 2.09100 A17 2.04007 0.00000 0.00000 -0.00002 -0.00002 2.04006 A18 2.15210 0.00000 -0.00001 0.00003 0.00002 2.15212 A19 1.89399 0.00000 -0.00001 0.00000 -0.00002 1.89397 A20 1.90173 0.00001 0.00002 0.00003 0.00004 1.90177 A21 2.00236 -0.00001 0.00000 0.00000 0.00001 2.00237 A22 1.84891 0.00000 0.00002 0.00001 0.00003 1.84894 A23 1.89690 0.00001 0.00001 0.00000 0.00001 1.89690 A24 1.91369 -0.00001 -0.00003 -0.00003 -0.00006 1.91363 A25 2.00243 -0.00001 0.00000 0.00000 0.00001 2.00244 A26 1.90168 0.00001 0.00002 0.00002 0.00004 1.90172 A27 1.89400 0.00000 -0.00001 0.00000 -0.00002 1.89399 A28 1.91368 -0.00001 -0.00003 -0.00003 -0.00006 1.91362 A29 1.89687 0.00000 0.00001 0.00000 0.00000 1.89688 A30 1.84890 0.00000 0.00002 0.00001 0.00003 1.84892 D1 -2.86816 0.00000 0.00022 0.00004 0.00026 -2.86790 D2 0.27700 0.00000 0.00063 -0.00015 0.00049 0.27749 D3 1.38612 0.00000 0.00022 0.00008 0.00029 1.38641 D4 -1.75190 0.00001 0.00063 -0.00011 0.00052 -1.75138 D5 -0.72534 -0.00001 0.00008 0.00005 0.00012 -0.72521 D6 2.41983 0.00000 0.00049 -0.00014 0.00035 2.42018 D7 -1.43803 0.00000 -0.00007 -0.00002 -0.00009 -1.43812 D8 2.83958 0.00000 -0.00009 -0.00004 -0.00014 2.83944 D9 0.68688 0.00001 -0.00007 -0.00002 -0.00009 0.68679 D10 0.71947 0.00000 -0.00019 0.00000 -0.00019 0.71929 D11 -1.28611 -0.00001 -0.00021 -0.00003 -0.00023 -1.28634 D12 2.84438 0.00000 -0.00018 -0.00001 -0.00019 2.84420 D13 2.74231 0.00001 -0.00013 0.00007 -0.00006 2.74225 D14 0.73672 0.00000 -0.00015 0.00005 -0.00010 0.73662 D15 -1.41597 0.00001 -0.00013 0.00007 -0.00006 -1.41603 D16 2.86801 0.00000 -0.00022 -0.00005 -0.00027 2.86774 D17 -0.27726 0.00000 -0.00063 0.00014 -0.00050 -0.27775 D18 -1.38636 0.00000 -0.00022 -0.00009 -0.00030 -1.38666 D19 1.75156 -0.00001 -0.00063 0.00010 -0.00053 1.75103 D20 0.72512 0.00001 -0.00008 -0.00006 -0.00013 0.72498 D21 -2.42015 0.00000 -0.00049 0.00013 -0.00036 -2.42051 D22 -0.68568 -0.00001 0.00007 0.00007 0.00014 -0.68554 D23 -2.83837 0.00000 0.00010 0.00009 0.00018 -2.83819 D24 1.43926 0.00000 0.00008 0.00006 0.00014 1.43940 D25 -2.84324 0.00000 0.00019 0.00005 0.00023 -2.84300 D26 1.28725 0.00001 0.00022 0.00006 0.00028 1.28753 D27 -0.71830 0.00000 0.00019 0.00004 0.00023 -0.71807 D28 1.41718 -0.00001 0.00014 -0.00003 0.00011 1.41728 D29 -0.73552 0.00000 0.00016 -0.00001 0.00015 -0.73537 D30 -2.74107 -0.00001 0.00014 -0.00003 0.00011 -2.74096 D31 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00012 D32 3.13767 -0.00001 -0.00044 0.00020 -0.00025 3.13742 D33 -3.13778 0.00001 0.00044 -0.00020 0.00024 -3.13754 D34 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D35 -0.00083 0.00000 -0.00001 -0.00003 -0.00003 -0.00086 D36 2.14544 0.00000 -0.00001 -0.00002 -0.00002 2.14541 D37 -2.12420 0.00000 0.00000 -0.00002 -0.00002 -2.12423 D38 2.12250 0.00000 -0.00001 -0.00003 -0.00005 2.12245 D39 -2.01443 0.00000 -0.00001 -0.00002 -0.00004 -2.01446 D40 -0.00088 0.00000 -0.00001 -0.00003 -0.00004 -0.00092 D41 -2.14711 0.00000 0.00000 -0.00004 -0.00004 -2.14716 D42 -0.00085 0.00000 -0.00001 -0.00003 -0.00003 -0.00088 D43 2.01270 0.00000 0.00000 -0.00004 -0.00003 2.01267 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000716 0.001800 YES RMS Displacement 0.000168 0.001200 YES Predicted change in Energy=-4.698968D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.5003 -DE/DX = 0.0 ! ! R2 R(1,5) 1.106 -DE/DX = 0.0001 ! ! R3 R(1,9) 1.1109 -DE/DX = 0.0 ! ! R4 R(1,11) 1.54 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5003 -DE/DX = 0.0 ! ! R6 R(2,6) 1.106 -DE/DX = 0.0001 ! ! R7 R(2,10) 1.1109 -DE/DX = 0.0 ! ! R8 R(2,14) 1.54 -DE/DX = 0.0 ! ! R9 R(3,4) 1.3377 -DE/DX = -0.0001 ! ! R10 R(3,7) 1.0843 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0843 -DE/DX = 0.0 ! ! R12 R(11,12) 1.1076 -DE/DX = 0.0 ! ! R13 R(11,13) 1.1057 -DE/DX = 0.0 ! ! R14 R(11,14) 1.5408 -DE/DX = -0.0001 ! ! R15 R(14,15) 1.1057 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1076 -DE/DX = 0.0 ! ! A1 A(4,1,5) 111.0835 -DE/DX = 0.0 ! ! A2 A(4,1,9) 108.6633 -DE/DX = 0.0 ! ! A3 A(4,1,11) 111.7937 -DE/DX = 0.0 ! ! A4 A(5,1,9) 106.0114 -DE/DX = 0.0 ! ! A5 A(5,1,11) 109.5997 -DE/DX = 0.0 ! ! A6 A(9,1,11) 109.5104 -DE/DX = 0.0 ! ! A7 A(3,2,6) 111.0817 -DE/DX = 0.0 ! ! A8 A(3,2,10) 108.6593 -DE/DX = 0.0 ! ! A9 A(3,2,14) 111.8039 -DE/DX = 0.0 ! ! A10 A(6,2,10) 106.0104 -DE/DX = 0.0 ! ! A11 A(6,2,14) 109.5979 -DE/DX = 0.0 ! ! A12 A(10,2,14) 109.5081 -DE/DX = 0.0 ! ! A13 A(2,3,4) 119.8081 -DE/DX = 0.0 ! ! A14 A(2,3,7) 116.8859 -DE/DX = 0.0 ! ! A15 A(4,3,7) 123.3056 -DE/DX = 0.0 ! ! A16 A(1,4,3) 119.8056 -DE/DX = 0.0 ! ! A17 A(1,4,8) 116.8876 -DE/DX = 0.0 ! ! A18 A(3,4,8) 123.3065 -DE/DX = 0.0 ! ! A19 A(1,11,12) 108.5175 -DE/DX = 0.0 ! ! A20 A(1,11,13) 108.9613 -DE/DX = 0.0 ! ! A21 A(1,11,14) 114.7269 -DE/DX = 0.0 ! ! A22 A(12,11,13) 105.9346 -DE/DX = 0.0 ! ! A23 A(12,11,14) 108.6842 -DE/DX = 0.0 ! ! A24 A(13,11,14) 109.6463 -DE/DX = 0.0 ! ! A25 A(2,14,11) 114.7309 -DE/DX = 0.0 ! ! A26 A(2,14,15) 108.9585 -DE/DX = 0.0 ! ! A27 A(2,14,16) 108.5185 -DE/DX = 0.0 ! ! A28 A(11,14,15) 109.6459 -DE/DX = 0.0 ! ! A29 A(11,14,16) 108.6828 -DE/DX = 0.0 ! ! A30 A(15,14,16) 105.9339 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) -164.3337 -DE/DX = 0.0 ! ! D2 D(5,1,4,8) 15.8711 -DE/DX = 0.0 ! ! D3 D(9,1,4,3) 79.4189 -DE/DX = 0.0 ! ! D4 D(9,1,4,8) -100.3763 -DE/DX = 0.0 ! ! D5 D(11,1,4,3) -41.5588 -DE/DX = 0.0 ! ! D6 D(11,1,4,8) 138.646 -DE/DX = 0.0 ! ! D7 D(4,1,11,12) -82.3929 -DE/DX = 0.0 ! ! D8 D(4,1,11,13) 162.6957 -DE/DX = 0.0 ! ! D9 D(4,1,11,14) 39.3555 -DE/DX = 0.0 ! ! D10 D(5,1,11,12) 41.2229 -DE/DX = 0.0 ! ! D11 D(5,1,11,13) -73.6885 -DE/DX = 0.0 ! ! D12 D(5,1,11,14) 162.9712 -DE/DX = 0.0 ! ! D13 D(9,1,11,12) 157.1225 -DE/DX = 0.0 ! ! D14 D(9,1,11,13) 42.2111 -DE/DX = 0.0 ! ! D15 D(9,1,11,14) -81.1291 -DE/DX = 0.0 ! ! D16 D(6,2,3,4) 164.3248 -DE/DX = 0.0 ! ! D17 D(6,2,3,7) -15.8856 -DE/DX = 0.0 ! ! D18 D(10,2,3,4) -79.4325 -DE/DX = 0.0 ! ! D19 D(10,2,3,7) 100.3571 -DE/DX = 0.0 ! ! D20 D(14,2,3,4) 41.5462 -DE/DX = 0.0 ! ! D21 D(14,2,3,7) -138.6643 -DE/DX = 0.0 ! ! D22 D(3,2,14,11) -39.2863 -DE/DX = 0.0 ! ! D23 D(3,2,14,15) -162.6267 -DE/DX = 0.0 ! ! D24 D(3,2,14,16) 82.4636 -DE/DX = 0.0 ! ! D25 D(6,2,14,11) -162.9056 -DE/DX = 0.0 ! ! D26 D(6,2,14,15) 73.754 -DE/DX = 0.0 ! ! D27 D(6,2,14,16) -41.1556 -DE/DX = 0.0 ! ! D28 D(10,2,14,11) 81.1983 -DE/DX = 0.0 ! ! D29 D(10,2,14,15) -42.1421 -DE/DX = 0.0 ! ! D30 D(10,2,14,16) -157.0517 -DE/DX = 0.0 ! ! D31 D(2,3,4,1) -0.0064 -DE/DX = 0.0 ! ! D32 D(2,3,4,8) 179.7751 -DE/DX = 0.0 ! ! D33 D(7,3,4,1) -179.7818 -DE/DX = 0.0 ! ! D34 D(7,3,4,8) -0.0004 -DE/DX = 0.0 ! ! D35 D(1,11,14,2) -0.0475 -DE/DX = 0.0 ! ! D36 D(1,11,14,15) 122.9244 -DE/DX = 0.0 ! ! D37 D(1,11,14,16) -121.7079 -DE/DX = 0.0 ! ! D38 D(12,11,14,2) 121.61 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -115.4181 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -0.0504 -DE/DX = 0.0 ! ! D41 D(13,11,14,2) -123.0204 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) -0.0486 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) 115.3191 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.092460 -1.414400 0.317728 2 6 0 -0.086510 1.414822 0.317632 3 6 0 -1.260048 0.671469 -0.249165 4 6 0 -1.262906 -0.666183 -0.249065 5 1 0 -0.107250 -2.474299 0.002230 6 1 0 -0.096722 2.474680 0.001804 7 1 0 -2.076113 1.268584 -0.640598 8 1 0 -2.081507 -1.259877 -0.640399 9 1 0 -0.178669 -1.423135 1.425220 10 1 0 -0.172999 1.424282 1.425101 11 6 0 1.247329 -0.773030 -0.088830 12 1 0 1.513704 -1.128081 -1.103621 13 1 0 2.042833 -1.146798 0.582097 14 6 0 1.250735 0.767725 -0.088273 15 1 0 2.047317 1.137482 0.583601 16 1 0 1.519573 1.122299 -1.102578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.829228 0.000000 3 C 2.456722 1.500340 0.000000 4 C 1.500342 2.456752 1.337656 0.000000 5 H 1.105958 3.901944 3.359762 2.160549 0.000000 6 H 3.901893 1.105961 2.160528 3.359753 4.948990 7 H 3.471552 2.213167 1.084310 2.134931 4.277713 8 H 2.213186 3.471577 2.134937 1.084307 2.405303 9 H 1.110876 3.047826 2.891421 2.133489 1.770578 10 H 3.048094 1.110881 2.133440 2.891500 4.150641 11 C 1.540026 2.594424 2.898142 2.517612 2.176578 12 H 2.163787 3.323703 3.414993 2.941629 2.379643 13 H 2.168174 3.341548 3.860844 3.442344 2.592559 14 C 2.594356 1.540038 2.517773 2.898333 3.516111 15 H 3.340874 2.168150 3.442286 3.860585 4.245600 16 H 3.324269 2.163809 2.942423 3.416042 4.099106 6 7 8 9 10 6 H 0.000000 7 H 2.405273 0.000000 8 H 4.277699 2.528467 0.000000 9 H 4.150396 3.887577 2.813223 0.000000 10 H 1.770573 2.813041 3.887595 2.847422 0.000000 11 C 3.516007 3.939278 3.409164 2.179094 3.022830 12 H 4.098210 4.341104 3.627326 3.057158 3.969125 13 H 4.246120 4.928973 4.303192 2.392131 3.497287 14 C 2.176567 3.409375 3.939524 3.022205 2.179079 15 H 2.592968 4.303316 4.928762 3.495726 2.391690 16 H 2.379286 3.628193 4.342367 3.969008 3.056985 11 12 13 14 15 11 C 0.000000 12 H 1.107618 0.000000 13 H 1.105745 1.766910 0.000000 14 C 1.540760 2.166603 2.177663 0.000000 15 H 2.177660 2.874759 2.284285 1.105748 0.000000 16 H 2.166582 2.250388 2.874149 1.107616 1.766903 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.414658 0.093261 0.318361 2 6 0 1.414569 0.095674 0.318134 3 6 0 0.667702 1.301902 -0.169948 4 6 0 -0.669953 1.300802 -0.169784 5 1 0 -2.474628 0.125740 0.004431 6 1 0 2.474360 0.129858 0.003770 7 1 0 1.262368 2.143806 -0.506548 8 1 0 -1.266098 2.141718 -0.506226 9 1 0 -1.423533 0.106075 1.429128 10 1 0 1.423888 0.108823 1.428899 11 6 0 -0.769382 -1.214839 -0.175779 12 1 0 -1.123749 -1.414623 -1.205986 13 1 0 -1.140733 -2.054036 0.441082 14 6 0 0.771378 -1.213730 -0.175305 15 1 0 1.143551 -2.051873 0.442499 16 1 0 1.126639 -1.413911 -1.205125 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088531 4.6008541 2.5802365 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07440 -0.94762 -0.94531 -0.79665 -0.75871 Alpha occ. eigenvalues -- -0.62490 -0.61612 -0.59262 -0.51332 -0.49902 Alpha occ. eigenvalues -- -0.49565 -0.47169 -0.46972 -0.42003 -0.41657 Alpha occ. eigenvalues -- -0.39562 -0.34798 Alpha virt. eigenvalues -- 0.05455 0.14760 0.15683 0.17053 0.17148 Alpha virt. eigenvalues -- 0.18696 0.20182 0.21161 0.21383 0.22908 Alpha virt. eigenvalues -- 0.23240 0.23274 0.23833 0.24066 0.24077 Alpha virt. eigenvalues -- 0.24222 0.24734 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07440 -0.94762 -0.94531 -0.79665 -0.75871 1 1 C 1S 0.35648 -0.46429 0.01517 0.36649 0.07359 2 1PX 0.09267 0.02193 0.02403 -0.11417 -0.00759 3 1PY -0.00573 0.00875 0.18619 0.01403 0.27941 4 1PZ -0.03729 0.02469 -0.00127 0.08375 0.01306 5 2 C 1S 0.35645 0.46432 0.01551 0.36643 -0.07366 6 1PX -0.09266 0.02197 -0.02433 0.11415 -0.00716 7 1PY -0.00589 -0.00885 0.18616 0.01420 -0.27945 8 1PZ -0.03725 -0.02466 -0.00131 0.08371 -0.01293 9 3 C 1S 0.35188 0.19864 0.43332 -0.20261 -0.28107 10 1PX -0.07186 0.15587 -0.13509 0.20395 -0.20607 11 1PY -0.09518 -0.07830 0.05027 -0.16627 -0.01383 12 1PZ 0.02967 0.02936 0.00074 0.09571 -0.01259 13 4 C 1S 0.35189 -0.19895 0.43316 -0.20256 0.28115 14 1PX 0.07202 0.15562 0.13514 -0.20369 -0.20601 15 1PY -0.09507 0.07854 0.05055 -0.16662 0.01356 16 1PZ 0.02965 -0.02936 0.00068 0.09576 0.01265 17 5 H 1S 0.12784 -0.22541 -0.00175 0.21370 0.03998 18 6 H 1S 0.12784 0.22543 -0.00159 0.21366 -0.04004 19 7 H 1S 0.10934 0.10015 0.18338 -0.11821 -0.20145 20 8 H 1S 0.10934 -0.10028 0.18330 -0.11818 0.20150 21 9 H 1S 0.14655 -0.19399 0.00652 0.21341 0.04099 22 10 H 1S 0.14653 0.19403 0.00668 0.21339 -0.04099 23 11 C 1S 0.35637 -0.24362 -0.38388 -0.19730 -0.34951 24 1PX 0.04841 0.14717 -0.07132 -0.14561 0.18693 25 1PY 0.07678 -0.07735 0.06875 0.15972 0.06309 26 1PZ 0.02017 -0.02738 0.00584 0.09192 0.00562 27 12 H 1S 0.14211 -0.11441 -0.17207 -0.12810 -0.20122 28 13 H 1S 0.13564 -0.11422 -0.18871 -0.10177 -0.22129 29 14 C 1S 0.35635 0.24390 -0.38374 -0.19725 0.34952 30 1PX -0.04854 0.14700 0.07130 0.14537 0.18702 31 1PY 0.07670 0.07755 0.06890 0.15996 -0.06286 32 1PZ 0.02010 0.02737 0.00590 0.09190 -0.00545 33 15 H 1S 0.13565 0.11435 -0.18862 -0.10171 0.22131 34 16 H 1S 0.14208 0.11455 -0.17204 -0.12808 0.20123 6 7 8 9 10 O O O O O Eigenvalues -- -0.62490 -0.61612 -0.59262 -0.51332 -0.49902 1 1 C 1S -0.21251 -0.02356 -0.01962 -0.01644 -0.03685 2 1PX 0.12794 0.33700 -0.01065 0.03922 0.25702 3 1PY 0.06635 -0.00930 -0.06080 0.39731 0.00583 4 1PZ -0.22515 0.06046 0.30948 0.14657 0.37342 5 2 C 1S 0.21258 -0.02325 -0.01929 -0.01637 0.03690 6 1PX 0.12857 -0.33677 0.01098 -0.03962 0.25720 7 1PY -0.06599 -0.00993 -0.06063 0.39726 -0.00609 8 1PZ 0.22454 0.06087 0.31004 0.14599 -0.37330 9 3 C 1S -0.26387 -0.02213 0.01129 0.01722 -0.08313 10 1PX -0.17514 -0.23089 -0.07600 0.28013 -0.03476 11 1PY -0.11930 -0.29553 0.19235 -0.08315 -0.07493 12 1PZ 0.07894 0.13950 0.07352 0.21876 -0.04508 13 4 C 1S 0.26385 -0.02179 0.01166 0.01737 0.08311 14 1PX -0.17579 0.23119 0.07546 -0.28001 -0.03392 15 1PY 0.11911 -0.29497 0.19271 -0.08344 0.07508 16 1PZ -0.07919 0.13932 0.07332 0.21885 0.04500 17 5 H 1S -0.13681 -0.23894 -0.06271 -0.05733 -0.28484 18 6 H 1S 0.13722 -0.23873 -0.06260 -0.05704 0.28504 19 7 H 1S -0.27106 -0.27311 0.06086 0.02856 -0.09409 20 8 H 1S 0.27132 -0.27275 0.06130 0.02877 0.09381 21 9 H 1S -0.24240 0.02461 0.20165 0.10235 0.25030 22 10 H 1S 0.24206 0.02492 0.20217 0.10205 -0.25012 23 11 C 1S 0.18456 0.00184 0.00443 -0.00721 0.05835 24 1PX -0.07754 0.16875 0.01283 0.28549 -0.00074 25 1PY -0.10947 0.16959 -0.20884 -0.24010 -0.13721 26 1PZ -0.11226 0.10100 0.38349 -0.16263 0.22341 27 12 H 1S 0.18262 -0.12075 -0.21727 0.07180 -0.10558 28 13 H 1S 0.11720 -0.08623 0.25489 -0.00675 0.20353 29 14 C 1S -0.18457 0.00158 0.00409 -0.00729 -0.05842 30 1PX -0.07737 -0.16915 -0.01290 -0.28505 -0.00051 31 1PY 0.10955 0.16949 -0.20855 -0.24035 0.13718 32 1PZ 0.11136 0.10114 0.38379 -0.16295 -0.22347 33 15 H 1S -0.11744 -0.08626 0.25476 -0.00709 -0.20356 34 16 H 1S -0.18209 -0.12114 -0.21754 0.07197 0.10556 11 12 13 14 15 O O O O O Eigenvalues -- -0.49565 -0.47169 -0.46972 -0.42003 -0.41657 1 1 C 1S -0.01326 0.09726 0.00593 0.02360 0.00274 2 1PX -0.13194 0.43201 0.00100 0.02594 -0.32964 3 1PY 0.06217 0.00591 -0.17501 -0.34460 0.03064 4 1PZ 0.11117 -0.13585 0.31427 -0.17289 -0.03522 5 2 C 1S -0.01331 -0.09730 0.00585 -0.02356 0.00283 6 1PX 0.13146 0.43205 -0.00061 0.02671 0.32947 7 1PY 0.06235 -0.00493 -0.17516 0.34464 0.02975 8 1PZ 0.11152 0.13570 0.31448 0.17273 -0.03581 9 3 C 1S 0.02876 -0.03642 -0.06262 -0.01262 -0.01287 10 1PX -0.34762 0.00330 -0.09880 -0.00149 -0.26340 11 1PY -0.10863 0.27824 0.28680 -0.15488 -0.01518 12 1PZ 0.15636 -0.08455 0.05327 0.12711 -0.08876 13 4 C 1S 0.02864 0.03644 -0.06268 0.01253 -0.01290 14 1PX 0.34788 0.00368 0.09837 -0.00062 0.26339 15 1PY -0.10815 -0.27839 0.28669 0.15493 -0.01548 16 1PZ 0.15623 0.08458 0.05333 -0.12742 -0.08829 17 5 H 1S 0.06494 -0.24177 -0.06881 0.02413 0.27711 18 6 H 1S 0.06452 0.24172 -0.06892 -0.02305 0.27714 19 7 H 1S -0.23078 0.17447 0.07933 -0.14838 -0.12124 20 8 H 1S -0.23091 -0.17452 0.07909 0.14789 -0.12191 21 9 H 1S 0.07735 -0.05464 0.24645 -0.13168 -0.02958 22 10 H 1S 0.07764 0.05465 0.24653 0.13165 -0.02991 23 11 C 1S -0.07635 0.04092 0.02848 0.00114 0.01845 24 1PX -0.29961 0.00454 0.10516 -0.02758 0.44154 25 1PY -0.24718 0.27671 0.20726 0.24326 -0.03279 26 1PZ -0.19572 -0.04915 -0.25174 0.34976 0.02741 27 12 H 1S 0.20165 0.01631 0.14512 -0.29570 -0.12374 28 13 H 1S 0.09558 -0.16297 -0.24684 0.01642 -0.08110 29 14 C 1S -0.07628 -0.04097 0.02845 -0.00105 0.01846 30 1PX 0.30009 0.00513 -0.10528 -0.02900 -0.44141 31 1PY -0.24683 -0.27693 0.20694 -0.24341 -0.03254 32 1PZ -0.19539 0.04931 -0.25154 -0.34971 0.02879 33 15 H 1S 0.09554 0.16312 -0.24667 -0.01712 -0.08084 34 16 H 1S 0.20172 -0.01618 0.14480 0.29533 -0.12508 16 17 18 19 20 O O V V V Eigenvalues -- -0.39562 -0.34798 0.05455 0.14760 0.15683 1 1 C 1S -0.01462 -0.00830 -0.01452 -0.06337 0.08397 2 1PX 0.01017 -0.04314 -0.01590 -0.05911 0.19124 3 1PY -0.24042 -0.04446 0.01452 0.47979 -0.04898 4 1PZ 0.20881 -0.18214 -0.00402 0.04532 -0.08183 5 2 C 1S 0.01458 -0.00831 0.01451 -0.06337 -0.08421 6 1PX 0.00985 0.04319 -0.01587 0.05827 0.19148 7 1PY 0.24048 -0.04441 -0.01456 0.47987 0.04953 8 1PZ -0.20879 -0.18218 0.00404 0.04514 0.08205 9 3 C 1S 0.01650 0.00419 -0.00475 -0.08015 0.05225 10 1PX 0.02406 -0.01136 -0.00143 -0.07931 0.13554 11 1PY -0.25935 0.22783 -0.25101 0.19623 -0.09410 12 1PZ 0.08381 0.59319 -0.64115 -0.10657 -0.01804 13 4 C 1S -0.01652 0.00420 0.00476 -0.08013 -0.05212 14 1PX 0.02370 0.01113 -0.00170 0.07894 0.13530 15 1PY 0.25938 0.22783 0.25098 0.19634 0.09416 16 1PZ -0.08387 0.59321 0.64116 -0.10660 0.01804 17 5 H 1S -0.07309 0.08336 0.03462 -0.01508 0.15981 18 6 H 1S 0.07318 0.08341 -0.03464 -0.01501 -0.15981 19 7 H 1S -0.18532 -0.01126 0.00542 -0.13016 -0.07466 20 8 H 1S 0.18527 -0.01127 -0.00541 -0.13016 0.07464 21 9 H 1S 0.16776 -0.18434 -0.11201 -0.00163 0.01449 22 10 H 1S -0.16770 -0.18437 0.11203 -0.00161 -0.01470 23 11 C 1S 0.00982 0.05004 0.03815 0.11914 0.14098 24 1PX -0.01368 -0.00340 -0.05058 -0.10736 0.59159 25 1PY 0.24076 0.10045 0.07810 0.34706 -0.08138 26 1PZ -0.27834 0.05949 0.03010 0.12207 -0.02971 27 12 H 1S 0.19572 -0.04037 -0.00770 0.07906 0.05661 28 13 H 1S -0.28514 -0.01141 -0.01893 0.11497 0.07042 29 14 C 1S -0.00987 0.05003 -0.03814 0.11928 -0.14081 30 1PX -0.01329 0.00320 -0.05044 0.10640 0.59157 31 1PY -0.24075 0.10043 -0.07817 0.34729 0.08263 32 1PZ 0.27835 0.05949 -0.03006 0.12188 0.03013 33 15 H 1S 0.28523 -0.01132 0.01890 0.11490 -0.07035 34 16 H 1S -0.19549 -0.04044 0.00773 0.07922 -0.05656 21 22 23 24 25 V V V V V Eigenvalues -- 0.17053 0.17148 0.18696 0.20182 0.21161 1 1 C 1S 0.24780 -0.01602 0.17353 0.05486 0.03037 2 1PX 0.31416 0.01991 0.25481 0.20012 -0.20706 3 1PY 0.08706 0.48037 -0.00015 0.04208 0.00573 4 1PZ -0.27837 -0.00215 -0.22554 0.12329 -0.31957 5 2 C 1S 0.24771 0.01600 -0.17362 0.05474 -0.03050 6 1PX -0.31419 0.02075 0.25506 -0.20020 -0.20700 7 1PY 0.08638 -0.48035 0.00049 0.04193 -0.00604 8 1PZ -0.27818 0.00236 0.22542 0.12396 0.31980 9 3 C 1S -0.17015 0.15862 0.07402 -0.05216 0.11727 10 1PX -0.12891 0.20226 0.29199 -0.03368 -0.18287 11 1PY 0.31391 -0.19899 -0.14488 0.05128 -0.10018 12 1PZ -0.09557 0.13980 -0.00372 -0.03652 -0.03562 13 4 C 1S -0.17023 -0.15860 -0.07395 -0.05221 -0.11735 14 1PX 0.12859 0.20188 0.29169 0.03367 -0.18298 15 1PY 0.31429 0.19927 0.14523 0.05146 0.09974 16 1PZ -0.09558 -0.13982 0.00372 -0.03640 0.03572 17 5 H 1S 0.03534 0.02095 0.04008 0.19843 -0.32299 18 6 H 1S 0.03516 -0.02093 -0.04019 0.19878 0.32319 19 7 H 1S -0.08698 -0.05460 -0.13783 0.00768 0.06905 20 8 H 1S -0.08689 0.05465 0.13787 0.00773 -0.06884 21 9 H 1S 0.12122 0.01614 0.11446 -0.18814 0.31381 22 10 H 1S 0.12121 -0.01622 -0.11433 -0.18868 -0.31385 23 11 C 1S -0.09810 0.15223 -0.24522 -0.02929 0.03625 24 1PX 0.05702 -0.06149 -0.24260 0.00051 0.10912 25 1PY -0.18620 0.31359 -0.23919 -0.16220 0.06213 26 1PZ -0.13525 0.10188 -0.15221 0.33672 -0.16213 27 12 H 1S -0.09943 0.00935 -0.09258 0.34269 -0.14597 28 13 H 1S 0.04916 0.06281 0.02750 -0.31419 0.15337 29 14 C 1S -0.09825 -0.15219 0.24526 -0.02909 -0.03628 30 1PX -0.05621 -0.06098 -0.24304 -0.00049 0.10907 31 1PY -0.18637 -0.31378 0.23906 -0.16175 -0.06150 32 1PZ -0.13511 -0.10153 0.15155 0.33734 0.16154 33 15 H 1S 0.04912 -0.06297 -0.02723 -0.31454 -0.15267 34 16 H 1S -0.09945 -0.00924 0.09220 0.34302 0.14535 26 27 28 29 30 V V V V V Eigenvalues -- 0.21383 0.22908 0.23240 0.23274 0.23833 1 1 C 1S -0.05941 0.23100 -0.20873 -0.09557 0.27067 2 1PX 0.24846 -0.01782 0.00743 -0.01978 -0.14904 3 1PY 0.01118 0.05746 0.02093 0.02131 0.12604 4 1PZ 0.23859 -0.01982 -0.26592 -0.20442 0.03096 5 2 C 1S -0.05931 -0.23087 -0.21083 0.09155 0.27065 6 1PX -0.24816 -0.01789 -0.00712 -0.01988 0.14882 7 1PY 0.01084 -0.05740 0.02118 -0.02066 0.12639 8 1PZ 0.23813 0.02016 -0.26985 0.19935 0.03078 9 3 C 1S -0.13056 0.39309 -0.15910 -0.21068 -0.24356 10 1PX -0.08639 -0.20466 -0.12693 0.08470 -0.22237 11 1PY -0.09330 0.00920 -0.14856 -0.15731 -0.10071 12 1PZ 0.01980 -0.00651 0.08236 0.03440 0.03354 13 4 C 1S -0.13035 -0.39309 -0.16350 0.20726 -0.24363 14 1PX 0.08674 -0.20464 0.12529 0.08713 0.22255 15 1PY -0.09332 -0.00946 -0.15122 0.15440 -0.10051 16 1PZ 0.01973 0.00650 0.08291 -0.03278 0.03356 17 5 H 1S 0.34568 -0.18176 0.05349 -0.00915 -0.27930 18 6 H 1S 0.34522 0.18191 0.05341 0.01024 -0.27928 19 7 H 1S 0.22086 -0.20358 0.29324 0.23025 0.35003 20 8 H 1S 0.22091 0.20351 0.29768 -0.22411 0.35023 21 9 H 1S -0.21095 -0.13335 0.35352 0.24595 -0.18351 22 10 H 1S -0.21043 0.13296 0.35840 -0.23919 -0.18341 23 11 C 1S -0.08496 -0.01238 -0.13016 0.06748 0.09907 24 1PX 0.02639 0.01265 0.06041 -0.00845 -0.04584 25 1PY 0.12501 -0.17364 0.07287 -0.15156 -0.06946 26 1PZ -0.17990 0.21382 0.13918 0.31407 -0.00811 27 12 H 1S -0.08799 0.18165 0.21273 0.19652 -0.07923 28 13 H 1S 0.26100 -0.21143 0.06422 -0.31410 -0.10085 29 14 C 1S -0.08495 0.01252 -0.12897 -0.06983 0.09935 30 1PX -0.02666 0.01262 -0.06034 -0.00955 0.04599 31 1PY 0.12471 0.17343 0.07019 0.15271 -0.06964 32 1PZ -0.18002 -0.21400 0.14518 -0.31146 -0.00784 33 15 H 1S 0.26099 0.21132 0.05828 0.31519 -0.10127 34 16 H 1S -0.08795 -0.18180 0.21664 -0.19249 -0.07930 31 32 33 34 V V V V Eigenvalues -- 0.24066 0.24077 0.24222 0.24734 1 1 C 1S 0.05588 -0.21852 -0.07618 0.33561 2 1PX -0.25459 0.09352 -0.07608 -0.11381 3 1PY -0.03717 0.10037 0.04182 0.02306 4 1PZ -0.04042 -0.02420 0.00445 0.12166 5 2 C 1S -0.05647 -0.21840 0.07614 -0.33550 6 1PX -0.25487 -0.09316 -0.07598 -0.11378 7 1PY 0.03690 0.10022 -0.04183 -0.02326 8 1PZ 0.04033 -0.02438 -0.00437 -0.12153 9 3 C 1S -0.15734 -0.03312 0.01338 -0.18140 10 1PX 0.37806 -0.02181 0.12890 0.11815 11 1PY 0.23080 -0.04810 0.17782 -0.23103 12 1PZ -0.10217 0.00969 -0.05944 0.11379 13 4 C 1S 0.15728 -0.03341 -0.01346 0.18142 14 1PX 0.37849 0.02108 0.12928 0.11773 15 1PY -0.23030 -0.04763 -0.17768 0.23125 16 1PZ 0.10212 0.00948 0.05941 -0.11384 17 5 H 1S -0.24310 0.20017 -0.00378 -0.24027 18 6 H 1S 0.24359 0.19963 0.00379 0.24019 19 7 H 1S -0.24730 0.06110 -0.19728 0.23396 20 8 H 1S 0.24743 0.06057 0.19741 -0.23399 21 9 H 1S -0.00113 0.15654 0.05145 -0.29523 22 10 H 1S 0.00164 0.15662 -0.05147 0.29509 23 11 C 1S -0.10496 0.34443 0.38826 0.08185 24 1PX 0.07513 -0.21050 -0.03844 0.04323 25 1PY 0.08585 -0.10848 -0.14615 -0.10582 26 1PZ 0.10472 -0.04401 -0.09341 -0.09963 27 12 H 1S 0.18594 -0.30686 -0.35090 -0.12051 28 13 H 1S 0.08561 -0.29987 -0.29665 -0.04671 29 14 C 1S 0.10548 0.34457 -0.38791 -0.08172 30 1PX 0.07565 0.21058 -0.03851 0.04310 31 1PY -0.08592 -0.10829 0.14605 0.10587 32 1PZ -0.10470 -0.04355 0.09320 0.09955 33 15 H 1S -0.08602 -0.30011 0.29636 0.04657 34 16 H 1S -0.18642 -0.30672 0.35057 0.12039 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08169 2 1PX -0.04106 1.07144 3 1PY -0.00492 -0.00380 0.98621 4 1PZ 0.02503 0.04292 -0.00278 1.11544 5 2 C 1S -0.02937 -0.02117 0.00263 0.01226 1.08170 6 1PX 0.02117 0.01070 -0.00003 -0.01696 0.04107 7 1PY 0.00267 0.00014 -0.05052 -0.00205 -0.00485 8 1PZ 0.01225 0.01696 -0.00200 -0.01505 0.02501 9 3 C 1S -0.00181 -0.01015 -0.00055 -0.00515 0.22992 10 1PX 0.00740 0.01830 0.02202 -0.00479 0.20355 11 1PY 0.00462 -0.01265 0.00503 -0.02456 -0.35807 12 1PZ -0.01142 -0.00676 -0.01796 -0.05535 0.13319 13 4 C 1S 0.22991 0.24822 0.37805 -0.16561 -0.00181 14 1PX -0.20292 -0.11644 -0.31527 0.13455 -0.00741 15 1PY -0.35841 -0.32186 -0.41317 0.24950 0.00461 16 1PZ 0.13322 0.12523 0.23331 0.05278 -0.01142 17 5 H 1S 0.51152 -0.79760 0.02471 -0.27134 0.01014 18 6 H 1S 0.01014 0.00499 -0.00097 -0.00292 0.51151 19 7 H 1S 0.04484 0.04390 0.06674 -0.02622 -0.01888 20 8 H 1S -0.01888 -0.01354 -0.02383 0.01790 0.04484 21 9 H 1S 0.50143 0.02143 0.00072 0.84195 0.00348 22 10 H 1S 0.00348 0.00802 0.00101 0.00665 0.50142 23 11 C 1S 0.19918 0.20441 -0.36109 -0.14451 -0.00054 24 1PX -0.15671 -0.05127 0.26663 0.10294 -0.00422 25 1PY 0.38518 0.31328 -0.51593 -0.23136 -0.00699 26 1PZ 0.14143 0.11295 -0.23047 -0.01720 -0.00334 27 12 H 1S 0.00069 0.00157 0.00514 0.00737 0.01975 28 13 H 1S -0.00896 -0.00884 0.00103 0.00197 0.01896 29 14 C 1S -0.00054 -0.01077 -0.00220 -0.00862 0.19918 30 1PX 0.00424 0.02269 -0.02053 -0.00404 0.15608 31 1PY -0.00697 0.00528 0.00906 -0.00309 0.38553 32 1PZ -0.00335 0.00220 0.00410 -0.00143 0.14120 33 15 H 1S 0.01891 0.01656 -0.03109 -0.01248 -0.00896 34 16 H 1S 0.01980 0.01596 -0.03128 -0.00802 0.00068 6 7 8 9 10 6 1PX 1.07141 7 1PY 0.00393 0.98622 8 1PZ -0.04290 -0.00282 1.11548 9 3 C 1S -0.24892 0.37759 -0.16561 1.11047 10 1PX -0.11759 0.31578 -0.13497 0.04348 1.00383 11 1PY 0.32244 -0.41203 0.24927 0.04581 0.03270 12 1PZ -0.12561 0.23304 0.05280 -0.01437 -0.01148 13 4 C 1S 0.01015 -0.00053 -0.00516 0.32315 -0.50972 14 1PX 0.01832 -0.02200 0.00482 0.50974 -0.60684 15 1PY 0.01266 0.00501 -0.02456 -0.00770 -0.00413 16 1PZ 0.00678 -0.01794 -0.05536 0.00505 0.00277 17 5 H 1S -0.00499 -0.00098 -0.00292 0.03708 -0.04661 18 6 H 1S 0.79745 0.02598 -0.27167 -0.00724 0.00195 19 7 H 1S 0.01359 -0.02379 0.01790 0.57468 0.43670 20 8 H 1S -0.04402 0.06666 -0.02622 -0.01880 0.02014 21 9 H 1S -0.00802 0.00100 0.00666 0.00113 -0.00491 22 10 H 1S -0.02108 0.00091 0.84196 0.00336 -0.00174 23 11 C 1S 0.01077 -0.00218 -0.00861 -0.02029 0.00319 24 1PX 0.02266 0.02055 0.00405 -0.01353 -0.01653 25 1PY -0.00525 0.00909 -0.00309 -0.01405 0.01079 26 1PZ -0.00220 0.00409 -0.00144 -0.00571 0.00518 27 12 H 1S -0.01587 -0.03124 -0.00799 0.00354 0.00110 28 13 H 1S -0.01655 -0.03119 -0.01249 0.00628 -0.00187 29 14 C 1S -0.20386 -0.36148 -0.14433 0.00014 0.00307 30 1PX -0.05036 -0.26590 -0.10242 0.00204 0.00738 31 1PY -0.31265 -0.51710 -0.23127 -0.00616 -0.01056 32 1PZ -0.11240 -0.23033 -0.01696 0.00737 0.00777 33 15 H 1S 0.00884 0.00104 0.00196 0.03572 0.02686 34 16 H 1S -0.00157 0.00513 0.00738 0.00028 -0.00008 11 12 13 14 15 11 1PY 1.02303 12 1PZ -0.00460 1.01883 13 4 C 1S -0.00854 0.00519 1.11047 14 1PX 0.00279 -0.00290 -0.04357 1.00394 15 1PY 0.24337 0.28809 0.04574 -0.03272 1.02292 16 1PZ 0.28812 0.86012 -0.01434 0.01150 -0.00458 17 5 H 1S 0.01248 0.03481 -0.00724 -0.00196 0.00106 18 6 H 1S 0.00105 -0.01395 0.03708 0.04660 0.01256 19 7 H 1S 0.61905 -0.24782 -0.01880 -0.02015 0.00329 20 8 H 1S 0.00332 -0.00429 0.57468 -0.43778 0.61833 21 9 H 1S -0.03779 -0.10152 0.00336 0.00173 0.01643 22 10 H 1S 0.01643 0.03730 0.00114 0.00495 -0.03779 23 11 C 1S 0.02852 0.02947 0.00013 -0.00307 0.00373 24 1PX 0.00878 -0.03445 -0.00203 0.00738 -0.00883 25 1PY 0.02869 0.06094 -0.00616 0.01056 0.00683 26 1PZ 0.01159 0.02085 0.00737 -0.00777 -0.00026 27 12 H 1S -0.00623 -0.00641 0.00025 0.00010 0.00386 28 13 H 1S -0.00821 -0.01383 0.03574 -0.02679 -0.04317 29 14 C 1S 0.00374 0.00259 -0.02028 -0.00324 0.02850 30 1PX 0.00883 -0.00270 0.01353 -0.01647 -0.00885 31 1PY 0.00684 -0.02781 -0.01404 -0.01086 0.02866 32 1PZ -0.00025 -0.00140 -0.00569 -0.00519 0.01155 33 15 H 1S -0.04311 0.01994 0.00627 0.00188 -0.00820 34 16 H 1S 0.00382 0.01054 0.00354 -0.00110 -0.00624 16 17 18 19 20 16 1PZ 1.01884 17 5 H 1S -0.01395 0.87131 18 6 H 1S 0.03482 0.00441 0.87131 19 7 H 1S -0.00429 -0.01149 -0.01609 0.86557 20 8 H 1S -0.24771 -0.01609 -0.01149 -0.01336 0.86557 21 9 H 1S 0.03729 0.01888 -0.00153 0.00243 0.02895 22 10 H 1S -0.10154 -0.00152 0.01888 0.02894 0.00243 23 11 C 1S 0.00259 -0.01077 0.03544 0.00835 0.02590 24 1PX 0.00274 -0.00512 0.05779 0.00372 -0.01899 25 1PY -0.02783 -0.01094 0.00795 0.00451 0.04535 26 1PZ -0.00139 -0.00139 0.00444 0.00275 0.01615 27 12 H 1S 0.01050 -0.01528 -0.00588 0.00265 0.00306 28 13 H 1S 0.01996 0.00846 -0.00553 0.00729 -0.00913 29 14 C 1S 0.02946 0.03545 -0.01077 0.02591 0.00834 30 1PX 0.03432 -0.05783 0.00514 0.01891 -0.00372 31 1PY 0.06099 0.00787 -0.01093 0.04540 0.00451 32 1PZ 0.02083 0.00440 -0.00137 0.01613 0.00274 33 15 H 1S -0.01381 -0.00552 0.00850 -0.00913 0.00729 34 16 H 1S -0.00642 -0.00590 -0.01531 0.00305 0.00266 21 22 23 24 25 21 9 H 1S 0.85915 22 10 H 1S 0.02292 0.85916 23 11 C 1S 0.00244 -0.00610 1.08719 24 1PX 0.00126 0.00557 -0.02002 0.99632 25 1PY 0.00141 -0.01069 -0.03535 0.02847 1.03171 26 1PZ -0.00914 -0.00309 -0.01241 0.01256 -0.03485 27 12 H 1S 0.05905 0.00221 0.50541 -0.25499 -0.12626 28 13 H 1S -0.01780 0.00426 0.50942 -0.26686 -0.62791 29 14 C 1S -0.00613 0.00243 0.20388 0.44193 0.03450 30 1PX -0.00549 -0.00125 -0.44199 -0.74197 -0.02846 31 1PY -0.01069 0.00140 0.03387 0.02727 0.09331 32 1PZ -0.00307 -0.00914 0.01638 0.01569 0.01110 33 15 H 1S 0.00428 -0.01782 -0.00769 -0.00788 -0.00521 34 16 H 1S 0.00222 0.05903 -0.00658 -0.00444 -0.00799 26 27 28 29 30 26 1PZ 1.12817 27 12 H 1S -0.79938 0.87182 28 13 H 1S 0.50051 0.01494 0.87780 29 14 C 1S 0.01666 -0.00657 -0.00771 1.08720 30 1PX -0.01622 0.00446 0.00790 0.02007 0.99642 31 1PY 0.01108 -0.00797 -0.00523 -0.03533 -0.02852 32 1PZ 0.06651 0.00298 -0.00927 -0.01237 -0.01255 33 15 H 1S -0.00929 0.03845 -0.02390 0.50941 0.26746 34 16 H 1S 0.00296 -0.02358 0.03838 0.50541 0.25565 31 32 33 34 31 1PY 1.03158 32 1PZ -0.03482 1.12820 33 15 H 1S -0.62711 0.50122 0.87780 34 16 H 1S -0.12659 -0.79912 0.01494 0.87183 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08169 2 1PX 0.00000 1.07144 3 1PY 0.00000 0.00000 0.98621 4 1PZ 0.00000 0.00000 0.00000 1.11544 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.08170 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.07141 7 1PY 0.00000 0.98622 8 1PZ 0.00000 0.00000 1.11548 9 3 C 1S 0.00000 0.00000 0.00000 1.11047 10 1PX 0.00000 0.00000 0.00000 0.00000 1.00383 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.02303 12 1PZ 0.00000 1.01883 13 4 C 1S 0.00000 0.00000 1.11047 14 1PX 0.00000 0.00000 0.00000 1.00394 15 1PY 0.00000 0.00000 0.00000 0.00000 1.02292 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.01884 17 5 H 1S 0.00000 0.87131 18 6 H 1S 0.00000 0.00000 0.87131 19 7 H 1S 0.00000 0.00000 0.00000 0.86557 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86557 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.85915 22 10 H 1S 0.00000 0.85916 23 11 C 1S 0.00000 0.00000 1.08719 24 1PX 0.00000 0.00000 0.00000 0.99632 25 1PY 0.00000 0.00000 0.00000 0.00000 1.03171 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.12817 27 12 H 1S 0.00000 0.87182 28 13 H 1S 0.00000 0.00000 0.87780 29 14 C 1S 0.00000 0.00000 0.00000 1.08720 30 1PX 0.00000 0.00000 0.00000 0.00000 0.99642 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.03158 32 1PZ 0.00000 1.12820 33 15 H 1S 0.00000 0.00000 0.87780 34 16 H 1S 0.00000 0.00000 0.00000 0.87183 Gross orbital populations: 1 1 1 C 1S 1.08169 2 1PX 1.07144 3 1PY 0.98621 4 1PZ 1.11544 5 2 C 1S 1.08170 6 1PX 1.07141 7 1PY 0.98622 8 1PZ 1.11548 9 3 C 1S 1.11047 10 1PX 1.00383 11 1PY 1.02303 12 1PZ 1.01883 13 4 C 1S 1.11047 14 1PX 1.00394 15 1PY 1.02292 16 1PZ 1.01884 17 5 H 1S 0.87131 18 6 H 1S 0.87131 19 7 H 1S 0.86557 20 8 H 1S 0.86557 21 9 H 1S 0.85915 22 10 H 1S 0.85916 23 11 C 1S 1.08719 24 1PX 0.99632 25 1PY 1.03171 26 1PZ 1.12817 27 12 H 1S 0.87182 28 13 H 1S 0.87780 29 14 C 1S 1.08720 30 1PX 0.99642 31 1PY 1.03158 32 1PZ 1.12820 33 15 H 1S 0.87780 34 16 H 1S 0.87183 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.254794 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.254795 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.156152 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156164 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.871310 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871309 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865573 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865571 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859150 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859155 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.243389 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871819 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.877797 0.000000 0.000000 0.000000 14 C 0.000000 4.243394 0.000000 0.000000 15 H 0.000000 0.000000 0.877796 0.000000 16 H 0.000000 0.000000 0.000000 0.871831 Mulliken charges: 1 1 C -0.254794 2 C -0.254795 3 C -0.156152 4 C -0.156164 5 H 0.128690 6 H 0.128691 7 H 0.134427 8 H 0.134429 9 H 0.140850 10 H 0.140845 11 C -0.243389 12 H 0.128181 13 H 0.122203 14 C -0.243394 15 H 0.122204 16 H 0.128169 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014746 2 C 0.014741 3 C -0.021725 4 C -0.021735 11 C 0.006994 14 C 0.006979 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0006 Y= -0.4677 Z= 0.2184 Tot= 0.5162 N-N= 1.464656700831D+02 E-N=-2.509985744459D+02 KE=-2.116450996470D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.074398 -1.101740 2 O -0.947615 -0.976041 3 O -0.945308 -0.963977 4 O -0.796647 -0.808149 5 O -0.758706 -0.774672 6 O -0.624899 -0.660292 7 O -0.616116 -0.612697 8 O -0.592618 -0.598276 9 O -0.513315 -0.470839 10 O -0.499024 -0.526552 11 O -0.495648 -0.489370 12 O -0.471690 -0.475182 13 O -0.469722 -0.482289 14 O -0.420035 -0.428991 15 O -0.416567 -0.418345 16 O -0.395617 -0.424624 17 O -0.347982 -0.370220 18 V 0.054553 -0.251925 19 V 0.147603 -0.186538 20 V 0.156825 -0.183983 21 V 0.170526 -0.193606 22 V 0.171476 -0.167400 23 V 0.186963 -0.185632 24 V 0.201820 -0.242794 25 V 0.211610 -0.222570 26 V 0.213827 -0.234879 27 V 0.229082 -0.222715 28 V 0.232403 -0.227687 29 V 0.232736 -0.215902 30 V 0.238326 -0.227060 31 V 0.240660 -0.175085 32 V 0.240770 -0.235250 33 V 0.242219 -0.233325 34 V 0.247343 -0.211120 Total kinetic energy from orbitals=-2.116450996470D+01 1|1| IMPERIAL COLLEGE-CHWS-277|FOpt|RPM6|ZDO|C6H10|LO915|19-Mar-2018|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gf print||Ex1_IRC_initial||0,1|C,-0.0924604575,-1.4144002378,0.3177279887 |C,-0.0865104661,1.4148215111,0.3176317056|C,-1.2600481884,0.671469415 6,-0.2491649323|C,-1.2629057424,-0.6661832867,-0.2490648499|H,-0.10725 03332,-2.4742991933,0.0022295719|H,-0.0967217001,2.4746796239,0.001804 026|H,-2.0761133638,1.2685841417,-0.6405982934|H,-2.0815071873,-1.2598 768536,-0.6403986323|H,-0.178668866,-1.4231350983,1.4252196731|H,-0.17 29991271,1.4242817303,1.4251006943|C,1.2473289707,-0.7730304508,-0.088 8298172|H,1.5137043276,-1.128081194,-1.1036206889|H,2.0428330526,-1.14 67979849,0.5820968454|C,1.250734535,0.7677253814,-0.0882728129|H,2.047 3168723,1.1374824356,0.5836009028|H,1.5195726735,1.1222990601,-1.10257 83809||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0017802|RMSD=2.278e-00 9|RMSF=3.102e-005|Dipole=0.1779391,-0.0003099,0.097899|PG=C01 [X(C6H10 )]||@ Children are likely to live up to what you believe of them. -- Lady Bird Johnson Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 19 10:51:19 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1_IRC_initial.chk" --------------- Ex1_IRC_initial --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0924604575,-1.4144002378,0.3177279887 C,0,-0.0865104661,1.4148215111,0.3176317056 C,0,-1.2600481884,0.6714694156,-0.2491649323 C,0,-1.2629057424,-0.6661832867,-0.2490648499 H,0,-0.1072503332,-2.4742991933,0.0022295719 H,0,-0.0967217001,2.4746796239,0.001804026 H,0,-2.0761133638,1.2685841417,-0.6405982934 H,0,-2.0815071873,-1.2598768536,-0.6403986323 H,0,-0.178668866,-1.4231350983,1.4252196731 H,0,-0.1729991271,1.4242817303,1.4251006943 C,0,1.2473289707,-0.7730304508,-0.0888298172 H,0,1.5137043276,-1.128081194,-1.1036206889 H,0,2.0428330526,-1.1467979849,0.5820968454 C,0,1.250734535,0.7677253814,-0.0882728129 H,0,2.0473168723,1.1374824356,0.5836009028 H,0,1.5195726735,1.1222990601,-1.1025783809 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.5003 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.106 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.1109 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.54 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5003 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.106 calculate D2E/DX2 analytically ! ! R7 R(2,10) 1.1109 calculate D2E/DX2 analytically ! ! R8 R(2,14) 1.54 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.3377 calculate D2E/DX2 analytically ! ! R10 R(3,7) 1.0843 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.0843 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.1076 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.1057 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.5408 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.1057 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.1076 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 111.0835 calculate D2E/DX2 analytically ! ! A2 A(4,1,9) 108.6633 calculate D2E/DX2 analytically ! ! A3 A(4,1,11) 111.7937 calculate D2E/DX2 analytically ! ! A4 A(5,1,9) 106.0114 calculate D2E/DX2 analytically ! ! A5 A(5,1,11) 109.5997 calculate D2E/DX2 analytically ! ! A6 A(9,1,11) 109.5104 calculate D2E/DX2 analytically ! ! A7 A(3,2,6) 111.0817 calculate D2E/DX2 analytically ! ! A8 A(3,2,10) 108.6593 calculate D2E/DX2 analytically ! ! A9 A(3,2,14) 111.8039 calculate D2E/DX2 analytically ! ! A10 A(6,2,10) 106.0104 calculate D2E/DX2 analytically ! ! A11 A(6,2,14) 109.5979 calculate D2E/DX2 analytically ! ! A12 A(10,2,14) 109.5081 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 119.8081 calculate D2E/DX2 analytically ! ! A14 A(2,3,7) 116.8859 calculate D2E/DX2 analytically ! ! A15 A(4,3,7) 123.3056 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 119.8056 calculate D2E/DX2 analytically ! ! A17 A(1,4,8) 116.8876 calculate D2E/DX2 analytically ! ! A18 A(3,4,8) 123.3065 calculate D2E/DX2 analytically ! ! A19 A(1,11,12) 108.5175 calculate D2E/DX2 analytically ! ! A20 A(1,11,13) 108.9613 calculate D2E/DX2 analytically ! ! A21 A(1,11,14) 114.7269 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 105.9346 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 108.6842 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 109.6463 calculate D2E/DX2 analytically ! ! A25 A(2,14,11) 114.7309 calculate D2E/DX2 analytically ! ! A26 A(2,14,15) 108.9585 calculate D2E/DX2 analytically ! ! A27 A(2,14,16) 108.5185 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 109.6459 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 108.6828 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 105.9339 calculate D2E/DX2 analytically ! ! D1 D(5,1,4,3) -164.3337 calculate D2E/DX2 analytically ! ! D2 D(5,1,4,8) 15.8711 calculate D2E/DX2 analytically ! ! D3 D(9,1,4,3) 79.4189 calculate D2E/DX2 analytically ! ! D4 D(9,1,4,8) -100.3763 calculate D2E/DX2 analytically ! ! D5 D(11,1,4,3) -41.5588 calculate D2E/DX2 analytically ! ! D6 D(11,1,4,8) 138.646 calculate D2E/DX2 analytically ! ! D7 D(4,1,11,12) -82.3929 calculate D2E/DX2 analytically ! ! D8 D(4,1,11,13) 162.6957 calculate D2E/DX2 analytically ! ! D9 D(4,1,11,14) 39.3555 calculate D2E/DX2 analytically ! ! D10 D(5,1,11,12) 41.2229 calculate D2E/DX2 analytically ! ! D11 D(5,1,11,13) -73.6885 calculate D2E/DX2 analytically ! ! D12 D(5,1,11,14) 162.9712 calculate D2E/DX2 analytically ! ! D13 D(9,1,11,12) 157.1225 calculate D2E/DX2 analytically ! ! D14 D(9,1,11,13) 42.2111 calculate D2E/DX2 analytically ! ! D15 D(9,1,11,14) -81.1291 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,4) 164.3248 calculate D2E/DX2 analytically ! ! D17 D(6,2,3,7) -15.8856 calculate D2E/DX2 analytically ! ! D18 D(10,2,3,4) -79.4325 calculate D2E/DX2 analytically ! ! D19 D(10,2,3,7) 100.3571 calculate D2E/DX2 analytically ! ! D20 D(14,2,3,4) 41.5462 calculate D2E/DX2 analytically ! ! D21 D(14,2,3,7) -138.6643 calculate D2E/DX2 analytically ! ! D22 D(3,2,14,11) -39.2863 calculate D2E/DX2 analytically ! ! D23 D(3,2,14,15) -162.6267 calculate D2E/DX2 analytically ! ! D24 D(3,2,14,16) 82.4636 calculate D2E/DX2 analytically ! ! D25 D(6,2,14,11) -162.9056 calculate D2E/DX2 analytically ! ! D26 D(6,2,14,15) 73.754 calculate D2E/DX2 analytically ! ! D27 D(6,2,14,16) -41.1556 calculate D2E/DX2 analytically ! ! D28 D(10,2,14,11) 81.1983 calculate D2E/DX2 analytically ! ! D29 D(10,2,14,15) -42.1421 calculate D2E/DX2 analytically ! ! D30 D(10,2,14,16) -157.0517 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,1) -0.0064 calculate D2E/DX2 analytically ! ! D32 D(2,3,4,8) 179.7751 calculate D2E/DX2 analytically ! ! D33 D(7,3,4,1) -179.7818 calculate D2E/DX2 analytically ! ! D34 D(7,3,4,8) -0.0004 calculate D2E/DX2 analytically ! ! D35 D(1,11,14,2) -0.0475 calculate D2E/DX2 analytically ! ! D36 D(1,11,14,15) 122.9244 calculate D2E/DX2 analytically ! ! D37 D(1,11,14,16) -121.7079 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,2) 121.61 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) -115.4181 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) -0.0504 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,2) -123.0204 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) -0.0486 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) 115.3191 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 -0.092460 -1.414400 0.317728 2 6 0 -0.086510 1.414822 0.317632 3 6 0 -1.260048 0.671469 -0.249165 4 6 0 -1.262906 -0.666183 -0.249065 5 1 0 -0.107250 -2.474299 0.002230 6 1 0 -0.096722 2.474680 0.001804 7 1 0 -2.076113 1.268584 -0.640598 8 1 0 -2.081507 -1.259877 -0.640399 9 1 0 -0.178669 -1.423135 1.425220 10 1 0 -0.172999 1.424282 1.425101 11 6 0 1.247329 -0.773030 -0.088830 12 1 0 1.513704 -1.128081 -1.103621 13 1 0 2.042833 -1.146798 0.582097 14 6 0 1.250735 0.767725 -0.088273 15 1 0 2.047317 1.137482 0.583601 16 1 0 1.519573 1.122299 -1.102578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.829228 0.000000 3 C 2.456722 1.500340 0.000000 4 C 1.500342 2.456752 1.337656 0.000000 5 H 1.105958 3.901944 3.359762 2.160549 0.000000 6 H 3.901893 1.105961 2.160528 3.359753 4.948990 7 H 3.471552 2.213167 1.084310 2.134931 4.277713 8 H 2.213186 3.471577 2.134937 1.084307 2.405303 9 H 1.110876 3.047826 2.891421 2.133489 1.770578 10 H 3.048094 1.110881 2.133440 2.891500 4.150641 11 C 1.540026 2.594424 2.898142 2.517612 2.176578 12 H 2.163787 3.323703 3.414993 2.941629 2.379643 13 H 2.168174 3.341548 3.860844 3.442344 2.592559 14 C 2.594356 1.540038 2.517773 2.898333 3.516111 15 H 3.340874 2.168150 3.442286 3.860585 4.245600 16 H 3.324269 2.163809 2.942423 3.416042 4.099106 6 7 8 9 10 6 H 0.000000 7 H 2.405273 0.000000 8 H 4.277699 2.528467 0.000000 9 H 4.150396 3.887577 2.813223 0.000000 10 H 1.770573 2.813041 3.887595 2.847422 0.000000 11 C 3.516007 3.939278 3.409164 2.179094 3.022830 12 H 4.098210 4.341104 3.627326 3.057158 3.969125 13 H 4.246120 4.928973 4.303192 2.392131 3.497287 14 C 2.176567 3.409375 3.939524 3.022205 2.179079 15 H 2.592968 4.303316 4.928762 3.495726 2.391690 16 H 2.379286 3.628193 4.342367 3.969008 3.056985 11 12 13 14 15 11 C 0.000000 12 H 1.107618 0.000000 13 H 1.105745 1.766910 0.000000 14 C 1.540760 2.166603 2.177663 0.000000 15 H 2.177660 2.874759 2.284285 1.105748 0.000000 16 H 2.166582 2.250388 2.874149 1.107616 1.766903 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.414658 0.093261 0.318361 2 6 0 1.414569 0.095674 0.318134 3 6 0 0.667702 1.301902 -0.169948 4 6 0 -0.669953 1.300802 -0.169784 5 1 0 -2.474628 0.125740 0.004431 6 1 0 2.474360 0.129858 0.003770 7 1 0 1.262368 2.143806 -0.506548 8 1 0 -1.266098 2.141718 -0.506226 9 1 0 -1.423533 0.106075 1.429128 10 1 0 1.423888 0.108823 1.428899 11 6 0 -0.769382 -1.214839 -0.175779 12 1 0 -1.123749 -1.414623 -1.205986 13 1 0 -1.140733 -2.054036 0.441082 14 6 0 0.771378 -1.213730 -0.175305 15 1 0 1.143551 -2.051873 0.442499 16 1 0 1.126639 -1.413911 -1.205125 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088531 4.6008541 2.5802365 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.673315642022 0.176237849127 0.601615065338 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.673148497014 0.180797764119 0.601186394786 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.261773759208 2.460238442941 -0.321156003242 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 -1.266028409859 2.458159437502 -0.320844905729 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -4.676369101029 0.237614371987 0.008373497827 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 4.675863379144 0.245395279450 0.007123749293 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 2.385529052490 4.051206294947 -0.957236075590 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -2.392578985556 4.047260893966 -0.956629212706 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 21 - 21 -2.690088290898 0.200452345904 2.700660254439 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 22 - 22 2.690757850227 0.205644935909 2.700226972228 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 -1.453920504393 -2.295712481329 -0.332173321945 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 -2.123578145317 -2.673250330263 -2.278983078425 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 28 - 28 -2.155673137124 -3.881565671424 0.833524807467 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 1.457692467072 -2.293616962073 -0.331278252879 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 2.160997754903 -3.877477925439 0.836201305437 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 2.129038621041 -2.671904496758 -2.277356077946 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 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4656700831 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1_IRC_initial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.178023396685E-02 A.U. after 2 cycles NFock= 1 Conv=0.36D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=2.62D-01 Max=3.20D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.53D-02 Max=1.85D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=6.90D-03 Max=5.36D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.00D-04 Max=5.65D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.04D-04 Max=4.70D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.75D-05 Max=9.77D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.22D-06 Max=9.79D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 17 RMS=2.70D-07 Max=1.19D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 1 RMS=3.17D-08 Max=1.30D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.07D-09 Max=1.38D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 41.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07440 -0.94762 -0.94531 -0.79665 -0.75871 Alpha occ. eigenvalues -- -0.62490 -0.61612 -0.59262 -0.51332 -0.49902 Alpha occ. eigenvalues -- -0.49565 -0.47169 -0.46972 -0.42003 -0.41657 Alpha occ. eigenvalues -- -0.39562 -0.34798 Alpha virt. eigenvalues -- 0.05455 0.14760 0.15683 0.17053 0.17148 Alpha virt. eigenvalues -- 0.18696 0.20182 0.21161 0.21383 0.22908 Alpha virt. eigenvalues -- 0.23240 0.23274 0.23833 0.24066 0.24077 Alpha virt. eigenvalues -- 0.24222 0.24734 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07440 -0.94762 -0.94531 -0.79665 -0.75871 1 1 C 1S 0.35648 -0.46429 0.01517 0.36649 0.07359 2 1PX 0.09267 0.02193 0.02403 -0.11417 -0.00759 3 1PY -0.00573 0.00875 0.18619 0.01403 0.27941 4 1PZ -0.03729 0.02469 -0.00127 0.08375 0.01306 5 2 C 1S 0.35645 0.46432 0.01551 0.36643 -0.07366 6 1PX -0.09266 0.02197 -0.02433 0.11415 -0.00716 7 1PY -0.00589 -0.00885 0.18616 0.01420 -0.27945 8 1PZ -0.03725 -0.02466 -0.00131 0.08371 -0.01293 9 3 C 1S 0.35188 0.19864 0.43332 -0.20261 -0.28107 10 1PX -0.07186 0.15587 -0.13509 0.20395 -0.20607 11 1PY -0.09518 -0.07830 0.05027 -0.16627 -0.01383 12 1PZ 0.02967 0.02936 0.00074 0.09571 -0.01259 13 4 C 1S 0.35189 -0.19895 0.43316 -0.20256 0.28115 14 1PX 0.07202 0.15562 0.13514 -0.20369 -0.20601 15 1PY -0.09507 0.07854 0.05055 -0.16662 0.01356 16 1PZ 0.02965 -0.02936 0.00068 0.09576 0.01265 17 5 H 1S 0.12784 -0.22541 -0.00175 0.21370 0.03998 18 6 H 1S 0.12784 0.22543 -0.00159 0.21366 -0.04004 19 7 H 1S 0.10934 0.10015 0.18338 -0.11821 -0.20145 20 8 H 1S 0.10934 -0.10028 0.18330 -0.11818 0.20150 21 9 H 1S 0.14655 -0.19399 0.00652 0.21341 0.04099 22 10 H 1S 0.14653 0.19403 0.00668 0.21339 -0.04099 23 11 C 1S 0.35637 -0.24362 -0.38388 -0.19730 -0.34951 24 1PX 0.04841 0.14717 -0.07132 -0.14561 0.18693 25 1PY 0.07678 -0.07735 0.06875 0.15972 0.06309 26 1PZ 0.02017 -0.02738 0.00584 0.09192 0.00562 27 12 H 1S 0.14211 -0.11441 -0.17207 -0.12810 -0.20122 28 13 H 1S 0.13564 -0.11422 -0.18871 -0.10177 -0.22129 29 14 C 1S 0.35635 0.24390 -0.38374 -0.19725 0.34952 30 1PX -0.04854 0.14700 0.07130 0.14537 0.18702 31 1PY 0.07670 0.07755 0.06890 0.15996 -0.06286 32 1PZ 0.02010 0.02737 0.00590 0.09190 -0.00545 33 15 H 1S 0.13565 0.11435 -0.18862 -0.10171 0.22131 34 16 H 1S 0.14208 0.11455 -0.17204 -0.12808 0.20123 6 7 8 9 10 O O O O O Eigenvalues -- -0.62490 -0.61612 -0.59262 -0.51332 -0.49902 1 1 C 1S -0.21251 -0.02356 -0.01962 -0.01644 -0.03685 2 1PX 0.12794 0.33700 -0.01065 0.03922 0.25702 3 1PY 0.06635 -0.00930 -0.06080 0.39731 0.00583 4 1PZ -0.22515 0.06046 0.30948 0.14657 0.37342 5 2 C 1S 0.21258 -0.02325 -0.01929 -0.01637 0.03690 6 1PX 0.12857 -0.33677 0.01098 -0.03962 0.25720 7 1PY -0.06599 -0.00993 -0.06063 0.39726 -0.00609 8 1PZ 0.22454 0.06087 0.31004 0.14599 -0.37330 9 3 C 1S -0.26387 -0.02213 0.01129 0.01722 -0.08313 10 1PX -0.17514 -0.23089 -0.07600 0.28013 -0.03476 11 1PY -0.11930 -0.29553 0.19235 -0.08315 -0.07493 12 1PZ 0.07894 0.13950 0.07352 0.21876 -0.04508 13 4 C 1S 0.26385 -0.02179 0.01166 0.01737 0.08311 14 1PX -0.17579 0.23119 0.07546 -0.28001 -0.03392 15 1PY 0.11911 -0.29497 0.19271 -0.08344 0.07508 16 1PZ -0.07919 0.13932 0.07332 0.21885 0.04500 17 5 H 1S -0.13681 -0.23894 -0.06271 -0.05733 -0.28484 18 6 H 1S 0.13722 -0.23873 -0.06260 -0.05704 0.28504 19 7 H 1S -0.27106 -0.27311 0.06086 0.02856 -0.09409 20 8 H 1S 0.27132 -0.27275 0.06130 0.02877 0.09381 21 9 H 1S -0.24240 0.02461 0.20165 0.10235 0.25030 22 10 H 1S 0.24206 0.02492 0.20217 0.10205 -0.25012 23 11 C 1S 0.18456 0.00184 0.00443 -0.00721 0.05835 24 1PX -0.07754 0.16875 0.01283 0.28549 -0.00074 25 1PY -0.10947 0.16959 -0.20884 -0.24010 -0.13721 26 1PZ -0.11226 0.10100 0.38349 -0.16263 0.22341 27 12 H 1S 0.18262 -0.12075 -0.21727 0.07180 -0.10558 28 13 H 1S 0.11720 -0.08623 0.25489 -0.00675 0.20353 29 14 C 1S -0.18457 0.00158 0.00409 -0.00729 -0.05842 30 1PX -0.07737 -0.16915 -0.01290 -0.28505 -0.00051 31 1PY 0.10955 0.16949 -0.20855 -0.24035 0.13718 32 1PZ 0.11136 0.10114 0.38379 -0.16295 -0.22347 33 15 H 1S -0.11744 -0.08626 0.25476 -0.00709 -0.20356 34 16 H 1S -0.18209 -0.12114 -0.21754 0.07197 0.10556 11 12 13 14 15 O O O O O Eigenvalues -- -0.49565 -0.47169 -0.46972 -0.42003 -0.41657 1 1 C 1S -0.01326 0.09726 0.00593 0.02360 0.00274 2 1PX -0.13194 0.43201 0.00100 0.02594 -0.32964 3 1PY 0.06217 0.00591 -0.17501 -0.34460 0.03064 4 1PZ 0.11117 -0.13585 0.31427 -0.17289 -0.03522 5 2 C 1S -0.01331 -0.09730 0.00585 -0.02356 0.00283 6 1PX 0.13146 0.43205 -0.00061 0.02671 0.32947 7 1PY 0.06235 -0.00493 -0.17516 0.34464 0.02975 8 1PZ 0.11152 0.13570 0.31448 0.17273 -0.03581 9 3 C 1S 0.02876 -0.03642 -0.06262 -0.01262 -0.01287 10 1PX -0.34762 0.00330 -0.09880 -0.00149 -0.26340 11 1PY -0.10863 0.27824 0.28680 -0.15488 -0.01518 12 1PZ 0.15636 -0.08455 0.05327 0.12711 -0.08876 13 4 C 1S 0.02864 0.03644 -0.06268 0.01253 -0.01290 14 1PX 0.34788 0.00368 0.09837 -0.00062 0.26339 15 1PY -0.10815 -0.27839 0.28669 0.15493 -0.01548 16 1PZ 0.15623 0.08458 0.05333 -0.12742 -0.08829 17 5 H 1S 0.06494 -0.24177 -0.06881 0.02413 0.27711 18 6 H 1S 0.06452 0.24172 -0.06892 -0.02305 0.27714 19 7 H 1S -0.23078 0.17447 0.07933 -0.14838 -0.12124 20 8 H 1S -0.23091 -0.17452 0.07909 0.14789 -0.12191 21 9 H 1S 0.07735 -0.05464 0.24645 -0.13168 -0.02958 22 10 H 1S 0.07764 0.05465 0.24653 0.13165 -0.02991 23 11 C 1S -0.07635 0.04092 0.02848 0.00114 0.01845 24 1PX -0.29961 0.00454 0.10516 -0.02758 0.44154 25 1PY -0.24718 0.27671 0.20726 0.24326 -0.03279 26 1PZ -0.19572 -0.04915 -0.25174 0.34976 0.02741 27 12 H 1S 0.20165 0.01631 0.14512 -0.29570 -0.12374 28 13 H 1S 0.09558 -0.16297 -0.24684 0.01642 -0.08110 29 14 C 1S -0.07628 -0.04097 0.02845 -0.00105 0.01846 30 1PX 0.30009 0.00513 -0.10528 -0.02900 -0.44141 31 1PY -0.24683 -0.27693 0.20694 -0.24341 -0.03254 32 1PZ -0.19539 0.04931 -0.25154 -0.34971 0.02879 33 15 H 1S 0.09554 0.16312 -0.24667 -0.01712 -0.08084 34 16 H 1S 0.20172 -0.01618 0.14480 0.29533 -0.12508 16 17 18 19 20 O O V V V Eigenvalues -- -0.39562 -0.34798 0.05455 0.14760 0.15683 1 1 C 1S -0.01462 -0.00830 -0.01452 -0.06337 0.08397 2 1PX 0.01017 -0.04314 -0.01590 -0.05911 0.19124 3 1PY -0.24042 -0.04446 0.01452 0.47979 -0.04898 4 1PZ 0.20881 -0.18214 -0.00402 0.04532 -0.08183 5 2 C 1S 0.01458 -0.00831 0.01451 -0.06337 -0.08421 6 1PX 0.00985 0.04319 -0.01587 0.05827 0.19148 7 1PY 0.24048 -0.04441 -0.01456 0.47987 0.04953 8 1PZ -0.20879 -0.18218 0.00404 0.04514 0.08205 9 3 C 1S 0.01650 0.00419 -0.00475 -0.08015 0.05225 10 1PX 0.02406 -0.01136 -0.00143 -0.07931 0.13554 11 1PY -0.25935 0.22783 -0.25101 0.19623 -0.09410 12 1PZ 0.08381 0.59319 -0.64115 -0.10657 -0.01804 13 4 C 1S -0.01652 0.00420 0.00476 -0.08013 -0.05212 14 1PX 0.02370 0.01113 -0.00170 0.07894 0.13530 15 1PY 0.25938 0.22783 0.25098 0.19634 0.09416 16 1PZ -0.08387 0.59321 0.64116 -0.10660 0.01804 17 5 H 1S -0.07309 0.08336 0.03462 -0.01508 0.15981 18 6 H 1S 0.07318 0.08341 -0.03464 -0.01501 -0.15981 19 7 H 1S -0.18532 -0.01126 0.00542 -0.13016 -0.07466 20 8 H 1S 0.18527 -0.01127 -0.00541 -0.13016 0.07464 21 9 H 1S 0.16776 -0.18434 -0.11201 -0.00163 0.01449 22 10 H 1S -0.16770 -0.18437 0.11203 -0.00161 -0.01470 23 11 C 1S 0.00982 0.05004 0.03815 0.11914 0.14098 24 1PX -0.01368 -0.00340 -0.05058 -0.10736 0.59159 25 1PY 0.24076 0.10045 0.07810 0.34706 -0.08138 26 1PZ -0.27834 0.05949 0.03010 0.12207 -0.02971 27 12 H 1S 0.19572 -0.04037 -0.00770 0.07906 0.05661 28 13 H 1S -0.28514 -0.01141 -0.01893 0.11497 0.07042 29 14 C 1S -0.00987 0.05003 -0.03814 0.11928 -0.14081 30 1PX -0.01329 0.00320 -0.05044 0.10640 0.59157 31 1PY -0.24075 0.10043 -0.07817 0.34729 0.08263 32 1PZ 0.27835 0.05949 -0.03006 0.12188 0.03013 33 15 H 1S 0.28523 -0.01132 0.01890 0.11490 -0.07035 34 16 H 1S -0.19549 -0.04044 0.00773 0.07922 -0.05656 21 22 23 24 25 V V V V V Eigenvalues -- 0.17053 0.17148 0.18696 0.20182 0.21161 1 1 C 1S 0.24780 -0.01602 0.17353 0.05486 0.03037 2 1PX 0.31416 0.01991 0.25481 0.20012 -0.20706 3 1PY 0.08706 0.48037 -0.00015 0.04208 0.00573 4 1PZ -0.27837 -0.00215 -0.22554 0.12329 -0.31957 5 2 C 1S 0.24771 0.01600 -0.17362 0.05474 -0.03050 6 1PX -0.31419 0.02075 0.25506 -0.20020 -0.20700 7 1PY 0.08638 -0.48035 0.00049 0.04193 -0.00604 8 1PZ -0.27818 0.00236 0.22542 0.12396 0.31980 9 3 C 1S -0.17015 0.15862 0.07402 -0.05216 0.11727 10 1PX -0.12891 0.20226 0.29199 -0.03368 -0.18287 11 1PY 0.31391 -0.19899 -0.14488 0.05128 -0.10018 12 1PZ -0.09557 0.13980 -0.00372 -0.03652 -0.03562 13 4 C 1S -0.17023 -0.15860 -0.07395 -0.05221 -0.11735 14 1PX 0.12859 0.20188 0.29169 0.03367 -0.18298 15 1PY 0.31429 0.19927 0.14523 0.05146 0.09974 16 1PZ -0.09558 -0.13982 0.00372 -0.03640 0.03572 17 5 H 1S 0.03534 0.02095 0.04008 0.19843 -0.32299 18 6 H 1S 0.03516 -0.02093 -0.04019 0.19878 0.32319 19 7 H 1S -0.08698 -0.05460 -0.13783 0.00768 0.06905 20 8 H 1S -0.08689 0.05465 0.13787 0.00773 -0.06884 21 9 H 1S 0.12122 0.01614 0.11446 -0.18814 0.31381 22 10 H 1S 0.12121 -0.01622 -0.11433 -0.18868 -0.31385 23 11 C 1S -0.09810 0.15223 -0.24522 -0.02929 0.03625 24 1PX 0.05702 -0.06149 -0.24260 0.00051 0.10912 25 1PY -0.18620 0.31359 -0.23919 -0.16220 0.06213 26 1PZ -0.13525 0.10188 -0.15221 0.33672 -0.16213 27 12 H 1S -0.09943 0.00935 -0.09258 0.34269 -0.14597 28 13 H 1S 0.04916 0.06281 0.02750 -0.31419 0.15337 29 14 C 1S -0.09825 -0.15219 0.24526 -0.02909 -0.03628 30 1PX -0.05621 -0.06098 -0.24304 -0.00049 0.10907 31 1PY -0.18637 -0.31378 0.23906 -0.16175 -0.06150 32 1PZ -0.13511 -0.10153 0.15155 0.33734 0.16154 33 15 H 1S 0.04912 -0.06297 -0.02723 -0.31454 -0.15267 34 16 H 1S -0.09945 -0.00924 0.09220 0.34302 0.14535 26 27 28 29 30 V V V V V Eigenvalues -- 0.21383 0.22908 0.23240 0.23274 0.23833 1 1 C 1S -0.05941 0.23100 -0.20873 -0.09557 0.27067 2 1PX 0.24846 -0.01782 0.00743 -0.01978 -0.14904 3 1PY 0.01118 0.05746 0.02093 0.02131 0.12604 4 1PZ 0.23859 -0.01982 -0.26592 -0.20442 0.03096 5 2 C 1S -0.05931 -0.23087 -0.21083 0.09155 0.27065 6 1PX -0.24816 -0.01789 -0.00712 -0.01988 0.14882 7 1PY 0.01084 -0.05740 0.02118 -0.02066 0.12639 8 1PZ 0.23813 0.02016 -0.26985 0.19935 0.03078 9 3 C 1S -0.13056 0.39309 -0.15910 -0.21068 -0.24356 10 1PX -0.08639 -0.20466 -0.12693 0.08470 -0.22237 11 1PY -0.09330 0.00920 -0.14856 -0.15731 -0.10071 12 1PZ 0.01980 -0.00651 0.08236 0.03440 0.03354 13 4 C 1S -0.13035 -0.39309 -0.16350 0.20726 -0.24363 14 1PX 0.08674 -0.20464 0.12529 0.08713 0.22255 15 1PY -0.09332 -0.00946 -0.15122 0.15440 -0.10051 16 1PZ 0.01973 0.00650 0.08291 -0.03278 0.03356 17 5 H 1S 0.34568 -0.18176 0.05349 -0.00915 -0.27930 18 6 H 1S 0.34522 0.18191 0.05341 0.01024 -0.27928 19 7 H 1S 0.22086 -0.20358 0.29324 0.23025 0.35003 20 8 H 1S 0.22091 0.20351 0.29768 -0.22411 0.35023 21 9 H 1S -0.21095 -0.13335 0.35352 0.24595 -0.18351 22 10 H 1S -0.21043 0.13296 0.35840 -0.23919 -0.18341 23 11 C 1S -0.08496 -0.01238 -0.13016 0.06748 0.09907 24 1PX 0.02639 0.01265 0.06041 -0.00845 -0.04584 25 1PY 0.12501 -0.17364 0.07287 -0.15156 -0.06946 26 1PZ -0.17990 0.21382 0.13918 0.31407 -0.00811 27 12 H 1S -0.08799 0.18165 0.21273 0.19652 -0.07923 28 13 H 1S 0.26100 -0.21143 0.06422 -0.31410 -0.10085 29 14 C 1S -0.08495 0.01252 -0.12897 -0.06983 0.09935 30 1PX -0.02666 0.01262 -0.06034 -0.00955 0.04599 31 1PY 0.12471 0.17343 0.07019 0.15271 -0.06964 32 1PZ -0.18002 -0.21400 0.14518 -0.31146 -0.00784 33 15 H 1S 0.26099 0.21132 0.05828 0.31519 -0.10127 34 16 H 1S -0.08795 -0.18180 0.21664 -0.19249 -0.07930 31 32 33 34 V V V V Eigenvalues -- 0.24066 0.24077 0.24222 0.24734 1 1 C 1S 0.05588 -0.21852 -0.07618 0.33561 2 1PX -0.25459 0.09352 -0.07608 -0.11381 3 1PY -0.03717 0.10037 0.04182 0.02306 4 1PZ -0.04042 -0.02420 0.00445 0.12166 5 2 C 1S -0.05647 -0.21840 0.07614 -0.33550 6 1PX -0.25487 -0.09316 -0.07598 -0.11378 7 1PY 0.03690 0.10022 -0.04183 -0.02326 8 1PZ 0.04033 -0.02438 -0.00437 -0.12153 9 3 C 1S -0.15734 -0.03312 0.01338 -0.18140 10 1PX 0.37806 -0.02181 0.12890 0.11815 11 1PY 0.23080 -0.04810 0.17782 -0.23103 12 1PZ -0.10217 0.00969 -0.05944 0.11379 13 4 C 1S 0.15728 -0.03341 -0.01346 0.18142 14 1PX 0.37849 0.02108 0.12928 0.11773 15 1PY -0.23030 -0.04763 -0.17768 0.23125 16 1PZ 0.10212 0.00948 0.05941 -0.11384 17 5 H 1S -0.24310 0.20017 -0.00378 -0.24027 18 6 H 1S 0.24359 0.19962 0.00379 0.24019 19 7 H 1S -0.24730 0.06110 -0.19728 0.23396 20 8 H 1S 0.24743 0.06057 0.19741 -0.23399 21 9 H 1S -0.00113 0.15654 0.05145 -0.29523 22 10 H 1S 0.00164 0.15662 -0.05147 0.29509 23 11 C 1S -0.10495 0.34443 0.38826 0.08185 24 1PX 0.07513 -0.21050 -0.03844 0.04323 25 1PY 0.08585 -0.10848 -0.14615 -0.10582 26 1PZ 0.10472 -0.04401 -0.09341 -0.09963 27 12 H 1S 0.18594 -0.30686 -0.35090 -0.12051 28 13 H 1S 0.08561 -0.29987 -0.29665 -0.04671 29 14 C 1S 0.10548 0.34457 -0.38791 -0.08172 30 1PX 0.07565 0.21058 -0.03851 0.04310 31 1PY -0.08592 -0.10829 0.14605 0.10587 32 1PZ -0.10470 -0.04355 0.09320 0.09955 33 15 H 1S -0.08602 -0.30011 0.29636 0.04657 34 16 H 1S -0.18642 -0.30672 0.35057 0.12039 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08169 2 1PX -0.04106 1.07144 3 1PY -0.00492 -0.00380 0.98621 4 1PZ 0.02503 0.04292 -0.00278 1.11544 5 2 C 1S -0.02937 -0.02117 0.00263 0.01226 1.08170 6 1PX 0.02117 0.01070 -0.00003 -0.01696 0.04107 7 1PY 0.00267 0.00014 -0.05052 -0.00205 -0.00485 8 1PZ 0.01225 0.01696 -0.00200 -0.01505 0.02501 9 3 C 1S -0.00181 -0.01015 -0.00055 -0.00515 0.22992 10 1PX 0.00740 0.01830 0.02202 -0.00479 0.20355 11 1PY 0.00462 -0.01265 0.00503 -0.02456 -0.35807 12 1PZ -0.01142 -0.00676 -0.01796 -0.05535 0.13319 13 4 C 1S 0.22991 0.24822 0.37805 -0.16561 -0.00181 14 1PX -0.20292 -0.11644 -0.31527 0.13455 -0.00741 15 1PY -0.35841 -0.32186 -0.41317 0.24950 0.00461 16 1PZ 0.13322 0.12523 0.23331 0.05278 -0.01142 17 5 H 1S 0.51152 -0.79760 0.02471 -0.27134 0.01014 18 6 H 1S 0.01014 0.00499 -0.00097 -0.00292 0.51151 19 7 H 1S 0.04484 0.04390 0.06674 -0.02622 -0.01888 20 8 H 1S -0.01888 -0.01354 -0.02383 0.01790 0.04484 21 9 H 1S 0.50143 0.02143 0.00072 0.84195 0.00348 22 10 H 1S 0.00348 0.00802 0.00101 0.00665 0.50142 23 11 C 1S 0.19918 0.20441 -0.36109 -0.14451 -0.00054 24 1PX -0.15671 -0.05127 0.26663 0.10294 -0.00422 25 1PY 0.38518 0.31328 -0.51593 -0.23136 -0.00699 26 1PZ 0.14143 0.11295 -0.23047 -0.01720 -0.00334 27 12 H 1S 0.00069 0.00157 0.00514 0.00737 0.01975 28 13 H 1S -0.00896 -0.00884 0.00103 0.00197 0.01896 29 14 C 1S -0.00054 -0.01077 -0.00220 -0.00862 0.19918 30 1PX 0.00424 0.02269 -0.02053 -0.00404 0.15608 31 1PY -0.00697 0.00528 0.00906 -0.00309 0.38553 32 1PZ -0.00335 0.00220 0.00410 -0.00143 0.14120 33 15 H 1S 0.01891 0.01656 -0.03109 -0.01248 -0.00896 34 16 H 1S 0.01980 0.01596 -0.03128 -0.00802 0.00068 6 7 8 9 10 6 1PX 1.07141 7 1PY 0.00393 0.98622 8 1PZ -0.04290 -0.00282 1.11548 9 3 C 1S -0.24892 0.37759 -0.16561 1.11047 10 1PX -0.11759 0.31578 -0.13497 0.04348 1.00383 11 1PY 0.32244 -0.41203 0.24927 0.04581 0.03270 12 1PZ -0.12561 0.23304 0.05280 -0.01437 -0.01148 13 4 C 1S 0.01015 -0.00053 -0.00516 0.32315 -0.50972 14 1PX 0.01832 -0.02200 0.00482 0.50974 -0.60684 15 1PY 0.01266 0.00501 -0.02456 -0.00770 -0.00413 16 1PZ 0.00678 -0.01794 -0.05536 0.00505 0.00277 17 5 H 1S -0.00499 -0.00098 -0.00292 0.03708 -0.04661 18 6 H 1S 0.79745 0.02598 -0.27167 -0.00724 0.00195 19 7 H 1S 0.01359 -0.02379 0.01790 0.57468 0.43670 20 8 H 1S -0.04402 0.06666 -0.02622 -0.01880 0.02014 21 9 H 1S -0.00802 0.00100 0.00666 0.00113 -0.00491 22 10 H 1S -0.02108 0.00091 0.84196 0.00336 -0.00174 23 11 C 1S 0.01077 -0.00218 -0.00861 -0.02029 0.00319 24 1PX 0.02266 0.02055 0.00405 -0.01353 -0.01653 25 1PY -0.00525 0.00909 -0.00309 -0.01405 0.01079 26 1PZ -0.00220 0.00409 -0.00144 -0.00571 0.00518 27 12 H 1S -0.01587 -0.03124 -0.00799 0.00354 0.00110 28 13 H 1S -0.01655 -0.03119 -0.01249 0.00628 -0.00187 29 14 C 1S -0.20386 -0.36148 -0.14433 0.00014 0.00307 30 1PX -0.05036 -0.26590 -0.10242 0.00204 0.00738 31 1PY -0.31265 -0.51710 -0.23127 -0.00616 -0.01056 32 1PZ -0.11240 -0.23033 -0.01696 0.00737 0.00777 33 15 H 1S 0.00884 0.00104 0.00196 0.03572 0.02686 34 16 H 1S -0.00157 0.00513 0.00738 0.00028 -0.00008 11 12 13 14 15 11 1PY 1.02303 12 1PZ -0.00460 1.01883 13 4 C 1S -0.00854 0.00519 1.11047 14 1PX 0.00279 -0.00290 -0.04357 1.00394 15 1PY 0.24337 0.28809 0.04574 -0.03272 1.02292 16 1PZ 0.28812 0.86012 -0.01434 0.01150 -0.00458 17 5 H 1S 0.01248 0.03481 -0.00724 -0.00196 0.00106 18 6 H 1S 0.00105 -0.01395 0.03708 0.04660 0.01256 19 7 H 1S 0.61905 -0.24782 -0.01880 -0.02015 0.00329 20 8 H 1S 0.00332 -0.00429 0.57468 -0.43778 0.61833 21 9 H 1S -0.03779 -0.10152 0.00336 0.00173 0.01643 22 10 H 1S 0.01643 0.03730 0.00114 0.00495 -0.03779 23 11 C 1S 0.02852 0.02947 0.00013 -0.00307 0.00373 24 1PX 0.00878 -0.03445 -0.00203 0.00738 -0.00883 25 1PY 0.02869 0.06094 -0.00616 0.01056 0.00683 26 1PZ 0.01159 0.02085 0.00737 -0.00777 -0.00026 27 12 H 1S -0.00623 -0.00641 0.00025 0.00010 0.00386 28 13 H 1S -0.00821 -0.01383 0.03574 -0.02679 -0.04317 29 14 C 1S 0.00374 0.00259 -0.02028 -0.00324 0.02850 30 1PX 0.00883 -0.00270 0.01353 -0.01647 -0.00885 31 1PY 0.00684 -0.02781 -0.01404 -0.01086 0.02866 32 1PZ -0.00025 -0.00140 -0.00569 -0.00519 0.01155 33 15 H 1S -0.04311 0.01994 0.00627 0.00188 -0.00820 34 16 H 1S 0.00382 0.01054 0.00354 -0.00110 -0.00624 16 17 18 19 20 16 1PZ 1.01884 17 5 H 1S -0.01395 0.87131 18 6 H 1S 0.03482 0.00441 0.87131 19 7 H 1S -0.00429 -0.01149 -0.01609 0.86557 20 8 H 1S -0.24771 -0.01609 -0.01149 -0.01336 0.86557 21 9 H 1S 0.03729 0.01888 -0.00153 0.00243 0.02895 22 10 H 1S -0.10154 -0.00152 0.01888 0.02894 0.00243 23 11 C 1S 0.00259 -0.01077 0.03544 0.00835 0.02590 24 1PX 0.00274 -0.00512 0.05779 0.00372 -0.01899 25 1PY -0.02783 -0.01094 0.00795 0.00451 0.04535 26 1PZ -0.00139 -0.00139 0.00444 0.00275 0.01615 27 12 H 1S 0.01050 -0.01528 -0.00588 0.00265 0.00306 28 13 H 1S 0.01996 0.00846 -0.00553 0.00729 -0.00913 29 14 C 1S 0.02946 0.03545 -0.01077 0.02591 0.00834 30 1PX 0.03432 -0.05783 0.00514 0.01891 -0.00372 31 1PY 0.06099 0.00787 -0.01093 0.04540 0.00451 32 1PZ 0.02083 0.00440 -0.00137 0.01613 0.00274 33 15 H 1S -0.01381 -0.00552 0.00850 -0.00913 0.00729 34 16 H 1S -0.00642 -0.00590 -0.01531 0.00305 0.00266 21 22 23 24 25 21 9 H 1S 0.85915 22 10 H 1S 0.02292 0.85916 23 11 C 1S 0.00244 -0.00610 1.08719 24 1PX 0.00126 0.00557 -0.02002 0.99632 25 1PY 0.00141 -0.01069 -0.03535 0.02847 1.03171 26 1PZ -0.00914 -0.00309 -0.01241 0.01256 -0.03485 27 12 H 1S 0.05905 0.00221 0.50541 -0.25499 -0.12626 28 13 H 1S -0.01780 0.00426 0.50942 -0.26686 -0.62791 29 14 C 1S -0.00613 0.00243 0.20388 0.44193 0.03450 30 1PX -0.00549 -0.00125 -0.44199 -0.74197 -0.02846 31 1PY -0.01069 0.00140 0.03387 0.02727 0.09331 32 1PZ -0.00307 -0.00914 0.01638 0.01569 0.01110 33 15 H 1S 0.00428 -0.01782 -0.00769 -0.00788 -0.00521 34 16 H 1S 0.00222 0.05903 -0.00658 -0.00444 -0.00799 26 27 28 29 30 26 1PZ 1.12817 27 12 H 1S -0.79938 0.87182 28 13 H 1S 0.50051 0.01494 0.87780 29 14 C 1S 0.01666 -0.00657 -0.00771 1.08720 30 1PX -0.01622 0.00446 0.00790 0.02007 0.99642 31 1PY 0.01108 -0.00797 -0.00523 -0.03533 -0.02852 32 1PZ 0.06651 0.00298 -0.00927 -0.01237 -0.01255 33 15 H 1S -0.00929 0.03845 -0.02390 0.50941 0.26746 34 16 H 1S 0.00296 -0.02358 0.03838 0.50541 0.25565 31 32 33 34 31 1PY 1.03158 32 1PZ -0.03482 1.12820 33 15 H 1S -0.62711 0.50122 0.87780 34 16 H 1S -0.12659 -0.79912 0.01494 0.87183 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08169 2 1PX 0.00000 1.07144 3 1PY 0.00000 0.00000 0.98621 4 1PZ 0.00000 0.00000 0.00000 1.11544 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.08170 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.07141 7 1PY 0.00000 0.98622 8 1PZ 0.00000 0.00000 1.11548 9 3 C 1S 0.00000 0.00000 0.00000 1.11047 10 1PX 0.00000 0.00000 0.00000 0.00000 1.00383 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.02303 12 1PZ 0.00000 1.01883 13 4 C 1S 0.00000 0.00000 1.11047 14 1PX 0.00000 0.00000 0.00000 1.00394 15 1PY 0.00000 0.00000 0.00000 0.00000 1.02292 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.01884 17 5 H 1S 0.00000 0.87131 18 6 H 1S 0.00000 0.00000 0.87131 19 7 H 1S 0.00000 0.00000 0.00000 0.86557 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86557 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.85915 22 10 H 1S 0.00000 0.85916 23 11 C 1S 0.00000 0.00000 1.08719 24 1PX 0.00000 0.00000 0.00000 0.99632 25 1PY 0.00000 0.00000 0.00000 0.00000 1.03171 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.12817 27 12 H 1S 0.00000 0.87182 28 13 H 1S 0.00000 0.00000 0.87780 29 14 C 1S 0.00000 0.00000 0.00000 1.08720 30 1PX 0.00000 0.00000 0.00000 0.00000 0.99642 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.03158 32 1PZ 0.00000 1.12820 33 15 H 1S 0.00000 0.00000 0.87780 34 16 H 1S 0.00000 0.00000 0.00000 0.87183 Gross orbital populations: 1 1 1 C 1S 1.08169 2 1PX 1.07144 3 1PY 0.98621 4 1PZ 1.11544 5 2 C 1S 1.08170 6 1PX 1.07141 7 1PY 0.98622 8 1PZ 1.11548 9 3 C 1S 1.11047 10 1PX 1.00383 11 1PY 1.02303 12 1PZ 1.01883 13 4 C 1S 1.11047 14 1PX 1.00394 15 1PY 1.02292 16 1PZ 1.01884 17 5 H 1S 0.87131 18 6 H 1S 0.87131 19 7 H 1S 0.86557 20 8 H 1S 0.86557 21 9 H 1S 0.85915 22 10 H 1S 0.85916 23 11 C 1S 1.08719 24 1PX 0.99632 25 1PY 1.03171 26 1PZ 1.12817 27 12 H 1S 0.87182 28 13 H 1S 0.87780 29 14 C 1S 1.08720 30 1PX 0.99642 31 1PY 1.03158 32 1PZ 1.12820 33 15 H 1S 0.87780 34 16 H 1S 0.87183 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.254794 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.254795 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.156152 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156164 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.871310 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871309 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865573 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865571 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859150 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859155 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.243389 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871819 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.877797 0.000000 0.000000 0.000000 14 C 0.000000 4.243394 0.000000 0.000000 15 H 0.000000 0.000000 0.877796 0.000000 16 H 0.000000 0.000000 0.000000 0.871831 Mulliken charges: 1 1 C -0.254794 2 C -0.254795 3 C -0.156152 4 C -0.156164 5 H 0.128690 6 H 0.128691 7 H 0.134427 8 H 0.134429 9 H 0.140850 10 H 0.140845 11 C -0.243389 12 H 0.128181 13 H 0.122203 14 C -0.243394 15 H 0.122204 16 H 0.128169 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014746 2 C 0.014741 3 C -0.021725 4 C -0.021735 11 C 0.006994 14 C 0.006979 APT charges: 1 1 C -0.271742 2 C -0.271761 3 C -0.143320 4 C -0.143353 5 H 0.129018 6 H 0.129019 7 H 0.146462 8 H 0.146466 9 H 0.129670 10 H 0.129666 11 C -0.218682 12 H 0.116736 13 H 0.111876 14 C -0.218684 15 H 0.111867 16 H 0.116735 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.013054 2 C -0.013075 3 C 0.003142 4 C 0.003113 11 C 0.009930 14 C 0.009918 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0006 Y= -0.4677 Z= 0.2184 Tot= 0.5162 N-N= 1.464656700831D+02 E-N=-2.509985744430D+02 KE=-2.116450996517D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.074398 -1.101740 2 O -0.947615 -0.976041 3 O -0.945308 -0.963977 4 O -0.796647 -0.808149 5 O -0.758706 -0.774672 6 O -0.624899 -0.660292 7 O -0.616116 -0.612697 8 O -0.592618 -0.598276 9 O -0.513315 -0.470839 10 O -0.499024 -0.526552 11 O -0.495648 -0.489370 12 O -0.471690 -0.475182 13 O -0.469722 -0.482289 14 O -0.420035 -0.428991 15 O -0.416567 -0.418345 16 O -0.395617 -0.424624 17 O -0.347982 -0.370220 18 V 0.054553 -0.251925 19 V 0.147603 -0.186538 20 V 0.156825 -0.183983 21 V 0.170526 -0.193606 22 V 0.171476 -0.167400 23 V 0.186963 -0.185632 24 V 0.201820 -0.242794 25 V 0.211610 -0.222570 26 V 0.213827 -0.234879 27 V 0.229082 -0.222715 28 V 0.232403 -0.227687 29 V 0.232736 -0.215902 30 V 0.238326 -0.227060 31 V 0.240660 -0.175085 32 V 0.240770 -0.235250 33 V 0.242219 -0.233325 34 V 0.247343 -0.211120 Total kinetic energy from orbitals=-2.116450996517D+01 Exact polarizability: 57.668 0.016 38.400 0.000 -2.597 29.442 Approx polarizability: 41.070 0.013 25.545 0.000 -2.189 20.649 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -43.2546 -2.4130 -0.7979 -0.0043 0.2592 0.6931 Low frequencies --- 3.2362 170.1319 366.9303 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.6171145 2.1082935 5.5104658 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -43.2538 170.1319 366.9303 Red. masses -- 1.6150 1.7783 1.9820 Frc consts -- 0.0018 0.0303 0.1572 IR Inten -- 0.2870 0.0049 1.1683 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.06 0.08 0.00 0.13 0.04 -0.01 0.03 2 6 -0.02 -0.02 0.06 -0.08 0.00 0.13 0.04 0.01 -0.03 3 6 0.02 0.00 0.04 0.00 -0.03 -0.08 0.00 0.07 0.19 4 6 0.02 0.00 -0.04 0.00 -0.03 -0.08 0.00 -0.07 -0.19 5 1 0.01 0.00 -0.18 0.00 0.00 0.41 -0.04 -0.01 0.31 6 1 0.01 0.00 0.18 0.00 0.00 0.41 -0.04 0.01 -0.31 7 1 0.05 0.00 0.08 0.03 -0.11 -0.23 -0.01 0.18 0.45 8 1 0.04 0.00 -0.08 -0.03 -0.11 -0.23 -0.01 -0.18 -0.45 9 1 -0.15 0.11 -0.06 0.38 -0.01 0.13 0.33 0.09 0.04 10 1 -0.15 -0.11 0.06 -0.38 -0.01 0.13 0.33 -0.09 -0.04 11 6 0.00 -0.05 0.14 0.00 0.03 -0.06 -0.05 -0.02 0.00 12 1 -0.16 -0.33 0.25 -0.02 0.19 -0.08 -0.07 0.00 0.00 13 1 0.17 0.08 0.41 -0.02 -0.04 -0.17 -0.05 -0.03 -0.01 14 6 0.00 0.05 -0.14 0.00 0.03 -0.06 -0.05 0.02 0.00 15 1 0.17 -0.08 -0.41 0.02 -0.04 -0.17 -0.05 0.03 0.01 16 1 -0.16 0.33 -0.25 0.02 0.19 -0.08 -0.07 0.00 0.00 4 5 6 A A A Frequencies -- 451.6905 507.7569 680.6428 Red. masses -- 2.9857 4.6303 1.8407 Frc consts -- 0.3589 0.7033 0.5024 IR Inten -- 8.4140 0.1217 4.1944 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.01 -0.06 0.03 -0.15 -0.03 0.06 0.01 -0.09 2 6 -0.20 -0.01 -0.06 0.03 0.15 0.03 0.06 -0.01 0.09 3 6 0.00 0.16 0.01 0.18 0.14 -0.10 -0.07 -0.12 -0.01 4 6 0.00 0.16 0.01 0.18 -0.14 0.10 -0.07 0.12 0.01 5 1 0.15 -0.02 0.10 0.05 0.11 -0.05 -0.02 0.00 0.25 6 1 -0.15 -0.02 0.10 0.05 -0.11 0.05 -0.02 0.00 -0.25 7 1 0.09 0.18 0.26 0.06 0.16 -0.20 -0.01 -0.22 -0.20 8 1 -0.09 0.18 0.26 0.06 -0.16 0.20 -0.01 0.22 0.20 9 1 0.38 -0.01 -0.05 0.01 -0.27 -0.03 0.43 -0.07 -0.06 10 1 -0.38 -0.02 -0.05 0.01 0.27 0.03 0.43 0.07 0.06 11 6 0.02 -0.14 0.00 -0.20 -0.19 -0.06 -0.02 -0.05 -0.06 12 1 -0.07 -0.28 0.07 -0.18 -0.27 -0.05 -0.03 -0.30 0.01 13 1 -0.02 -0.01 0.17 -0.12 -0.22 -0.06 0.00 0.07 0.14 14 6 -0.02 -0.14 0.00 -0.20 0.19 0.06 -0.02 0.05 0.06 15 1 0.02 -0.01 0.17 -0.12 0.22 0.06 0.00 -0.07 -0.14 16 1 0.07 -0.28 0.07 -0.18 0.27 0.05 -0.03 0.30 -0.01 7 8 9 A A A Frequencies -- 746.6215 776.8239 910.6711 Red. masses -- 1.2397 1.2224 1.9673 Frc consts -- 0.4072 0.4346 0.9613 IR Inten -- 45.3560 43.5989 1.2585 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.01 0.04 0.01 0.02 0.12 -0.04 0.06 2 6 0.05 0.01 -0.01 -0.04 0.01 0.02 -0.12 -0.04 0.06 3 6 0.00 -0.04 0.01 0.00 0.04 0.06 -0.01 -0.06 -0.05 4 6 0.00 -0.04 0.01 0.00 0.04 0.06 0.01 -0.06 -0.05 5 1 -0.11 0.05 0.24 0.09 0.04 -0.18 0.20 -0.15 -0.33 6 1 0.11 0.05 0.24 -0.09 0.04 -0.18 -0.20 -0.15 -0.33 7 1 -0.04 0.02 0.06 0.02 -0.22 -0.56 0.08 0.01 0.29 8 1 0.04 0.02 0.06 -0.02 -0.22 -0.56 -0.08 0.01 0.29 9 1 0.19 -0.07 0.00 -0.16 -0.12 0.01 -0.26 0.05 0.03 10 1 -0.19 -0.07 0.00 0.16 -0.12 0.01 0.26 0.05 0.03 11 6 -0.02 0.04 -0.06 0.01 -0.02 -0.04 0.08 0.10 -0.03 12 1 -0.22 -0.34 0.11 -0.10 -0.13 0.04 -0.15 0.00 0.07 13 1 0.23 0.19 0.33 0.07 0.04 0.10 0.27 0.09 0.13 14 6 0.02 0.04 -0.06 -0.01 -0.02 -0.04 -0.08 0.10 -0.03 15 1 -0.23 0.19 0.33 -0.07 0.04 0.10 -0.27 0.09 0.13 16 1 0.22 -0.34 0.11 0.10 -0.13 0.04 0.15 0.00 0.07 10 11 12 A A A Frequencies -- 913.0246 939.2882 987.4062 Red. masses -- 2.0300 1.4094 2.3337 Frc consts -- 0.9970 0.7326 1.3406 IR Inten -- 0.4967 0.1220 8.2435 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.01 0.03 0.04 0.01 0.02 0.03 -0.07 -0.12 2 6 0.12 0.01 -0.03 0.04 -0.01 -0.02 -0.03 -0.07 -0.12 3 6 -0.06 -0.09 0.06 -0.03 -0.07 -0.09 0.01 -0.02 0.07 4 6 -0.06 0.09 -0.06 -0.03 0.07 0.09 -0.01 -0.02 0.07 5 1 0.19 -0.10 -0.31 0.07 0.06 -0.10 -0.04 -0.29 0.15 6 1 0.19 0.10 0.31 0.07 -0.06 0.10 0.04 -0.29 0.15 7 1 -0.04 -0.12 -0.04 -0.02 0.20 0.60 0.01 -0.14 -0.21 8 1 -0.04 0.12 0.04 -0.02 -0.20 -0.60 -0.01 -0.14 -0.21 9 1 -0.18 0.19 0.00 -0.08 -0.18 0.01 0.31 -0.11 -0.08 10 1 -0.18 -0.19 0.00 -0.08 0.18 -0.01 -0.31 -0.11 -0.08 11 6 -0.05 -0.10 0.07 -0.01 -0.01 -0.04 0.12 0.12 0.07 12 1 -0.06 0.24 -0.02 -0.03 -0.13 0.01 0.37 0.03 -0.04 13 1 -0.10 -0.28 -0.26 -0.01 0.05 0.06 -0.01 0.11 0.00 14 6 -0.05 0.10 -0.07 -0.01 0.01 0.04 -0.12 0.12 0.07 15 1 -0.10 0.28 0.26 -0.01 -0.05 -0.06 0.01 0.11 0.00 16 1 -0.06 -0.24 0.02 -0.03 0.13 -0.01 -0.37 0.03 -0.04 13 14 15 A A A Frequencies -- 989.4735 1048.8265 1075.1926 Red. masses -- 1.9427 1.9614 2.1215 Frc consts -- 1.1206 1.2712 1.4450 IR Inten -- 17.0371 2.9783 1.2714 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.02 -0.01 -0.10 -0.08 0.04 0.01 -0.03 -0.14 2 6 0.13 0.02 0.01 0.10 -0.08 0.04 0.01 0.03 0.14 3 6 -0.05 0.08 0.02 0.04 0.14 -0.04 0.01 0.02 -0.11 4 6 -0.05 -0.08 -0.02 -0.04 0.14 -0.04 0.01 -0.02 0.11 5 1 0.15 -0.02 -0.22 -0.12 -0.48 0.11 -0.07 -0.22 0.15 6 1 0.15 0.02 0.22 0.12 -0.48 0.11 -0.07 0.22 -0.15 7 1 -0.30 0.16 -0.21 0.21 0.01 -0.03 -0.13 0.21 0.14 8 1 -0.30 -0.16 0.21 -0.21 0.01 -0.03 -0.13 -0.21 -0.14 9 1 -0.10 -0.03 -0.01 -0.08 0.09 0.02 0.27 0.23 -0.09 10 1 -0.10 0.03 0.01 0.08 0.09 0.02 0.27 -0.23 0.09 11 6 -0.03 0.11 -0.04 0.04 -0.02 -0.01 -0.01 0.04 0.12 12 1 -0.14 -0.08 0.04 -0.10 0.00 0.03 0.04 0.30 0.01 13 1 -0.21 0.32 0.19 0.31 -0.18 -0.05 -0.23 -0.02 -0.10 14 6 -0.03 -0.11 0.04 -0.04 -0.02 -0.01 -0.01 -0.04 -0.12 15 1 -0.21 -0.32 -0.19 -0.31 -0.18 -0.05 -0.23 0.02 0.10 16 1 -0.14 0.08 -0.04 0.10 0.00 0.03 0.04 -0.30 -0.01 16 17 18 A A A Frequencies -- 1117.7038 1143.1411 1157.8391 Red. masses -- 1.2246 1.1532 1.1816 Frc consts -- 0.9013 0.8879 0.9333 IR Inten -- 2.8575 1.3962 0.2469 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 -0.02 -0.01 -0.02 0.04 0.00 0.04 0.03 2 6 -0.02 0.05 -0.02 -0.01 0.02 -0.04 0.00 -0.04 -0.03 3 6 0.00 -0.04 0.05 0.02 -0.01 -0.02 -0.01 0.02 0.00 4 6 0.00 -0.04 0.05 0.02 0.01 0.02 -0.01 -0.02 0.00 5 1 0.00 -0.31 0.01 -0.01 -0.50 0.01 0.01 0.18 -0.01 6 1 0.00 -0.31 0.01 -0.02 0.50 -0.01 0.01 -0.18 0.01 7 1 -0.25 0.07 -0.10 0.12 -0.05 0.04 -0.08 0.05 -0.03 8 1 0.25 0.07 -0.10 0.12 0.05 -0.04 -0.08 -0.05 0.03 9 1 0.05 0.52 -0.01 -0.07 0.41 0.03 -0.01 0.06 0.02 10 1 -0.06 0.52 -0.01 -0.07 -0.41 -0.03 -0.01 -0.06 -0.02 11 6 0.02 -0.03 -0.03 -0.01 0.00 -0.06 0.01 -0.06 0.04 12 1 -0.17 0.09 0.01 0.04 -0.18 -0.03 0.49 -0.20 -0.10 13 1 0.00 0.00 0.00 -0.08 0.10 0.07 -0.38 0.11 0.01 14 6 -0.02 -0.03 -0.03 -0.01 0.00 0.06 0.01 0.06 -0.04 15 1 0.00 0.00 0.00 -0.08 -0.10 -0.07 -0.37 -0.11 -0.01 16 1 0.17 0.09 0.01 0.04 0.18 0.03 0.49 0.20 0.10 19 20 21 A A A Frequencies -- 1164.2744 1173.3465 1177.0887 Red. masses -- 1.2025 1.3316 1.3040 Frc consts -- 0.9604 1.0801 1.0645 IR Inten -- 3.2484 2.3946 0.0051 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.06 0.02 -0.04 -0.02 0.01 0.07 -0.01 2 6 -0.02 -0.03 -0.06 -0.02 -0.04 -0.02 0.01 -0.08 0.01 3 6 -0.01 -0.01 0.02 0.00 0.00 0.02 -0.01 0.03 -0.04 4 6 0.01 -0.01 0.02 0.00 0.00 0.02 -0.01 -0.03 0.04 5 1 0.00 0.27 0.02 -0.01 -0.03 0.04 0.01 0.24 0.00 6 1 0.00 0.27 0.02 0.01 -0.03 0.04 0.01 -0.24 0.00 7 1 0.03 -0.06 -0.04 0.47 -0.32 0.06 -0.28 0.21 -0.05 8 1 -0.03 -0.06 -0.04 -0.47 -0.32 0.06 -0.29 -0.21 0.05 9 1 0.10 0.05 -0.05 -0.04 0.33 -0.02 0.03 0.45 -0.01 10 1 -0.10 0.05 -0.05 0.03 0.33 -0.02 0.03 -0.45 0.01 11 6 -0.03 0.02 0.05 -0.10 0.03 -0.01 0.01 -0.04 -0.06 12 1 -0.26 0.24 0.08 0.00 -0.02 -0.02 -0.06 -0.01 -0.02 13 1 0.42 -0.29 -0.11 -0.16 0.11 0.05 0.29 -0.12 -0.02 14 6 0.03 0.02 0.05 0.10 0.03 -0.01 0.01 0.04 0.06 15 1 -0.42 -0.29 -0.11 0.16 0.11 0.05 0.29 0.13 0.02 16 1 0.26 0.24 0.08 0.01 -0.02 -0.02 -0.06 0.01 0.02 22 23 24 A A A Frequencies -- 1240.6958 1258.4823 1272.6708 Red. masses -- 1.0498 2.3747 1.1174 Frc consts -- 0.9521 2.2159 1.0664 IR Inten -- 2.0795 0.0714 35.4176 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.03 -0.06 0.11 0.01 -0.04 0.03 0.03 2 6 0.00 0.02 -0.03 0.06 0.11 0.01 -0.04 -0.03 -0.03 3 6 0.01 0.00 -0.01 -0.01 -0.04 0.01 0.00 0.02 -0.01 4 6 -0.01 0.00 -0.01 0.01 -0.04 0.01 0.00 -0.02 0.01 5 1 -0.03 -0.20 0.03 -0.01 0.25 -0.07 0.10 -0.11 -0.40 6 1 0.03 -0.20 0.03 0.01 0.25 -0.07 0.10 0.11 0.40 7 1 0.08 -0.04 0.03 0.45 -0.31 0.14 0.02 0.00 0.00 8 1 -0.08 -0.04 0.03 -0.45 -0.31 0.14 0.02 0.00 0.00 9 1 0.00 -0.29 -0.02 0.18 0.11 0.00 0.40 -0.07 0.02 10 1 0.00 -0.30 -0.02 -0.18 0.11 0.00 0.41 0.07 -0.02 11 6 0.00 -0.01 0.02 0.19 -0.08 -0.03 -0.01 -0.04 -0.01 12 1 -0.40 0.34 0.08 -0.01 -0.01 0.02 0.06 0.25 -0.08 13 1 -0.22 0.15 0.11 0.02 -0.03 -0.05 0.07 0.12 0.23 14 6 0.00 -0.01 0.02 -0.19 -0.08 -0.03 -0.01 0.04 0.01 15 1 0.22 0.15 0.11 -0.02 -0.03 -0.05 0.07 -0.12 -0.23 16 1 0.39 0.34 0.08 0.01 -0.01 0.02 0.06 -0.25 0.08 25 26 27 A A A Frequencies -- 1277.9467 1281.1607 1287.8745 Red. masses -- 1.1161 1.1260 1.0874 Frc consts -- 1.0740 1.0889 1.0626 IR Inten -- 0.4141 15.9094 22.2602 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.02 -0.05 -0.01 0.03 0.00 0.00 0.01 2 6 -0.03 -0.01 -0.02 0.04 -0.01 0.03 0.00 0.01 0.01 3 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.06 0.01 -0.26 0.12 -0.09 -0.48 0.01 0.01 -0.02 6 1 0.06 -0.01 0.26 -0.12 -0.09 -0.48 -0.01 0.01 -0.02 7 1 -0.01 0.01 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 8 1 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 9 1 0.28 0.03 0.02 0.49 -0.02 0.03 0.02 0.01 0.00 10 1 0.29 -0.02 -0.02 -0.49 -0.02 0.03 -0.02 0.01 0.00 11 6 0.03 0.05 0.01 -0.04 0.02 0.01 -0.02 -0.05 -0.02 12 1 -0.17 -0.35 0.15 -0.03 -0.02 0.01 0.29 0.36 -0.19 13 1 -0.14 -0.16 -0.35 -0.02 0.00 -0.01 0.26 0.15 0.39 14 6 0.03 -0.05 -0.01 0.04 0.02 0.00 0.02 -0.05 -0.02 15 1 -0.14 0.16 0.35 0.02 0.00 -0.01 -0.26 0.15 0.39 16 1 -0.17 0.35 -0.15 0.02 -0.01 0.01 -0.29 0.36 -0.19 28 29 30 A A A Frequencies -- 1300.5481 1322.9226 1339.9966 Red. masses -- 1.7646 1.5859 1.7365 Frc consts -- 1.7585 1.6353 1.8371 IR Inten -- 11.3789 5.1777 28.6370 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.16 -0.01 -0.02 -0.02 0.01 0.04 0.15 -0.02 2 6 0.00 -0.16 0.01 -0.02 0.02 -0.01 -0.04 0.15 -0.02 3 6 0.02 0.03 0.00 0.08 -0.10 0.04 0.00 -0.05 0.01 4 6 0.02 -0.03 0.00 0.08 0.10 -0.04 0.00 -0.05 0.01 5 1 -0.05 -0.41 0.12 -0.01 -0.19 -0.02 0.00 -0.41 0.01 6 1 -0.05 0.41 -0.12 -0.01 0.19 0.02 0.00 -0.41 0.01 7 1 -0.19 0.13 -0.07 -0.43 0.24 -0.10 0.14 -0.12 0.07 8 1 -0.19 -0.13 0.07 -0.43 -0.24 0.10 -0.14 -0.12 0.07 9 1 -0.12 -0.34 -0.01 0.02 -0.14 0.01 -0.04 -0.27 -0.01 10 1 -0.12 0.34 0.01 0.02 0.14 -0.01 0.04 -0.27 -0.01 11 6 0.04 -0.08 -0.01 -0.06 0.06 0.02 -0.08 0.00 0.01 12 1 -0.22 0.03 0.07 0.28 -0.12 -0.07 0.17 -0.15 -0.03 13 1 -0.16 -0.02 -0.09 0.24 -0.12 -0.01 0.26 -0.22 -0.13 14 6 0.04 0.08 0.01 -0.06 -0.06 -0.02 0.08 0.00 0.01 15 1 -0.16 0.02 0.09 0.24 0.12 0.01 -0.25 -0.23 -0.13 16 1 -0.22 -0.03 -0.07 0.28 0.12 0.07 -0.17 -0.15 -0.03 31 32 33 A A A Frequencies -- 1358.4527 1786.2605 2655.9741 Red. masses -- 1.8087 8.9570 1.0760 Frc consts -- 1.9665 16.8385 4.4722 IR Inten -- 3.8543 0.5646 1.1737 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.09 -0.02 0.05 0.02 -0.01 -0.01 0.00 -0.02 2 6 0.06 -0.09 0.02 -0.05 0.02 -0.01 -0.01 0.00 0.02 3 6 -0.06 0.10 -0.04 0.59 -0.06 0.02 0.00 0.00 0.00 4 6 -0.06 -0.10 0.04 -0.59 -0.06 0.03 0.00 0.00 0.00 5 1 0.03 -0.18 -0.02 0.01 0.21 -0.11 0.19 -0.01 0.04 6 1 0.03 0.18 0.02 -0.01 0.21 -0.11 0.19 0.01 -0.04 7 1 0.27 -0.14 0.05 0.12 0.24 -0.09 -0.01 -0.02 0.01 8 1 0.27 0.14 -0.05 -0.12 0.24 -0.09 -0.01 0.01 -0.01 9 1 -0.01 -0.11 0.00 0.00 0.07 0.03 -0.01 0.00 0.28 10 1 -0.01 0.11 0.00 0.00 0.07 0.03 -0.01 0.00 -0.28 11 6 -0.08 0.06 0.03 -0.01 0.00 0.00 0.00 -0.02 0.05 12 1 0.32 -0.17 -0.07 0.01 -0.01 0.00 -0.15 -0.10 -0.42 13 1 0.35 -0.23 -0.10 0.02 -0.01 -0.01 0.15 0.33 -0.22 14 6 -0.08 -0.06 -0.03 0.01 0.00 0.00 0.00 0.02 -0.05 15 1 0.35 0.23 0.10 -0.02 -0.01 -0.01 0.15 -0.33 0.22 16 1 0.32 0.18 0.07 -0.01 -0.01 0.00 -0.15 0.10 0.42 34 35 36 A A A Frequencies -- 2667.1397 2675.5284 2688.3133 Red. masses -- 1.0804 1.0857 1.0935 Frc consts -- 4.5284 4.5792 4.6560 IR Inten -- 10.5779 7.1255 94.2641 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.04 -0.03 0.00 -0.04 -0.02 0.00 -0.02 2 6 0.03 0.00 -0.04 -0.03 0.00 0.04 0.02 0.00 -0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.37 -0.01 0.09 0.39 -0.01 0.09 0.23 -0.01 0.06 6 1 -0.37 -0.01 0.09 0.39 0.01 -0.09 -0.23 -0.01 0.06 7 1 0.02 0.03 -0.01 -0.03 -0.04 0.01 0.02 0.02 -0.01 8 1 -0.02 0.03 -0.01 -0.03 0.04 -0.01 -0.02 0.02 -0.01 9 1 -0.03 0.00 0.49 -0.03 0.00 0.46 -0.02 0.00 0.23 10 1 0.03 0.00 0.49 -0.03 0.00 -0.46 0.02 0.00 0.23 11 6 0.00 -0.01 0.03 0.00 0.01 -0.03 0.00 0.02 -0.05 12 1 -0.09 -0.05 -0.24 0.07 0.05 0.20 0.15 0.10 0.39 13 1 0.07 0.16 -0.10 -0.09 -0.21 0.14 -0.16 -0.35 0.23 14 6 0.00 -0.01 0.03 0.00 -0.01 0.03 0.00 0.02 -0.05 15 1 -0.07 0.16 -0.10 -0.09 0.21 -0.14 0.16 -0.35 0.23 16 1 0.09 -0.05 -0.24 0.07 -0.05 -0.20 -0.15 0.10 0.39 37 38 39 A A A Frequencies -- 2739.9557 2741.0030 2741.6125 Red. masses -- 1.0505 1.0492 1.0469 Frc consts -- 4.6464 4.6444 4.6362 IR Inten -- 24.6568 43.8234 35.2427 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.04 0.00 0.02 0.01 -0.01 -0.01 2 6 0.01 -0.01 0.00 -0.04 0.00 -0.02 -0.01 -0.01 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.11 0.01 -0.03 0.50 -0.01 0.16 -0.13 0.00 -0.04 6 1 -0.11 -0.01 0.03 0.51 0.02 -0.16 0.12 0.00 -0.04 7 1 -0.01 -0.01 0.00 0.01 0.02 -0.01 0.01 0.01 -0.01 8 1 -0.01 0.01 0.00 0.01 -0.02 0.01 -0.01 0.01 -0.01 9 1 0.00 0.00 0.04 0.00 0.00 -0.45 0.00 0.00 0.16 10 1 0.00 0.00 -0.04 0.00 0.00 0.45 0.00 0.00 0.15 11 6 0.03 0.03 0.01 0.00 0.01 0.01 -0.02 -0.03 -0.01 12 1 -0.15 -0.08 -0.45 -0.03 -0.02 -0.09 0.15 0.08 0.45 13 1 -0.16 -0.38 0.29 -0.02 -0.04 0.03 0.15 0.36 -0.27 14 6 0.03 -0.03 -0.01 0.00 -0.01 -0.01 0.02 -0.03 -0.01 15 1 -0.16 0.38 -0.29 -0.02 0.05 -0.04 -0.15 0.35 -0.27 16 1 -0.15 0.08 0.45 -0.03 0.02 0.09 -0.15 0.08 0.45 40 41 42 A A A Frequencies -- 2742.4811 2755.2097 2768.3262 Red. masses -- 1.0472 1.0695 1.0802 Frc consts -- 4.6405 4.7835 4.8772 IR Inten -- 14.2212 73.0371 55.4438 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.02 0.00 0.00 -0.01 0.01 0.00 0.00 2 6 0.03 0.00 0.02 0.00 0.00 0.01 -0.01 0.00 0.00 3 6 0.00 -0.01 0.00 -0.03 -0.04 0.02 -0.03 -0.04 0.02 4 6 0.00 -0.01 0.00 -0.03 0.04 -0.02 0.03 -0.04 0.02 5 1 0.50 -0.01 0.15 0.01 0.00 0.00 -0.07 0.00 -0.02 6 1 -0.49 -0.02 0.15 0.01 0.00 0.00 0.07 0.00 -0.02 7 1 0.03 0.04 -0.02 0.39 0.54 -0.22 0.39 0.54 -0.22 8 1 -0.03 0.04 -0.02 0.39 -0.54 0.22 -0.39 0.54 -0.22 9 1 0.00 0.00 -0.43 0.00 0.00 0.05 0.00 0.00 0.00 10 1 0.00 0.00 -0.43 0.00 0.00 -0.05 0.00 0.00 0.00 11 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.03 0.02 0.11 0.00 0.00 0.00 -0.01 0.00 -0.02 13 1 0.05 0.13 -0.10 0.00 -0.01 0.00 -0.01 -0.01 0.01 14 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.05 0.13 -0.10 0.00 0.01 0.00 0.01 -0.01 0.01 16 1 -0.03 0.02 0.11 0.00 0.00 0.00 0.01 0.00 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 391.58142 392.26221 699.44798 X -0.01092 0.99994 0.00000 Y 0.99994 0.01092 -0.00316 Z 0.00316 0.00003 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22119 0.22081 0.12383 Rotational constants (GHZ): 4.60885 4.60085 2.58024 1 imaginary frequencies ignored. Zero-point vibrational energy 355293.5 (Joules/Mol) 84.91718 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 244.78 527.93 649.88 730.55 979.29 (Kelvin) 1074.22 1117.67 1310.25 1313.64 1351.42 1420.66 1423.63 1509.03 1546.96 1608.12 1644.72 1665.87 1675.13 1688.18 1693.57 1785.08 1810.67 1831.09 1838.68 1843.30 1852.96 1871.20 1903.39 1927.95 1954.51 2570.03 3821.35 3837.41 3849.48 3867.88 3942.18 3943.69 3944.56 3945.81 3964.13 3983.00 Zero-point correction= 0.135324 (Hartree/Particle) Thermal correction to Energy= 0.140414 Thermal correction to Enthalpy= 0.141358 Thermal correction to Gibbs Free Energy= 0.106964 Sum of electronic and zero-point Energies= 0.133544 Sum of electronic and thermal Energies= 0.138633 Sum of electronic and thermal Enthalpies= 0.139577 Sum of electronic and thermal Free Energies= 0.105183 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.111 20.065 72.388 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.177 Vibrational 86.333 14.103 7.082 Vibration 1 0.625 1.879 2.434 Vibration 2 0.740 1.540 1.093 Vibration 3 0.810 1.357 0.791 Vibration 4 0.863 1.233 0.639 Q Log10(Q) Ln(Q) Total Bot 0.631274D-49 -49.199782 -113.286685 Total V=0 0.110883D+14 13.044866 30.036914 Vib (Bot) 0.184076D-61 -61.735003 -142.150098 Vib (Bot) 1 0.118448D+01 0.073527 0.169302 Vib (Bot) 2 0.497205D+00 -0.303465 -0.698753 Vib (Bot) 3 0.379135D+00 -0.421206 -0.969862 Vib (Bot) 4 0.321450D+00 -0.492887 -1.134915 Vib (V=0) 0.323329D+01 0.509645 1.173501 Vib (V=0) 1 0.178569D+01 0.251805 0.579802 Vib (V=0) 2 0.120513D+01 0.081035 0.186590 Vib (V=0) 3 0.112749D+01 0.052113 0.119994 Vib (V=0) 4 0.109442D+01 0.039182 0.090220 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.117334D+06 5.069423 11.672779 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017648 0.000095146 -0.000000262 2 6 0.000017188 -0.000095416 -0.000000985 3 6 0.000050547 -0.000061035 0.000013513 4 6 0.000050610 0.000060831 0.000012959 5 1 0.000002359 -0.000051359 -0.000024139 6 1 0.000002550 0.000051265 -0.000024308 7 1 -0.000024802 0.000017184 -0.000001882 8 1 -0.000024786 -0.000016975 -0.000001907 9 1 -0.000019051 0.000005060 0.000014204 10 1 -0.000019136 -0.000004872 0.000014373 11 6 -0.000037766 0.000025154 0.000007870 12 1 0.000002189 -0.000003560 -0.000015822 13 1 0.000009066 0.000004273 0.000006794 14 6 -0.000037978 -0.000024896 0.000008263 15 1 0.000008820 -0.000004386 0.000007034 16 1 0.000002542 0.000003587 -0.000015705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095416 RMS 0.000031022 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000067929 RMS 0.000016208 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 --- -0.00009 0.00257 0.00759 0.01584 0.01699 Eigenvalues --- 0.02802 0.03003 0.03091 0.03261 0.03348 Eigenvalues --- 0.03451 0.03783 0.04395 0.06535 0.06653 Eigenvalues --- 0.07174 0.07498 0.07620 0.08535 0.09236 Eigenvalues --- 0.10095 0.10405 0.10470 0.14232 0.15534 Eigenvalues --- 0.16529 0.24311 0.24744 0.25319 0.25329 Eigenvalues --- 0.25404 0.25425 0.26118 0.27132 0.27487 Eigenvalues --- 0.27925 0.33252 0.34589 0.35932 0.37468 Eigenvalues --- 0.43486 0.71418 Eigenvalue 1 is -9.46D-05 should be greater than 0.000000 Eigenvector: D40 D43 D39 D37 D38 1 -0.24197 -0.23750 -0.23750 -0.23505 -0.23504 D42 D36 D41 D35 D30 1 -0.23303 -0.23057 -0.23056 -0.22811 0.16998 Angle between quadratic step and forces= 80.21 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00036384 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83523 -0.00004 0.00000 -0.00007 -0.00007 2.83517 R2 2.08996 0.00006 0.00000 0.00024 0.00024 2.09020 R3 2.09925 0.00002 0.00000 0.00005 0.00005 2.09931 R4 2.91023 -0.00003 0.00000 -0.00014 -0.00014 2.91008 R5 2.83523 -0.00004 0.00000 -0.00007 -0.00007 2.83516 R6 2.08996 0.00006 0.00000 0.00024 0.00024 2.09021 R7 2.09926 0.00002 0.00000 0.00006 0.00006 2.09933 R8 2.91025 -0.00003 0.00000 -0.00012 -0.00012 2.91013 R9 2.52780 -0.00007 0.00000 -0.00009 -0.00009 2.52771 R10 2.04905 0.00003 0.00000 0.00012 0.00012 2.04917 R11 2.04904 0.00003 0.00000 0.00011 0.00011 2.04916 R12 2.09309 0.00002 0.00000 0.00008 0.00008 2.09317 R13 2.08955 0.00001 0.00000 0.00005 0.00005 2.08960 R14 2.91161 -0.00005 0.00000 -0.00011 -0.00011 2.91150 R15 2.08956 0.00001 0.00000 0.00005 0.00005 2.08961 R16 2.09309 0.00002 0.00000 0.00007 0.00007 2.09316 A1 1.93877 0.00000 0.00000 -0.00003 -0.00003 1.93875 A2 1.89653 -0.00001 0.00000 -0.00012 -0.00012 1.89641 A3 1.95117 0.00001 0.00000 -0.00004 -0.00004 1.95113 A4 1.85025 0.00000 0.00000 0.00005 0.00005 1.85030 A5 1.91288 -0.00001 0.00000 -0.00007 -0.00007 1.91280 A6 1.91132 0.00001 0.00000 0.00021 0.00021 1.91153 A7 1.93874 0.00000 0.00000 -0.00006 -0.00006 1.93868 A8 1.89646 -0.00001 0.00000 -0.00019 -0.00019 1.89627 A9 1.95135 0.00001 0.00000 0.00014 0.00014 1.95149 A10 1.85023 0.00000 0.00000 0.00004 0.00004 1.85027 A11 1.91284 -0.00001 0.00000 -0.00011 -0.00011 1.91274 A12 1.91128 0.00001 0.00000 0.00017 0.00017 1.91145 A13 2.09105 0.00000 0.00000 -0.00002 -0.00002 2.09102 A14 2.04004 0.00000 0.00000 -0.00001 -0.00001 2.04003 A15 2.15209 0.00000 0.00000 0.00003 0.00003 2.15212 A16 2.09100 0.00000 0.00000 -0.00007 -0.00007 2.09094 A17 2.04007 0.00000 0.00000 0.00002 0.00002 2.04009 A18 2.15210 0.00000 0.00000 0.00005 0.00005 2.15215 A19 1.89399 0.00000 0.00000 0.00000 0.00000 1.89398 A20 1.90173 0.00001 0.00000 0.00009 0.00009 1.90182 A21 2.00236 -0.00001 0.00000 -0.00006 -0.00006 2.00230 A22 1.84891 0.00000 0.00000 0.00000 0.00000 1.84891 A23 1.89690 0.00001 0.00000 0.00003 0.00003 1.89692 A24 1.91369 -0.00001 0.00000 -0.00005 -0.00005 1.91364 A25 2.00243 -0.00001 0.00000 0.00001 0.00001 2.00244 A26 1.90168 0.00001 0.00000 0.00004 0.00004 1.90173 A27 1.89400 0.00000 0.00000 0.00001 0.00001 1.89402 A28 1.91368 -0.00001 0.00000 -0.00005 -0.00005 1.91363 A29 1.89687 0.00000 0.00000 0.00000 0.00000 1.89687 A30 1.84890 0.00000 0.00000 -0.00001 -0.00001 1.84889 D1 -2.86816 0.00000 0.00000 0.00000 0.00000 -2.86817 D2 0.27700 0.00000 0.00000 0.00022 0.00022 0.27723 D3 1.38612 0.00000 0.00000 0.00002 0.00002 1.38614 D4 -1.75190 0.00001 0.00000 0.00025 0.00025 -1.75165 D5 -0.72534 -0.00001 0.00000 -0.00014 -0.00014 -0.72548 D6 2.41983 0.00000 0.00000 0.00008 0.00008 2.41991 D7 -1.43803 0.00000 0.00000 0.00065 0.00065 -1.43738 D8 2.83958 0.00000 0.00000 0.00060 0.00060 2.84017 D9 0.68688 0.00001 0.00000 0.00064 0.00064 0.68752 D10 0.71947 0.00000 0.00000 0.00054 0.00054 0.72001 D11 -1.28611 -0.00001 0.00000 0.00048 0.00048 -1.28562 D12 2.84438 0.00000 0.00000 0.00052 0.00052 2.84491 D13 2.74231 0.00001 0.00000 0.00068 0.00068 2.74299 D14 0.73672 0.00000 0.00000 0.00063 0.00063 0.73735 D15 -1.41597 0.00001 0.00000 0.00067 0.00067 -1.41530 D16 2.86801 0.00000 0.00000 -0.00016 -0.00016 2.86785 D17 -0.27726 0.00000 0.00000 -0.00048 -0.00048 -0.27773 D18 -1.38636 0.00000 0.00000 -0.00026 -0.00026 -1.38662 D19 1.75156 -0.00001 0.00000 -0.00058 -0.00058 1.75098 D20 0.72512 0.00001 0.00000 -0.00008 -0.00008 0.72504 D21 -2.42015 0.00000 0.00000 -0.00040 -0.00040 -2.42055 D22 -0.68568 -0.00001 0.00000 0.00056 0.00056 -0.68512 D23 -2.83837 0.00000 0.00000 0.00059 0.00059 -2.83778 D24 1.43926 0.00000 0.00000 0.00057 0.00057 1.43984 D25 -2.84324 0.00000 0.00000 0.00061 0.00061 -2.84263 D26 1.28725 0.00001 0.00000 0.00064 0.00064 1.28789 D27 -0.71830 0.00000 0.00000 0.00062 0.00062 -0.71768 D28 1.41718 -0.00001 0.00000 0.00053 0.00053 1.41770 D29 -0.73552 0.00000 0.00000 0.00056 0.00056 -0.73496 D30 -2.74107 -0.00001 0.00000 0.00054 0.00054 -2.74053 D31 -0.00011 0.00000 0.00000 -0.00011 -0.00011 -0.00022 D32 3.13767 -0.00001 0.00000 -0.00035 -0.00035 3.13732 D33 -3.13778 0.00001 0.00000 0.00024 0.00024 -3.13755 D34 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D35 -0.00083 0.00000 0.00000 -0.00082 -0.00082 -0.00165 D36 2.14544 0.00000 0.00000 -0.00080 -0.00080 2.14463 D37 -2.12420 0.00000 0.00000 -0.00084 -0.00084 -2.12505 D38 2.12250 0.00000 0.00000 -0.00085 -0.00085 2.12165 D39 -2.01443 0.00000 0.00000 -0.00083 -0.00083 -2.01526 D40 -0.00088 0.00000 0.00000 -0.00087 -0.00087 -0.00175 D41 -2.14711 0.00000 0.00000 -0.00085 -0.00085 -2.14797 D42 -0.00085 0.00000 0.00000 -0.00084 -0.00084 -0.00169 D43 2.01270 0.00000 0.00000 -0.00088 -0.00088 2.01182 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001352 0.001800 YES RMS Displacement 0.000364 0.001200 YES Predicted change in Energy=-5.040723D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.5003 -DE/DX = 0.0 ! ! R2 R(1,5) 1.106 -DE/DX = 0.0001 ! ! R3 R(1,9) 1.1109 -DE/DX = 0.0 ! ! R4 R(1,11) 1.54 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5003 -DE/DX = 0.0 ! ! R6 R(2,6) 1.106 -DE/DX = 0.0001 ! ! R7 R(2,10) 1.1109 -DE/DX = 0.0 ! ! R8 R(2,14) 1.54 -DE/DX = 0.0 ! ! R9 R(3,4) 1.3377 -DE/DX = -0.0001 ! ! R10 R(3,7) 1.0843 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0843 -DE/DX = 0.0 ! ! R12 R(11,12) 1.1076 -DE/DX = 0.0 ! ! R13 R(11,13) 1.1057 -DE/DX = 0.0 ! ! R14 R(11,14) 1.5408 -DE/DX = -0.0001 ! ! R15 R(14,15) 1.1057 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1076 -DE/DX = 0.0 ! ! A1 A(4,1,5) 111.0835 -DE/DX = 0.0 ! ! A2 A(4,1,9) 108.6633 -DE/DX = 0.0 ! ! A3 A(4,1,11) 111.7937 -DE/DX = 0.0 ! ! A4 A(5,1,9) 106.0114 -DE/DX = 0.0 ! ! A5 A(5,1,11) 109.5997 -DE/DX = 0.0 ! ! A6 A(9,1,11) 109.5104 -DE/DX = 0.0 ! ! A7 A(3,2,6) 111.0817 -DE/DX = 0.0 ! ! A8 A(3,2,10) 108.6593 -DE/DX = 0.0 ! ! A9 A(3,2,14) 111.8039 -DE/DX = 0.0 ! ! A10 A(6,2,10) 106.0104 -DE/DX = 0.0 ! ! A11 A(6,2,14) 109.5979 -DE/DX = 0.0 ! ! A12 A(10,2,14) 109.5081 -DE/DX = 0.0 ! ! A13 A(2,3,4) 119.8081 -DE/DX = 0.0 ! ! A14 A(2,3,7) 116.8859 -DE/DX = 0.0 ! ! A15 A(4,3,7) 123.3056 -DE/DX = 0.0 ! ! A16 A(1,4,3) 119.8056 -DE/DX = 0.0 ! ! A17 A(1,4,8) 116.8876 -DE/DX = 0.0 ! ! A18 A(3,4,8) 123.3065 -DE/DX = 0.0 ! ! A19 A(1,11,12) 108.5175 -DE/DX = 0.0 ! ! A20 A(1,11,13) 108.9613 -DE/DX = 0.0 ! ! A21 A(1,11,14) 114.7269 -DE/DX = 0.0 ! ! A22 A(12,11,13) 105.9346 -DE/DX = 0.0 ! ! A23 A(12,11,14) 108.6842 -DE/DX = 0.0 ! ! A24 A(13,11,14) 109.6463 -DE/DX = 0.0 ! ! A25 A(2,14,11) 114.7309 -DE/DX = 0.0 ! ! A26 A(2,14,15) 108.9585 -DE/DX = 0.0 ! ! A27 A(2,14,16) 108.5185 -DE/DX = 0.0 ! ! A28 A(11,14,15) 109.6459 -DE/DX = 0.0 ! ! A29 A(11,14,16) 108.6828 -DE/DX = 0.0 ! ! A30 A(15,14,16) 105.9339 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) -164.3337 -DE/DX = 0.0 ! ! D2 D(5,1,4,8) 15.8711 -DE/DX = 0.0 ! ! D3 D(9,1,4,3) 79.4189 -DE/DX = 0.0 ! ! D4 D(9,1,4,8) -100.3763 -DE/DX = 0.0 ! ! D5 D(11,1,4,3) -41.5588 -DE/DX = 0.0 ! ! D6 D(11,1,4,8) 138.646 -DE/DX = 0.0 ! ! D7 D(4,1,11,12) -82.3929 -DE/DX = 0.0 ! ! D8 D(4,1,11,13) 162.6957 -DE/DX = 0.0 ! ! D9 D(4,1,11,14) 39.3555 -DE/DX = 0.0 ! ! D10 D(5,1,11,12) 41.2229 -DE/DX = 0.0 ! ! D11 D(5,1,11,13) -73.6885 -DE/DX = 0.0 ! ! D12 D(5,1,11,14) 162.9712 -DE/DX = 0.0 ! ! D13 D(9,1,11,12) 157.1225 -DE/DX = 0.0 ! ! D14 D(9,1,11,13) 42.2111 -DE/DX = 0.0 ! ! D15 D(9,1,11,14) -81.1291 -DE/DX = 0.0 ! ! D16 D(6,2,3,4) 164.3248 -DE/DX = 0.0 ! ! D17 D(6,2,3,7) -15.8856 -DE/DX = 0.0 ! ! D18 D(10,2,3,4) -79.4325 -DE/DX = 0.0 ! ! D19 D(10,2,3,7) 100.3571 -DE/DX = 0.0 ! ! D20 D(14,2,3,4) 41.5462 -DE/DX = 0.0 ! ! D21 D(14,2,3,7) -138.6643 -DE/DX = 0.0 ! ! D22 D(3,2,14,11) -39.2863 -DE/DX = 0.0 ! ! D23 D(3,2,14,15) -162.6267 -DE/DX = 0.0 ! ! D24 D(3,2,14,16) 82.4636 -DE/DX = 0.0 ! ! D25 D(6,2,14,11) -162.9056 -DE/DX = 0.0 ! ! D26 D(6,2,14,15) 73.754 -DE/DX = 0.0 ! ! D27 D(6,2,14,16) -41.1556 -DE/DX = 0.0 ! ! D28 D(10,2,14,11) 81.1983 -DE/DX = 0.0 ! ! D29 D(10,2,14,15) -42.1421 -DE/DX = 0.0 ! ! D30 D(10,2,14,16) -157.0517 -DE/DX = 0.0 ! ! D31 D(2,3,4,1) -0.0064 -DE/DX = 0.0 ! ! D32 D(2,3,4,8) 179.7751 -DE/DX = 0.0 ! ! D33 D(7,3,4,1) -179.7818 -DE/DX = 0.0 ! ! D34 D(7,3,4,8) -0.0004 -DE/DX = 0.0 ! ! D35 D(1,11,14,2) -0.0475 -DE/DX = 0.0 ! ! D36 D(1,11,14,15) 122.9244 -DE/DX = 0.0 ! ! D37 D(1,11,14,16) -121.7079 -DE/DX = 0.0 ! ! D38 D(12,11,14,2) 121.61 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -115.4181 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -0.0504 -DE/DX = 0.0 ! ! D41 D(13,11,14,2) -123.0204 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) -0.0486 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) 115.3191 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-277|Freq|RPM6|ZDO|C6H10|LO915|19-Mar-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ex1_I RC_initial||0,1|C,-0.0924604575,-1.4144002378,0.3177279887|C,-0.086510 4661,1.4148215111,0.3176317056|C,-1.2600481884,0.6714694156,-0.2491649 323|C,-1.2629057424,-0.6661832867,-0.2490648499|H,-0.1072503332,-2.474 2991933,0.0022295719|H,-0.0967217001,2.4746796239,0.001804026|H,-2.076 1133638,1.2685841417,-0.6405982934|H,-2.0815071873,-1.2598768536,-0.64 03986323|H,-0.178668866,-1.4231350983,1.4252196731|H,-0.1729991271,1.4 242817303,1.4251006943|C,1.2473289707,-0.7730304508,-0.0888298172|H,1. 5137043276,-1.128081194,-1.1036206889|H,2.0428330526,-1.1467979849,0.5 820968454|C,1.250734535,0.7677253814,-0.0882728129|H,2.0473168723,1.13 74824356,0.5836009028|H,1.5195726735,1.1222990601,-1.1025783809||Versi on=EM64W-G09RevD.01|State=1-A|HF=-0.0017802|RMSD=3.582e-010|RMSF=3.102 e-005|ZeroPoint=0.1353241|Thermal=0.1404135|Dipole=0.1779391,-0.000309 9,0.097899|DipoleDeriv=-0.1778762,-0.0017818,-0.0317623,0.0093342,-0.3 291412,-0.0023359,-0.0195681,0.0681513,-0.3082094,-0.177917,0.0011196, -0.0317203,-0.0100118,-0.3291538,0.0024315,-0.0198407,-0.0681162,-0.30 82108,-0.1402039,0.2384241,0.0536151,0.1674179,-0.1386996,0.0735636,0. 0370112,0.09978,-0.1510557,-0.1419273,-0.2383806,0.053317,-0.1673901,- 0.1370673,-0.0737818,0.0366217,-0.0998862,-0.1510649,0.081571,-0.01641 28,0.0004462,0.0026735,0.1716026,0.0106652,0.001039,0.0003665,0.133880 1,0.0816304,0.0167897,0.0004033,-0.0022842,0.1715392,-0.0106763,0.0010 314,-0.0003813,0.1338881,0.1508198,-0.1190483,0.0036453,-0.0601446,0.1 372912,-0.0209295,-0.002202,-0.0417556,0.1512737,0.1515867,0.1189936,0 .00372,0.0600851,0.1365418,0.0209127,-0.0020326,0.0417645,0.1512703,0. 0979198,0.0241553,-0.0125054,0.0046083,0.1237985,0.0040942,-0.0047164, -0.030095,0.1672924,0.0977947,-0.0240721,-0.0125558,-0.0044897,0.12392 51,-0.0040282,-0.0046028,0.0301156,0.1672779,-0.2401241,0.1125505,-0.0 289624,0.0977219,-0.1548056,-0.0216601,-0.0179399,-0.0167948,-0.261114 9,0.1138025,-0.0217317,0.0045881,-0.0176097,0.0945382,0.0145898,-0.012 7918,0.0213318,0.1418672,0.1148577,-0.0181163,0.0110455,-0.0286474,0.0 946849,-0.0054043,0.0193085,-0.0080446,0.1260842,-0.2409698,-0.1121621 ,-0.0288615,-0.0973346,-0.1539539,0.0218509,-0.0177896,0.0168976,-0.26 11278,0.1150336,0.0180171,0.0110826,0.0285593,0.094471,0.0053244,0.019 3548,0.0079494,0.1260959,0.1139751,0.0216557,0.0044963,0.0175119,0.094 3926,-0.0146163,-0.0128908,-0.021283,0.141836|Polar=38.0187398,0.04178 15,57.6681378,3.1652031,-0.0079828,29.8232386|HyperPolar=-15.5589889,- 0.0875841,-28.1039011,0.1639801,-7.4365513,-0.0328915,-20.0233354,4.57 21765,-0.0046646,9.27862|PG=C01 [X(C6H10)]|NImag=1||0.47757073,-0.0232 7023,0.46773247,0.01285513,-0.01792053,0.40716577,-0.00214515,0.000487 05,0.00113636,0.47779799,-0.00049871,-0.00498590,-0.00063058,0.0232360 1,0.46751729,0.00113765,0.00062678,-0.00252181,0.01294961,0.01784222,0 .40713319,-0.00438656,0.02925732,-0.00593007,-0.16764588,-0.07351550,- 0.05098881,0.43845354,0.02636544,-0.03733513,0.01374065,-0.06272367,-0 .10041199,-0.02869003,0.00589599,0.87836439,-0.00465598,0.01441058,0.0 0377493,-0.05273649,-0.03550032,-0.08535823,0.13636531,0.00446811,0.21 385453,-0.16707546,0.07379849,-0.05087675,-0.00462117,-0.02939538,-0.0 0598490,-0.06285854,-0.00884703,-0.00288946,0.43844209,0.06299700,-0.1 0097901,0.02890090,-0.02650065,-0.03710200,-0.01371178,0.00656988,-0.5 9548128,0.00432730,-0.00399941,0.87839215,-0.05258721,0.03571742,-0.08 535954,-0.00471368,-0.01438623,0.00377857,-0.00290918,-0.00423536,-0.0 5849104,0.13633413,-0.00513079,0.21384000,-0.03481179,-0.00259703,-0.0 0060401,-0.00011137,0.00010639,0.00005948,-0.00182773,0.00131647,-0.00 124496,-0.00583778,0.02493385,0.00218603,0.05089375,-0.00193847,-0.195 64219,-0.04941191,-0.00002742,0.00023642,-0.00002399,0.00105672,-0.000 34441,0.00039272,0.01432040,-0.02646560,0.00010890,0.00267498,0.248798 48,-0.00053276,-0.05243027,-0.04927856,0.00000950,-0.00006172,0.000056 93,-0.00114302,0.00031691,-0.00036788,-0.00303848,0.00960834,0.0046922 2,0.00136765,0.05772338,0.05437756,-0.00011194,-0.00010486,0.00005947, -0.03479330,0.00190035,-0.00039170,-0.00600611,-0.02501805,0.00219075, -0.00183717,-0.00131041,-0.00124627,-0.00003729,-0.00001795,0.00000793 ,0.05087725,0.00002890,0.00023670,0.00002396,0.00124311,-0.19562636,0. 04945968,-0.01441017,-0.02630198,-0.00011157,-0.00105066,-0.00033439,- 0.00038755,0.00001804,-0.00001836,-0.00001424,-0.00181885,0.24877886,0 .00000973,0.00006150,0.00005708,-0.00030760,0.05247774,-0.04930949,-0. 00307746,-0.00959187,0.00469572,-0.00114444,-0.00031223,-0.00036817,0. 00000797,0.00001420,0.00001955,0.00112105,-0.05779112,0.05441237,0.001 97015,-0.00040975,-0.00271957,-0.02736973,0.00380031,-0.01665511,-0.14 095980,0.07817424,-0.04795672,-0.00151043,0.01201287,-0.00338958,0.000 18070,0.00000385,0.00006652,-0.00030261,-0.00014953,-0.00015337,0.1701 3091,-0.00022571,-0.00275468,-0.00022229,-0.00769354,0.00539091,-0.003 56091,0.07729722,-0.09019713,0.03704845,0.02510129,-0.03364133,0.01213 083,0.00041714,-0.00025043,0.00024692,-0.00088007,0.00043576,-0.000352 92,-0.09219527,0.12230540,-0.00333093,0.00014941,0.00684262,-0.0172048 7,0.00255263,-0.00038925,-0.04800234,0.03768802,-0.06425519,-0.0032366 8,0.00527746,0.00403242,-0.00034716,0.00029012,-0.00016986,-0.00010742 ,-0.00012937,0.00041719,0.07082052,-0.04459729,0.05627243,-0.02735328, -0.00366399,-0.01663821,0.00197290,0.00038956,-0.00271815,-0.00166935, -0.01214932,-0.00343939,-0.14162228,-0.07796385,-0.04810217,-0.0002979 3,0.00015263,-0.00015196,0.00017893,-0.00000560,0.00006556,0.00033206, -0.00003287,0.00132139,0.17091762,0.00782988,0.00537401,0.00363080,0.0 0020505,-0.00275707,0.00023546,-0.02523784,-0.03348486,-0.01211086,-0. 07708676,-0.08954809,-0.03683919,0.00088307,0.00043147,0.00035359,-0.0 0041890,-0.00024873,-0.00024725,0.00002868,-0.00069309,0.00002118,0.09 200053,0.12153464,-0.01721416,-0.00248066,-0.00038671,-0.00333247,-0.0 0013392,0.00684248,-0.00325473,-0.00525806,0.00403512,-0.04815063,-0.0 3747823,-0.06424349,-0.00010693,0.00012974,0.00041703,-0.00034848,-0.0 0028882,-0.00016995,0.00132133,-0.00002694,-0.00186944,0.07099350,0.04 428526,0.05625608,-0.03189289,0.00003843,0.01043907,0.00047661,-0.0000 4803,-0.00046971,-0.00072762,0.00036958,-0.00060609,-0.00428314,0.0060 8269,-0.02340775,0.00369279,0.00034581,0.00059534,0.00001282,-0.000011 48,0.00000258,-0.00035424,-0.00001217,0.00091239,-0.00105742,0.0004332 1,-0.00001515,0.04940158,0.00007470,-0.03373523,-0.00049466,0.00019780 ,0.00012885,0.00030729,0.00077216,-0.00133241,0.00058489,0.00564832,0. 00015560,0.01676178,0.00113483,-0.00465672,-0.02208832,0.00001861,-0.0 0002402,-0.00002077,0.00019380,0.00001610,-0.00052451,0.00065589,-0.00 024463,0.00007583,-0.00031269,0.03880605,0.01433799,-0.00048606,-0.207 69753,0.00016733,0.00012751,-0.00036933,0.00003953,-0.00026743,-0.0000 4994,-0.01457847,0.01043091,-0.02369111,0.00090132,-0.00836699,-0.0141 4897,0.00001812,0.00004403,0.00001492,-0.00035116,-0.00000716,0.000430 84,-0.00055290,0.00009546,-0.00025875,-0.01526155,-0.00790419,0.261149 34,0.00047605,0.00004639,-0.00047111,-0.03189696,-0.00004280,0.0104899 1,-0.00432400,-0.00606911,-0.02347229,-0.00073299,-0.00037263,-0.00060 861,0.00001273,0.00001134,0.00000262,0.00368573,-0.00038339,0.00069449 ,-0.00106146,-0.00042939,-0.00001540,-0.00035486,0.00001386,0.00091468 ,-0.00003668,0.00002711,-0.00003956,0.04941676,-0.00019940,0.00012989, -0.00030543,-0.00007726,-0.03373384,0.00039338,-0.00563073,0.00019686, -0.01667188,-0.00077444,-0.00132745,-0.00058193,-0.00001873,-0.0000239 8,0.00002075,-0.00117554,-0.00464053,0.02208265,-0.00065229,-0.0002398 2,-0.00007573,-0.00019239,0.00001691,0.00052092,-0.00002805,-0.0002768 9,0.00005611,0.00026036,0.03880470,0.00016698,-0.00012796,-0.00036915, 0.01439081,0.00036880,-0.20768860,-0.01461872,-0.01037919,-0.02369450, 0.00004066,0.00026786,-0.00005006,0.00001793,-0.00004408,0.00001493,0. 00094193,0.00835991,-0.01415828,-0.00055334,-0.00009300,-0.00025869,-0 .00035115,0.00000868,0.00043100,-0.00003979,-0.00005594,0.00006481,-0. 01528552,0.00803950,0.26113237,-0.15497814,-0.04837173,0.03465537,-0.0 0236966,0.02461598,0.00195143,-0.00347684,0.00100904,-0.00100698,-0.04 218127,0.00009119,-0.00169302,-0.00901445,-0.01471577,0.00161011,-0.00 228812,0.00099455,0.00076624,0.00036918,-0.00017950,-0.00013618,-0.001 18957,0.00105524,-0.00036526,-0.01224692,-0.00709274,0.01428431,-0.000 18360,0.00022939,-0.00011170,0.45224237,-0.04326315,-0.07999207,0.0153 5662,0.01582157,-0.02296337,-0.00377451,0.00199958,-0.00232878,-0.0003 1882,0.00480651,0.00913465,-0.00380699,-0.02593195,-0.02145109,0.00497 454,0.00112887,-0.00034584,-0.00049994,-0.00038008,0.00011686,0.000444 68,0.00055487,-0.00060713,0.00115790,-0.00614603,0.00086539,0.00600142 ,-0.00034423,-0.00000056,-0.00006200,0.00976223,0.46024357,0.03239369, 0.01423368,-0.06564163,0.00108261,-0.00753436,0.00258118,-0.00065455,0 .00028254,0.00100996,-0.00669056,-0.00220269,0.00509212,-0.00310447,-0 .00135906,0.00415920,0.00068529,-0.00025224,-0.00010334,0.00018059,-0. 00004718,-0.00044468,-0.00059487,0.00054221,-0.00083767,0.02599294,0.0 1290455,-0.01562671,0.00012778,-0.00005385,-0.00014585,-0.00712295,-0. 00866611,0.41811451,-0.01779880,-0.00037216,0.02788809,-0.00027950,0.0 0004786,-0.00014080,0.00011846,0.00018268,0.00004583,-0.00024029,-0.00 024717,0.00034495,0.00012983,-0.00025822,0.00057425,0.00000173,0.00003 794,0.00001739,-0.00004997,0.00001759,0.00000385,-0.00000513,-0.000051 46,0.00004904,-0.00229884,-0.00125303,0.00089088,0.00002659,-0.0000077 1,0.00001805,-0.04331419,0.01392347,0.03588275,0.05655102,-0.00511390, 0.00373927,0.00695652,-0.00025633,-0.00163168,0.00001132,-0.00008944,0 .00017395,0.00009725,0.00030834,-0.00028306,0.00010818,-0.00077364,0.0 0003914,0.00076582,0.00021506,-0.00012013,-0.00006204,0.00003526,-0.00 002167,-0.00002188,0.00004104,0.00003375,-0.00001828,-0.00100990,-0.00 022361,0.00038337,-0.00000362,0.00000980,0.00000101,0.01416362,-0.0496 0179,-0.05123510,-0.01319108,0.07276084,0.01620427,0.00178245,-0.01374 878,-0.00006978,0.00020991,0.00001309,-0.00009561,0.00001793,-0.000083 11,0.00009466,-0.00014139,-0.00006862,0.00024080,0.00044678,0.00026922 ,-0.00003852,-0.00004061,0.00005366,0.00001618,-0.00001282,0.00004028, -0.00003092,0.00007067,0.00005093,0.00089732,0.00030963,-0.00030077,0. 00000712,-0.00000011,-0.00004895,0.03782565,-0.05251588,-0.18502734,-0 .05380269,0.06470237,0.22459717,-0.03647220,-0.00021411,-0.01176176,-0 .00016589,-0.00014031,0.00015262,0.00010807,-0.00005485,0.00007903,-0. 00238108,-0.00116395,0.00067465,-0.00070057,-0.00054814,-0.00014115,0. 00002686,0.00003404,-0.00001403,0.00006083,-0.00000988,-0.00011695,-0. 00023342,0.00017489,-0.00023970,-0.00053579,0.00022036,0.00020758,0.00 000471,0.00006431,0.00003003,-0.12385804,0.04303633,-0.07732970,0.0030 5202,-0.00011838,-0.00305766,0.16160974,-0.00727753,0.00431110,-0.0032 0712,-0.00016008,-0.00166909,0.00016757,-0.00009685,0.00009017,0.00004 432,-0.00102375,-0.00046955,0.00036002,-0.00056360,-0.00005825,-0.0000 6314,0.00026240,-0.00013984,-0.00008857,0.00004727,-0.00002903,-0.0000 4835,-0.00008252,0.00012875,-0.00011107,-0.00004872,0.00053055,-0.0001 4490,0.00000113,-0.00001750,0.00002373,0.04229731,-0.05248918,0.035530 04,-0.00223433,0.00451296,-0.00287225,-0.05046556,0.07406272,0.0000073 5,-0.00106393,0.00481662,0.00016603,-0.00020522,-0.00025233,0.00004929 ,-0.00006326,-0.00000389,0.00082266,0.00039779,-0.00008539,-0.00006217 ,-0.00016758,0.00000461,0.00003883,0.00002275,0.00000387,-0.00005392,0 .00002081,0.00003128,0.00005655,-0.00008441,0.00010640,0.00080438,0.00 002571,0.00058854,0.00002092,-0.00006438,0.00008933,-0.07986817,0.0368 3752,-0.10224636,-0.01506091,0.00422283,-0.02275767,0.09617759,-0.0471 9884,0.11795878,-0.00254726,-0.02470303,0.00195531,-0.15460806,0.04868 842,0.03453478,-0.04218661,0.00012890,-0.00168780,-0.00348737,-0.00100 267,-0.00100638,-0.00229736,-0.00098648,0.00076955,-0.00884439,0.01466 387,0.00158148,-0.00119660,-0.00105285,-0.00036949,0.00037118,0.000178 41,-0.00013790,-0.00018154,-0.00022816,-0.00011147,-0.01220603,0.00715 644,0.01425838,-0.05934448,-0.00179090,0.00054699,0.00333971,0.0057887 2,0.00185236,-0.00133968,0.01904080,-0.00319627,0.45213174,-0.01591173 ,-0.02279592,0.00376341,0.04358460,-0.08038573,-0.01548296,-0.00459229 ,0.00915523,0.00381249,-0.00199216,-0.00231458,0.00032284,-0.00112102, -0.00033680,0.00049692,0.02587913,-0.02162307,-0.00496540,-0.00055278, -0.00060073,-0.00115664,0.00037887,0.00011439,-0.00044420,0.00034486,- 0.00000143,0.00006298,0.00621288,0.00080380,-0.00606432,0.00122014,-0. 18773747,-0.00025292,0.00352267,-0.02673680,-0.01215607,0.00940642,-0. 02626485,0.00738752,-0.00972618,0.46033227,0.00111349,0.00753539,0.002 58657,0.03228516,-0.01434697,-0.06560824,-0.00669403,0.00223083,0.0050 8699,-0.00065637,-0.00027892,0.00100901,0.00068843,0.00025017,-0.00010 377,-0.00310874,0.00138459,0.00416018,-0.00059783,-0.00054025,-0.00083 742,0.00018072,0.00004635,-0.00044472,0.00012767,0.00005390,-0.0001457 5,0.02593617,-0.01301750,-0.01560844,0.00054589,0.00014523,-0.05781924 ,0.00335986,-0.02532038,-0.00399192,-0.00478420,0.01715694,0.00092065, -0.00708237,0.00872614,0.41811881,-0.00016471,0.00013369,0.00015236,-0 .03642987,0.00040484,-0.01178006,-0.00237148,0.00117203,0.00067154,0.0 0010883,0.00005503,0.00007873,0.00002563,-0.00003469,-0.00001361,-0.00 069631,0.00055115,-0.00014064,-0.00023389,-0.00017341,-0.00023917,0.00 006060,0.00000947,-0.00011666,0.00000429,-0.00006465,0.00002991,-0.000 53739,-0.00021545,0.00020724,-0.00145974,-0.00950572,-0.00487011,0.000 04157,-0.00024081,-0.00003587,0.00078259,0.00044863,0.00015840,-0.1240 9947,-0.04263338,-0.07753687,0.16189134,0.00015330,-0.00166591,-0.0001 6870,0.00745670,0.00427429,0.00326408,0.00103143,-0.00047908,-0.000361 95,0.00009614,0.00008918,-0.00004466,-0.00026245,-0.00013832,0.0000885 1,0.00056570,-0.00006364,0.00006386,0.00008408,0.00012913,0.00011195,- 0.00004759,-0.00002883,0.00004872,-0.00000118,-0.00001729,-0.00002384, 0.00005418,0.00053211,0.00014370,-0.01913221,-0.02612222,-0.01717343,0 .00013644,-0.00186679,-0.00024823,-0.00045364,-0.00063497,-0.00020774, -0.04189307,-0.05206022,-0.03518476,0.04996302,0.07354903,0.00016624,0 .00020308,-0.00025267,-0.00001722,0.00106299,0.00480961,0.00081972,-0. 00040043,-0.00008466,0.00004984,0.00006306,-0.00000391,0.00003857,-0.0 0002304,0.00000393,-0.00006144,0.00016785,0.00000394,0.00005681,0.0000 8416,0.00010624,-0.00005399,-0.00002057,0.00003121,0.00002137,0.000064 40,0.00008939,0.00080430,-0.00002961,0.00059004,-0.00324373,-0.0074027 2,0.00089748,-0.00006132,-0.00014123,-0.00007389,0.00015888,0.00020452 ,0.00089938,-0.08008002,-0.03648074,-0.10243228,0.09645776,0.04678511, 0.11819048,-0.00027880,-0.00005400,-0.00014042,-0.01781101,0.00045054, 0.02785301,-0.00023925,0.00024839,0.00034389,0.00011835,-0.00018252,0. 00004556,0.00000060,-0.00003850,0.00001759,0.00013367,0.00025801,0.000 57115,-0.00000510,0.00005153,0.00004871,-0.00005003,-0.00001741,0.0000 0378,0.00002672,0.00000761,0.00001805,-0.00228885,0.00126157,0.0008881 5,0.00329359,-0.00367132,0.00347478,0.00072596,0.00024494,-0.00000730, 0.00004182,-0.00014478,-0.00006049,-0.04350365,-0.01402009,0.03622322, 0.00307799,0.00224934,-0.01505570,0.05675818,0.00025014,-0.00163708,-0 .00001163,0.00520653,0.00371959,-0.00706362,-0.00030745,-0.00028375,-0 .00011059,0.00009007,0.00017460,-0.00009736,-0.00021639,-0.00011937,0. 00006220,0.00077455,0.00003559,-0.00076801,-0.00004075,0.00003376,0.00 001824,-0.00003517,-0.00002147,0.00002190,0.00000370,0.00000986,-0.000 00122,0.00101792,-0.00023336,-0.00038670,-0.00594667,-0.02672120,0.025 28403,-0.00025363,-0.00078418,0.00044775,0.00023228,-0.00186398,0.0001 4034,-0.01426231,-0.04954833,0.05115913,0.00013047,0.00450354,-0.00413 672,0.01335683,0.07273576,-0.00007119,-0.00021081,0.00001349,0.0161950 0,-0.00184253,-0.01371707,0.00009436,0.00014058,-0.00006878,-0.0000955 4,-0.00001753,-0.00008301,-0.00003845,0.00004071,0.00005364,0.00023924 ,-0.00044734,0.00027051,-0.00003118,-0.00007047,0.00005103,0.00001617, 0.00001272,0.00004029,0.00000710,0.00000008,-0.00004891,0.00089462,-0. 00031255,-0.00029989,0.00190884,0.01212876,-0.00396166,-0.00000963,-0. 00044952,0.00107659,-0.00003498,0.00024709,-0.00007400,0.03817272,0.05 243126,-0.18489049,-0.00302269,0.00290742,-0.02277445,-0.05422441,-0.0 6455798,0.22441261||-0.00001765,-0.00009515,0.00000026,-0.00001719,0.0 0009542,0.00000099,-0.00005055,0.00006103,-0.00001351,-0.00005061,-0.0 0006083,-0.00001296,-0.00000236,0.00005136,0.00002414,-0.00000255,-0.0 0005126,0.00002431,0.00002480,-0.00001718,0.00000188,0.00002479,0.0000 1698,0.00000191,0.00001905,-0.00000506,-0.00001420,0.00001914,0.000004 87,-0.00001437,0.00003777,-0.00002515,-0.00000787,-0.00000219,0.000003 56,0.00001582,-0.00000907,-0.00000427,-0.00000679,0.00003798,0.0000249 0,-0.00000826,-0.00000882,0.00000439,-0.00000703,-0.00000254,-0.000003 59,0.00001570|||@ Children are likely to live up to what you believe of them. -- Lady Bird Johnson Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 19 10:51:23 2018.