Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4248. 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 04-Mar-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Cyclohexadiene Opt PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=f ull ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.74684 0.11392 0. C -1.35168 0.11392 0. C -0.65414 1.32168 0. C -1.35179 2.53018 -0.0012 C -2.74662 2.53011 -0.00168 C -3.44422 1.3219 -0.00068 H -3.29659 -0.83839 0.00045 H -0.80217 -0.83859 0.00132 H 0.44554 1.32176 0.00063 H -0.80159 3.48233 -0.00126 H -3.06311 3.07864 0.86078 H -4.07679 1.32132 -0.86367 H -4.0764 1.32252 0.86259 H -3.06252 3.07688 -0.86548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,6) 1.3948 estimate D2E/DX2 ! ! R3 R(1,7) 1.0996 estimate D2E/DX2 ! ! R4 R(2,3) 1.3947 estimate D2E/DX2 ! ! R5 R(2,8) 1.0997 estimate D2E/DX2 ! ! R6 R(3,4) 1.3954 estimate D2E/DX2 ! ! R7 R(3,9) 1.0997 estimate D2E/DX2 ! ! R8 R(4,5) 1.3948 estimate D2E/DX2 ! ! R9 R(4,10) 1.0997 estimate D2E/DX2 ! ! R10 R(5,6) 1.3951 estimate D2E/DX2 ! ! R11 R(5,11) 1.07 estimate D2E/DX2 ! ! R12 R(5,14) 1.07 estimate D2E/DX2 ! ! R13 R(6,12) 1.07 estimate D2E/DX2 ! ! R14 R(6,13) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.9972 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.0043 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0086 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.9808 estimate D2E/DX2 ! ! A6 A(3,2,8) 120.0106 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.9942 estimate D2E/DX2 ! ! A8 A(2,3,9) 120.0128 estimate D2E/DX2 ! ! A9 A(4,3,9) 119.993 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.994 estimate D2E/DX2 ! ! A11 A(3,4,10) 119.9811 estimate D2E/DX2 ! ! A12 A(5,4,10) 120.0249 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0047 estimate D2E/DX2 ! ! A14 A(4,5,11) 107.1866 estimate D2E/DX2 ! ! A15 A(4,5,14) 107.1866 estimate D2E/DX2 ! ! A16 A(6,5,11) 107.1866 estimate D2E/DX2 ! ! A17 A(6,5,14) 107.1866 estimate D2E/DX2 ! ! A18 A(11,5,14) 107.5423 estimate D2E/DX2 ! ! A19 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A20 A(1,6,12) 107.1877 estimate D2E/DX2 ! ! A21 A(1,6,13) 107.1877 estimate D2E/DX2 ! ! A22 A(5,6,12) 107.1877 estimate D2E/DX2 ! ! A23 A(5,6,13) 107.1877 estimate D2E/DX2 ! ! A24 A(12,6,13) 107.5431 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0323 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.9532 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.9729 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.052 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0149 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 122.4098 estimate D2E/DX2 ! ! D7 D(2,1,6,13) -122.3801 estimate D2E/DX2 ! ! D8 D(7,1,6,5) -179.9798 estimate D2E/DX2 ! ! D9 D(7,1,6,12) -57.5849 estimate D2E/DX2 ! ! D10 D(7,1,6,13) 57.6252 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -0.0568 estimate D2E/DX2 ! ! D12 D(1,2,3,9) 179.9619 estimate D2E/DX2 ! ! D13 D(8,2,3,4) -179.9777 estimate D2E/DX2 ! ! D14 D(8,2,3,9) 0.041 estimate D2E/DX2 ! ! D15 D(2,3,4,5) 0.0341 estimate D2E/DX2 ! ! D16 D(2,3,4,10) -179.9964 estimate D2E/DX2 ! ! D17 D(9,3,4,5) -179.9846 estimate D2E/DX2 ! ! D18 D(9,3,4,10) -0.0151 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 0.0131 estimate D2E/DX2 ! ! D20 D(3,4,5,11) 122.409 estimate D2E/DX2 ! ! D21 D(3,4,5,14) -122.3828 estimate D2E/DX2 ! ! D22 D(10,4,5,6) -179.9563 estimate D2E/DX2 ! ! D23 D(10,4,5,11) -57.5604 estimate D2E/DX2 ! ! D24 D(10,4,5,14) 57.6477 estimate D2E/DX2 ! ! D25 D(4,5,6,1) -0.0376 estimate D2E/DX2 ! ! D26 D(4,5,6,12) -122.4326 estimate D2E/DX2 ! ! D27 D(4,5,6,13) 122.3573 estimate D2E/DX2 ! ! D28 D(11,5,6,1) -122.4335 estimate D2E/DX2 ! ! D29 D(11,5,6,12) 115.1715 estimate D2E/DX2 ! ! D30 D(11,5,6,13) -0.0386 estimate D2E/DX2 ! ! D31 D(14,5,6,1) 122.3583 estimate D2E/DX2 ! ! D32 D(14,5,6,12) -0.0366 estimate D2E/DX2 ! ! D33 D(14,5,6,13) -115.2467 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.746835 0.113924 0.000000 2 6 0 -1.351675 0.113924 0.000000 3 6 0 -0.654137 1.321675 0.000000 4 6 0 -1.351791 2.530184 -0.001199 5 6 0 -2.746616 2.530106 -0.001678 6 6 0 -3.444217 1.321900 -0.000682 7 1 0 -3.296594 -0.838393 0.000450 8 1 0 -0.802167 -0.838589 0.001315 9 1 0 0.445543 1.321755 0.000634 10 1 0 -0.801591 3.482327 -0.001258 11 1 0 -3.063112 3.078643 0.860782 12 1 0 -4.076788 1.321318 -0.863673 13 1 0 -4.076400 1.322516 0.862594 14 1 0 -3.062519 3.076878 -0.865475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.394712 0.000000 4 C 2.790065 2.416260 1.395427 0.000000 5 C 2.416183 2.789946 2.416356 1.394825 0.000000 6 C 1.394829 2.416183 2.790080 2.416236 1.395138 7 H 1.099610 2.165553 3.412986 3.889675 3.413102 8 H 2.165414 1.099655 2.165330 3.413316 3.889601 9 H 3.413229 2.165375 1.099680 2.165806 3.413209 10 H 3.889745 3.413024 2.165678 1.099680 2.165606 11 H 3.103311 3.529805 3.103392 1.993097 1.070000 12 H 1.993115 3.103220 3.529939 3.103358 1.993380 13 H 1.993115 3.103045 3.529299 3.102917 1.993380 14 H 3.102869 3.529183 3.103238 1.993097 1.070000 6 7 8 9 10 6 C 0.000000 7 H 2.165331 0.000000 8 H 3.412938 2.494427 0.000000 9 H 3.889760 4.320860 2.494768 0.000000 10 H 3.413344 4.989355 4.320917 2.494678 0.000000 11 H 1.993366 4.017195 4.603831 4.017109 2.453681 12 H 1.070000 2.453520 4.017032 4.604183 4.017541 13 H 1.070000 2.453756 4.016563 4.603362 4.016888 14 H 1.993366 4.016710 4.603411 4.017101 2.454191 11 12 13 14 11 H 0.000000 12 H 2.662607 0.000000 13 H 2.027495 1.726267 0.000000 14 H 1.726259 2.027495 2.663074 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060873 -1.395009 -0.000004 2 6 0 1.269311 -0.697765 -0.000364 3 6 0 1.269909 0.696947 0.000198 4 6 0 0.061662 1.395055 -0.000078 5 6 0 -1.146447 0.697911 -0.000197 6 6 0 -1.146872 -0.697227 0.000236 7 1 0 0.060621 -2.494620 0.000002 8 1 0 2.221303 -1.248177 0.000223 9 1 0 2.222373 1.246591 0.000548 10 1 0 0.062383 2.494735 0.000306 11 1 0 -1.694263 1.014515 0.862681 12 1 0 -1.694949 -1.013516 -0.862592 13 1 0 -1.694296 -1.012980 0.863675 14 1 0 -1.693783 1.013978 -0.863577 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4410117 5.3306771 2.7816612 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.115033108052 -2.636185599616 -0.000008291742 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 2.398649622039 -1.318585183058 -0.000688773637 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 2.399779786513 1.317038194306 0.000373691240 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 0.116523995472 2.636272552383 -0.000148247167 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -2.166471002625 1.318861206208 -0.000373197873 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -2.167273581959 -1.317567178055 0.000446006350 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 0.114556198068 -4.714147879534 0.000004203279 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 4.197653584750 -2.358712269555 0.000421944839 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 4.199675774930 2.355715364802 0.001035507164 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 0.117887459214 4.714366212748 0.000577723386 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 -3.201693154302 1.917155571448 1.630231309021 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 -3.202989763805 -1.915267938505 -1.630062495317 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 -3.201755005460 -1.914254676967 1.632109089180 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -3.200786658345 1.916141662557 -1.631924404575 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 135.4719904441 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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) = 0.880305958184E-01 A.U. after 13 cycles NFock= 12 Conv=0.53D-08 -V/T= 1.0044 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.14722 -0.98014 -0.96597 -0.79762 -0.77594 Alpha occ. eigenvalues -- -0.64310 -0.61671 -0.57635 -0.54816 -0.50775 Alpha occ. eigenvalues -- -0.49786 -0.46473 -0.42789 -0.42117 -0.40890 Alpha occ. eigenvalues -- -0.30093 Alpha virt. eigenvalues -- 0.01034 0.08063 0.15897 0.16133 0.18879 Alpha virt. eigenvalues -- 0.19411 0.19792 0.20383 0.21589 0.21815 Alpha virt. eigenvalues -- 0.22484 0.23049 0.23387 0.24107 0.24632 Alpha virt. eigenvalues -- 0.25480 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.14722 -0.98014 -0.96597 -0.79762 -0.77594 1 1 C 1S 0.30843 0.17380 -0.45516 -0.11202 0.37454 2 1PX -0.06710 0.20830 0.04446 -0.32924 -0.04098 3 1PY 0.12163 0.05521 -0.00873 0.01047 -0.12342 4 1PZ 0.00001 -0.00002 -0.00001 0.00009 -0.00001 5 2 C 1S 0.21592 0.49755 -0.19463 -0.32843 -0.21709 6 1PX -0.10597 -0.02438 0.09671 0.01711 -0.22575 7 1PY 0.03919 0.10476 0.14267 0.22736 -0.22417 8 1PZ 0.00005 0.00012 -0.00004 -0.00003 -0.00007 9 3 C 1S 0.21581 0.49669 0.19660 0.32881 -0.21682 10 1PX -0.10595 -0.02410 -0.09666 -0.01678 -0.22558 11 1PY -0.03919 -0.10536 0.14222 0.22706 0.22453 12 1PZ -0.00003 -0.00006 -0.00001 0.00003 0.00003 13 4 C 1S 0.30829 0.17203 0.45583 0.11180 0.37475 14 1PX -0.06719 0.20830 -0.04371 0.32926 -0.04061 15 1PY -0.12158 -0.05526 -0.00900 0.01017 0.12344 16 1PZ 0.00001 0.00003 0.00002 0.00009 0.00004 17 5 C 1S 0.47954 -0.25661 0.29457 -0.28498 -0.10514 18 1PX 0.06180 0.12849 0.08768 0.05433 0.22080 19 1PY -0.09357 0.07379 0.20338 -0.17664 0.20766 20 1PZ 0.00004 -0.00002 -0.00001 0.00009 -0.00001 21 6 C 1S 0.47958 -0.25559 -0.29537 0.28504 -0.10498 22 1PX 0.06189 0.12878 -0.08707 -0.05452 0.22061 23 1PY 0.09350 -0.07457 0.20319 -0.17647 -0.20789 24 1PZ -0.00004 0.00001 -0.00001 0.00009 0.00000 25 7 H 1S 0.08758 0.05380 -0.20145 -0.05862 0.24190 26 8 H 1S 0.05112 0.19147 -0.08208 -0.20346 -0.14655 27 9 H 1S 0.05107 0.19109 0.08282 0.20363 -0.14638 28 10 H 1S 0.08750 0.05306 0.20162 0.05851 0.24198 29 11 H 1S 0.19160 -0.13777 0.13981 -0.17150 -0.07591 30 12 H 1S 0.19162 -0.13729 -0.14026 0.17153 -0.07581 31 13 H 1S 0.19163 -0.13726 -0.14024 0.17154 -0.07579 32 14 H 1S 0.19161 -0.13775 0.13979 -0.17151 -0.07591 6 7 8 9 10 O O O O O Eigenvalues -- -0.64310 -0.61671 -0.57635 -0.54816 -0.50775 1 1 C 1S -0.04868 -0.00019 -0.23665 0.01069 0.08783 2 1PX -0.01631 0.00015 0.05346 0.40418 0.00801 3 1PY 0.34529 0.00031 0.23436 -0.01487 0.45799 4 1PZ -0.00010 0.20085 -0.00018 -0.00020 -0.00009 5 2 C 1S -0.06091 0.00014 0.23523 -0.00513 0.02326 6 1PX -0.29141 0.00002 0.18331 -0.20644 -0.28230 7 1PY 0.16726 -0.00007 -0.12681 -0.34543 0.02574 8 1PZ -0.00010 0.11258 -0.00010 -0.00009 -0.00001 9 3 C 1S -0.06097 -0.00022 -0.23527 -0.00487 -0.02321 10 1PX -0.29148 -0.00024 -0.18359 -0.20582 0.28222 11 1PY -0.16703 -0.00020 -0.12648 0.34575 0.02510 12 1PZ -0.00016 0.11254 -0.00020 0.00009 0.00015 13 4 C 1S -0.04871 0.00012 0.23667 0.01047 -0.08785 14 1PX -0.01652 -0.00016 -0.05292 0.40426 -0.00790 15 1PY -0.34517 0.00002 0.23446 0.01474 0.45806 16 1PZ -0.00014 0.20083 -0.00013 0.00018 0.00014 17 5 C 1S -0.00151 -0.00013 -0.18068 -0.00443 -0.02422 18 1PX 0.26959 0.00022 0.18694 -0.20497 -0.25604 19 1PY -0.18123 0.00001 -0.06698 -0.36328 0.01109 20 1PZ -0.00019 0.53210 -0.00034 0.00016 0.00005 21 6 C 1S -0.00149 0.00014 0.18069 -0.00455 0.02414 22 1PX 0.26971 0.00008 -0.18726 -0.20447 0.25581 23 1PY 0.18106 0.00020 -0.06663 0.36345 0.01037 24 1PZ -0.00023 0.53210 -0.00034 -0.00015 -0.00018 25 7 H 1S -0.24582 -0.00030 -0.28465 0.01643 -0.29640 26 8 H 1S -0.24478 0.00013 0.27112 -0.00766 -0.17852 27 9 H 1S -0.24477 -0.00029 -0.27120 -0.00726 0.17832 28 10 H 1S -0.24576 0.00011 0.28469 0.01647 0.29642 29 11 H 1S -0.13383 0.28602 -0.16528 -0.00448 0.08873 30 12 H 1S -0.13362 -0.28614 0.16534 -0.00465 -0.08843 31 13 H 1S -0.13370 0.28633 0.16486 -0.00478 -0.08851 32 14 H 1S -0.13349 -0.28645 -0.16482 -0.00459 0.08857 11 12 13 14 15 O O O O O Eigenvalues -- -0.49786 -0.46473 -0.42789 -0.42117 -0.40890 1 1 C 1S 0.01166 0.00000 -0.02232 0.01577 -0.00001 2 1PX -0.14350 -0.00021 0.03617 -0.37315 0.00023 3 1PY 0.03281 -0.00018 0.32429 0.03306 -0.00013 4 1PZ 0.00013 -0.26782 0.00001 0.00025 0.35540 5 2 C 1S -0.06363 0.00002 0.00950 0.01464 -0.00019 6 1PX 0.30676 0.00012 -0.02495 0.33204 -0.00018 7 1PY -0.26955 0.00017 -0.35745 0.00682 0.00017 8 1PZ 0.00015 -0.10654 0.00018 0.00022 0.57584 9 3 C 1S -0.06369 0.00002 0.00963 -0.01458 0.00007 10 1PX 0.30725 0.00004 -0.02279 -0.33215 -0.00017 11 1PY 0.26930 -0.00021 0.35746 0.00920 -0.00043 12 1PZ 0.00029 0.10634 0.00043 0.00003 0.57571 13 4 C 1S 0.01165 0.00001 -0.02219 -0.01591 -0.00001 14 1PX -0.14359 -0.00025 0.03382 0.37338 -0.00017 15 1PY -0.03223 -0.00008 -0.32453 0.03093 0.00008 16 1PZ 0.00002 0.26771 0.00019 0.00020 0.35527 17 5 C 1S 0.08238 0.00002 -0.00721 0.01755 -0.00003 18 1PX 0.33325 0.00018 -0.01759 -0.36422 0.00008 19 1PY -0.26905 -0.00004 0.37037 -0.03073 -0.00014 20 1PZ -0.00009 0.48775 0.00003 0.00001 -0.14558 21 6 C 1S 0.08245 0.00001 -0.00707 -0.01757 -0.00004 22 1PX 0.33355 -0.00005 -0.01996 0.36415 -0.00025 23 1PY 0.26885 0.00004 -0.37020 -0.03304 0.00006 24 1PZ -0.00009 -0.48768 -0.00014 -0.00016 -0.14583 25 7 H 1S -0.01688 0.00014 -0.29769 -0.01830 0.00011 26 8 H 1S 0.26679 0.00000 0.13876 0.25504 -0.00013 27 9 H 1S 0.26692 -0.00002 0.14022 -0.25418 -0.00011 28 10 H 1S -0.01651 0.00001 -0.29778 0.01659 0.00016 29 11 H 1S -0.15104 0.29911 0.09704 0.15805 -0.10242 30 12 H 1S -0.15097 0.29913 0.09806 -0.15742 0.10257 31 13 H 1S -0.15082 -0.29933 0.09772 -0.15745 -0.10249 32 14 H 1S -0.15072 -0.29944 0.09684 0.15791 0.10230 16 17 18 19 20 O V V V V Eigenvalues -- -0.30093 0.01034 0.08063 0.15897 0.16133 1 1 C 1S -0.00007 0.00003 0.00004 0.06517 -0.12394 2 1PX -0.00020 0.00017 0.00000 -0.04649 0.42275 3 1PY -0.00009 0.00003 0.00002 0.20075 -0.08967 4 1PZ -0.50980 0.57221 -0.40390 0.00003 -0.00010 5 2 C 1S 0.00015 0.00016 -0.00024 -0.00211 -0.04457 6 1PX 0.00007 0.00006 -0.00007 0.04774 0.20086 7 1PY 0.00003 0.00005 0.00003 0.19212 0.04737 8 1PZ -0.40129 -0.39404 0.57134 -0.00003 0.00001 9 3 C 1S 0.00006 -0.00008 -0.00003 0.00253 -0.04458 10 1PX -0.00015 0.00011 0.00017 -0.04917 0.20052 11 1PY -0.00014 0.00021 0.00013 0.19259 -0.04623 12 1PZ 0.40157 -0.39430 -0.57115 0.00006 0.00011 13 4 C 1S -0.00009 -0.00009 -0.00007 -0.06435 -0.12446 14 1PX -0.00007 -0.00010 -0.00003 0.04342 0.42325 15 1PY -0.00006 -0.00011 -0.00008 0.20017 0.09079 16 1PZ 0.50994 0.57243 0.40362 0.00007 0.00003 17 5 C 1S -0.00001 0.00005 0.00001 -0.12642 0.06687 18 1PX -0.00001 0.00005 0.00005 0.00914 0.38932 19 1PY 0.00000 -0.00002 0.00004 0.56995 0.09429 20 1PZ -0.18166 -0.03737 -0.00765 -0.00014 0.00003 21 6 C 1S -0.00001 -0.00002 -0.00002 0.12592 0.06782 22 1PX 0.00007 0.00000 -0.00002 -0.01164 0.38919 23 1PY -0.00003 -0.00008 -0.00002 0.57065 -0.09018 24 1PZ 0.18163 -0.03734 0.00765 -0.00015 -0.00009 25 7 H 1S 0.00004 -0.00002 -0.00002 0.20498 0.01155 26 8 H 1S -0.00001 -0.00011 0.00015 0.08198 -0.16705 27 9 H 1S -0.00003 0.00004 -0.00004 -0.08076 -0.16756 28 10 H 1S 0.00006 0.00003 0.00002 -0.20507 0.01012 29 11 H 1S -0.15144 -0.08857 -0.07277 -0.11093 0.17340 30 12 H 1S -0.15144 0.08854 -0.07280 0.10965 0.17421 31 13 H 1S 0.15149 -0.08854 0.07287 0.10960 0.17411 32 14 H 1S 0.15154 0.08860 0.07281 -0.11085 0.17327 21 22 23 24 25 V V V V V Eigenvalues -- 0.18879 0.19411 0.19792 0.20383 0.21589 1 1 C 1S 0.08804 0.05751 -0.00007 0.38705 -0.10786 2 1PX -0.45533 -0.01062 0.00022 0.13167 0.06321 3 1PY 0.01021 0.18957 -0.00018 0.21664 0.40862 4 1PZ 0.00010 -0.00012 -0.07649 -0.00008 -0.00008 5 2 C 1S 0.07290 0.19641 -0.00026 -0.12006 -0.19463 6 1PX -0.21173 -0.00269 0.00012 0.39565 -0.01001 7 1PY -0.21456 0.49198 -0.00038 0.08727 0.10733 8 1PZ -0.00001 0.00013 0.02105 -0.00003 -0.00008 9 3 C 1S -0.07328 -0.19622 0.00028 -0.12128 -0.19643 10 1PX 0.21195 0.00259 -0.00013 0.39570 -0.01000 11 1PY -0.21499 0.49215 -0.00038 -0.08669 -0.10725 12 1PZ 0.00001 0.00024 0.02104 0.00014 -0.00001 13 4 C 1S -0.08766 -0.05818 0.00012 0.38812 -0.10636 14 1PX 0.45550 0.01062 -0.00022 0.13147 0.06314 15 1PY 0.00930 0.18978 -0.00006 -0.21644 -0.40901 16 1PZ 0.00003 -0.00010 -0.07650 0.00005 -0.00004 17 5 C 1S 0.10427 0.13903 -0.00012 -0.04049 -0.11843 18 1PX 0.37474 0.22063 -0.00049 -0.21098 -0.00852 19 1PY 0.11547 -0.24596 0.00024 -0.03567 -0.02307 20 1PZ 0.00026 0.00052 0.44077 0.00001 -0.00036 21 6 C 1S -0.10444 -0.13899 0.00016 -0.04029 -0.11802 22 1PX -0.37501 -0.22037 0.00054 -0.21041 -0.00743 23 1PY 0.11574 -0.24590 0.00023 0.03540 0.02317 24 1PZ 0.00031 0.00052 0.44070 0.00001 0.00048 25 7 H 1S -0.06667 0.15290 -0.00013 -0.08726 0.44755 26 8 H 1S 0.02396 0.10377 -0.00011 -0.20846 0.20124 27 9 H 1S -0.02383 -0.10355 0.00008 -0.20796 0.20258 28 10 H 1S 0.06692 -0.15258 0.00001 -0.08842 0.44667 29 11 H 1S 0.09629 0.09297 -0.38710 -0.06539 0.07864 30 12 H 1S -0.09632 -0.09283 0.38702 -0.06541 0.07897 31 13 H 1S -0.09671 -0.09349 -0.38682 -0.06529 0.07819 32 14 H 1S 0.09668 0.09367 0.38686 -0.06529 0.07805 26 27 28 29 30 V V V V V Eigenvalues -- 0.21815 0.22484 0.23049 0.23387 0.24107 1 1 C 1S 0.37197 0.00006 0.23147 -0.18476 0.16383 2 1PX 0.12659 -0.00015 0.05775 0.07066 0.08812 3 1PY -0.02122 -0.00036 -0.12895 0.26191 0.21652 4 1PZ -0.00003 -0.07290 0.00002 0.00005 -0.00008 5 2 C 1S -0.37193 0.00029 -0.25370 -0.32984 -0.06608 6 1PX 0.05783 0.00001 -0.11433 -0.16129 0.42408 7 1PY 0.08187 -0.00009 0.21228 -0.19772 -0.15915 8 1PZ -0.00024 0.03477 -0.00018 -0.00023 0.00005 9 3 C 1S 0.37150 0.00005 -0.25215 0.33027 0.06594 10 1PX -0.05641 0.00009 -0.11405 0.16141 -0.42404 11 1PY 0.08182 0.00012 -0.21209 -0.19742 -0.15888 12 1PZ 0.00001 -0.03476 -0.00002 -0.00007 -0.00018 13 4 C 1S -0.37191 0.00026 0.23101 0.18416 -0.16350 14 1PX -0.12626 -0.00008 0.05734 -0.07063 -0.08816 15 1PY -0.02375 0.00031 0.12927 0.26123 0.21629 16 1PZ -0.00011 0.07289 0.00008 0.00010 0.00000 17 5 C 1S 0.09560 0.00003 -0.18502 -0.07219 -0.09580 18 1PX 0.12457 0.00002 0.06028 0.03437 0.21261 19 1PY 0.01887 -0.00014 -0.11305 -0.12349 -0.01700 20 1PZ -0.00012 -0.47859 0.00004 -0.00003 0.00000 21 6 C 1S -0.09587 0.00012 -0.18514 0.07219 0.09517 22 1PX -0.12526 0.00014 0.06015 -0.03445 -0.21257 23 1PY 0.01893 0.00016 0.11278 -0.12353 -0.01652 24 1PZ 0.00015 0.47865 -0.00007 0.00002 0.00006 25 7 H 1S -0.29625 -0.00035 -0.27090 0.33243 0.07054 26 8 H 1S 0.28718 -0.00027 0.35786 0.26250 -0.32404 27 9 H 1S -0.28795 -0.00014 0.35636 -0.26319 0.32403 28 10 H 1S 0.29855 -0.00048 -0.27083 -0.33137 -0.07050 29 11 H 1S -0.01951 0.36350 0.16281 0.09401 0.14956 30 12 H 1S 0.01957 0.36353 0.16274 -0.09401 -0.14908 31 13 H 1S 0.01938 -0.36372 0.16275 -0.09397 -0.14907 32 14 H 1S -0.01973 -0.36363 0.16279 0.09391 0.14949 31 32 V V Eigenvalues -- 0.24632 0.25480 1 1 C 1S -0.03076 -0.04020 2 1PX 0.24792 0.09560 3 1PY -0.04878 -0.20507 4 1PZ -0.00005 0.00000 5 2 C 1S -0.18070 0.04792 6 1PX -0.07066 -0.10195 7 1PY 0.15182 0.12274 8 1PZ -0.00011 0.00001 9 3 C 1S -0.18023 -0.04788 10 1PX -0.07121 0.10202 11 1PY -0.15193 0.12268 12 1PZ 0.00000 0.00007 13 4 C 1S -0.03100 0.04016 14 1PX 0.24768 -0.09575 15 1PY 0.04911 -0.20501 16 1PZ 0.00005 -0.00004 17 5 C 1S 0.36343 -0.47811 18 1PX -0.07179 0.07090 19 1PY 0.21266 0.08318 20 1PZ -0.00012 0.00006 21 6 C 1S 0.36357 0.47812 22 1PX -0.07222 -0.07085 23 1PY -0.21270 0.08322 24 1PZ 0.00011 0.00000 25 7 H 1S -0.01493 -0.11550 26 8 H 1S 0.22148 0.08285 27 9 H 1S 0.22155 -0.08287 28 10 H 1S -0.01517 0.11553 29 11 H 1S -0.26700 0.28163 30 12 H 1S -0.26725 -0.28168 31 13 H 1S -0.26727 -0.28169 32 14 H 1S -0.26706 0.28172 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10484 2 1PX 0.00321 0.97526 3 1PY -0.06971 0.00759 1.04945 4 1PZ 0.00006 0.00005 0.00003 0.99656 5 2 C 1S 0.29141 0.42644 0.25018 -0.00040 1.10202 6 1PX -0.42846 -0.46003 -0.31594 0.00012 0.06003 7 1PY -0.23739 -0.33168 -0.08045 0.00009 -0.03396 8 1PZ 0.00013 0.00030 0.00010 0.92076 -0.00015 9 3 C 1S 0.00146 -0.00091 -0.00808 0.00002 0.29266 10 1PX 0.00719 0.01119 -0.01072 -0.00002 -0.00803 11 1PY 0.00560 0.01962 0.01388 -0.00007 -0.49250 12 1PZ 0.00000 0.00004 0.00002 -0.01197 -0.00026 13 4 C 1S -0.03104 0.00738 -0.02230 0.00005 0.00145 14 1PX 0.00739 -0.03503 0.00607 0.00008 -0.00091 15 1PY 0.02230 -0.00605 0.01434 0.00006 0.00808 16 1PZ -0.00005 -0.00015 -0.00005 -0.33013 0.00000 17 5 C 1S 0.00766 -0.00929 -0.00275 -0.00001 -0.02610 18 1PX -0.01082 0.01547 0.00605 -0.00004 -0.01925 19 1PY -0.00232 -0.00711 0.01183 0.00001 0.01490 20 1PZ 0.00002 0.00001 0.00000 0.03424 -0.00001 21 6 C 1S 0.25383 -0.37117 0.23107 0.00007 0.00131 22 1PX 0.46276 -0.50352 0.34710 0.00011 -0.01032 23 1PY -0.22415 0.30934 -0.07358 -0.00001 -0.00561 24 1PZ -0.00011 0.00015 -0.00008 0.18612 0.00003 25 7 H 1S 0.56971 -0.00539 -0.80074 0.00000 -0.01872 26 8 H 1S -0.01933 -0.01735 -0.01396 0.00012 0.56712 27 9 H 1S 0.04257 0.05724 0.03153 -0.00006 -0.01837 28 10 H 1S 0.01208 -0.00273 0.00675 -0.00002 0.04304 29 11 H 1S 0.02838 -0.03465 0.01922 0.03639 0.00533 30 12 H 1S 0.00933 -0.01746 0.00359 -0.04794 0.02729 31 13 H 1S 0.00932 -0.01744 0.00359 0.04796 0.02735 32 14 H 1S 0.02832 -0.03463 0.01917 -0.03639 0.00532 6 7 8 9 10 6 1PX 1.03648 7 1PY -0.03573 0.99865 8 1PZ 0.00000 0.00000 1.03330 9 3 C 1S -0.00763 0.49250 0.00016 1.10209 10 1PX 0.10350 0.00447 -0.00006 0.06005 1.03648 11 1PY -0.00510 -0.64396 -0.00026 0.03396 0.03570 12 1PZ -0.00005 -0.00030 0.34343 0.00009 -0.00001 13 4 C 1S 0.00719 -0.00561 0.00001 0.29132 -0.42823 14 1PX 0.01119 -0.01963 -0.00002 0.42626 -0.45970 15 1PY 0.01072 0.01388 0.00001 -0.25043 0.31619 16 1PZ 0.00002 -0.00003 -0.01193 0.00018 -0.00036 17 5 C 1S 0.01826 -0.00646 0.00000 0.00130 0.00547 18 1PX 0.00382 -0.01836 -0.00001 -0.01034 0.02391 19 1PY -0.02340 -0.01952 -0.00002 0.00561 0.01344 20 1PZ 0.00001 0.00000 -0.00599 -0.00001 0.00003 21 6 C 1S 0.00546 -0.00513 -0.00001 -0.02611 0.01828 22 1PX 0.02390 0.01484 -0.00003 -0.01927 0.00386 23 1PY -0.01345 0.00882 0.00000 -0.01489 0.02339 24 1PZ 0.00000 0.00000 -0.09000 0.00001 -0.00001 25 7 H 1S 0.02045 0.01056 -0.00002 0.04306 -0.00025 26 8 H 1S 0.69530 -0.40020 0.00022 -0.01837 0.00248 27 9 H 1S 0.00246 -0.02062 0.00000 0.56719 0.69555 28 10 H 1S -0.00020 0.06510 0.00001 -0.01872 0.02046 29 11 H 1S -0.00173 0.00113 0.00437 0.02732 -0.03261 30 12 H 1S -0.03265 -0.02044 0.11142 0.00533 -0.00173 31 13 H 1S -0.03262 -0.02043 -0.11145 0.00532 -0.00173 32 14 H 1S -0.00173 0.00112 -0.00438 0.02733 -0.03266 11 12 13 14 15 11 1PY 0.99858 12 1PZ -0.00001 1.03334 13 4 C 1S 0.23766 -0.00020 1.10490 14 1PX 0.33199 -0.00027 0.00325 0.97522 15 1PY -0.08095 -0.00009 0.06971 -0.00755 1.04943 16 1PZ -0.00022 0.92075 -0.00005 -0.00001 0.00003 17 5 C 1S 0.00512 0.00002 0.25387 -0.37129 -0.23084 18 1PX -0.01487 0.00004 0.46294 -0.50385 -0.34684 19 1PY 0.00881 0.00001 0.22392 -0.30910 -0.07318 20 1PZ 0.00003 -0.09002 0.00004 -0.00008 -0.00007 21 6 C 1S 0.00645 -0.00002 0.00766 -0.00928 0.00275 22 1PX 0.01836 -0.00001 -0.01083 0.01547 -0.00605 23 1PY -0.01956 -0.00006 0.00232 0.00711 0.01182 24 1PZ 0.00001 -0.00599 -0.00002 0.00000 -0.00001 25 7 H 1S -0.06513 -0.00004 0.01207 -0.00273 -0.00675 26 8 H 1S 0.02061 0.00003 0.04257 0.05724 -0.03158 27 9 H 1S 0.39967 0.00025 -0.01935 -0.01739 0.01398 28 10 H 1S -0.01058 0.00005 0.56973 -0.00480 0.80073 29 11 H 1S 0.02051 -0.11144 0.00932 -0.01747 -0.00358 30 12 H 1S -0.00114 -0.00437 0.02839 -0.03466 -0.01918 31 13 H 1S -0.00112 0.00440 0.02833 -0.03463 -0.01916 32 14 H 1S 0.02042 0.11146 0.00933 -0.01746 -0.00357 16 17 18 19 20 16 1PZ 0.99651 17 5 C 1S -0.00007 1.03049 18 1PX -0.00014 -0.04419 1.07787 19 1PY -0.00006 0.02590 -0.03391 1.01963 20 1PZ 0.18616 -0.00001 0.00001 0.00003 1.15045 21 6 C 1S 0.00000 0.22338 0.05067 -0.46025 0.00015 22 1PX 0.00004 0.05094 0.10295 -0.05220 0.00000 23 1PY 0.00002 0.46024 0.05173 -0.70724 0.00025 24 1PZ 0.03423 -0.00015 -0.00001 0.00026 0.06699 25 7 H 1S 0.00002 0.03893 0.00841 -0.07080 0.00002 26 8 H 1S 0.00002 0.01157 0.00540 -0.00612 0.00000 27 9 H 1S -0.00004 0.03762 0.06385 0.02974 0.00001 28 10 H 1S 0.00024 -0.02325 -0.02420 -0.01387 -0.00001 29 11 H 1S 0.04797 0.48563 -0.43591 0.24906 0.68120 30 12 H 1S -0.03639 0.00304 -0.00347 -0.01407 0.01247 31 13 H 1S 0.03637 0.00306 -0.00345 -0.01407 -0.01247 32 14 H 1S -0.04798 0.48561 -0.43554 0.24863 -0.68159 21 22 23 24 25 21 6 C 1S 1.03049 22 1PX -0.04421 1.07791 23 1PY -0.02589 0.03386 1.01958 24 1PZ 0.00002 0.00002 0.00002 1.15045 25 7 H 1S -0.02323 -0.02416 0.01385 0.00001 0.86383 26 8 H 1S 0.03764 0.06386 -0.02979 -0.00003 -0.01381 27 9 H 1S 0.01156 0.00540 0.00612 0.00000 -0.01296 28 10 H 1S 0.03893 0.00846 0.07081 -0.00002 0.01083 29 11 H 1S 0.00304 -0.00346 0.01407 -0.01246 -0.00565 30 12 H 1S 0.48563 -0.43613 -0.24879 -0.68116 -0.00492 31 13 H 1S 0.48563 -0.43559 -0.24839 0.68164 -0.00489 32 14 H 1S 0.00306 -0.00344 0.01408 0.01247 -0.00563 26 27 28 29 30 26 8 H 1S 0.85942 27 9 H 1S -0.01425 0.85941 28 10 H 1S -0.01296 -0.01379 0.86382 29 11 H 1S 0.00726 -0.00458 -0.00493 0.85088 30 12 H 1S -0.00456 0.00725 -0.00565 0.04518 0.85089 31 13 H 1S -0.00459 0.00726 -0.00563 -0.03507 0.03118 32 14 H 1S 0.00726 -0.00458 -0.00488 0.03119 -0.03508 31 32 31 13 H 1S 0.85088 32 14 H 1S 0.04525 0.85087 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10484 2 1PX 0.00000 0.97526 3 1PY 0.00000 0.00000 1.04945 4 1PZ 0.00000 0.00000 0.00000 0.99656 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10202 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.03648 7 1PY 0.00000 0.99865 8 1PZ 0.00000 0.00000 1.03330 9 3 C 1S 0.00000 0.00000 0.00000 1.10209 10 1PX 0.00000 0.00000 0.00000 0.00000 1.03648 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.99858 12 1PZ 0.00000 1.03334 13 4 C 1S 0.00000 0.00000 1.10490 14 1PX 0.00000 0.00000 0.00000 0.97522 15 1PY 0.00000 0.00000 0.00000 0.00000 1.04943 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.99651 17 5 C 1S 0.00000 1.03049 18 1PX 0.00000 0.00000 1.07787 19 1PY 0.00000 0.00000 0.00000 1.01963 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.15045 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.03049 22 1PX 0.00000 1.07791 23 1PY 0.00000 0.00000 1.01958 24 1PZ 0.00000 0.00000 0.00000 1.15045 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86383 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.85942 27 9 H 1S 0.00000 0.85941 28 10 H 1S 0.00000 0.00000 0.86382 29 11 H 1S 0.00000 0.00000 0.00000 0.85088 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.85089 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 31 13 H 1S 0.85088 32 14 H 1S 0.00000 0.85087 Gross orbital populations: 1 1 1 C 1S 1.10484 2 1PX 0.97526 3 1PY 1.04945 4 1PZ 0.99656 5 2 C 1S 1.10202 6 1PX 1.03648 7 1PY 0.99865 8 1PZ 1.03330 9 3 C 1S 1.10209 10 1PX 1.03648 11 1PY 0.99858 12 1PZ 1.03334 13 4 C 1S 1.10490 14 1PX 0.97522 15 1PY 1.04943 16 1PZ 0.99651 17 5 C 1S 1.03049 18 1PX 1.07787 19 1PY 1.01963 20 1PZ 1.15045 21 6 C 1S 1.03049 22 1PX 1.07791 23 1PY 1.01958 24 1PZ 1.15045 25 7 H 1S 0.86383 26 8 H 1S 0.85942 27 9 H 1S 0.85941 28 10 H 1S 0.86382 29 11 H 1S 0.85088 30 12 H 1S 0.85089 31 13 H 1S 0.85088 32 14 H 1S 0.85087 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.126107 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.170460 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.170490 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.126063 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.278442 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.278438 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.863826 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859422 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859410 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.863821 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.850884 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850887 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.850880 0.000000 14 H 0.000000 0.850871 Mulliken charges: 1 1 C -0.126107 2 C -0.170460 3 C -0.170490 4 C -0.126063 5 C -0.278442 6 C -0.278438 7 H 0.136174 8 H 0.140578 9 H 0.140590 10 H 0.136179 11 H 0.149116 12 H 0.149113 13 H 0.149120 14 H 0.149129 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010068 2 C -0.029882 3 C -0.029900 4 C 0.010116 5 C 0.019803 6 C 0.019795 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0056 Y= 0.0005 Z= 0.0011 Tot= 1.0056 N-N= 1.354719904441D+02 E-N=-2.307084833493D+02 KE=-1.989856920551D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.147224 -1.152058 2 O -0.980143 -0.982496 3 O -0.965968 -0.965288 4 O -0.797616 -0.782355 5 O -0.775936 -0.758685 6 O -0.643097 -0.626895 7 O -0.616709 -0.606390 8 O -0.576346 -0.608128 9 O -0.548163 -0.462979 10 O -0.507751 -0.493828 11 O -0.497860 -0.479513 12 O -0.464734 -0.472953 13 O -0.427888 -0.412767 14 O -0.421172 -0.401867 15 O -0.408899 -0.411946 16 O -0.300927 -0.331137 17 V 0.010341 -0.271291 18 V 0.080632 -0.225328 19 V 0.158970 -0.170388 20 V 0.161326 -0.179386 21 V 0.188790 -0.138470 22 V 0.194109 -0.159535 23 V 0.197916 -0.234223 24 V 0.203827 -0.182295 25 V 0.215888 -0.218287 26 V 0.218152 -0.240071 27 V 0.224843 -0.203019 28 V 0.230487 -0.229889 29 V 0.233870 -0.203614 30 V 0.241073 -0.166956 31 V 0.246315 -0.194964 32 V 0.254798 -0.203241 Total kinetic energy from orbitals=-1.989856920551D+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 0.100872198 -0.088252055 0.000022744 2 6 -0.061646989 -0.052234907 0.000127741 3 6 0.014286264 0.079701249 -0.000097973 4 6 0.127032471 -0.043433688 0.000129235 5 6 -0.002653363 0.100303161 -0.000119698 6 6 -0.088192144 -0.047818688 0.000047314 7 1 0.002714437 0.004622337 -0.000002421 8 1 -0.002705517 0.005495653 -0.000049068 9 1 -0.006148643 -0.000383141 -0.000001765 10 1 -0.002694179 -0.004692736 -0.000010318 11 1 -0.011057968 0.027578360 0.025061162 12 1 -0.029391341 -0.004220873 -0.025082058 13 1 -0.029377432 -0.004192934 0.025104142 14 1 -0.011037793 0.027528262 -0.025129037 ------------------------------------------------------------------- Cartesian Forces: Max 0.127032471 RMS 0.042365193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.155869195 RMS 0.029499231 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02153 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.04371 0.04618 0.06580 Eigenvalues --- 0.06792 0.11023 0.11027 0.11066 0.13263 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22024 0.22121 0.33718 0.33718 0.33720 Eigenvalues --- 0.33725 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.42144 0.42224 0.46412 0.46453 0.46466 Eigenvalues --- 0.46497 RFO step: Lambda=-1.13254525D-01 EMin= 2.15257321D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.655 Iteration 1 RMS(Cart)= 0.05733730 RMS(Int)= 0.00073962 Iteration 2 RMS(Cart)= 0.00094064 RMS(Int)= 0.00025266 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00025266 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 -0.03457 0.00000 -0.04260 -0.04283 2.59364 R2 2.63584 0.10271 0.00000 0.11981 0.12001 2.75586 R3 2.07796 -0.00536 0.00000 -0.00780 -0.00780 2.07016 R4 2.63562 0.05960 0.00000 0.06077 0.06033 2.69595 R5 2.07805 -0.00611 0.00000 -0.00889 -0.00889 2.06916 R6 2.63697 -0.03481 0.00000 -0.04292 -0.04315 2.59383 R7 2.07809 -0.00615 0.00000 -0.00895 -0.00895 2.06915 R8 2.63584 0.10269 0.00000 0.11978 0.11998 2.75582 R9 2.07809 -0.00541 0.00000 -0.00787 -0.00787 2.07022 R10 2.63643 0.15587 0.00000 0.18361 0.18405 2.82048 R11 2.02201 0.03761 0.00000 0.05076 0.05076 2.07277 R12 2.02201 0.03761 0.00000 0.05076 0.05076 2.07277 R13 2.02201 0.03761 0.00000 0.05076 0.05076 2.07276 R14 2.02201 0.03761 0.00000 0.05076 0.05076 2.07277 A1 2.09437 0.01111 0.00000 0.02105 0.02095 2.11532 A2 2.09435 -0.00560 0.00000 -0.01063 -0.01057 2.08377 A3 2.09447 -0.00551 0.00000 -0.01043 -0.01038 2.08410 A4 2.09455 0.01999 0.00000 0.02066 0.01990 2.11445 A5 2.09406 -0.00958 0.00000 -0.00933 -0.00895 2.08511 A6 2.09458 -0.01041 0.00000 -0.01134 -0.01095 2.08362 A7 2.09429 0.02005 0.00000 0.02076 0.01999 2.11429 A8 2.09462 -0.01042 0.00000 -0.01133 -0.01095 2.08367 A9 2.09427 -0.00963 0.00000 -0.00942 -0.00904 2.08523 A10 2.09429 0.01116 0.00000 0.02112 0.02102 2.11531 A11 2.09407 -0.00560 0.00000 -0.01060 -0.01055 2.08352 A12 2.09483 -0.00557 0.00000 -0.01052 -0.01047 2.08436 A13 2.09448 -0.03115 0.00000 -0.04180 -0.04093 2.05355 A14 1.87076 0.00730 0.00000 0.00654 0.00660 1.87735 A15 1.87076 0.00729 0.00000 0.00652 0.00657 1.87733 A16 1.87076 0.01328 0.00000 0.02480 0.02454 1.89530 A17 1.87076 0.01328 0.00000 0.02480 0.02454 1.89530 A18 1.87697 -0.00921 0.00000 -0.02116 -0.02139 1.85558 A19 2.09440 -0.03116 0.00000 -0.04180 -0.04093 2.05346 A20 1.87078 0.00731 0.00000 0.00655 0.00660 1.87738 A21 1.87078 0.00730 0.00000 0.00652 0.00657 1.87735 A22 1.87078 0.01328 0.00000 0.02478 0.02453 1.89530 A23 1.87078 0.01329 0.00000 0.02480 0.02454 1.89532 A24 1.87698 -0.00921 0.00000 -0.02116 -0.02139 1.85559 D1 0.00056 -0.00002 0.00000 -0.00008 -0.00008 0.00049 D2 3.14078 0.00001 0.00000 0.00009 0.00009 3.14087 D3 -3.14112 -0.00002 0.00000 -0.00007 -0.00007 -3.14119 D4 -0.00091 0.00002 0.00000 0.00010 0.00010 -0.00081 D5 0.00026 0.00000 0.00000 0.00001 0.00001 0.00027 D6 2.13645 0.00176 0.00000 0.00904 0.00916 2.14561 D7 -2.13594 -0.00175 0.00000 -0.00902 -0.00913 -2.14507 D8 -3.14124 0.00000 0.00000 0.00001 0.00001 -3.14123 D9 -1.00505 0.00176 0.00000 0.00904 0.00915 -0.99589 D10 1.00575 -0.00176 0.00000 -0.00902 -0.00914 0.99661 D11 -0.00099 0.00001 0.00000 0.00009 0.00009 -0.00090 D12 3.14093 0.00000 0.00000 0.00005 0.00006 3.14098 D13 -3.14120 -0.00003 0.00000 -0.00008 -0.00008 -3.14128 D14 0.00072 -0.00003 0.00000 -0.00012 -0.00012 0.00060 D15 0.00060 -0.00002 0.00000 -0.00009 -0.00009 0.00050 D16 -3.14153 -0.00001 0.00000 -0.00002 -0.00002 -3.14155 D17 -3.14132 -0.00002 0.00000 -0.00006 -0.00006 -3.14138 D18 -0.00026 0.00000 0.00000 0.00001 0.00001 -0.00025 D19 0.00023 0.00001 0.00000 0.00003 0.00003 0.00026 D20 2.13644 0.00177 0.00000 0.00907 0.00919 2.14563 D21 -2.13598 -0.00175 0.00000 -0.00900 -0.00911 -2.14509 D22 -3.14083 -0.00001 0.00000 -0.00004 -0.00004 -3.14087 D23 -1.00462 0.00175 0.00000 0.00900 0.00912 -0.99550 D24 1.00614 -0.00177 0.00000 -0.00907 -0.00918 0.99696 D25 -0.00066 0.00001 0.00000 0.00002 0.00002 -0.00063 D26 -2.13685 0.00116 0.00000 -0.00012 0.00001 -2.13685 D27 2.13554 -0.00115 0.00000 0.00014 0.00002 2.13556 D28 -2.13687 0.00116 0.00000 -0.00012 0.00000 -2.13686 D29 2.01012 0.00231 0.00000 -0.00026 -0.00001 2.01011 D30 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00068 D31 2.13556 -0.00115 0.00000 0.00014 0.00001 2.13557 D32 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D33 -2.01143 -0.00232 0.00000 0.00026 0.00001 -2.01143 Item Value Threshold Converged? Maximum Force 0.155869 0.000450 NO RMS Force 0.029499 0.000300 NO Maximum Displacement 0.181848 0.001800 NO RMS Displacement 0.057200 0.001200 NO Predicted change in Energy=-5.500070D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.723610 0.067953 0.000048 2 6 0 -1.351388 0.095337 0.000071 3 6 0 -0.637946 1.330769 -0.000006 4 6 0 -1.300342 2.532951 -0.001165 5 6 0 -2.757439 2.592588 -0.001730 6 6 0 -3.503779 1.300058 -0.000665 7 1 0 -3.242093 -0.897066 0.000491 8 1 0 -0.793826 -0.847021 0.001304 9 1 0 0.456936 1.318914 0.000597 10 1 0 -0.723565 3.464337 -0.001232 11 1 0 -3.065234 3.174873 0.875373 12 1 0 -4.161188 1.275100 -0.878328 13 1 0 -4.160822 1.276312 0.877305 14 1 0 -3.064605 3.173063 -0.880254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372496 0.000000 3 C 2.438175 1.426636 0.000000 4 C 2.846385 2.438149 1.372593 0.000000 5 C 2.524862 2.865876 2.466665 1.458317 0.000000 6 C 1.458337 2.466605 2.865998 2.524908 1.492534 7 H 1.095484 2.135329 3.427073 3.941499 3.523148 8 H 2.135707 1.094950 2.183362 3.417715 3.960643 9 H 3.417715 2.183386 1.094946 2.135864 3.457521 10 H 3.941523 3.426999 2.135285 1.095514 2.212824 11 H 3.245898 3.631386 3.171551 2.072492 1.096861 12 H 2.072529 3.171498 3.631498 3.245927 2.115351 13 H 2.072508 3.171303 3.630881 3.245489 2.115365 14 H 3.245446 3.630769 3.171365 2.072478 1.096863 6 7 8 9 10 6 C 0.000000 7 H 2.212653 0.000000 8 H 3.457426 2.448778 0.000000 9 H 3.960760 4.312004 2.501136 0.000000 10 H 3.523307 5.036350 4.311931 2.448760 0.000000 11 H 2.115348 4.168619 4.700949 4.076211 2.517069 12 H 1.096860 2.517014 4.076306 4.701223 4.168850 13 H 1.096860 2.517228 4.075854 4.700439 4.168216 14 H 2.115348 4.168112 4.700495 4.076152 2.517537 11 12 13 14 11 H 0.000000 12 H 2.808152 0.000000 13 H 2.191998 1.755634 0.000000 14 H 1.755628 2.191977 2.808625 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.100024 -1.423299 -0.000020 2 6 0 1.275512 -0.714799 -0.000331 3 6 0 1.277265 0.711836 0.000185 4 6 0 0.103324 1.423084 -0.000049 5 6 0 -1.189140 0.747641 -0.000205 6 6 0 -1.190910 -0.744891 0.000239 7 1 0 0.132278 -2.518308 -0.000051 8 1 0 2.228947 -1.253202 0.000168 9 1 0 2.231994 1.247933 0.000501 10 1 0 0.138371 2.518038 0.000321 11 1 0 -1.745976 1.098282 0.877342 12 1 0 -1.748627 -1.094216 -0.877272 13 1 0 -1.747977 -1.093715 0.878362 14 1 0 -1.745467 1.097758 -0.878286 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1531490 5.1178472 2.6514118 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 133.4949810035 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Cyclohexadiene Opt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 0.000001 0.000427 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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) = 0.406197754250E-01 A.U. after 13 cycles NFock= 12 Conv=0.69D-08 -V/T= 1.0021 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 0.052095126 -0.025767727 -0.000009996 2 6 -0.036624847 -0.025042935 0.000108295 3 6 0.003304359 0.044313120 -0.000079147 4 6 0.048455926 -0.032322100 0.000086217 5 6 -0.002594063 0.028957656 -0.000043237 6 6 -0.026358039 -0.012223834 0.000008420 7 1 -0.001165156 0.005726045 -0.000002874 8 1 0.000399826 0.004220684 -0.000041189 9 1 -0.003466066 -0.002448408 0.000001407 10 1 -0.005571812 -0.001855490 -0.000011473 11 1 -0.004439330 0.008765986 0.007934286 12 1 -0.009803961 -0.000540978 -0.007941178 13 1 -0.009799051 -0.000532775 0.007948102 14 1 -0.004432911 0.008750758 -0.007957634 ------------------------------------------------------------------- Cartesian Forces: Max 0.052095126 RMS 0.017691647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040088744 RMS 0.009735421 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.74D-02 DEPred=-5.50D-02 R= 8.62D-01 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0316D-01 Trust test= 8.62D-01 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02153 0.02154 0.02154 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.04482 0.04714 0.06568 Eigenvalues --- 0.06820 0.10774 0.10808 0.10868 0.13044 Eigenvalues --- 0.15928 0.16000 0.16000 0.16000 0.21881 Eigenvalues --- 0.22000 0.22038 0.33627 0.33718 0.33720 Eigenvalues --- 0.33724 0.37230 0.37230 0.37230 0.37644 Eigenvalues --- 0.42296 0.42824 0.44766 0.46448 0.46470 Eigenvalues --- 0.62438 RFO step: Lambda=-5.10592604D-03 EMin= 2.15256627D-02 Quartic linear search produced a step of 0.61213. Iteration 1 RMS(Cart)= 0.03311615 RMS(Int)= 0.00057050 Iteration 2 RMS(Cart)= 0.00060304 RMS(Int)= 0.00033728 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00033728 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59364 -0.02504 -0.02622 -0.05059 -0.07713 2.51651 R2 2.75586 0.03196 0.07346 0.00400 0.07773 2.83359 R3 2.07016 -0.00449 -0.00477 -0.01395 -0.01872 2.05144 R4 2.69595 0.02244 0.03693 0.01469 0.05099 2.74695 R5 2.06916 -0.00343 -0.00544 -0.00793 -0.01338 2.05578 R6 2.59383 -0.02513 -0.02641 -0.05071 -0.07744 2.51638 R7 2.06915 -0.00344 -0.00548 -0.00793 -0.01341 2.05574 R8 2.75582 0.03196 0.07344 0.00402 0.07773 2.83355 R9 2.07022 -0.00451 -0.00482 -0.01397 -0.01879 2.05143 R10 2.82048 0.04009 0.11266 -0.02266 0.09063 2.91111 R11 2.07277 0.01224 0.03107 0.00564 0.03671 2.10948 R12 2.07277 0.01225 0.03107 0.00565 0.03672 2.10949 R13 2.07276 0.01224 0.03107 0.00564 0.03671 2.10947 R14 2.07277 0.01224 0.03107 0.00564 0.03671 2.10947 A1 2.11532 0.00671 0.01282 0.02666 0.03930 2.15462 A2 2.08377 0.00051 -0.00647 0.02452 0.01813 2.10191 A3 2.08410 -0.00722 -0.00635 -0.05117 -0.05744 2.02666 A4 2.11445 0.00433 0.01218 -0.01200 -0.00089 2.11356 A5 2.08511 0.00042 -0.00548 0.03020 0.02526 2.11037 A6 2.08362 -0.00474 -0.00671 -0.01820 -0.02437 2.05926 A7 2.11429 0.00436 0.01224 -0.01190 -0.00073 2.11356 A8 2.08367 -0.00475 -0.00670 -0.01823 -0.02439 2.05928 A9 2.08523 0.00039 -0.00554 0.03012 0.02512 2.11035 A10 2.11531 0.00672 0.01287 0.02666 0.03935 2.15466 A11 2.08352 0.00053 -0.00646 0.02469 0.01833 2.10185 A12 2.08436 -0.00725 -0.00641 -0.05136 -0.05768 2.02668 A13 2.05355 -0.01106 -0.02506 -0.01474 -0.03855 2.01500 A14 1.87735 0.00360 0.00404 0.01409 0.01810 1.89546 A15 1.87733 0.00359 0.00402 0.01406 0.01804 1.89537 A16 1.89530 0.00378 0.01502 0.00002 0.01487 1.91016 A17 1.89530 0.00378 0.01502 0.00001 0.01486 1.91015 A18 1.85558 -0.00324 -0.01309 -0.01385 -0.02714 1.82843 A19 2.05346 -0.01105 -0.02506 -0.01468 -0.03848 2.01498 A20 1.87738 0.00360 0.00404 0.01407 0.01808 1.89546 A21 1.87735 0.00359 0.00402 0.01403 0.01801 1.89537 A22 1.89530 0.00378 0.01501 -0.00001 0.01482 1.91013 A23 1.89532 0.00378 0.01502 0.00002 0.01487 1.91020 A24 1.85559 -0.00324 -0.01309 -0.01385 -0.02714 1.82845 D1 0.00049 -0.00001 -0.00005 -0.00061 -0.00066 -0.00017 D2 3.14087 0.00001 0.00006 0.00094 0.00102 -3.14129 D3 -3.14119 -0.00001 -0.00004 -0.00062 -0.00066 3.14133 D4 -0.00081 0.00002 0.00006 0.00094 0.00102 0.00021 D5 0.00027 0.00000 0.00001 0.00011 0.00012 0.00039 D6 2.14561 0.00012 0.00561 0.00125 0.00689 2.15250 D7 -2.14507 -0.00011 -0.00559 -0.00104 -0.00666 -2.15173 D8 -3.14123 0.00000 0.00001 0.00010 0.00012 -3.14111 D9 -0.99589 0.00012 0.00560 0.00124 0.00689 -0.98900 D10 0.99661 -0.00012 -0.00559 -0.00104 -0.00666 0.98995 D11 -0.00090 0.00001 0.00006 0.00098 0.00103 0.00013 D12 3.14098 0.00001 0.00003 0.00058 0.00062 -3.14158 D13 -3.14128 -0.00002 -0.00005 -0.00061 -0.00064 3.14126 D14 0.00060 -0.00002 -0.00007 -0.00100 -0.00105 -0.00045 D15 0.00050 -0.00002 -0.00006 -0.00079 -0.00085 -0.00034 D16 -3.14155 -0.00001 -0.00001 -0.00021 -0.00020 3.14143 D17 -3.14138 -0.00001 -0.00003 -0.00040 -0.00043 3.14137 D18 -0.00025 0.00000 0.00001 0.00018 0.00021 -0.00004 D19 0.00026 0.00001 0.00002 0.00028 0.00030 0.00055 D20 2.14563 0.00012 0.00562 0.00144 0.00709 2.15272 D21 -2.14509 -0.00011 -0.00558 -0.00082 -0.00644 -2.15153 D22 -3.14087 -0.00001 -0.00003 -0.00033 -0.00034 -3.14121 D23 -0.99550 0.00011 0.00558 0.00083 0.00646 -0.98904 D24 0.99696 -0.00012 -0.00562 -0.00143 -0.00707 0.98989 D25 -0.00063 0.00000 0.00001 0.00007 0.00009 -0.00054 D26 -2.13685 0.00010 0.00000 -0.00812 -0.00805 -2.14489 D27 2.13556 -0.00009 0.00001 0.00823 0.00818 2.14373 D28 -2.13686 0.00010 0.00000 -0.00813 -0.00806 -2.14493 D29 2.01011 0.00019 -0.00001 -0.01632 -0.01620 1.99391 D30 -0.00068 0.00000 0.00000 0.00003 0.00003 -0.00065 D31 2.13557 -0.00009 0.00001 0.00820 0.00815 2.14372 D32 -0.00064 0.00000 0.00000 0.00002 0.00001 -0.00063 D33 -2.01143 -0.00019 0.00000 0.01636 0.01624 -1.99519 Item Value Threshold Converged? Maximum Force 0.040089 0.000450 NO RMS Force 0.009735 0.000300 NO Maximum Displacement 0.107056 0.001800 NO RMS Displacement 0.033047 0.001200 NO Predicted change in Energy=-6.818790D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.682459 0.054061 0.000237 2 6 0 -1.351023 0.079524 0.000615 3 6 0 -0.624164 1.338368 -0.000056 4 6 0 -1.267705 2.504148 -0.000920 5 6 0 -2.762425 2.623178 -0.001700 6 6 0 -3.532764 1.289127 -0.000669 7 1 0 -3.214295 -0.892315 0.000500 8 1 0 -0.774360 -0.842932 0.000995 9 1 0 0.463014 1.300130 0.000284 10 1 0 -0.713911 3.437837 -0.001262 11 1 0 -3.071648 3.231525 0.881699 12 1 0 -4.213230 1.252316 -0.884807 13 1 0 -4.213146 1.253548 0.883587 14 1 0 -3.070788 3.229652 -0.886694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331679 0.000000 3 C 2.426113 1.453621 0.000000 4 C 2.829214 2.426056 1.331611 0.000000 5 C 2.570362 2.908993 2.494574 1.499451 0.000000 6 C 1.499469 2.494621 2.909017 2.570363 1.540492 7 H 1.085577 2.101488 3.418293 3.914737 3.544416 8 H 2.108420 1.087871 2.186465 3.383243 3.995788 9 H 3.383295 2.186461 1.087850 2.108329 3.486247 10 H 3.914731 3.418214 2.101387 1.085571 2.204559 11 H 3.320349 3.697563 3.217408 2.135955 1.116288 12 H 2.135973 3.217397 3.697511 3.320310 2.182654 13 H 2.135902 3.217098 3.697136 3.319935 2.182707 14 H 3.319913 3.697055 3.216994 2.135897 1.116294 6 7 8 9 10 6 C 0.000000 7 H 2.204566 0.000000 8 H 3.486326 2.440434 0.000000 9 H 3.995793 4.281287 2.474633 0.000000 10 H 3.544416 5.000214 4.281196 2.440276 0.000000 11 H 2.182684 4.219350 4.759660 4.123229 2.526086 12 H 1.116284 2.526080 4.123170 4.759510 4.219288 13 H 1.116286 2.526316 4.123038 4.759083 4.218853 14 H 2.182681 4.218805 4.758940 4.122807 2.526301 11 12 13 14 11 H 0.000000 12 H 2.888083 0.000000 13 H 2.283728 1.768394 0.000000 14 H 1.768394 2.283646 2.888574 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.136761 -1.414667 -0.000015 2 6 0 1.277266 -0.727194 0.000020 3 6 0 1.277700 0.726427 0.000010 4 6 0 0.137665 1.414547 0.000114 5 6 0 -1.216483 0.770623 -0.000181 6 6 0 -1.216990 -0.769869 0.000149 7 1 0 0.149083 -2.500174 -0.000254 8 1 0 2.237765 -1.237982 -0.000384 9 1 0 2.238475 1.236651 0.000030 10 1 0 0.150702 2.500040 0.000258 11 1 0 -1.787847 1.142602 0.883715 12 1 0 -1.788490 -1.141431 -0.883830 13 1 0 -1.788018 -1.141126 0.884564 14 1 0 -1.787182 1.142214 -0.884678 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1029847 4.9908929 2.6051428 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.7948343805 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Cyclohexadiene Opt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 0.000005 -0.000431 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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) = 0.324157233300E-01 A.U. after 12 cycles NFock= 11 Conv=0.79D-08 -V/T= 1.0016 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 -0.012470565 0.000596083 -0.000010321 2 6 0.010474481 -0.005415457 -0.000033850 3 6 0.009953047 -0.006448243 0.000029640 4 6 -0.006783457 0.010580372 -0.000018832 5 6 -0.001115279 0.004690154 0.000000588 6 6 -0.004605180 -0.001388654 0.000006475 7 1 -0.003972502 -0.000524235 0.000005211 8 1 0.002594439 0.000295473 0.000015586 9 1 0.001056145 -0.002401141 0.000002925 10 1 -0.001533039 0.003714847 -0.000003788 11 1 0.000960443 -0.002037647 -0.001739971 12 1 0.002241670 0.000183372 0.001741932 13 1 0.002240611 0.000187676 -0.001740433 14 1 0.000959188 -0.002032601 0.001744836 ------------------------------------------------------------------- Cartesian Forces: Max 0.012470565 RMS 0.004135145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016062120 RMS 0.003122376 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -8.20D-03 DEPred=-6.82D-03 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 2.49D-01 DXNew= 8.4853D-01 7.4659D-01 Trust test= 1.20D+00 RLast= 2.49D-01 DXMaxT set to 7.47D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.04582 0.04780 0.06573 Eigenvalues --- 0.06813 0.10527 0.10567 0.10615 0.12854 Eigenvalues --- 0.14592 0.16000 0.16000 0.16001 0.21671 Eigenvalues --- 0.21950 0.22000 0.33714 0.33719 0.33722 Eigenvalues --- 0.33833 0.37230 0.37230 0.37230 0.37736 Eigenvalues --- 0.42248 0.42915 0.46346 0.46447 0.49628 Eigenvalues --- 0.53116 RFO step: Lambda=-1.29496470D-03 EMin= 2.15247138D-02 Quartic linear search produced a step of -0.11100. Iteration 1 RMS(Cart)= 0.01270069 RMS(Int)= 0.00009848 Iteration 2 RMS(Cart)= 0.00010120 RMS(Int)= 0.00002592 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002592 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51651 0.01597 0.00856 0.02022 0.02880 2.54531 R2 2.83359 -0.00025 -0.00863 0.01151 0.00286 2.83644 R3 2.05144 0.00240 0.00208 0.00371 0.00579 2.05723 R4 2.74695 0.00580 -0.00566 0.02028 0.01467 2.76162 R5 2.05578 0.00112 0.00148 0.00103 0.00252 2.05829 R6 2.51638 0.01606 0.00860 0.02039 0.02901 2.54540 R7 2.05574 0.00114 0.00149 0.00107 0.00255 2.05829 R8 2.83355 -0.00024 -0.00863 0.01152 0.00287 2.83643 R9 2.05143 0.00241 0.00209 0.00373 0.00582 2.05725 R10 2.91111 0.00120 -0.01006 0.01647 0.00636 2.91747 R11 2.10948 -0.00275 -0.00407 -0.00081 -0.00488 2.10460 R12 2.10949 -0.00275 -0.00408 -0.00080 -0.00488 2.10461 R13 2.10947 -0.00275 -0.00407 -0.00080 -0.00488 2.10459 R14 2.10947 -0.00275 -0.00407 -0.00080 -0.00487 2.10460 A1 2.15462 -0.00065 -0.00436 0.00334 -0.00101 2.15361 A2 2.10191 0.00361 -0.00201 0.02161 0.01960 2.12150 A3 2.02666 -0.00296 0.00638 -0.02496 -0.01859 2.00807 A4 2.11356 -0.00190 0.00010 -0.00339 -0.00321 2.11035 A5 2.11037 0.00337 -0.00280 0.01846 0.01561 2.12599 A6 2.05926 -0.00147 0.00270 -0.01507 -0.01241 2.04685 A7 2.11356 -0.00191 0.00008 -0.00338 -0.00321 2.11035 A8 2.05928 -0.00147 0.00271 -0.01510 -0.01244 2.04684 A9 2.11035 0.00338 -0.00279 0.01848 0.01565 2.12600 A10 2.15466 -0.00067 -0.00437 0.00330 -0.00106 2.15360 A11 2.10185 0.00363 -0.00203 0.02171 0.01967 2.12151 A12 2.02668 -0.00296 0.00640 -0.02501 -0.01861 2.00807 A13 2.01500 0.00256 0.00428 0.00004 0.00422 2.01922 A14 1.89546 -0.00083 -0.00201 0.00028 -0.00171 1.89374 A15 1.89537 -0.00083 -0.00200 0.00030 -0.00168 1.89369 A16 1.91016 -0.00091 -0.00165 -0.00084 -0.00248 1.90769 A17 1.91015 -0.00091 -0.00165 -0.00082 -0.00246 1.90769 A18 1.82843 0.00078 0.00301 0.00117 0.00418 1.83262 A19 2.01498 0.00257 0.00427 0.00008 0.00426 2.01924 A20 1.89546 -0.00084 -0.00201 0.00025 -0.00174 1.89372 A21 1.89537 -0.00083 -0.00200 0.00031 -0.00168 1.89369 A22 1.91013 -0.00091 -0.00165 -0.00082 -0.00245 1.90767 A23 1.91020 -0.00092 -0.00165 -0.00086 -0.00250 1.90769 A24 1.82845 0.00078 0.00301 0.00116 0.00418 1.83263 D1 -0.00017 0.00000 0.00007 0.00008 0.00015 -0.00002 D2 -3.14129 -0.00001 -0.00011 -0.00024 -0.00036 3.14154 D3 3.14133 0.00001 0.00007 0.00024 0.00032 -3.14154 D4 0.00021 0.00000 -0.00011 -0.00008 -0.00020 0.00001 D5 0.00039 0.00000 -0.00001 0.00005 0.00004 0.00043 D6 2.15250 -0.00003 -0.00076 -0.00076 -0.00153 2.15098 D7 -2.15173 0.00003 0.00074 0.00088 0.00162 -2.15011 D8 -3.14111 0.00000 -0.00001 -0.00010 -0.00011 -3.14123 D9 -0.98900 -0.00003 -0.00076 -0.00092 -0.00168 -0.99068 D10 0.98995 0.00003 0.00074 0.00073 0.00147 0.99141 D11 0.00013 -0.00001 -0.00011 -0.00021 -0.00032 -0.00019 D12 -3.14158 -0.00001 -0.00007 -0.00013 -0.00020 3.14140 D13 3.14126 0.00001 0.00007 0.00011 0.00018 3.14144 D14 -0.00045 0.00001 0.00012 0.00019 0.00030 -0.00015 D15 -0.00034 0.00001 0.00009 0.00018 0.00028 -0.00007 D16 3.14143 0.00000 0.00002 0.00013 0.00015 3.14158 D17 3.14137 0.00000 0.00005 0.00011 0.00015 3.14153 D18 -0.00004 0.00000 -0.00002 0.00005 0.00002 -0.00002 D19 0.00055 0.00000 -0.00003 -0.00004 -0.00008 0.00048 D20 2.15272 -0.00003 -0.00079 -0.00090 -0.00168 2.15104 D21 -2.15153 0.00003 0.00071 0.00077 0.00149 -2.15005 D22 -3.14121 0.00000 0.00004 0.00001 0.00005 -3.14116 D23 -0.98904 -0.00003 -0.00072 -0.00084 -0.00156 -0.99060 D24 0.98989 0.00003 0.00079 0.00083 0.00161 0.99150 D25 -0.00054 0.00000 -0.00001 -0.00007 -0.00008 -0.00063 D26 -2.14489 -0.00004 0.00089 0.00018 0.00108 -2.14381 D27 2.14373 0.00004 -0.00091 -0.00029 -0.00120 2.14254 D28 -2.14493 -0.00004 0.00089 0.00019 0.00109 -2.14384 D29 1.99391 -0.00007 0.00180 0.00045 0.00225 1.99616 D30 -0.00065 0.00000 0.00000 -0.00002 -0.00003 -0.00068 D31 2.14372 0.00003 -0.00090 -0.00030 -0.00120 2.14252 D32 -0.00063 0.00000 0.00000 -0.00004 -0.00004 -0.00067 D33 -1.99519 0.00007 -0.00180 -0.00051 -0.00232 -1.99750 Item Value Threshold Converged? Maximum Force 0.016062 0.000450 NO RMS Force 0.003122 0.000300 NO Maximum Displacement 0.056004 0.001800 NO RMS Displacement 0.012687 0.001200 NO Predicted change in Energy=-7.804474D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.689075 0.048584 0.000129 2 6 0 -1.342324 0.069993 0.000441 3 6 0 -0.611558 1.335546 -0.000013 4 6 0 -1.266281 2.512683 -0.000973 5 6 0 -2.763009 2.625474 -0.001724 6 6 0 -3.534996 1.288488 -0.000666 7 1 0 -3.243931 -0.888046 0.000510 8 1 0 -0.753560 -0.846369 0.001071 9 1 0 0.476410 1.283706 0.000455 10 1 0 -0.732464 3.461470 -0.001306 11 1 0 -3.072355 3.229891 0.881068 12 1 0 -4.212212 1.253733 -0.884127 13 1 0 -4.211994 1.254980 0.883016 14 1 0 -3.071554 3.228037 -0.886073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346921 0.000000 3 C 2.443839 1.461384 0.000000 4 C 2.845370 2.443874 1.346965 0.000000 5 C 2.577952 2.923839 2.508518 1.500972 0.000000 6 C 1.500981 2.508494 2.923816 2.577930 1.543858 7 H 1.088642 2.129307 3.445831 3.933963 3.546282 8 H 2.132407 1.089203 2.186531 3.397958 4.011432 9 H 3.397914 2.186525 1.089202 2.132453 3.506306 10 H 3.933970 3.445874 2.129360 1.088649 2.195905 11 H 3.323203 3.708567 3.228060 2.134077 1.113705 12 H 2.134067 3.227996 3.708512 3.323165 2.181856 13 H 2.134048 3.227714 3.708014 3.322722 2.181875 14 H 3.322735 3.708016 3.227725 2.134044 1.113712 6 7 8 9 10 6 C 0.000000 7 H 2.195910 0.000000 8 H 3.506280 2.490720 0.000000 9 H 4.011408 4.307835 2.459684 0.000000 10 H 3.546270 5.022525 4.307891 2.490790 0.000000 11 H 2.181866 4.214526 4.771489 4.142082 2.511434 12 H 1.113702 2.511448 4.142014 4.771431 4.214513 13 H 1.113707 2.511677 4.141770 4.770835 4.213994 14 H 2.181874 4.214010 4.770839 4.141787 2.511702 11 12 13 14 11 H 0.000000 12 H 2.884508 0.000000 13 H 2.280144 1.767143 0.000000 14 H 1.767143 2.280127 2.885001 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.132901 -1.422640 -0.000053 2 6 0 1.288271 -0.730312 -0.000095 3 6 0 1.287837 0.731072 0.000081 4 6 0 0.132015 1.422730 0.000071 5 6 0 -1.220354 0.771565 -0.000199 6 6 0 -1.219871 -0.772292 0.000194 7 1 0 0.121083 -2.511217 -0.000134 8 1 0 2.256514 -1.229179 -0.000225 9 1 0 2.255787 1.230505 0.000218 10 1 0 0.119533 2.511308 0.000213 11 1 0 -1.790097 1.139750 0.883073 12 1 0 -1.789348 -1.140821 -0.883105 13 1 0 -1.788786 -1.140393 0.884038 14 1 0 -1.789472 1.139306 -0.884069 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0619489 4.9430134 2.5812901 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.4631243949 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Cyclohexadiene Opt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 -0.000002 -0.000308 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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) = 0.318425467830E-01 A.U. after 10 cycles NFock= 9 Conv=0.66D-08 -V/T= 1.0016 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 0.006186956 0.001446283 0.000002155 2 6 -0.006447061 0.000203898 0.000000341 3 6 -0.003421467 0.005529077 -0.000005918 4 6 0.001871339 -0.006124593 0.000004766 5 6 0.000249152 0.000741922 -0.000001880 6 6 -0.000519008 -0.000589307 0.000000115 7 1 -0.000174565 0.000449237 -0.000001455 8 1 -0.000224326 0.001083862 -0.000001748 9 1 -0.001053031 -0.000344087 0.000000538 10 1 -0.000476395 -0.000080438 -0.000000344 11 1 0.000575498 -0.001319534 -0.000885359 12 1 0.001427681 0.000161853 0.000885947 13 1 0.001429396 0.000159919 -0.000885968 14 1 0.000575833 -0.001318093 0.000888810 ------------------------------------------------------------------- Cartesian Forces: Max 0.006447061 RMS 0.002074973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007264897 RMS 0.001403418 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.73D-04 DEPred=-7.80D-04 R= 7.34D-01 TightC=F SS= 1.41D+00 RLast= 6.74D-02 DXNew= 1.2556D+00 2.0225D-01 Trust test= 7.34D-01 RLast= 6.74D-02 DXMaxT set to 7.47D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.04576 0.04774 0.06576 Eigenvalues --- 0.06769 0.10550 0.10582 0.10650 0.12877 Eigenvalues --- 0.12963 0.16000 0.16000 0.16005 0.21672 Eigenvalues --- 0.21962 0.22000 0.33641 0.33719 0.33721 Eigenvalues --- 0.33846 0.37007 0.37230 0.37230 0.37230 Eigenvalues --- 0.42286 0.43383 0.46229 0.46448 0.50393 Eigenvalues --- 0.79034 RFO step: Lambda=-1.19458169D-04 EMin= 2.15241937D-02 Quartic linear search produced a step of -0.20494. Iteration 1 RMS(Cart)= 0.00326451 RMS(Int)= 0.00000323 Iteration 2 RMS(Cart)= 0.00000333 RMS(Int)= 0.00000083 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54531 -0.00721 -0.00590 -0.00320 -0.00911 2.53621 R2 2.83644 -0.00253 -0.00059 -0.00265 -0.00323 2.83321 R3 2.05723 -0.00030 -0.00119 0.00118 -0.00001 2.05722 R4 2.76162 -0.00109 -0.00301 0.00216 -0.00085 2.76077 R5 2.05829 -0.00103 -0.00052 -0.00158 -0.00210 2.05620 R6 2.54540 -0.00726 -0.00595 -0.00325 -0.00920 2.53620 R7 2.05829 -0.00104 -0.00052 -0.00158 -0.00210 2.05619 R8 2.83643 -0.00252 -0.00059 -0.00263 -0.00322 2.83320 R9 2.05725 -0.00030 -0.00119 0.00117 -0.00002 2.05723 R10 2.91747 -0.00228 -0.00130 -0.00017 -0.00147 2.91600 R11 2.10460 -0.00158 0.00100 -0.00445 -0.00345 2.10115 R12 2.10461 -0.00158 0.00100 -0.00445 -0.00345 2.10116 R13 2.10459 -0.00158 0.00100 -0.00444 -0.00344 2.10115 R14 2.10460 -0.00158 0.00100 -0.00444 -0.00344 2.10116 A1 2.15361 -0.00024 0.00021 -0.00124 -0.00103 2.15258 A2 2.12150 0.00051 -0.00402 0.00723 0.00322 2.12472 A3 2.00807 -0.00027 0.00381 -0.00600 -0.00219 2.00588 A4 2.11035 0.00055 0.00066 0.00053 0.00118 2.11153 A5 2.12599 0.00013 -0.00320 0.00527 0.00207 2.12805 A6 2.04685 -0.00069 0.00254 -0.00579 -0.00325 2.04360 A7 2.11035 0.00056 0.00066 0.00053 0.00118 2.11153 A8 2.04684 -0.00068 0.00255 -0.00579 -0.00324 2.04360 A9 2.12600 0.00013 -0.00321 0.00526 0.00205 2.12805 A10 2.15360 -0.00023 0.00022 -0.00123 -0.00101 2.15259 A11 2.12151 0.00050 -0.00403 0.00722 0.00319 2.12471 A12 2.00807 -0.00027 0.00381 -0.00599 -0.00218 2.00589 A13 2.01922 -0.00032 -0.00087 0.00071 -0.00015 2.01907 A14 1.89374 0.00011 0.00035 -0.00100 -0.00065 1.89309 A15 1.89369 0.00011 0.00034 -0.00099 -0.00065 1.89304 A16 1.90769 -0.00009 0.00051 -0.00159 -0.00108 1.90660 A17 1.90769 -0.00009 0.00051 -0.00158 -0.00108 1.90661 A18 1.83262 0.00034 -0.00086 0.00492 0.00407 1.83668 A19 2.01924 -0.00032 -0.00087 0.00070 -0.00017 2.01907 A20 1.89372 0.00011 0.00036 -0.00100 -0.00064 1.89308 A21 1.89369 0.00011 0.00034 -0.00099 -0.00065 1.89305 A22 1.90767 -0.00009 0.00050 -0.00157 -0.00107 1.90660 A23 1.90769 -0.00009 0.00051 -0.00159 -0.00108 1.90662 A24 1.83263 0.00034 -0.00086 0.00492 0.00406 1.83669 D1 -0.00002 0.00000 -0.00003 0.00003 0.00000 -0.00002 D2 3.14154 0.00000 0.00007 -0.00005 0.00002 3.14156 D3 -3.14154 0.00000 -0.00006 0.00005 -0.00002 -3.14156 D4 0.00001 0.00000 0.00004 -0.00004 0.00000 0.00002 D5 0.00043 0.00000 -0.00001 0.00002 0.00001 0.00044 D6 2.15098 -0.00026 0.00031 -0.00236 -0.00204 2.14893 D7 -2.15011 0.00026 -0.00033 0.00239 0.00206 -2.14805 D8 -3.14123 0.00000 0.00002 0.00000 0.00002 -3.14120 D9 -0.99068 -0.00026 0.00034 -0.00237 -0.00203 -0.99271 D10 0.99141 0.00026 -0.00030 0.00238 0.00208 0.99349 D11 -0.00019 0.00000 0.00007 -0.00007 0.00000 -0.00019 D12 3.14140 0.00000 0.00004 -0.00005 -0.00001 3.14140 D13 3.14144 0.00000 -0.00004 0.00001 -0.00002 3.14142 D14 -0.00015 0.00000 -0.00006 0.00003 -0.00003 -0.00018 D15 -0.00007 0.00000 -0.00006 0.00006 0.00000 -0.00007 D16 3.14158 0.00000 -0.00003 0.00003 0.00000 3.14158 D17 3.14153 0.00000 -0.00003 0.00004 0.00001 3.14153 D18 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 D19 0.00048 0.00000 0.00002 -0.00001 0.00001 0.00048 D20 2.15104 -0.00026 0.00034 -0.00239 -0.00205 2.14899 D21 -2.15005 0.00026 -0.00030 0.00236 0.00205 -2.14799 D22 -3.14116 0.00000 -0.00001 0.00001 0.00000 -3.14116 D23 -0.99060 -0.00026 0.00032 -0.00237 -0.00205 -0.99265 D24 0.99150 0.00026 -0.00033 0.00238 0.00205 0.99355 D25 -0.00063 0.00000 0.00002 -0.00003 -0.00001 -0.00064 D26 -2.14381 0.00016 -0.00022 0.00205 0.00182 -2.14199 D27 2.14254 -0.00016 0.00025 -0.00209 -0.00185 2.14069 D28 -2.14384 0.00016 -0.00022 0.00205 0.00183 -2.14201 D29 1.99616 0.00031 -0.00046 0.00412 0.00366 1.99982 D30 -0.00068 0.00000 0.00001 -0.00002 -0.00001 -0.00069 D31 2.14252 -0.00016 0.00025 -0.00209 -0.00184 2.14068 D32 -0.00067 0.00000 0.00001 -0.00002 -0.00001 -0.00068 D33 -1.99750 -0.00031 0.00048 -0.00416 -0.00368 -2.00118 Item Value Threshold Converged? Maximum Force 0.007265 0.000450 NO RMS Force 0.001403 0.000300 NO Maximum Displacement 0.010177 0.001800 NO RMS Displacement 0.003265 0.001200 NO Predicted change in Energy=-1.004170D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.688101 0.049569 0.000132 2 6 0 -1.346195 0.072499 0.000443 3 6 0 -0.615661 1.337668 -0.000011 4 6 0 -1.266634 2.511320 -0.000971 5 6 0 -2.761643 2.624228 -0.001727 6 6 0 -3.533257 1.287924 -0.000662 7 1 0 -3.244850 -0.885930 0.000497 8 1 0 -0.755053 -0.841009 0.001054 9 1 0 0.471024 1.282369 0.000466 10 1 0 -0.734736 3.461170 -0.001309 11 1 0 -3.069828 3.225981 0.880992 12 1 0 -4.207591 1.253504 -0.884046 13 1 0 -4.207358 1.254755 0.882953 14 1 0 -3.069022 3.224119 -0.886002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342102 0.000000 3 C 2.440124 1.460935 0.000000 4 C 2.842672 2.440119 1.342098 0.000000 5 C 2.575710 2.918016 2.502095 1.499267 0.000000 6 C 1.499271 2.502099 2.918021 2.575709 1.543081 7 H 1.088636 2.126847 3.443403 3.931240 3.543262 8 H 2.128334 1.088093 2.183132 3.391140 4.004283 9 H 3.391145 2.183133 1.088091 2.128327 3.500104 10 H 3.931241 3.443396 2.126838 1.088637 2.192903 11 H 3.318316 3.700098 3.219446 2.130753 1.111880 12 H 2.130746 3.219422 3.700076 3.318305 2.179022 13 H 2.130725 3.219132 3.699566 3.317851 2.179038 14 H 3.317846 3.699544 3.219109 2.130720 1.111887 6 7 8 9 10 6 C 0.000000 7 H 2.192903 0.000000 8 H 3.500111 2.490203 0.000000 9 H 4.004285 4.302237 2.451938 0.000000 10 H 3.543264 5.019757 4.302227 2.490187 0.000000 11 H 2.179024 4.208767 4.761605 4.134076 2.507274 12 H 1.111880 2.507282 4.134054 4.761579 4.208769 13 H 1.111884 2.507526 4.133811 4.760967 4.208241 14 H 2.179035 4.208242 4.760944 4.133781 2.507542 11 12 13 14 11 H 0.000000 12 H 2.881064 0.000000 13 H 2.275898 1.766999 0.000000 14 H 1.766996 2.275888 2.881563 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.133336 -1.421342 -0.000052 2 6 0 1.283979 -0.730504 -0.000093 3 6 0 1.284022 0.730431 0.000083 4 6 0 0.133420 1.421330 0.000070 5 6 0 -1.217735 0.771576 -0.000203 6 6 0 -1.217784 -0.771504 0.000197 7 1 0 0.118951 -2.509883 -0.000149 8 1 0 2.252689 -1.226032 -0.000243 9 1 0 2.252757 1.225906 0.000227 10 1 0 0.119107 2.509873 0.000210 11 1 0 -1.785017 1.138223 0.882995 12 1 0 -1.785054 -1.138112 -0.883025 13 1 0 -1.784481 -1.137674 0.883974 14 1 0 -1.784386 1.137775 -0.884001 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0704560 4.9663950 2.5898595 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.5997682238 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Cyclohexadiene Opt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000166 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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) = 0.317229155757E-01 A.U. after 9 cycles NFock= 8 Conv=0.50D-08 -V/T= 1.0016 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 0.001041508 0.000298727 0.000000399 2 6 -0.001185323 -0.000571067 0.000000583 3 6 -0.000097601 0.001307202 -0.000001125 4 6 0.000261929 -0.001046371 0.000000947 5 6 -0.000422023 0.000674878 -0.000001645 6 6 -0.000792551 0.000025951 -0.000000106 7 1 -0.000196260 0.000091546 -0.000000736 8 1 0.000190762 0.000265787 -0.000000479 9 1 -0.000133630 -0.000298754 0.000000659 10 1 -0.000178059 0.000124970 -0.000000251 11 1 0.000170576 -0.000577099 -0.000249852 12 1 0.000583977 0.000141224 0.000250524 13 1 0.000585404 0.000140158 -0.000250054 14 1 0.000171293 -0.000577152 0.000251138 ------------------------------------------------------------------- Cartesian Forces: Max 0.001307202 RMS 0.000464356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000869526 RMS 0.000250438 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.20D-04 DEPred=-1.00D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 2.06D-02 DXNew= 1.2556D+00 6.1882D-02 Trust test= 1.19D+00 RLast= 2.06D-02 DXMaxT set to 7.47D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.04584 0.04782 0.06299 Eigenvalues --- 0.06582 0.10439 0.10540 0.10572 0.11947 Eigenvalues --- 0.12869 0.15988 0.16000 0.16000 0.21744 Eigenvalues --- 0.21970 0.22000 0.33441 0.33719 0.33721 Eigenvalues --- 0.33858 0.35216 0.37230 0.37230 0.37230 Eigenvalues --- 0.42284 0.43378 0.46447 0.46628 0.49810 Eigenvalues --- 0.74194 RFO step: Lambda=-1.13102348D-05 EMin= 2.15241116D-02 Quartic linear search produced a step of 0.22826. Iteration 1 RMS(Cart)= 0.00167117 RMS(Int)= 0.00000228 Iteration 2 RMS(Cart)= 0.00000226 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53621 -0.00087 -0.00208 0.00023 -0.00184 2.53436 R2 2.83321 -0.00026 -0.00074 0.00074 0.00000 2.83321 R3 2.05722 0.00002 0.00000 0.00030 0.00030 2.05752 R4 2.76077 0.00025 -0.00019 0.00166 0.00146 2.76223 R5 2.05620 -0.00012 -0.00048 -0.00001 -0.00049 2.05571 R6 2.53620 -0.00086 -0.00210 0.00027 -0.00183 2.53437 R7 2.05619 -0.00012 -0.00048 0.00000 -0.00048 2.05571 R8 2.83320 -0.00026 -0.00074 0.00074 0.00001 2.83321 R9 2.05723 0.00002 -0.00001 0.00030 0.00030 2.05753 R10 2.91600 -0.00071 -0.00034 -0.00013 -0.00046 2.91554 R11 2.10115 -0.00056 -0.00079 -0.00115 -0.00194 2.09921 R12 2.10116 -0.00056 -0.00079 -0.00116 -0.00194 2.09922 R13 2.10115 -0.00056 -0.00079 -0.00115 -0.00194 2.09921 R14 2.10116 -0.00056 -0.00079 -0.00115 -0.00194 2.09922 A1 2.15258 0.00002 -0.00023 0.00050 0.00026 2.15284 A2 2.12472 0.00021 0.00073 0.00153 0.00226 2.12698 A3 2.00588 -0.00023 -0.00050 -0.00203 -0.00253 2.00336 A4 2.11153 -0.00004 0.00027 -0.00041 -0.00014 2.11139 A5 2.12805 0.00033 0.00047 0.00263 0.00310 2.13116 A6 2.04360 -0.00029 -0.00074 -0.00222 -0.00296 2.04064 A7 2.11153 -0.00004 0.00027 -0.00041 -0.00014 2.11139 A8 2.04360 -0.00029 -0.00074 -0.00223 -0.00297 2.04064 A9 2.12805 0.00033 0.00047 0.00264 0.00311 2.13116 A10 2.15259 0.00002 -0.00023 0.00049 0.00026 2.15284 A11 2.12471 0.00021 0.00073 0.00155 0.00228 2.12698 A12 2.00589 -0.00023 -0.00050 -0.00203 -0.00253 2.00336 A13 2.01907 0.00002 -0.00003 -0.00008 -0.00012 2.01895 A14 1.89309 0.00004 -0.00015 0.00027 0.00012 1.89321 A15 1.89304 0.00004 -0.00015 0.00027 0.00012 1.89316 A16 1.90660 -0.00015 -0.00025 -0.00142 -0.00167 1.90494 A17 1.90661 -0.00015 -0.00025 -0.00142 -0.00166 1.90495 A18 1.83668 0.00021 0.00093 0.00270 0.00362 1.84031 A19 2.01907 0.00002 -0.00004 -0.00007 -0.00011 2.01895 A20 1.89308 0.00004 -0.00015 0.00027 0.00012 1.89320 A21 1.89305 0.00004 -0.00015 0.00026 0.00012 1.89316 A22 1.90660 -0.00015 -0.00024 -0.00142 -0.00167 1.90493 A23 1.90662 -0.00015 -0.00025 -0.00142 -0.00167 1.90495 A24 1.83669 0.00021 0.00093 0.00269 0.00362 1.84031 D1 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D2 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D3 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D4 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D5 0.00044 0.00000 0.00000 0.00002 0.00002 0.00046 D6 2.14893 -0.00014 -0.00047 -0.00170 -0.00216 2.14677 D7 -2.14805 0.00015 0.00047 0.00173 0.00220 -2.14585 D8 -3.14120 0.00000 0.00000 0.00002 0.00002 -3.14118 D9 -0.99271 -0.00014 -0.00046 -0.00170 -0.00216 -0.99487 D10 0.99349 0.00015 0.00047 0.00173 0.00221 0.99570 D11 -0.00019 0.00000 0.00000 -0.00001 -0.00001 -0.00021 D12 3.14140 0.00000 0.00000 -0.00001 -0.00001 3.14138 D13 3.14142 0.00000 -0.00001 -0.00001 -0.00002 3.14140 D14 -0.00018 0.00000 -0.00001 -0.00001 -0.00002 -0.00020 D15 -0.00007 0.00000 0.00000 0.00001 0.00001 -0.00005 D16 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D17 3.14153 0.00000 0.00000 0.00001 0.00001 3.14154 D18 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D19 0.00048 0.00000 0.00000 0.00000 0.00001 0.00049 D20 2.14899 -0.00015 -0.00047 -0.00172 -0.00218 2.14681 D21 -2.14799 0.00015 0.00047 0.00172 0.00219 -2.14581 D22 -3.14116 0.00000 0.00000 0.00001 0.00001 -3.14115 D23 -0.99265 -0.00015 -0.00047 -0.00171 -0.00218 -0.99483 D24 0.99355 0.00015 0.00047 0.00172 0.00219 0.99573 D25 -0.00064 0.00000 0.00000 -0.00002 -0.00002 -0.00066 D26 -2.14199 0.00005 0.00042 0.00081 0.00123 -2.14076 D27 2.14069 -0.00005 -0.00042 -0.00085 -0.00127 2.13942 D28 -2.14201 0.00005 0.00042 0.00082 0.00124 -2.14078 D29 1.99982 0.00009 0.00084 0.00165 0.00248 2.00230 D30 -0.00069 0.00000 0.00000 -0.00001 -0.00002 -0.00070 D31 2.14068 -0.00005 -0.00042 -0.00085 -0.00127 2.13941 D32 -0.00068 0.00000 0.00000 -0.00002 -0.00002 -0.00070 D33 -2.00118 -0.00009 -0.00084 -0.00168 -0.00252 -2.00370 Item Value Threshold Converged? Maximum Force 0.000870 0.000450 NO RMS Force 0.000250 0.000300 YES Maximum Displacement 0.004848 0.001800 NO RMS Displacement 0.001671 0.001200 NO Predicted change in Energy=-1.015636D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.687898 0.049775 0.000127 2 6 0 -1.346965 0.072494 0.000440 3 6 0 -0.616042 1.338333 -0.000003 4 6 0 -1.266712 2.511048 -0.000972 5 6 0 -2.761712 2.624128 -0.001734 6 6 0 -3.533199 1.288033 -0.000656 7 1 0 -3.246981 -0.884516 0.000479 8 1 0 -0.753264 -0.839046 0.001041 9 1 0 0.470220 1.279825 0.000491 10 1 0 -0.737033 3.462319 -0.001314 11 1 0 -3.069816 3.223430 0.881388 12 1 0 -4.205379 1.254770 -0.884435 13 1 0 -4.205118 1.256020 0.883371 14 1 0 -3.069005 3.221554 -0.886415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341126 0.000000 3 C 2.439871 1.461710 0.000000 4 C 2.842118 2.439875 1.341131 0.000000 5 C 2.575411 2.917593 2.501434 1.499271 0.000000 6 C 1.499272 2.501431 2.917591 2.575409 1.542836 7 H 1.088794 2.127423 3.444255 3.930817 3.542043 8 H 2.129041 1.087835 2.181698 3.389212 4.003429 9 H 3.389208 2.181698 1.087836 2.129047 3.500362 10 H 3.930818 3.444261 2.127430 1.088796 2.191321 11 H 3.315805 3.697659 3.217367 2.130078 1.110853 12 H 2.130073 3.217346 3.697640 3.315797 2.176804 13 H 2.130047 3.217040 3.697106 3.315327 2.176822 14 H 3.315325 3.697095 3.217029 2.130044 1.110859 6 7 8 9 10 6 C 0.000000 7 H 2.191321 0.000000 8 H 3.500358 2.494132 0.000000 9 H 4.003427 4.301389 2.446738 0.000000 10 H 3.542043 5.019444 4.301396 2.494142 0.000000 11 H 2.176807 4.205069 4.758690 4.133453 2.505615 12 H 1.110854 2.505623 4.133429 4.758671 4.205068 13 H 1.110858 2.505876 4.133171 4.758028 4.204526 14 H 2.176821 4.204529 4.758014 4.133161 2.505886 11 12 13 14 11 H 0.000000 12 H 2.878064 0.000000 13 H 2.271480 1.767806 0.000000 14 H 1.767804 2.271472 2.878580 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.133637 -1.421054 -0.000055 2 6 0 1.283499 -0.730810 -0.000096 3 6 0 1.283448 0.730899 0.000089 4 6 0 0.133533 1.421065 0.000068 5 6 0 -1.217658 0.771375 -0.000209 6 6 0 -1.217602 -0.771461 0.000205 7 1 0 0.116699 -2.509716 -0.000162 8 1 0 2.253473 -1.223291 -0.000256 9 1 0 2.253389 1.223446 0.000247 10 1 0 0.116517 2.509727 0.000204 11 1 0 -1.783668 1.135904 0.883390 12 1 0 -1.783563 -1.136027 -0.883410 13 1 0 -1.782962 -1.135575 0.884396 14 1 0 -1.783027 1.135445 -0.884415 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0725745 4.9688856 2.5911660 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.6255273545 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Cyclohexadiene Opt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000033 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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) = 0.317118951012E-01 A.U. after 9 cycles NFock= 8 Conv=0.44D-08 -V/T= 1.0016 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 -0.000098265 0.000026066 -0.000000246 2 6 0.000004860 -0.000169703 0.000000656 3 6 0.000147018 0.000086476 -0.000000204 4 6 -0.000067783 0.000066794 0.000000323 5 6 -0.000157969 0.000205746 -0.000000845 6 6 -0.000256967 0.000033572 -0.000000151 7 1 0.000008813 -0.000008564 -0.000000518 8 1 0.000040340 0.000004798 -0.000000236 9 1 0.000015286 -0.000036848 0.000000285 10 1 0.000011725 -0.000004364 0.000000074 11 1 0.000063982 -0.000092211 0.000026361 12 1 0.000111492 -0.000009249 -0.000025942 13 1 0.000112692 -0.000009604 0.000026985 14 1 0.000064778 -0.000092908 -0.000026542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000256967 RMS 0.000080005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000135954 RMS 0.000036376 Search for a local minimum. Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.10D-05 DEPred=-1.02D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.34D-02 DXNew= 1.2556D+00 4.0168D-02 Trust test= 1.09D+00 RLast= 1.34D-02 DXMaxT set to 7.47D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.04591 0.04790 0.05413 Eigenvalues --- 0.06590 0.10529 0.10562 0.10592 0.12245 Eigenvalues --- 0.12864 0.15955 0.16000 0.16000 0.21912 Eigenvalues --- 0.21977 0.22000 0.33535 0.33719 0.33721 Eigenvalues --- 0.33848 0.34780 0.37230 0.37230 0.37230 Eigenvalues --- 0.42285 0.43270 0.46448 0.47102 0.49861 Eigenvalues --- 0.75187 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-2.28308532D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10898 -0.10898 Iteration 1 RMS(Cart)= 0.00028123 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53436 0.00011 -0.00020 0.00025 0.00004 2.53441 R2 2.83321 0.00004 0.00000 0.00010 0.00010 2.83331 R3 2.05752 0.00000 0.00003 -0.00001 0.00002 2.05755 R4 2.76223 0.00014 0.00016 0.00026 0.00042 2.76265 R5 2.05571 0.00002 -0.00005 0.00005 0.00000 2.05571 R6 2.53437 0.00011 -0.00020 0.00023 0.00003 2.53440 R7 2.05571 0.00002 -0.00005 0.00005 0.00000 2.05571 R8 2.83321 0.00004 0.00000 0.00010 0.00010 2.83331 R9 2.05753 0.00000 0.00003 -0.00001 0.00002 2.05755 R10 2.91554 0.00002 -0.00005 0.00016 0.00011 2.91565 R11 2.09921 -0.00005 -0.00021 -0.00004 -0.00026 2.09895 R12 2.09922 -0.00005 -0.00021 -0.00004 -0.00026 2.09896 R13 2.09921 -0.00005 -0.00021 -0.00004 -0.00026 2.09895 R14 2.09922 -0.00005 -0.00021 -0.00004 -0.00026 2.09896 A1 2.15284 0.00002 0.00003 0.00012 0.00015 2.15300 A2 2.12698 -0.00002 0.00025 -0.00022 0.00003 2.12701 A3 2.00336 0.00000 -0.00028 0.00010 -0.00018 2.00318 A4 2.11139 -0.00003 -0.00002 -0.00010 -0.00011 2.11128 A5 2.13116 0.00005 0.00034 0.00017 0.00051 2.13166 A6 2.04064 -0.00002 -0.00032 -0.00007 -0.00039 2.04025 A7 2.11139 -0.00003 -0.00002 -0.00009 -0.00011 2.11128 A8 2.04064 -0.00002 -0.00032 -0.00007 -0.00039 2.04025 A9 2.13116 0.00005 0.00034 0.00016 0.00050 2.13166 A10 2.15284 0.00002 0.00003 0.00013 0.00016 2.15300 A11 2.12698 -0.00002 0.00025 -0.00023 0.00002 2.12701 A12 2.00336 0.00000 -0.00028 0.00010 -0.00018 2.00318 A13 2.01895 0.00001 -0.00001 -0.00003 -0.00004 2.01891 A14 1.89321 -0.00002 0.00001 -0.00033 -0.00031 1.89289 A15 1.89316 -0.00002 0.00001 -0.00033 -0.00031 1.89284 A16 1.90494 -0.00001 -0.00018 -0.00002 -0.00021 1.90473 A17 1.90495 -0.00001 -0.00018 -0.00002 -0.00020 1.90475 A18 1.84031 0.00006 0.00040 0.00081 0.00121 1.84152 A19 2.01895 0.00001 -0.00001 -0.00003 -0.00004 2.01891 A20 1.89320 -0.00002 0.00001 -0.00032 -0.00031 1.89289 A21 1.89316 -0.00002 0.00001 -0.00033 -0.00031 1.89285 A22 1.90493 -0.00001 -0.00018 -0.00002 -0.00020 1.90473 A23 1.90495 -0.00001 -0.00018 -0.00002 -0.00020 1.90475 A24 1.84031 0.00006 0.00039 0.00081 0.00121 1.84152 D1 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 D2 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D3 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D4 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D5 0.00046 0.00000 0.00000 0.00001 0.00002 0.00048 D6 2.14677 -0.00003 -0.00024 -0.00029 -0.00053 2.14624 D7 -2.14585 0.00003 0.00024 0.00032 0.00056 -2.14528 D8 -3.14118 0.00000 0.00000 0.00001 0.00002 -3.14117 D9 -0.99487 -0.00003 -0.00024 -0.00029 -0.00053 -0.99540 D10 0.99570 0.00003 0.00024 0.00032 0.00056 0.99626 D11 -0.00021 0.00000 0.00000 -0.00001 -0.00001 -0.00021 D12 3.14138 0.00000 0.00000 -0.00001 -0.00001 3.14138 D13 3.14140 0.00000 0.00000 -0.00001 -0.00001 3.14139 D14 -0.00020 0.00000 0.00000 -0.00001 -0.00001 -0.00021 D15 -0.00005 0.00000 0.00000 0.00000 0.00001 -0.00005 D16 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D17 3.14154 0.00000 0.00000 0.00000 0.00000 3.14155 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D19 0.00049 0.00000 0.00000 0.00001 0.00001 0.00050 D20 2.14681 -0.00003 -0.00024 -0.00030 -0.00054 2.14627 D21 -2.14581 0.00003 0.00024 0.00032 0.00055 -2.14525 D22 -3.14115 0.00000 0.00000 0.00001 0.00001 -3.14115 D23 -0.99483 -0.00003 -0.00024 -0.00030 -0.00054 -0.99538 D24 0.99573 0.00003 0.00024 0.00031 0.00055 0.99629 D25 -0.00066 0.00000 0.00000 -0.00002 -0.00002 -0.00067 D26 -2.14076 0.00003 0.00013 0.00045 0.00059 -2.14018 D27 2.13942 -0.00003 -0.00014 -0.00049 -0.00063 2.13879 D28 -2.14078 0.00003 0.00013 0.00046 0.00059 -2.14019 D29 2.00230 0.00006 0.00027 0.00093 0.00120 2.00350 D30 -0.00070 0.00000 0.00000 -0.00002 -0.00002 -0.00072 D31 2.13941 -0.00003 -0.00014 -0.00049 -0.00062 2.13878 D32 -0.00070 0.00000 0.00000 -0.00002 -0.00002 -0.00072 D33 -2.00370 -0.00006 -0.00027 -0.00096 -0.00123 -2.00494 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.000772 0.001800 YES RMS Displacement 0.000281 0.001200 YES Predicted change in Energy=-3.718702D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3411 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.4993 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4617 -DE/DX = 0.0001 ! ! R5 R(2,8) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3411 -DE/DX = 0.0001 ! ! R7 R(3,9) 1.0878 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4993 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0888 -DE/DX = 0.0 ! ! R10 R(5,6) 1.5428 -DE/DX = 0.0 ! ! R11 R(5,11) 1.1109 -DE/DX = 0.0 ! ! R12 R(5,14) 1.1109 -DE/DX = 0.0 ! ! R13 R(6,12) 1.1109 -DE/DX = 0.0 ! ! R14 R(6,13) 1.1109 -DE/DX = 0.0 ! ! A1 A(2,1,6) 123.3489 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.8671 -DE/DX = 0.0 ! ! A3 A(6,1,7) 114.784 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.9737 -DE/DX = 0.0 ! ! A5 A(1,2,8) 122.1062 -DE/DX = 0.0001 ! ! A6 A(3,2,8) 116.9201 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.9737 -DE/DX = 0.0 ! ! A8 A(2,3,9) 116.92 -DE/DX = 0.0 ! ! A9 A(4,3,9) 122.1063 -DE/DX = 0.0001 ! ! A10 A(3,4,5) 123.3488 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.8672 -DE/DX = 0.0 ! ! A12 A(5,4,10) 114.784 -DE/DX = 0.0 ! ! A13 A(4,5,6) 115.6774 -DE/DX = 0.0 ! ! A14 A(4,5,11) 108.4728 -DE/DX = 0.0 ! ! A15 A(4,5,14) 108.4699 -DE/DX = 0.0 ! ! A16 A(6,5,11) 109.1448 -DE/DX = 0.0 ! ! A17 A(6,5,14) 109.1456 -DE/DX = 0.0 ! ! A18 A(11,5,14) 105.4418 -DE/DX = 0.0001 ! ! A19 A(1,6,5) 115.6775 -DE/DX = 0.0 ! ! A20 A(1,6,12) 108.4723 -DE/DX = 0.0 ! ! A21 A(1,6,13) 108.4701 -DE/DX = 0.0 ! ! A22 A(5,6,12) 109.1446 -DE/DX = 0.0 ! ! A23 A(5,6,13) 109.1458 -DE/DX = 0.0 ! ! A24 A(12,6,13) 105.442 -DE/DX = 0.0001 ! ! D1 D(6,1,2,3) -0.0012 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.9981 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.9982 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0011 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0263 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 123.0008 -DE/DX = 0.0 ! ! D7 D(2,1,6,13) -122.948 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -179.9766 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) -57.0021 -DE/DX = 0.0 ! ! D10 D(7,1,6,13) 57.0492 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -0.0118 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 179.988 -DE/DX = 0.0 ! ! D13 D(8,2,3,4) 179.9888 -DE/DX = 0.0 ! ! D14 D(8,2,3,9) -0.0114 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -0.0031 -DE/DX = 0.0 ! ! D16 D(2,3,4,10) -180.0 -DE/DX = 0.0 ! ! D17 D(9,3,4,5) 179.9972 -DE/DX = 0.0 ! ! D18 D(9,3,4,10) 0.0003 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.028 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 123.0032 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) -122.9457 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -179.9749 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) -56.9998 -DE/DX = 0.0 ! ! D24 D(10,4,5,14) 57.0514 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -0.0376 -DE/DX = 0.0 ! ! D26 D(4,5,6,12) -122.6567 -DE/DX = 0.0 ! ! D27 D(4,5,6,13) 122.5796 -DE/DX = 0.0 ! ! D28 D(11,5,6,1) -122.6575 -DE/DX = 0.0 ! ! D29 D(11,5,6,12) 114.7234 -DE/DX = 0.0001 ! ! D30 D(11,5,6,13) -0.0403 -DE/DX = 0.0 ! ! D31 D(14,5,6,1) 122.579 -DE/DX = 0.0 ! ! D32 D(14,5,6,12) -0.0401 -DE/DX = 0.0 ! ! D33 D(14,5,6,13) -114.8038 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.687898 0.049775 0.000127 2 6 0 -1.346965 0.072494 0.000440 3 6 0 -0.616042 1.338333 -0.000003 4 6 0 -1.266712 2.511048 -0.000972 5 6 0 -2.761712 2.624128 -0.001734 6 6 0 -3.533199 1.288033 -0.000656 7 1 0 -3.246981 -0.884516 0.000479 8 1 0 -0.753264 -0.839046 0.001041 9 1 0 0.470220 1.279825 0.000491 10 1 0 -0.737033 3.462319 -0.001314 11 1 0 -3.069816 3.223430 0.881388 12 1 0 -4.205379 1.254770 -0.884435 13 1 0 -4.205118 1.256020 0.883371 14 1 0 -3.069005 3.221554 -0.886415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341126 0.000000 3 C 2.439871 1.461710 0.000000 4 C 2.842118 2.439875 1.341131 0.000000 5 C 2.575411 2.917593 2.501434 1.499271 0.000000 6 C 1.499272 2.501431 2.917591 2.575409 1.542836 7 H 1.088794 2.127423 3.444255 3.930817 3.542043 8 H 2.129041 1.087835 2.181698 3.389212 4.003429 9 H 3.389208 2.181698 1.087836 2.129047 3.500362 10 H 3.930818 3.444261 2.127430 1.088796 2.191321 11 H 3.315805 3.697659 3.217367 2.130078 1.110853 12 H 2.130073 3.217346 3.697640 3.315797 2.176804 13 H 2.130047 3.217040 3.697106 3.315327 2.176822 14 H 3.315325 3.697095 3.217029 2.130044 1.110859 6 7 8 9 10 6 C 0.000000 7 H 2.191321 0.000000 8 H 3.500358 2.494132 0.000000 9 H 4.003427 4.301389 2.446738 0.000000 10 H 3.542043 5.019444 4.301396 2.494142 0.000000 11 H 2.176807 4.205069 4.758690 4.133453 2.505615 12 H 1.110854 2.505623 4.133429 4.758671 4.205068 13 H 1.110858 2.505876 4.133171 4.758028 4.204526 14 H 2.176821 4.204529 4.758014 4.133161 2.505886 11 12 13 14 11 H 0.000000 12 H 2.878064 0.000000 13 H 2.271480 1.767806 0.000000 14 H 1.767804 2.271472 2.878580 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.133637 -1.421054 -0.000055 2 6 0 1.283499 -0.730810 -0.000096 3 6 0 1.283448 0.730899 0.000089 4 6 0 0.133533 1.421065 0.000068 5 6 0 -1.217658 0.771375 -0.000209 6 6 0 -1.217602 -0.771461 0.000205 7 1 0 0.116699 -2.509716 -0.000162 8 1 0 2.253473 -1.223291 -0.000256 9 1 0 2.253389 1.223446 0.000247 10 1 0 0.116517 2.509727 0.000204 11 1 0 -1.783668 1.135904 0.883390 12 1 0 -1.783563 -1.136027 -0.883410 13 1 0 -1.782962 -1.135575 0.884396 14 1 0 -1.783027 1.135445 -0.884415 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0725745 4.9688856 2.5911660 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07145 -0.95381 -0.94935 -0.79843 -0.76041 Alpha occ. eigenvalues -- -0.63176 -0.58840 -0.57266 -0.53431 -0.51128 Alpha occ. eigenvalues -- -0.48457 -0.46051 -0.42808 -0.41701 -0.41375 Alpha occ. eigenvalues -- -0.32193 Alpha virt. eigenvalues -- 0.02194 0.08139 0.14678 0.15332 0.17131 Alpha virt. eigenvalues -- 0.18272 0.19647 0.21166 0.21650 0.21907 Alpha virt. eigenvalues -- 0.22156 0.22896 0.23278 0.23633 0.24189 Alpha virt. eigenvalues -- 0.24205 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07145 -0.95381 -0.94935 -0.79843 -0.76041 1 1 C 1S 0.36657 0.07028 -0.46929 0.03204 0.36134 2 1PX 0.00524 0.23096 -0.02848 0.31994 -0.01813 3 1PY 0.11766 0.03202 -0.00223 0.01517 -0.14636 4 1PZ 0.00001 -0.00002 -0.00001 -0.00006 -0.00001 5 2 C 1S 0.35154 0.40847 -0.26483 0.28543 -0.21214 6 1PX -0.12024 0.01721 0.10938 0.00258 -0.23555 7 1PY 0.04444 0.07199 0.18064 -0.18101 -0.24119 8 1PZ 0.00002 0.00001 0.00000 -0.00003 -0.00001 9 3 C 1S 0.35153 0.40838 0.26497 -0.28543 -0.21214 10 1PX -0.12024 0.01725 -0.10939 -0.00257 -0.23556 11 1PY -0.04445 -0.07205 0.18061 -0.18101 0.24118 12 1PZ -0.00001 -0.00001 0.00000 -0.00003 0.00001 13 4 C 1S 0.36657 0.07013 0.46931 -0.03203 0.36134 14 1PX 0.00525 0.23096 0.02856 -0.31994 -0.01814 15 1PY -0.11766 -0.03200 -0.00224 0.01515 0.14636 16 1PZ -0.00002 0.00002 -0.00001 -0.00006 0.00001 17 5 C 1S 0.37044 -0.39383 0.23462 0.35690 -0.14202 18 1PX 0.08177 0.07861 0.08396 -0.03543 0.19120 19 1PY -0.05291 0.07245 0.14146 0.19597 0.16570 20 1PZ 0.00003 -0.00002 0.00000 -0.00006 0.00001 21 6 C 1S 0.37044 -0.39376 -0.23474 -0.35690 -0.14201 22 1PX 0.08176 0.07864 -0.08395 0.03542 0.19121 23 1PY 0.05292 -0.07249 0.14144 0.19597 -0.16569 24 1PZ -0.00003 0.00002 0.00000 -0.00006 0.00000 25 7 H 1S 0.11733 0.01443 -0.21505 0.00125 0.25259 26 8 H 1S 0.10571 0.17944 -0.11321 0.17625 -0.15820 27 9 H 1S 0.10571 0.17940 0.11327 -0.17625 -0.15820 28 10 H 1S 0.11732 0.01436 0.21505 -0.00125 0.25259 29 11 H 1S 0.14158 -0.18645 0.10716 0.20499 -0.08949 30 12 H 1S 0.14158 -0.18641 -0.10722 -0.20498 -0.08949 31 13 H 1S 0.14159 -0.18639 -0.10721 -0.20498 -0.08947 32 14 H 1S 0.14159 -0.18642 0.10715 0.20498 -0.08947 6 7 8 9 10 O O O O O Eigenvalues -- -0.63176 -0.58840 -0.57266 -0.53431 -0.51128 1 1 C 1S -0.02606 -0.23863 0.00039 -0.02490 0.07542 2 1PX -0.02050 0.08688 -0.00004 0.41126 0.02861 3 1PY 0.35080 0.20782 -0.00031 0.03215 0.46103 4 1PZ 0.00003 0.00033 0.19973 -0.00009 0.00003 5 2 C 1S -0.03842 0.23706 -0.00038 -0.00590 0.02894 6 1PX -0.32839 0.19221 -0.00038 -0.21285 -0.32209 7 1PY 0.19145 -0.11179 0.00017 -0.34571 0.02552 8 1PZ 0.00004 0.00015 0.13122 -0.00005 0.00006 9 3 C 1S -0.03842 -0.23706 0.00038 -0.00590 -0.02893 10 1PX -0.32838 -0.19220 0.00038 -0.21288 0.32208 11 1PY -0.19147 -0.11180 0.00016 0.34570 0.02554 12 1PZ -0.00004 0.00015 0.13122 0.00006 0.00006 13 4 C 1S -0.02606 0.23863 -0.00039 -0.02489 -0.07542 14 1PX -0.02047 -0.08690 0.00004 0.41126 -0.02864 15 1PY -0.35080 0.20782 -0.00032 -0.03212 0.46103 16 1PZ -0.00004 0.00034 0.19973 0.00009 0.00005 17 5 C 1S -0.00950 -0.18890 0.00031 0.00272 -0.04302 18 1PX 0.22625 0.20504 -0.00043 -0.27617 -0.18576 19 1PY -0.15323 -0.06441 0.00024 -0.28712 0.01191 20 1PZ 0.00001 0.00093 0.52440 0.00006 -0.00012 21 6 C 1S -0.00950 0.18890 -0.00030 0.00272 0.04301 22 1PX 0.22624 -0.20503 0.00042 -0.27619 0.18575 23 1PY 0.15325 -0.06443 0.00024 0.28710 0.01191 24 1PZ -0.00002 0.00092 0.52440 -0.00006 -0.00013 25 7 H 1S -0.24088 -0.26601 0.00041 -0.04551 -0.30474 26 8 H 1S -0.26455 0.27007 -0.00050 -0.03188 -0.20255 27 9 H 1S -0.26455 -0.27007 0.00049 -0.03188 0.20255 28 10 H 1S -0.24088 0.26601 -0.00041 -0.04551 0.30474 29 11 H 1S -0.11647 -0.17434 0.28999 0.03579 0.05156 30 12 H 1S -0.11646 0.17434 -0.28999 0.03578 -0.05154 31 13 H 1S -0.11636 0.17525 0.28948 0.03569 -0.05162 32 14 H 1S -0.11635 -0.17525 -0.28948 0.03569 0.05161 11 12 13 14 15 O O O O O Eigenvalues -- -0.48457 -0.46051 -0.42808 -0.41701 -0.41375 1 1 C 1S 0.01805 0.00003 0.02752 -0.00932 -0.00003 2 1PX -0.10730 -0.00013 -0.37386 -0.02904 0.00004 3 1PY 0.03552 -0.00007 0.09777 0.31381 0.00001 4 1PZ 0.00000 -0.24353 0.00009 -0.00012 0.37709 5 2 C 1S -0.06510 0.00000 0.03672 -0.01112 0.00001 6 1PX 0.23979 0.00002 0.29520 0.02434 0.00008 7 1PY -0.26503 0.00019 0.01120 -0.35459 -0.00015 8 1PZ -0.00005 -0.11385 -0.00001 -0.00021 0.55465 9 3 C 1S -0.06510 0.00001 -0.03672 -0.01112 -0.00002 10 1PX 0.23978 0.00001 -0.29520 0.02431 -0.00007 11 1PY 0.26505 -0.00019 0.01117 0.35459 0.00000 12 1PZ 0.00006 0.11385 -0.00001 -0.00003 0.55465 13 4 C 1S 0.01805 0.00004 -0.02751 -0.00932 0.00003 14 1PX -0.10730 -0.00012 0.37386 -0.02901 -0.00005 15 1PY -0.03552 0.00005 0.09780 -0.31381 -0.00014 16 1PZ 0.00000 0.24353 0.00009 -0.00006 0.37709 17 5 C 1S 0.09150 0.00001 -0.01192 -0.00076 0.00002 18 1PX 0.31567 -0.00004 -0.39000 0.06306 0.00007 19 1PY -0.37495 -0.00013 -0.02927 0.39111 0.00004 20 1PZ 0.00005 0.49063 -0.00003 0.00019 -0.15978 21 6 C 1S 0.09150 0.00001 0.01192 -0.00076 -0.00002 22 1PX 0.31565 -0.00003 0.39001 0.06309 -0.00004 23 1PY 0.37497 0.00013 -0.02923 -0.39111 -0.00014 24 1PZ -0.00005 -0.49063 -0.00002 -0.00012 -0.15979 25 7 H 1S -0.01851 0.00011 -0.06180 -0.28561 -0.00006 26 8 H 1S 0.22231 -0.00004 0.24467 0.15148 0.00006 27 9 H 1S 0.22232 -0.00005 -0.24467 0.15147 0.00001 28 10 H 1S -0.01850 0.00009 0.06181 -0.28561 -0.00006 29 11 H 1S -0.16824 0.30567 0.14925 0.07982 -0.11095 30 12 H 1S -0.16823 0.30567 -0.14925 0.07977 0.11099 31 13 H 1S -0.16804 -0.30590 -0.14911 0.07951 -0.11096 32 14 H 1S -0.16804 -0.30590 0.14911 0.07946 0.11100 16 17 18 19 20 O V V V V Eigenvalues -- -0.32193 0.02194 0.08139 0.14678 0.15332 1 1 C 1S -0.00001 0.00000 0.00001 0.07103 -0.19168 2 1PX -0.00005 0.00008 -0.00003 -0.09300 0.40144 3 1PY 0.00004 -0.00006 0.00005 0.16021 -0.15583 4 1PZ -0.50412 0.55931 -0.42644 0.00007 -0.00005 5 2 C 1S 0.00000 0.00000 0.00000 0.03027 0.01403 6 1PX -0.00003 -0.00005 0.00006 0.02218 0.11314 7 1PY 0.00005 0.00005 -0.00007 0.19244 0.01561 8 1PZ -0.42017 -0.41785 0.55613 0.00000 -0.00002 9 3 C 1S 0.00000 0.00000 0.00000 -0.03027 0.01403 10 1PX -0.00003 0.00004 0.00006 -0.02220 0.11313 11 1PY -0.00006 0.00005 0.00007 0.19244 -0.01560 12 1PZ 0.42018 -0.41786 -0.55612 0.00000 0.00002 13 4 C 1S -0.00001 0.00000 0.00001 -0.07103 -0.19168 14 1PX -0.00005 -0.00008 -0.00003 0.09298 0.40142 15 1PY -0.00005 -0.00007 -0.00006 0.16021 0.15586 16 1PZ 0.50413 0.55931 0.42643 0.00008 0.00006 17 5 C 1S -0.00001 0.00003 -0.00001 -0.14008 0.13116 18 1PX 0.00002 0.00000 0.00000 0.09006 0.42609 19 1PY 0.00004 -0.00006 0.00002 0.59503 0.10890 20 1PZ -0.17216 -0.02268 0.00042 -0.00010 0.00010 21 6 C 1S -0.00002 -0.00003 -0.00001 0.14008 0.13116 22 1PX 0.00002 0.00000 0.00000 -0.09011 0.42611 23 1PY -0.00004 -0.00006 -0.00003 0.59502 -0.10887 24 1PZ 0.17216 -0.02268 -0.00042 -0.00010 -0.00009 25 7 H 1S 0.00001 -0.00001 -0.00001 0.16811 0.00617 26 8 H 1S 0.00001 -0.00001 -0.00002 0.06973 -0.16235 27 9 H 1S 0.00001 0.00002 -0.00002 -0.06973 -0.16235 28 10 H 1S 0.00001 0.00001 -0.00001 -0.16811 0.00617 29 11 H 1S -0.14080 -0.07762 -0.06659 -0.06039 0.11745 30 12 H 1S -0.14080 0.07762 -0.06659 0.06038 0.11745 31 13 H 1S 0.14089 -0.07765 0.06664 0.06031 0.11736 32 14 H 1S 0.14089 0.07765 0.06664 -0.06031 0.11736 21 22 23 24 25 V V V V V Eigenvalues -- 0.17131 0.18272 0.19647 0.21166 0.21650 1 1 C 1S 0.10776 -0.15065 -0.00004 0.35831 -0.07714 2 1PX -0.18591 0.35419 0.00014 0.15046 0.07228 3 1PY 0.16086 0.01708 0.00000 0.18588 0.35122 4 1PZ 0.00000 -0.00003 -0.07130 0.00000 -0.00016 5 2 C 1S 0.19916 0.14115 -0.00006 -0.09579 -0.20531 6 1PX -0.05254 0.12066 0.00008 0.43972 -0.00827 7 1PY 0.39412 0.39395 -0.00002 0.06831 0.10521 8 1PZ 0.00007 0.00004 0.02317 -0.00005 0.00011 9 3 C 1S -0.19916 -0.14115 0.00006 -0.09583 -0.20533 10 1PX 0.05251 -0.12068 -0.00008 0.43974 -0.00826 11 1PY 0.39412 0.39394 -0.00002 -0.06829 -0.10522 12 1PZ 0.00007 0.00004 0.02317 0.00005 -0.00011 13 4 C 1S -0.10776 0.15065 0.00004 0.35834 -0.07713 14 1PX 0.18591 -0.35420 -0.00015 0.15049 0.07232 15 1PY 0.16087 0.01705 0.00001 -0.18588 -0.35122 16 1PZ 0.00000 -0.00002 -0.07130 -0.00001 0.00015 17 5 C 1S 0.25096 -0.11306 -0.00007 -0.07997 -0.20930 18 1PX 0.30501 -0.31937 -0.00031 -0.10781 0.08388 19 1PY -0.23319 -0.09950 0.00008 -0.04758 -0.08415 20 1PZ 0.00025 -0.00019 0.44605 -0.00009 -0.00129 21 6 C 1S -0.25096 0.11306 0.00007 -0.07996 -0.20929 22 1PX -0.30498 0.31937 0.00030 -0.10781 0.08388 23 1PY -0.23321 -0.09947 0.00008 0.04758 0.08416 24 1PZ 0.00024 -0.00018 0.44605 0.00010 0.00130 25 7 H 1S 0.08553 0.17107 0.00003 -0.09180 0.37523 26 8 H 1S 0.09008 -0.05950 -0.00003 -0.27875 0.20304 27 9 H 1S -0.09008 0.05950 0.00003 -0.27872 0.20306 28 10 H 1S -0.08553 -0.17107 -0.00004 -0.09181 0.37522 29 11 H 1S 0.04667 -0.04682 -0.38433 0.02005 0.19107 30 12 H 1S -0.04667 0.04682 0.38433 0.02005 0.19107 31 13 H 1S -0.04685 0.04702 -0.38433 0.01993 0.18899 32 14 H 1S 0.04685 -0.04702 0.38433 0.01995 0.18900 26 27 28 29 30 V V V V V Eigenvalues -- 0.21907 0.22156 0.22896 0.23278 0.23633 1 1 C 1S 0.00017 -0.30100 -0.20270 -0.13926 -0.20729 2 1PX -0.00027 -0.20575 0.03143 0.11698 -0.13369 3 1PY -0.00100 -0.04277 0.24005 0.26263 0.17102 4 1PZ -0.06859 0.00001 0.00001 0.00001 0.00003 5 2 C 1S 0.00060 0.37401 0.09856 -0.29238 0.00423 6 1PX -0.00004 -0.08423 0.09746 -0.11968 -0.11811 7 1PY -0.00031 -0.13221 -0.09813 -0.08861 -0.16667 8 1PZ 0.03487 -0.00001 -0.00002 0.00000 -0.00001 9 3 C 1S 0.00058 -0.37400 0.09854 0.29238 -0.00424 10 1PX -0.00003 0.08420 0.09745 0.11969 0.11812 11 1PY 0.00032 -0.13221 0.09814 -0.08860 -0.16668 12 1PZ -0.03487 -0.00001 0.00002 0.00000 -0.00002 13 4 C 1S 0.00017 0.30099 -0.20270 0.13926 0.20729 14 1PX -0.00026 0.20574 0.03146 -0.11700 0.13369 15 1PY 0.00099 -0.04271 -0.24006 0.26261 0.17102 16 1PZ 0.06859 0.00001 -0.00002 0.00002 0.00003 17 5 C 1S 0.00061 -0.19084 0.24595 -0.17580 0.33509 18 1PX -0.00011 0.05484 -0.12159 0.09306 -0.18604 19 1PY 0.00012 0.00067 0.15896 -0.12614 -0.01007 20 1PZ -0.47920 0.00005 -0.00005 0.00002 -0.00005 21 6 C 1S 0.00061 0.19085 0.24596 0.17580 -0.33507 22 1PX -0.00012 -0.05483 -0.12158 -0.09305 0.18603 23 1PY -0.00012 0.00066 -0.15897 -0.12615 -0.01007 24 1PZ 0.47921 0.00004 0.00006 0.00003 -0.00005 25 7 H 1S -0.00103 0.18645 0.35216 0.31446 0.26582 26 8 H 1S -0.00053 -0.27804 -0.18824 0.26398 0.02000 27 9 H 1S -0.00052 0.27808 -0.18822 -0.26399 -0.01998 28 10 H 1S -0.00103 -0.18648 0.35217 -0.31445 -0.26581 29 11 H 1S 0.36305 0.15695 -0.23610 0.18202 -0.27398 30 12 H 1S 0.36306 -0.15696 -0.23610 -0.18201 0.27396 31 13 H 1S -0.36419 -0.15698 -0.23606 -0.18197 0.27396 32 14 H 1S -0.36418 0.15699 -0.23605 0.18196 -0.27397 31 32 V V Eigenvalues -- 0.24189 0.24205 1 1 C 1S 0.15168 0.12756 2 1PX 0.07811 0.27279 3 1PY 0.28738 -0.00762 4 1PZ 0.00002 -0.00004 5 2 C 1S -0.06373 -0.31228 6 1PX 0.45504 -0.05261 7 1PY -0.14390 0.23847 8 1PZ -0.00005 0.00004 9 3 C 1S 0.06410 -0.31219 10 1PX -0.45496 -0.05315 11 1PY -0.14364 -0.23864 12 1PZ -0.00005 -0.00004 13 4 C 1S -0.15183 0.12736 14 1PX -0.07846 0.27268 15 1PY 0.28737 0.00798 16 1PZ 0.00003 0.00004 17 5 C 1S 0.06971 0.22624 18 1PX 0.11684 -0.06693 19 1PY -0.04580 0.13615 20 1PZ 0.00000 -0.00005 21 6 C 1S -0.06999 0.22617 22 1PX -0.11675 -0.06707 23 1PY -0.04564 -0.13621 24 1PZ 0.00001 0.00005 25 7 H 1S 0.13102 -0.08323 26 8 H 1S -0.34424 0.32770 27 9 H 1S 0.34384 0.32811 28 10 H 1S -0.13092 -0.08337 29 11 H 1S 0.01337 -0.17811 30 12 H 1S -0.01315 -0.17813 31 13 H 1S -0.01310 -0.17813 32 14 H 1S 0.01331 -0.17809 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11247 2 1PX -0.01003 0.97385 3 1PY -0.06066 0.00677 1.05131 4 1PZ -0.00001 0.00000 0.00000 0.99108 5 2 C 1S 0.32208 0.42452 0.27427 -0.00002 1.10258 6 1PX -0.44661 -0.40959 -0.32980 0.00011 0.06315 7 1PY -0.25066 -0.32472 -0.07065 -0.00009 -0.02556 8 1PZ 0.00001 0.00011 -0.00008 0.94982 -0.00001 9 3 C 1S 0.00175 -0.00177 -0.01020 0.00000 0.26248 10 1PX 0.00653 0.01109 -0.01024 -0.00001 -0.01220 11 1PY 0.00402 0.01979 0.01657 0.00000 -0.47390 12 1PZ 0.00000 0.00001 0.00001 -0.00836 -0.00006 13 4 C 1S -0.02616 0.01089 -0.01827 0.00000 0.00175 14 1PX 0.01089 -0.03142 0.00833 0.00005 -0.00177 15 1PY 0.01827 -0.00833 0.01083 0.00003 0.01020 16 1PZ 0.00000 -0.00005 0.00002 -0.26272 0.00000 17 5 C 1S 0.00295 -0.00121 -0.00766 0.00000 -0.02569 18 1PX -0.00706 0.01157 0.00752 -0.00001 -0.02292 19 1PY 0.00331 -0.01653 0.02034 0.00002 0.01191 20 1PZ 0.00001 0.00000 -0.00001 0.02359 -0.00001 21 6 C 1S 0.23174 -0.37844 0.21379 0.00008 0.00135 22 1PX 0.44976 -0.56677 0.33506 0.00013 -0.00916 23 1PY -0.18185 0.27387 -0.05273 -0.00004 -0.00205 24 1PZ -0.00010 0.00015 -0.00009 0.15435 0.00000 25 7 H 1S 0.56955 -0.01266 -0.80054 -0.00008 -0.01876 26 8 H 1S -0.01946 -0.01052 -0.01494 0.00000 0.57130 27 9 H 1S 0.03734 0.04621 0.02669 -0.00002 -0.01851 28 10 H 1S 0.01054 -0.00390 0.00475 0.00000 0.04853 29 11 H 1S 0.02166 -0.02970 0.01607 0.02511 0.00517 30 12 H 1S -0.00225 -0.00184 -0.00358 -0.03896 0.02259 31 13 H 1S -0.00224 -0.00183 -0.00359 0.03898 0.02257 32 14 H 1S 0.02162 -0.02966 0.01605 -0.02511 0.00517 6 7 8 9 10 6 1PX 1.04255 7 1PY -0.03174 0.99229 8 1PZ -0.00001 0.00000 1.02873 9 3 C 1S -0.01223 0.47390 0.00006 1.10258 10 1PX 0.08337 -0.00324 0.00000 0.06314 1.04254 11 1PY 0.00330 -0.67763 -0.00012 0.02557 0.03174 12 1PZ 0.00001 -0.00012 0.27070 0.00001 0.00001 13 4 C 1S 0.00653 -0.00402 0.00000 0.32208 -0.44663 14 1PX 0.01110 -0.01979 -0.00001 0.42454 -0.40964 15 1PY 0.01024 0.01657 0.00001 -0.27424 0.32978 16 1PZ 0.00001 0.00000 -0.00836 0.00001 -0.00009 17 5 C 1S 0.01441 -0.01343 0.00002 0.00135 0.01195 18 1PX 0.00280 -0.02901 0.00000 -0.00917 0.03000 19 1PY -0.01851 -0.01845 -0.00004 0.00205 0.01699 20 1PZ 0.00001 -0.00001 -0.00666 0.00000 0.00001 21 6 C 1S 0.01195 -0.00412 -0.00001 -0.02569 0.01441 22 1PX 0.03000 0.01278 -0.00001 -0.02292 0.00280 23 1PY -0.01699 0.00748 0.00000 -0.01191 0.01852 24 1PZ -0.00001 0.00001 -0.07258 0.00001 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0.01653 0.02034 24 1PZ 0.00000 -0.00666 -0.00001 0.00000 -0.00001 25 7 H 1S -0.07786 -0.00001 0.01054 -0.00390 -0.00475 26 8 H 1S 0.02301 0.00000 0.03734 0.04622 -0.02669 27 9 H 1S 0.36297 0.00012 -0.01946 -0.01052 0.01494 28 10 H 1S -0.00664 0.00000 0.56955 -0.01272 0.80054 29 11 H 1S 0.01732 -0.09577 -0.00225 -0.00184 0.00358 30 12 H 1S -0.00183 -0.00165 0.02166 -0.02970 -0.01607 31 13 H 1S -0.00183 0.00167 0.02162 -0.02965 -0.01605 32 14 H 1S 0.01728 0.09582 -0.00224 -0.00184 0.00359 16 17 18 19 20 16 1PZ 0.99108 17 5 C 1S -0.00008 1.08214 18 1PX -0.00013 -0.04185 1.03492 19 1PY -0.00005 0.01908 -0.03019 0.99709 20 1PZ 0.15435 -0.00002 -0.00002 0.00002 1.14178 21 6 C 1S 0.00000 0.20162 0.03429 -0.44148 0.00012 22 1PX 0.00001 0.03426 0.08712 -0.03384 0.00000 23 1PY 0.00002 0.44149 0.03390 -0.74285 0.00022 24 1PZ 0.02359 -0.00012 0.00000 0.00022 0.06033 25 7 H 1S 0.00000 0.03337 0.00262 -0.06592 0.00002 26 8 H 1S 0.00002 0.00947 0.00601 -0.00335 0.00000 27 9 H 1S 0.00000 0.04503 0.07871 0.03043 0.00002 28 10 H 1S 0.00010 -0.02293 -0.02967 -0.00648 -0.00001 29 11 H 1S 0.03896 0.50333 -0.41288 0.25774 0.68768 30 12 H 1S -0.02511 -0.00603 -0.00518 0.00620 0.00921 31 13 H 1S 0.02511 -0.00601 -0.00516 0.00619 -0.00922 32 14 H 1S -0.03898 0.50332 -0.41239 0.25738 -0.68811 21 22 23 24 25 21 6 C 1S 1.08214 22 1PX -0.04185 1.03492 23 1PY -0.01909 0.03019 0.99709 24 1PZ 0.00002 0.00002 0.00002 1.14178 25 7 H 1S -0.02293 -0.02967 0.00648 0.00001 0.86695 26 8 H 1S 0.04503 0.07871 -0.03043 -0.00002 -0.01568 27 9 H 1S 0.00947 0.00601 0.00335 0.00000 -0.01303 28 10 H 1S 0.03337 0.00261 0.06592 -0.00002 0.01217 29 11 H 1S -0.00603 -0.00518 -0.00620 -0.00921 -0.00626 30 12 H 1S 0.50333 -0.41285 -0.25777 -0.68769 -0.00133 31 13 H 1S 0.50332 -0.41238 -0.25741 0.68810 -0.00130 32 14 H 1S -0.00601 -0.00516 -0.00619 0.00922 -0.00625 26 27 28 29 30 26 8 H 1S 0.85896 27 9 H 1S -0.01191 0.85896 28 10 H 1S -0.01303 -0.01568 0.86695 29 11 H 1S 0.00571 -0.00564 -0.00133 0.86166 30 12 H 1S -0.00564 0.00571 -0.00626 0.04067 0.86166 31 13 H 1S -0.00563 0.00570 -0.00625 -0.02762 0.02324 32 14 H 1S 0.00570 -0.00563 -0.00130 0.02324 -0.02762 31 32 31 13 H 1S 0.86165 32 14 H 1S 0.04073 0.86165 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11247 2 1PX 0.00000 0.97385 3 1PY 0.00000 0.00000 1.05131 4 1PZ 0.00000 0.00000 0.00000 0.99108 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10258 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.04255 7 1PY 0.00000 0.99229 8 1PZ 0.00000 0.00000 1.02873 9 3 C 1S 0.00000 0.00000 0.00000 1.10258 10 1PX 0.00000 0.00000 0.00000 0.00000 1.04254 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.99230 12 1PZ 0.00000 1.02873 13 4 C 1S 0.00000 0.00000 1.11247 14 1PX 0.00000 0.00000 0.00000 0.97385 15 1PY 0.00000 0.00000 0.00000 0.00000 1.05131 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.99108 17 5 C 1S 0.00000 1.08214 18 1PX 0.00000 0.00000 1.03492 19 1PY 0.00000 0.00000 0.00000 0.99709 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.14178 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.08214 22 1PX 0.00000 1.03492 23 1PY 0.00000 0.00000 0.99709 24 1PZ 0.00000 0.00000 0.00000 1.14178 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86695 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.85896 27 9 H 1S 0.00000 0.85896 28 10 H 1S 0.00000 0.00000 0.86695 29 11 H 1S 0.00000 0.00000 0.00000 0.86166 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86166 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 31 13 H 1S 0.86165 32 14 H 1S 0.00000 0.86165 Gross orbital populations: 1 1 1 C 1S 1.11247 2 1PX 0.97385 3 1PY 1.05131 4 1PZ 0.99108 5 2 C 1S 1.10258 6 1PX 1.04255 7 1PY 0.99229 8 1PZ 1.02873 9 3 C 1S 1.10258 10 1PX 1.04254 11 1PY 0.99230 12 1PZ 1.02873 13 4 C 1S 1.11247 14 1PX 0.97385 15 1PY 1.05131 16 1PZ 0.99108 17 5 C 1S 1.08214 18 1PX 1.03492 19 1PY 0.99709 20 1PZ 1.14178 21 6 C 1S 1.08214 22 1PX 1.03492 23 1PY 0.99709 24 1PZ 1.14178 25 7 H 1S 0.86695 26 8 H 1S 0.85896 27 9 H 1S 0.85896 28 10 H 1S 0.86695 29 11 H 1S 0.86166 30 12 H 1S 0.86166 31 13 H 1S 0.86165 32 14 H 1S 0.86165 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.128706 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.166149 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.166149 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.128705 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.255919 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.255918 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.866951 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858965 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.858965 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.866951 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861660 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861660 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.861651 0.000000 14 H 0.000000 0.861650 Mulliken charges: 1 1 C -0.128706 2 C -0.166149 3 C -0.166149 4 C -0.128705 5 C -0.255919 6 C -0.255918 7 H 0.133049 8 H 0.141035 9 H 0.141035 10 H 0.133049 11 H 0.138340 12 H 0.138340 13 H 0.138349 14 H 0.138350 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.004343 2 C -0.025114 3 C -0.025114 4 C 0.004343 5 C 0.020770 6 C 0.020771 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8444 Y= 0.0000 Z= 0.0000 Tot= 0.8444 N-N= 1.326255273545D+02 E-N=-2.257197003109D+02 KE=-1.967253318485D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.071446 -1.079931 2 O -0.953807 -0.963453 3 O -0.949349 -0.950590 4 O -0.798434 -0.790397 5 O -0.760410 -0.751762 6 O -0.631763 -0.617144 7 O -0.588400 -0.618627 8 O -0.572665 -0.574426 9 O -0.534306 -0.461581 10 O -0.511280 -0.498054 11 O -0.484569 -0.473055 12 O -0.460508 -0.478087 13 O -0.428077 -0.412366 14 O -0.417006 -0.408644 15 O -0.413748 -0.414130 16 O -0.321932 -0.344019 17 V 0.021941 -0.264830 18 V 0.081393 -0.224237 19 V 0.146785 -0.178854 20 V 0.153324 -0.187398 21 V 0.171309 -0.182272 22 V 0.182715 -0.160284 23 V 0.196470 -0.237321 24 V 0.211661 -0.179235 25 V 0.216504 -0.223721 26 V 0.219073 -0.211388 27 V 0.221559 -0.227489 28 V 0.228963 -0.227934 29 V 0.232780 -0.216087 30 V 0.236328 -0.211997 31 V 0.241890 -0.158230 32 V 0.242055 -0.192535 Total kinetic energy from orbitals=-1.967253318485D+01 1|1| IMPERIAL COLLEGE-CHWS-137|FOpt|RPM6|ZDO|C6H8|BT1215|04-Mar-2018|0 ||# opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop =full||Title Card Required||0,1|C,-2.6878982181,0.0497754343,0.0001272 719|C,-1.3469645642,0.0724943047,0.000439896|C,-0.6160419604,1.3383327 33,-0.0000034648|C,-1.2667115265,2.5110482051,-0.0009716425|C,-2.76171 15965,2.6241279775,-0.0017335418|C,-3.5331992146,1.2880330217,-0.00065 62049|H,-3.246980906,-0.8845155471,0.000479141|H,-0.7532637506,-0.8390 455558,0.0010405999|H,0.470219638,1.2798250542,0.0004911775|H,-0.73703 28313,3.4623190551,-0.0013136556|H,-3.0698157894,3.2234301052,0.881388 0601|H,-4.2053792644,1.2547704734,-0.8844345206|H,-4.2051183647,1.2560 19653,0.8833712583|H,-3.0690046513,3.2215536557,-0.8864152145||Version =EM64W-G09RevD.01|State=1-A|HF=0.0317119|RMSD=4.410e-009|RMSF=8.001e-0 05|Dipole=-0.2877117,0.166131,-0.0001902|PG=C01 [X(C6H8)]||@ A HARD FALL SHOULD MEAN A HIGH BOUNCE IF ONE IS MADE OF THE RIGHT MATERIAL. -- THE CHEMIST ANALYST, MARCH 1950 Job cpu time: 0 days 0 hours 2 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 04 20:24:51 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Cyclohexadiene Opt PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.6878982181,0.0497754343,0.0001272719 C,0,-1.3469645642,0.0724943047,0.000439896 C,0,-0.6160419604,1.338332733,-0.0000034648 C,0,-1.2667115265,2.5110482051,-0.0009716425 C,0,-2.7617115965,2.6241279775,-0.0017335418 C,0,-3.5331992146,1.2880330217,-0.0006562049 H,0,-3.246980906,-0.8845155471,0.000479141 H,0,-0.7532637506,-0.8390455558,0.0010405999 H,0,0.470219638,1.2798250542,0.0004911775 H,0,-0.7370328313,3.4623190551,-0.0013136556 H,0,-3.0698157894,3.2234301052,0.8813880601 H,0,-4.2053792644,1.2547704734,-0.8844345206 H,0,-4.2051183647,1.256019653,0.8833712583 H,0,-3.0690046513,3.2215536557,-0.8864152145 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3411 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4993 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0888 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4617 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0878 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3411 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0878 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4993 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0888 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.5428 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.1109 calculate D2E/DX2 analytically ! ! R12 R(5,14) 1.1109 calculate D2E/DX2 analytically ! ! R13 R(6,12) 1.1109 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.1109 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 123.3489 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.8671 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 114.784 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.9737 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 122.1062 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 116.9201 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.9737 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 116.92 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 122.1063 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 123.3488 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.8672 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 114.784 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 115.6774 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 108.4728 calculate D2E/DX2 analytically ! ! A15 A(4,5,14) 108.4699 calculate D2E/DX2 analytically ! ! A16 A(6,5,11) 109.1448 calculate D2E/DX2 analytically ! ! A17 A(6,5,14) 109.1456 calculate D2E/DX2 analytically ! ! A18 A(11,5,14) 105.4418 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 115.6775 calculate D2E/DX2 analytically ! ! A20 A(1,6,12) 108.4723 calculate D2E/DX2 analytically ! ! A21 A(1,6,13) 108.4701 calculate D2E/DX2 analytically ! ! A22 A(5,6,12) 109.1446 calculate D2E/DX2 analytically ! ! A23 A(5,6,13) 109.1458 calculate D2E/DX2 analytically ! ! A24 A(12,6,13) 105.442 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0012 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.9981 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.9982 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0011 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0263 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 123.0008 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,13) -122.948 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) -179.9766 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) -57.0021 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,13) 57.0492 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -0.0118 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 179.988 calculate D2E/DX2 analytically ! ! D13 D(8,2,3,4) 179.9888 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,9) -0.0114 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) -0.0031 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,10) -180.0 calculate D2E/DX2 analytically ! ! D17 D(9,3,4,5) 179.9972 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,10) 0.0003 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 0.028 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,11) 123.0032 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,14) -122.9457 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,6) -179.9749 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,11) -56.9998 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,14) 57.0514 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,1) -0.0376 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,12) -122.6567 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,13) 122.5796 calculate D2E/DX2 analytically ! ! D28 D(11,5,6,1) -122.6575 calculate D2E/DX2 analytically ! ! D29 D(11,5,6,12) 114.7234 calculate D2E/DX2 analytically ! ! D30 D(11,5,6,13) -0.0403 calculate D2E/DX2 analytically ! ! D31 D(14,5,6,1) 122.579 calculate D2E/DX2 analytically ! ! D32 D(14,5,6,12) -0.0401 calculate D2E/DX2 analytically ! ! D33 D(14,5,6,13) -114.8038 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 -2.687898 0.049775 0.000127 2 6 0 -1.346965 0.072494 0.000440 3 6 0 -0.616042 1.338333 -0.000003 4 6 0 -1.266712 2.511048 -0.000972 5 6 0 -2.761712 2.624128 -0.001734 6 6 0 -3.533199 1.288033 -0.000656 7 1 0 -3.246981 -0.884516 0.000479 8 1 0 -0.753264 -0.839046 0.001041 9 1 0 0.470220 1.279825 0.000491 10 1 0 -0.737033 3.462319 -0.001314 11 1 0 -3.069816 3.223430 0.881388 12 1 0 -4.205379 1.254770 -0.884435 13 1 0 -4.205118 1.256020 0.883371 14 1 0 -3.069005 3.221554 -0.886415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341126 0.000000 3 C 2.439871 1.461710 0.000000 4 C 2.842118 2.439875 1.341131 0.000000 5 C 2.575411 2.917593 2.501434 1.499271 0.000000 6 C 1.499272 2.501431 2.917591 2.575409 1.542836 7 H 1.088794 2.127423 3.444255 3.930817 3.542043 8 H 2.129041 1.087835 2.181698 3.389212 4.003429 9 H 3.389208 2.181698 1.087836 2.129047 3.500362 10 H 3.930818 3.444261 2.127430 1.088796 2.191321 11 H 3.315805 3.697659 3.217367 2.130078 1.110853 12 H 2.130073 3.217346 3.697640 3.315797 2.176804 13 H 2.130047 3.217040 3.697106 3.315327 2.176822 14 H 3.315325 3.697095 3.217029 2.130044 1.110859 6 7 8 9 10 6 C 0.000000 7 H 2.191321 0.000000 8 H 3.500358 2.494132 0.000000 9 H 4.003427 4.301389 2.446738 0.000000 10 H 3.542043 5.019444 4.301396 2.494142 0.000000 11 H 2.176807 4.205069 4.758690 4.133453 2.505615 12 H 1.110854 2.505623 4.133429 4.758671 4.205068 13 H 1.110858 2.505876 4.133171 4.758028 4.204526 14 H 2.176821 4.204529 4.758014 4.133161 2.505886 11 12 13 14 11 H 0.000000 12 H 2.878064 0.000000 13 H 2.271480 1.767806 0.000000 14 H 1.767804 2.271472 2.878580 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.133637 -1.421054 -0.000055 2 6 0 1.283499 -0.730810 -0.000096 3 6 0 1.283448 0.730899 0.000089 4 6 0 0.133533 1.421065 0.000068 5 6 0 -1.217658 0.771375 -0.000209 6 6 0 -1.217602 -0.771461 0.000205 7 1 0 0.116699 -2.509716 -0.000162 8 1 0 2.253473 -1.223291 -0.000256 9 1 0 2.253389 1.223446 0.000247 10 1 0 0.116517 2.509727 0.000204 11 1 0 -1.783668 1.135904 0.883390 12 1 0 -1.783563 -1.136027 -0.883410 13 1 0 -1.782962 -1.135575 0.884396 14 1 0 -1.783027 1.135445 -0.884415 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0725745 4.9688856 2.5911660 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.252536746721 -2.685402357533 -0.000104394502 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 2.425461625703 -1.381031371161 -0.000182007559 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 2.425365664123 1.381199448386 0.000167856712 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 0.252340632802 2.685422871656 0.000128292938 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -2.301040067358 1.457688327649 -0.000394929299 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -2.300933823255 -1.457849755390 0.000387326612 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 0.220528290164 -4.742676561637 -0.000305890628 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 4.258445936100 -2.311685092685 -0.000483890861 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 4.258287925779 2.311978667677 0.000465917273 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 0.220184330260 4.742697067048 0.000384711784 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 -3.370643249083 2.146548220032 1.669364709879 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 -3.370445894222 -2.146780038740 -1.669403267798 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 -3.369309628344 -2.145925588916 1.671266078332 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -3.369432383064 2.145680345580 -1.671301237386 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.6255273545 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Cyclohexadiene Opt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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) = 0.317118951010E-01 A.U. after 2 cycles NFock= 1 Conv=0.52D-09 -V/T= 1.0016 Range of M.O.s used for correlation: 1 32 NBasis= 32 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 32 NOA= 16 NOB= 16 NVA= 16 NVB= 16 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876893. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 45 RMS=3.00D-01 Max=3.30D+00 NDo= 45 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=4.19D-02 Max=2.59D-01 NDo= 45 LinEq1: Iter= 2 NonCon= 45 RMS=8.36D-03 Max=4.97D-02 NDo= 45 LinEq1: Iter= 3 NonCon= 45 RMS=1.05D-03 Max=6.94D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 45 RMS=8.40D-05 Max=4.59D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 45 RMS=1.25D-05 Max=6.33D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 41 RMS=1.61D-06 Max=8.15D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 17 RMS=2.12D-07 Max=1.15D-06 NDo= 45 LinEq1: Iter= 8 NonCon= 1 RMS=2.66D-08 Max=1.39D-07 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=3.16D-09 Max=1.32D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 45.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07145 -0.95381 -0.94935 -0.79843 -0.76041 Alpha occ. eigenvalues -- -0.63176 -0.58840 -0.57266 -0.53431 -0.51128 Alpha occ. eigenvalues -- -0.48457 -0.46051 -0.42808 -0.41701 -0.41375 Alpha occ. eigenvalues -- -0.32193 Alpha virt. eigenvalues -- 0.02194 0.08139 0.14678 0.15332 0.17131 Alpha virt. eigenvalues -- 0.18272 0.19647 0.21166 0.21650 0.21907 Alpha virt. eigenvalues -- 0.22156 0.22896 0.23278 0.23633 0.24189 Alpha virt. eigenvalues -- 0.24205 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07145 -0.95381 -0.94935 -0.79843 -0.76041 1 1 C 1S 0.36657 0.07028 -0.46929 0.03204 0.36134 2 1PX 0.00524 0.23096 -0.02848 0.31994 -0.01813 3 1PY 0.11766 0.03202 -0.00223 0.01517 -0.14636 4 1PZ 0.00001 -0.00002 -0.00001 -0.00006 -0.00001 5 2 C 1S 0.35154 0.40847 -0.26483 0.28543 -0.21214 6 1PX -0.12024 0.01721 0.10938 0.00258 -0.23555 7 1PY 0.04444 0.07199 0.18064 -0.18101 -0.24119 8 1PZ 0.00002 0.00001 0.00000 -0.00003 -0.00001 9 3 C 1S 0.35153 0.40838 0.26497 -0.28543 -0.21214 10 1PX -0.12024 0.01725 -0.10939 -0.00257 -0.23556 11 1PY -0.04445 -0.07205 0.18061 -0.18101 0.24118 12 1PZ -0.00001 -0.00001 0.00000 -0.00003 0.00001 13 4 C 1S 0.36657 0.07013 0.46931 -0.03203 0.36134 14 1PX 0.00525 0.23096 0.02856 -0.31994 -0.01814 15 1PY -0.11766 -0.03200 -0.00224 0.01515 0.14636 16 1PZ -0.00002 0.00002 -0.00001 -0.00006 0.00001 17 5 C 1S 0.37044 -0.39383 0.23462 0.35690 -0.14202 18 1PX 0.08177 0.07861 0.08396 -0.03543 0.19120 19 1PY -0.05291 0.07245 0.14146 0.19597 0.16570 20 1PZ 0.00003 -0.00002 0.00000 -0.00006 0.00001 21 6 C 1S 0.37044 -0.39376 -0.23474 -0.35690 -0.14201 22 1PX 0.08176 0.07864 -0.08395 0.03542 0.19121 23 1PY 0.05292 -0.07249 0.14144 0.19597 -0.16569 24 1PZ -0.00003 0.00002 0.00000 -0.00006 0.00000 25 7 H 1S 0.11733 0.01443 -0.21505 0.00125 0.25259 26 8 H 1S 0.10571 0.17944 -0.11321 0.17625 -0.15820 27 9 H 1S 0.10571 0.17940 0.11327 -0.17625 -0.15820 28 10 H 1S 0.11732 0.01436 0.21505 -0.00125 0.25259 29 11 H 1S 0.14158 -0.18645 0.10716 0.20499 -0.08949 30 12 H 1S 0.14158 -0.18641 -0.10722 -0.20498 -0.08949 31 13 H 1S 0.14159 -0.18639 -0.10721 -0.20498 -0.08947 32 14 H 1S 0.14159 -0.18642 0.10715 0.20498 -0.08947 6 7 8 9 10 O O O O O Eigenvalues -- -0.63176 -0.58840 -0.57266 -0.53431 -0.51128 1 1 C 1S -0.02606 -0.23863 0.00039 -0.02490 0.07542 2 1PX -0.02050 0.08688 -0.00004 0.41126 0.02861 3 1PY 0.35080 0.20782 -0.00031 0.03215 0.46103 4 1PZ 0.00003 0.00033 0.19973 -0.00009 0.00003 5 2 C 1S -0.03842 0.23706 -0.00038 -0.00590 0.02894 6 1PX -0.32839 0.19221 -0.00038 -0.21285 -0.32209 7 1PY 0.19145 -0.11179 0.00017 -0.34571 0.02552 8 1PZ 0.00004 0.00015 0.13122 -0.00005 0.00006 9 3 C 1S -0.03842 -0.23706 0.00038 -0.00590 -0.02893 10 1PX -0.32838 -0.19220 0.00038 -0.21288 0.32208 11 1PY -0.19147 -0.11180 0.00016 0.34570 0.02554 12 1PZ -0.00004 0.00015 0.13122 0.00006 0.00006 13 4 C 1S -0.02606 0.23863 -0.00039 -0.02489 -0.07542 14 1PX -0.02047 -0.08690 0.00004 0.41126 -0.02864 15 1PY -0.35080 0.20782 -0.00032 -0.03212 0.46103 16 1PZ -0.00004 0.00034 0.19973 0.00009 0.00005 17 5 C 1S -0.00950 -0.18890 0.00031 0.00272 -0.04302 18 1PX 0.22625 0.20504 -0.00043 -0.27617 -0.18576 19 1PY -0.15323 -0.06441 0.00024 -0.28712 0.01191 20 1PZ 0.00001 0.00093 0.52440 0.00006 -0.00012 21 6 C 1S -0.00950 0.18890 -0.00030 0.00272 0.04301 22 1PX 0.22624 -0.20503 0.00042 -0.27619 0.18575 23 1PY 0.15325 -0.06443 0.00024 0.28710 0.01191 24 1PZ -0.00002 0.00092 0.52440 -0.00006 -0.00013 25 7 H 1S -0.24088 -0.26601 0.00041 -0.04551 -0.30474 26 8 H 1S -0.26455 0.27007 -0.00050 -0.03188 -0.20255 27 9 H 1S -0.26455 -0.27007 0.00049 -0.03188 0.20255 28 10 H 1S -0.24088 0.26601 -0.00041 -0.04551 0.30474 29 11 H 1S -0.11647 -0.17434 0.28999 0.03579 0.05156 30 12 H 1S -0.11646 0.17434 -0.28999 0.03578 -0.05154 31 13 H 1S -0.11636 0.17525 0.28948 0.03569 -0.05162 32 14 H 1S -0.11635 -0.17525 -0.28948 0.03569 0.05161 11 12 13 14 15 O O O O O Eigenvalues -- -0.48457 -0.46051 -0.42808 -0.41701 -0.41375 1 1 C 1S 0.01805 0.00003 0.02752 -0.00932 -0.00003 2 1PX -0.10730 -0.00013 -0.37386 -0.02904 0.00004 3 1PY 0.03552 -0.00007 0.09777 0.31381 0.00001 4 1PZ 0.00000 -0.24353 0.00009 -0.00012 0.37709 5 2 C 1S -0.06510 0.00000 0.03672 -0.01112 0.00001 6 1PX 0.23979 0.00002 0.29520 0.02434 0.00008 7 1PY -0.26503 0.00019 0.01120 -0.35459 -0.00015 8 1PZ -0.00005 -0.11385 -0.00001 -0.00021 0.55465 9 3 C 1S -0.06510 0.00001 -0.03672 -0.01112 -0.00002 10 1PX 0.23978 0.00001 -0.29520 0.02431 -0.00007 11 1PY 0.26505 -0.00019 0.01117 0.35459 0.00000 12 1PZ 0.00006 0.11385 -0.00001 -0.00003 0.55465 13 4 C 1S 0.01805 0.00004 -0.02751 -0.00932 0.00003 14 1PX -0.10730 -0.00012 0.37386 -0.02901 -0.00005 15 1PY -0.03552 0.00005 0.09780 -0.31381 -0.00014 16 1PZ 0.00000 0.24353 0.00009 -0.00006 0.37709 17 5 C 1S 0.09150 0.00001 -0.01192 -0.00076 0.00002 18 1PX 0.31567 -0.00004 -0.39000 0.06306 0.00007 19 1PY -0.37495 -0.00013 -0.02927 0.39111 0.00004 20 1PZ 0.00005 0.49063 -0.00003 0.00019 -0.15978 21 6 C 1S 0.09150 0.00001 0.01192 -0.00076 -0.00002 22 1PX 0.31565 -0.00003 0.39001 0.06309 -0.00004 23 1PY 0.37497 0.00013 -0.02923 -0.39111 -0.00014 24 1PZ -0.00005 -0.49063 -0.00002 -0.00012 -0.15979 25 7 H 1S -0.01851 0.00011 -0.06180 -0.28561 -0.00006 26 8 H 1S 0.22231 -0.00004 0.24467 0.15148 0.00006 27 9 H 1S 0.22232 -0.00005 -0.24467 0.15147 0.00001 28 10 H 1S -0.01850 0.00009 0.06181 -0.28561 -0.00006 29 11 H 1S -0.16824 0.30567 0.14925 0.07982 -0.11095 30 12 H 1S -0.16823 0.30567 -0.14925 0.07977 0.11099 31 13 H 1S -0.16804 -0.30590 -0.14911 0.07951 -0.11096 32 14 H 1S -0.16804 -0.30590 0.14911 0.07946 0.11100 16 17 18 19 20 O V V V V Eigenvalues -- -0.32193 0.02194 0.08139 0.14678 0.15332 1 1 C 1S -0.00001 0.00000 0.00001 0.07103 -0.19168 2 1PX -0.00005 0.00008 -0.00003 -0.09300 0.40144 3 1PY 0.00004 -0.00006 0.00005 0.16021 -0.15583 4 1PZ -0.50412 0.55931 -0.42644 0.00007 -0.00005 5 2 C 1S 0.00000 0.00000 0.00000 0.03027 0.01403 6 1PX -0.00003 -0.00005 0.00006 0.02218 0.11314 7 1PY 0.00005 0.00005 -0.00007 0.19244 0.01561 8 1PZ -0.42017 -0.41785 0.55613 0.00000 -0.00002 9 3 C 1S 0.00000 0.00000 0.00000 -0.03027 0.01403 10 1PX -0.00003 0.00004 0.00006 -0.02220 0.11313 11 1PY -0.00006 0.00005 0.00007 0.19244 -0.01560 12 1PZ 0.42018 -0.41786 -0.55612 0.00000 0.00002 13 4 C 1S -0.00001 0.00000 0.00001 -0.07103 -0.19168 14 1PX -0.00005 -0.00008 -0.00003 0.09298 0.40142 15 1PY -0.00005 -0.00007 -0.00006 0.16021 0.15586 16 1PZ 0.50413 0.55931 0.42643 0.00008 0.00006 17 5 C 1S -0.00001 0.00003 -0.00001 -0.14008 0.13116 18 1PX 0.00002 0.00000 0.00000 0.09006 0.42609 19 1PY 0.00004 -0.00006 0.00002 0.59503 0.10890 20 1PZ -0.17216 -0.02268 0.00042 -0.00010 0.00010 21 6 C 1S -0.00002 -0.00003 -0.00001 0.14008 0.13116 22 1PX 0.00002 0.00000 0.00000 -0.09011 0.42611 23 1PY -0.00004 -0.00006 -0.00003 0.59502 -0.10887 24 1PZ 0.17216 -0.02268 -0.00042 -0.00010 -0.00009 25 7 H 1S 0.00001 -0.00001 -0.00001 0.16811 0.00617 26 8 H 1S 0.00001 -0.00001 -0.00002 0.06973 -0.16235 27 9 H 1S 0.00001 0.00002 -0.00002 -0.06973 -0.16235 28 10 H 1S 0.00001 0.00001 -0.00001 -0.16811 0.00617 29 11 H 1S -0.14080 -0.07762 -0.06659 -0.06039 0.11745 30 12 H 1S -0.14080 0.07762 -0.06659 0.06038 0.11745 31 13 H 1S 0.14089 -0.07765 0.06664 0.06031 0.11736 32 14 H 1S 0.14089 0.07765 0.06664 -0.06031 0.11736 21 22 23 24 25 V V V V V Eigenvalues -- 0.17131 0.18272 0.19647 0.21166 0.21650 1 1 C 1S 0.10776 -0.15065 -0.00004 0.35831 -0.07714 2 1PX -0.18591 0.35419 0.00014 0.15046 0.07228 3 1PY 0.16086 0.01708 0.00000 0.18588 0.35122 4 1PZ 0.00000 -0.00003 -0.07130 0.00000 -0.00016 5 2 C 1S 0.19916 0.14115 -0.00006 -0.09579 -0.20531 6 1PX -0.05254 0.12066 0.00008 0.43972 -0.00827 7 1PY 0.39412 0.39395 -0.00002 0.06831 0.10521 8 1PZ 0.00007 0.00004 0.02317 -0.00005 0.00011 9 3 C 1S -0.19916 -0.14115 0.00006 -0.09583 -0.20533 10 1PX 0.05251 -0.12068 -0.00008 0.43974 -0.00826 11 1PY 0.39412 0.39394 -0.00002 -0.06829 -0.10522 12 1PZ 0.00007 0.00004 0.02317 0.00005 -0.00011 13 4 C 1S -0.10776 0.15065 0.00004 0.35834 -0.07713 14 1PX 0.18591 -0.35420 -0.00015 0.15049 0.07232 15 1PY 0.16087 0.01705 0.00001 -0.18588 -0.35122 16 1PZ 0.00000 -0.00002 -0.07130 -0.00001 0.00015 17 5 C 1S 0.25096 -0.11306 -0.00007 -0.07997 -0.20930 18 1PX 0.30501 -0.31937 -0.00031 -0.10781 0.08388 19 1PY -0.23319 -0.09950 0.00008 -0.04758 -0.08415 20 1PZ 0.00025 -0.00019 0.44605 -0.00009 -0.00129 21 6 C 1S -0.25096 0.11306 0.00007 -0.07996 -0.20929 22 1PX -0.30498 0.31937 0.00030 -0.10781 0.08388 23 1PY -0.23321 -0.09947 0.00008 0.04758 0.08416 24 1PZ 0.00024 -0.00018 0.44605 0.00010 0.00130 25 7 H 1S 0.08553 0.17107 0.00003 -0.09180 0.37523 26 8 H 1S 0.09008 -0.05950 -0.00003 -0.27875 0.20304 27 9 H 1S -0.09008 0.05950 0.00003 -0.27872 0.20306 28 10 H 1S -0.08553 -0.17107 -0.00004 -0.09181 0.37522 29 11 H 1S 0.04667 -0.04682 -0.38433 0.02005 0.19107 30 12 H 1S -0.04667 0.04682 0.38433 0.02005 0.19107 31 13 H 1S -0.04685 0.04702 -0.38433 0.01993 0.18899 32 14 H 1S 0.04685 -0.04702 0.38433 0.01995 0.18900 26 27 28 29 30 V V V V V Eigenvalues -- 0.21907 0.22156 0.22896 0.23278 0.23633 1 1 C 1S 0.00017 -0.30100 -0.20270 -0.13926 -0.20729 2 1PX -0.00027 -0.20575 0.03143 0.11698 -0.13369 3 1PY -0.00100 -0.04277 0.24005 0.26263 0.17102 4 1PZ -0.06859 0.00001 0.00001 0.00001 0.00003 5 2 C 1S 0.00060 0.37401 0.09856 -0.29238 0.00423 6 1PX -0.00004 -0.08423 0.09746 -0.11968 -0.11811 7 1PY -0.00031 -0.13221 -0.09813 -0.08861 -0.16667 8 1PZ 0.03487 -0.00001 -0.00002 0.00000 -0.00001 9 3 C 1S 0.00058 -0.37400 0.09854 0.29238 -0.00424 10 1PX -0.00003 0.08420 0.09745 0.11969 0.11812 11 1PY 0.00032 -0.13221 0.09814 -0.08860 -0.16668 12 1PZ -0.03487 -0.00001 0.00002 0.00000 -0.00002 13 4 C 1S 0.00017 0.30099 -0.20270 0.13926 0.20729 14 1PX -0.00026 0.20574 0.03146 -0.11700 0.13369 15 1PY 0.00099 -0.04271 -0.24006 0.26261 0.17102 16 1PZ 0.06859 0.00001 -0.00002 0.00002 0.00003 17 5 C 1S 0.00061 -0.19084 0.24595 -0.17580 0.33509 18 1PX -0.00011 0.05484 -0.12159 0.09306 -0.18604 19 1PY 0.00012 0.00067 0.15896 -0.12614 -0.01007 20 1PZ -0.47920 0.00005 -0.00005 0.00002 -0.00005 21 6 C 1S 0.00061 0.19085 0.24596 0.17580 -0.33507 22 1PX -0.00012 -0.05483 -0.12158 -0.09305 0.18603 23 1PY -0.00012 0.00066 -0.15897 -0.12615 -0.01007 24 1PZ 0.47921 0.00004 0.00006 0.00003 -0.00005 25 7 H 1S -0.00103 0.18645 0.35216 0.31446 0.26582 26 8 H 1S -0.00053 -0.27804 -0.18824 0.26398 0.02000 27 9 H 1S -0.00052 0.27808 -0.18822 -0.26399 -0.01998 28 10 H 1S -0.00103 -0.18648 0.35217 -0.31445 -0.26581 29 11 H 1S 0.36305 0.15695 -0.23610 0.18202 -0.27398 30 12 H 1S 0.36306 -0.15696 -0.23610 -0.18201 0.27396 31 13 H 1S -0.36419 -0.15698 -0.23606 -0.18197 0.27396 32 14 H 1S -0.36418 0.15699 -0.23605 0.18196 -0.27397 31 32 V V Eigenvalues -- 0.24189 0.24205 1 1 C 1S 0.15168 0.12756 2 1PX 0.07811 0.27279 3 1PY 0.28738 -0.00762 4 1PZ 0.00002 -0.00004 5 2 C 1S -0.06373 -0.31228 6 1PX 0.45504 -0.05261 7 1PY -0.14390 0.23847 8 1PZ -0.00005 0.00004 9 3 C 1S 0.06410 -0.31219 10 1PX -0.45496 -0.05315 11 1PY -0.14364 -0.23864 12 1PZ -0.00005 -0.00004 13 4 C 1S -0.15183 0.12736 14 1PX -0.07846 0.27268 15 1PY 0.28737 0.00798 16 1PZ 0.00003 0.00004 17 5 C 1S 0.06971 0.22624 18 1PX 0.11684 -0.06693 19 1PY -0.04580 0.13615 20 1PZ 0.00000 -0.00005 21 6 C 1S -0.06999 0.22617 22 1PX -0.11675 -0.06707 23 1PY -0.04564 -0.13621 24 1PZ 0.00001 0.00005 25 7 H 1S 0.13102 -0.08323 26 8 H 1S -0.34424 0.32771 27 9 H 1S 0.34384 0.32811 28 10 H 1S -0.13092 -0.08337 29 11 H 1S 0.01337 -0.17811 30 12 H 1S -0.01315 -0.17813 31 13 H 1S -0.01310 -0.17813 32 14 H 1S 0.01331 -0.17809 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11247 2 1PX -0.01003 0.97385 3 1PY -0.06066 0.00677 1.05131 4 1PZ -0.00001 0.00000 0.00000 0.99108 5 2 C 1S 0.32208 0.42452 0.27427 -0.00002 1.10258 6 1PX -0.44661 -0.40959 -0.32980 0.00011 0.06315 7 1PY -0.25066 -0.32472 -0.07065 -0.00009 -0.02556 8 1PZ 0.00001 0.00011 -0.00008 0.94982 -0.00001 9 3 C 1S 0.00175 -0.00177 -0.01020 0.00000 0.26248 10 1PX 0.00653 0.01109 -0.01024 -0.00001 -0.01220 11 1PY 0.00402 0.01979 0.01657 0.00000 -0.47390 12 1PZ 0.00000 0.00001 0.00001 -0.00836 -0.00006 13 4 C 1S -0.02616 0.01089 -0.01827 0.00000 0.00175 14 1PX 0.01089 -0.03142 0.00833 0.00005 -0.00177 15 1PY 0.01827 -0.00833 0.01083 0.00003 0.01020 16 1PZ 0.00000 -0.00005 0.00002 -0.26272 0.00000 17 5 C 1S 0.00295 -0.00121 -0.00766 0.00000 -0.02569 18 1PX -0.00706 0.01157 0.00752 -0.00001 -0.02292 19 1PY 0.00331 -0.01653 0.02034 0.00002 0.01191 20 1PZ 0.00001 0.00000 -0.00001 0.02359 -0.00001 21 6 C 1S 0.23174 -0.37844 0.21379 0.00008 0.00135 22 1PX 0.44976 -0.56677 0.33506 0.00013 -0.00916 23 1PY -0.18185 0.27387 -0.05273 -0.00004 -0.00205 24 1PZ -0.00010 0.00015 -0.00009 0.15435 0.00000 25 7 H 1S 0.56955 -0.01266 -0.80054 -0.00008 -0.01876 26 8 H 1S -0.01946 -0.01052 -0.01494 0.00000 0.57130 27 9 H 1S 0.03734 0.04621 0.02669 -0.00002 -0.01851 28 10 H 1S 0.01054 -0.00390 0.00475 0.00000 0.04853 29 11 H 1S 0.02166 -0.02970 0.01607 0.02511 0.00517 30 12 H 1S -0.00225 -0.00184 -0.00358 -0.03896 0.02259 31 13 H 1S -0.00224 -0.00183 -0.00359 0.03898 0.02257 32 14 H 1S 0.02162 -0.02966 0.01605 -0.02511 0.00517 6 7 8 9 10 6 1PX 1.04255 7 1PY -0.03174 0.99229 8 1PZ -0.00001 0.00000 1.02873 9 3 C 1S -0.01223 0.47390 0.00006 1.10258 10 1PX 0.08337 -0.00324 0.00000 0.06314 1.04254 11 1PY 0.00330 -0.67763 -0.00012 0.02557 0.03174 12 1PZ 0.00001 -0.00012 0.27070 0.00001 0.00001 13 4 C 1S 0.00653 -0.00402 0.00000 0.32208 -0.44663 14 1PX 0.01110 -0.01979 -0.00001 0.42454 -0.40964 15 1PY 0.01024 0.01657 0.00001 -0.27424 0.32978 16 1PZ 0.00001 0.00000 -0.00836 0.00001 -0.00009 17 5 C 1S 0.01441 -0.01343 0.00002 0.00135 0.01195 18 1PX 0.00280 -0.02901 0.00000 -0.00917 0.03000 19 1PY -0.01851 -0.01845 -0.00004 0.00205 0.01699 20 1PZ 0.00001 -0.00001 -0.00666 0.00000 0.00001 21 6 C 1S 0.01195 -0.00412 -0.00001 -0.02569 0.01441 22 1PX 0.03000 0.01278 -0.00001 -0.02292 0.00280 23 1PY -0.01699 0.00748 0.00000 -0.01191 0.01852 24 1PZ -0.00001 0.00001 -0.07258 0.00001 -0.00001 25 7 H 1S 0.01862 0.00664 0.00000 0.04853 -0.00243 26 8 H 1S 0.71149 -0.36292 -0.00012 -0.01851 0.00171 27 9 H 1S 0.00171 -0.02301 0.00000 0.57130 0.71146 28 10 H 1S -0.00243 0.07786 0.00001 -0.01876 0.01862 29 11 H 1S -0.00168 0.00183 0.00165 0.02259 -0.02600 30 12 H 1S -0.02599 -0.01732 0.09578 0.00517 -0.00168 31 13 H 1S -0.02599 -0.01729 -0.09582 0.00517 -0.00168 32 14 H 1S -0.00168 0.00183 -0.00167 0.02257 -0.02599 11 12 13 14 15 11 1PY 0.99230 12 1PZ 0.00000 1.02873 13 4 C 1S 0.25063 0.00000 1.11247 14 1PX 0.32469 -0.00010 -0.01003 0.97385 15 1PY -0.07061 -0.00010 0.06066 -0.00677 1.05131 16 1PZ -0.00010 0.94982 0.00001 0.00000 0.00000 17 5 C 1S 0.00412 0.00001 0.23174 -0.37843 -0.21382 18 1PX -0.01278 0.00001 0.44974 -0.56672 -0.33509 19 1PY 0.00748 0.00000 0.18188 -0.27391 -0.05277 20 1PZ 0.00001 -0.07258 0.00011 -0.00016 -0.00009 21 6 C 1S 0.01343 -0.00002 0.00295 -0.00121 0.00766 22 1PX 0.02901 0.00000 -0.00706 0.01157 -0.00752 23 1PY -0.01845 -0.00004 -0.00331 0.01653 0.02034 24 1PZ 0.00000 -0.00666 -0.00001 0.00000 -0.00001 25 7 H 1S -0.07786 -0.00001 0.01054 -0.00390 -0.00475 26 8 H 1S 0.02301 0.00000 0.03734 0.04622 -0.02669 27 9 H 1S 0.36297 0.00012 -0.01946 -0.01052 0.01494 28 10 H 1S -0.00664 0.00000 0.56955 -0.01272 0.80054 29 11 H 1S 0.01732 -0.09577 -0.00225 -0.00184 0.00358 30 12 H 1S -0.00183 -0.00165 0.02166 -0.02970 -0.01607 31 13 H 1S -0.00183 0.00167 0.02162 -0.02965 -0.01605 32 14 H 1S 0.01728 0.09582 -0.00224 -0.00184 0.00359 16 17 18 19 20 16 1PZ 0.99108 17 5 C 1S -0.00008 1.08214 18 1PX -0.00013 -0.04185 1.03492 19 1PY -0.00005 0.01908 -0.03019 0.99709 20 1PZ 0.15435 -0.00002 -0.00002 0.00002 1.14178 21 6 C 1S 0.00000 0.20162 0.03429 -0.44148 0.00012 22 1PX 0.00001 0.03426 0.08712 -0.03384 0.00000 23 1PY 0.00002 0.44149 0.03390 -0.74285 0.00022 24 1PZ 0.02359 -0.00012 0.00000 0.00022 0.06033 25 7 H 1S 0.00000 0.03337 0.00262 -0.06592 0.00002 26 8 H 1S 0.00002 0.00947 0.00601 -0.00335 0.00000 27 9 H 1S 0.00000 0.04503 0.07871 0.03043 0.00002 28 10 H 1S 0.00010 -0.02293 -0.02967 -0.00648 -0.00001 29 11 H 1S 0.03896 0.50333 -0.41288 0.25774 0.68768 30 12 H 1S -0.02511 -0.00603 -0.00518 0.00620 0.00921 31 13 H 1S 0.02511 -0.00601 -0.00516 0.00619 -0.00922 32 14 H 1S -0.03898 0.50332 -0.41239 0.25738 -0.68811 21 22 23 24 25 21 6 C 1S 1.08214 22 1PX -0.04185 1.03492 23 1PY -0.01909 0.03019 0.99709 24 1PZ 0.00002 0.00002 0.00002 1.14178 25 7 H 1S -0.02293 -0.02967 0.00648 0.00001 0.86695 26 8 H 1S 0.04503 0.07871 -0.03043 -0.00002 -0.01568 27 9 H 1S 0.00947 0.00601 0.00335 0.00000 -0.01303 28 10 H 1S 0.03337 0.00261 0.06592 -0.00002 0.01217 29 11 H 1S -0.00603 -0.00518 -0.00620 -0.00921 -0.00626 30 12 H 1S 0.50333 -0.41285 -0.25777 -0.68769 -0.00133 31 13 H 1S 0.50332 -0.41238 -0.25741 0.68810 -0.00130 32 14 H 1S -0.00601 -0.00516 -0.00619 0.00922 -0.00625 26 27 28 29 30 26 8 H 1S 0.85896 27 9 H 1S -0.01191 0.85896 28 10 H 1S -0.01303 -0.01568 0.86695 29 11 H 1S 0.00571 -0.00564 -0.00133 0.86166 30 12 H 1S -0.00564 0.00571 -0.00626 0.04067 0.86166 31 13 H 1S -0.00563 0.00570 -0.00625 -0.02762 0.02324 32 14 H 1S 0.00570 -0.00563 -0.00130 0.02324 -0.02762 31 32 31 13 H 1S 0.86165 32 14 H 1S 0.04073 0.86165 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11247 2 1PX 0.00000 0.97385 3 1PY 0.00000 0.00000 1.05131 4 1PZ 0.00000 0.00000 0.00000 0.99108 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10258 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.04255 7 1PY 0.00000 0.99229 8 1PZ 0.00000 0.00000 1.02873 9 3 C 1S 0.00000 0.00000 0.00000 1.10258 10 1PX 0.00000 0.00000 0.00000 0.00000 1.04254 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.99230 12 1PZ 0.00000 1.02873 13 4 C 1S 0.00000 0.00000 1.11247 14 1PX 0.00000 0.00000 0.00000 0.97385 15 1PY 0.00000 0.00000 0.00000 0.00000 1.05131 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.99108 17 5 C 1S 0.00000 1.08214 18 1PX 0.00000 0.00000 1.03492 19 1PY 0.00000 0.00000 0.00000 0.99709 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.14178 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.08214 22 1PX 0.00000 1.03492 23 1PY 0.00000 0.00000 0.99709 24 1PZ 0.00000 0.00000 0.00000 1.14178 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86695 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.85896 27 9 H 1S 0.00000 0.85896 28 10 H 1S 0.00000 0.00000 0.86695 29 11 H 1S 0.00000 0.00000 0.00000 0.86166 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86166 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 31 13 H 1S 0.86165 32 14 H 1S 0.00000 0.86165 Gross orbital populations: 1 1 1 C 1S 1.11247 2 1PX 0.97385 3 1PY 1.05131 4 1PZ 0.99108 5 2 C 1S 1.10258 6 1PX 1.04255 7 1PY 0.99229 8 1PZ 1.02873 9 3 C 1S 1.10258 10 1PX 1.04254 11 1PY 0.99230 12 1PZ 1.02873 13 4 C 1S 1.11247 14 1PX 0.97385 15 1PY 1.05131 16 1PZ 0.99108 17 5 C 1S 1.08214 18 1PX 1.03492 19 1PY 0.99709 20 1PZ 1.14178 21 6 C 1S 1.08214 22 1PX 1.03492 23 1PY 0.99709 24 1PZ 1.14178 25 7 H 1S 0.86695 26 8 H 1S 0.85896 27 9 H 1S 0.85896 28 10 H 1S 0.86695 29 11 H 1S 0.86166 30 12 H 1S 0.86166 31 13 H 1S 0.86165 32 14 H 1S 0.86165 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.128706 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.166149 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.166149 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.128705 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.255919 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.255918 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.866951 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858965 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.858965 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.866951 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861660 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861660 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.861651 0.000000 14 H 0.000000 0.861650 Mulliken charges: 1 1 C -0.128706 2 C -0.166149 3 C -0.166149 4 C -0.128705 5 C -0.255919 6 C -0.255918 7 H 0.133049 8 H 0.141035 9 H 0.141035 10 H 0.133049 11 H 0.138340 12 H 0.138340 13 H 0.138349 14 H 0.138350 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.004343 2 C -0.025114 3 C -0.025114 4 C 0.004344 5 C 0.020770 6 C 0.020771 APT charges: 1 1 C -0.107746 2 C -0.191569 3 C -0.191570 4 C -0.107745 5 C -0.298582 6 C -0.298580 7 H 0.154046 8 H 0.161188 9 H 0.161188 10 H 0.154046 11 H 0.141329 12 H 0.141328 13 H 0.141330 14 H 0.141331 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.046299 2 C -0.030381 3 C -0.030382 4 C 0.046301 5 C -0.015922 6 C -0.015921 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8444 Y= 0.0000 Z= 0.0000 Tot= 0.8444 N-N= 1.326255273545D+02 E-N=-2.257197003170D+02 KE=-1.967253318377D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.071446 -1.079931 2 O -0.953807 -0.963453 3 O -0.949350 -0.950590 4 O -0.798434 -0.790397 5 O -0.760410 -0.751762 6 O -0.631763 -0.617144 7 O -0.588400 -0.618627 8 O -0.572665 -0.574426 9 O -0.534306 -0.461581 10 O -0.511280 -0.498054 11 O -0.484569 -0.473055 12 O -0.460508 -0.478087 13 O -0.428077 -0.412366 14 O -0.417006 -0.408644 15 O -0.413748 -0.414130 16 O -0.321932 -0.344019 17 V 0.021941 -0.264830 18 V 0.081393 -0.224237 19 V 0.146785 -0.178854 20 V 0.153325 -0.187398 21 V 0.171309 -0.182272 22 V 0.182715 -0.160284 23 V 0.196470 -0.237321 24 V 0.211661 -0.179235 25 V 0.216504 -0.223721 26 V 0.219073 -0.211388 27 V 0.221559 -0.227489 28 V 0.228963 -0.227934 29 V 0.232780 -0.216087 30 V 0.236328 -0.211997 31 V 0.241890 -0.158230 32 V 0.242055 -0.192535 Total kinetic energy from orbitals=-1.967253318377D+01 Exact polarizability: 58.830 0.000 58.572 0.000 0.000 19.529 Approx polarizability: 46.076 0.000 39.304 0.000 0.001 13.158 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 --- -90.4111 -6.5297 -6.3929 -5.6102 -0.0019 0.0263 Low frequencies --- 0.3032 257.2799 424.4722 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.0666064 1.8250276 7.5255784 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 -- -90.4102 257.2797 424.4722 Red. masses -- 1.6443 2.1012 1.9803 Frc consts -- 0.0079 0.0819 0.2102 IR Inten -- 0.0000 0.3602 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 0.00 0.00 0.18 0.00 0.00 -0.11 2 6 0.00 0.00 0.07 0.00 0.00 -0.12 0.00 0.00 0.18 3 6 0.00 0.00 -0.07 0.00 0.00 -0.12 0.00 0.00 -0.18 4 6 0.00 0.00 -0.06 0.00 0.00 0.18 0.00 0.00 0.11 5 6 0.00 0.00 0.14 0.00 0.00 -0.05 0.00 0.00 0.01 6 6 0.00 0.00 -0.14 0.00 0.00 -0.05 0.00 0.00 -0.01 7 1 0.00 0.00 0.17 0.00 0.00 0.49 0.00 0.00 -0.18 8 1 0.00 0.00 0.19 0.00 0.00 -0.18 0.00 0.00 0.58 9 1 0.00 0.00 -0.19 0.00 0.00 -0.18 0.00 0.00 -0.58 10 1 0.00 0.00 -0.17 0.00 0.00 0.49 0.00 0.00 0.18 11 1 0.23 -0.15 0.35 -0.22 0.01 -0.20 -0.18 0.01 -0.11 12 1 0.23 0.15 -0.35 0.22 0.01 -0.20 -0.18 -0.01 0.11 13 1 -0.23 -0.15 -0.35 -0.22 -0.01 -0.20 0.18 0.01 0.11 14 1 -0.23 0.15 0.35 0.22 -0.01 -0.20 0.18 -0.01 -0.11 4 5 6 A A A Frequencies -- 512.2760 555.5130 700.8855 Red. masses -- 5.5623 6.5989 1.0953 Frc consts -- 0.8600 1.1998 0.3170 IR Inten -- 0.4167 0.4355 119.8406 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.05 0.00 -0.01 0.39 0.00 0.00 0.00 0.01 2 6 0.21 -0.19 0.00 0.23 0.03 0.00 0.00 0.00 0.03 3 6 -0.21 -0.19 0.00 0.23 -0.03 0.00 0.00 0.00 0.03 4 6 -0.15 -0.05 0.00 -0.01 -0.39 0.00 0.00 0.00 0.01 5 6 -0.22 0.22 0.00 -0.21 -0.04 0.00 0.00 0.00 0.06 6 6 0.22 0.22 0.00 -0.21 0.04 0.00 0.00 0.00 0.06 7 1 -0.11 -0.04 0.00 -0.05 0.37 0.00 0.00 0.00 -0.39 8 1 0.26 -0.06 0.00 0.10 -0.22 0.00 0.00 0.00 -0.30 9 1 -0.26 -0.06 0.00 0.10 0.22 0.00 0.00 0.00 -0.30 10 1 0.11 -0.04 0.00 -0.05 -0.37 0.00 0.00 0.00 -0.39 11 1 -0.27 0.18 -0.02 -0.13 0.09 -0.01 -0.25 0.16 -0.20 12 1 0.27 0.18 -0.02 -0.13 -0.09 0.01 0.25 0.16 -0.20 13 1 0.27 0.18 0.02 -0.13 -0.09 -0.01 -0.25 -0.16 -0.20 14 1 -0.27 0.18 0.02 -0.13 0.09 0.01 0.25 -0.16 -0.20 7 8 9 A A A Frequencies -- 819.8311 822.0695 864.2544 Red. masses -- 1.2757 1.2376 5.7910 Frc consts -- 0.5052 0.4928 2.5485 IR Inten -- 12.2318 0.0000 2.8153 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 0.00 0.00 -0.04 0.00 0.28 0.00 2 6 0.00 0.00 0.05 0.00 0.00 -0.06 0.26 -0.16 0.00 3 6 0.00 0.00 0.05 0.00 0.00 0.06 -0.26 -0.16 0.00 4 6 0.00 0.00 0.06 0.00 0.00 0.04 0.00 0.28 0.00 5 6 0.00 0.00 -0.08 0.00 0.00 0.07 0.18 -0.11 0.00 6 6 0.00 0.00 -0.08 0.00 0.00 -0.07 -0.18 -0.11 0.00 7 1 0.00 0.00 -0.18 0.00 0.00 0.61 -0.10 0.25 0.00 8 1 0.00 0.00 -0.52 0.00 0.00 0.15 0.22 -0.16 0.00 9 1 0.00 0.00 -0.52 0.00 0.00 -0.16 -0.22 -0.16 0.00 10 1 0.00 0.00 -0.18 0.00 0.00 -0.61 0.10 0.25 0.00 11 1 0.14 -0.23 0.14 -0.20 0.00 -0.08 0.20 -0.16 0.04 12 1 -0.14 -0.23 0.14 -0.20 0.00 0.08 -0.20 -0.16 0.04 13 1 0.14 0.23 0.14 0.20 0.00 0.08 -0.20 -0.16 -0.04 14 1 -0.14 0.23 0.14 0.20 0.00 -0.08 0.20 -0.16 -0.04 10 11 12 A A A Frequencies -- 954.3453 957.6796 972.0292 Red. masses -- 1.3806 1.5281 3.6280 Frc consts -- 0.7408 0.8257 2.0196 IR Inten -- 0.3504 0.0000 7.0240 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.10 0.00 0.00 0.01 0.11 -0.12 0.00 2 6 0.00 0.00 0.08 0.00 0.00 -0.14 0.07 -0.01 0.00 3 6 0.00 0.00 0.08 0.00 0.00 0.14 0.07 0.01 0.00 4 6 0.00 0.00 -0.10 0.00 0.00 -0.01 0.11 0.12 0.00 5 6 0.00 0.00 0.02 0.00 0.00 -0.07 -0.20 0.22 0.00 6 6 0.00 0.00 0.02 0.00 0.00 0.07 -0.20 -0.22 0.00 7 1 0.00 0.00 0.52 0.00 0.00 -0.10 0.43 -0.13 0.00 8 1 0.00 0.00 -0.42 0.00 0.00 0.63 0.15 0.12 0.00 9 1 0.00 0.00 -0.41 0.00 0.00 -0.63 0.15 -0.12 0.00 10 1 0.00 0.00 0.52 0.00 0.00 0.10 0.43 0.13 0.00 11 1 0.01 0.14 -0.04 0.18 0.00 0.06 -0.14 0.23 -0.02 12 1 -0.01 0.14 -0.04 0.18 0.00 -0.06 -0.14 -0.23 0.02 13 1 0.01 -0.14 -0.04 -0.18 0.00 -0.06 -0.14 -0.23 -0.02 14 1 -0.01 -0.14 -0.04 -0.18 0.00 0.06 -0.14 0.23 0.02 13 14 15 A A A Frequencies -- 1019.6444 1044.4575 1076.8548 Red. masses -- 2.0344 1.8462 2.3550 Frc consts -- 1.2462 1.1866 1.6090 IR Inten -- 0.0000 19.8487 2.3642 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.14 0.07 -0.11 0.00 0.00 0.11 0.00 2 6 0.00 0.00 0.06 0.06 0.02 0.00 -0.12 0.17 0.00 3 6 0.00 0.00 -0.06 -0.06 0.02 0.00 -0.12 -0.17 0.00 4 6 0.00 0.00 0.14 -0.07 -0.11 0.00 0.00 -0.11 0.00 5 6 0.00 0.00 -0.15 0.13 0.03 0.00 0.05 0.05 0.00 6 6 0.00 0.00 0.15 -0.13 0.03 0.00 0.05 -0.05 0.00 7 1 0.00 0.00 0.43 0.11 -0.09 0.00 0.58 0.09 0.00 8 1 0.00 0.00 -0.15 0.23 0.37 0.00 -0.06 0.24 0.00 9 1 0.00 0.00 0.15 -0.24 0.37 0.00 -0.06 -0.24 0.00 10 1 0.00 0.00 -0.43 -0.11 -0.09 0.00 0.58 -0.09 0.00 11 1 0.32 -0.05 0.13 0.25 0.25 0.01 0.11 0.08 0.02 12 1 0.32 0.05 -0.13 -0.25 0.25 0.01 0.11 -0.08 -0.02 13 1 -0.32 -0.05 -0.13 -0.25 0.25 -0.01 0.11 -0.08 0.02 14 1 -0.32 0.05 0.13 0.25 0.25 -0.01 0.11 0.08 -0.02 16 17 18 A A A Frequencies -- 1149.2892 1156.0093 1179.8695 Red. masses -- 1.1092 1.0951 1.2057 Frc consts -- 0.8632 0.8622 0.9889 IR Inten -- 0.0005 0.0000 0.1085 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 0.00 0.00 -0.02 0.04 -0.01 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 0.00 4 6 0.00 0.00 0.06 0.00 0.00 0.02 0.04 0.01 0.00 5 6 0.00 0.00 -0.04 0.00 0.00 0.06 -0.04 -0.07 0.00 6 6 0.00 0.00 -0.04 0.00 0.00 -0.06 -0.04 0.07 0.00 7 1 0.00 0.00 -0.09 0.00 0.00 0.01 -0.16 0.01 0.00 8 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.30 0.61 0.00 9 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.30 -0.61 0.00 10 1 0.00 0.00 -0.09 0.00 0.00 -0.01 -0.16 -0.01 0.00 11 1 0.29 0.40 0.00 0.17 0.47 -0.03 -0.05 -0.03 -0.02 12 1 -0.29 0.40 0.00 0.17 -0.47 0.03 -0.05 0.03 0.02 13 1 0.29 -0.40 0.00 -0.17 0.47 0.03 -0.05 0.03 -0.02 14 1 -0.29 -0.40 0.00 -0.17 -0.47 -0.03 -0.05 -0.03 0.02 19 20 21 A A A Frequencies -- 1209.2146 1217.8222 1249.8218 Red. masses -- 1.0189 1.0433 1.1264 Frc consts -- 0.8778 0.9117 1.0367 IR Inten -- 0.0572 11.0225 14.7181 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 2 6 0.01 -0.01 0.00 0.02 0.01 0.00 0.00 0.00 0.00 3 6 -0.01 -0.01 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 4 6 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 5 6 0.01 0.01 0.00 0.01 -0.03 0.00 -0.06 0.04 0.00 6 6 -0.01 0.01 0.00 0.01 0.03 0.00 0.06 0.04 0.00 7 1 0.57 0.00 0.00 0.29 -0.01 0.00 0.05 -0.01 0.00 8 1 -0.16 -0.34 0.00 -0.01 -0.05 0.00 -0.02 -0.03 0.00 9 1 0.16 -0.34 0.00 -0.01 0.05 0.00 0.02 -0.03 0.00 10 1 -0.57 0.00 0.00 0.29 0.01 0.00 -0.05 -0.01 0.00 11 1 0.03 0.13 -0.03 -0.32 -0.31 -0.09 0.33 -0.17 0.32 12 1 -0.03 0.13 -0.03 -0.32 0.31 0.09 -0.33 -0.17 0.32 13 1 -0.03 0.13 0.03 -0.32 0.31 -0.09 -0.33 -0.17 -0.32 14 1 0.03 0.13 0.03 -0.32 -0.31 0.09 0.33 -0.17 -0.32 22 23 24 A A A Frequencies -- 1266.3176 1308.9347 1317.1977 Red. masses -- 1.0842 2.6498 1.3021 Frc consts -- 1.0243 2.6749 1.3311 IR Inten -- 36.8355 12.9072 0.5949 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.08 0.00 0.08 -0.02 0.00 2 6 -0.01 0.01 0.00 0.00 -0.02 0.00 0.03 0.07 0.00 3 6 -0.01 -0.01 0.00 0.00 0.02 0.00 -0.03 0.07 0.00 4 6 0.00 0.00 0.00 -0.04 -0.08 0.00 -0.08 -0.02 0.00 5 6 0.05 -0.03 0.00 0.10 0.24 0.00 0.00 -0.04 0.00 6 6 0.05 0.03 0.00 0.10 -0.24 0.00 0.00 -0.04 0.00 7 1 -0.04 0.00 0.00 -0.47 0.06 0.00 -0.42 0.00 0.00 8 1 -0.02 -0.02 0.00 0.12 0.24 0.00 -0.21 -0.42 0.00 9 1 -0.02 0.02 0.00 0.12 -0.24 0.00 0.21 -0.42 0.00 10 1 -0.04 0.00 0.00 -0.47 -0.06 0.00 0.42 0.00 0.00 11 1 -0.22 0.33 -0.30 -0.18 -0.17 -0.04 0.12 0.18 0.00 12 1 -0.22 -0.33 0.30 -0.18 0.17 0.04 -0.12 0.18 0.00 13 1 -0.22 -0.33 -0.30 -0.18 0.17 -0.04 -0.12 0.18 0.00 14 1 -0.22 0.33 0.30 -0.18 -0.17 0.04 0.12 0.18 0.00 25 26 27 A A A Frequencies -- 1362.8389 1384.4756 1765.1296 Red. masses -- 1.9119 2.4659 9.2574 Frc consts -- 2.0922 2.7849 16.9939 IR Inten -- 17.2087 1.1197 5.8527 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.06 0.00 0.14 -0.04 0.00 0.39 0.18 0.00 2 6 0.02 0.03 0.00 -0.02 0.21 0.00 -0.31 -0.31 0.00 3 6 -0.02 0.03 0.00 -0.02 -0.21 0.00 -0.31 0.31 0.00 4 6 -0.07 -0.06 0.00 0.14 0.04 0.00 0.39 -0.18 0.00 5 6 0.14 0.11 0.00 -0.05 0.00 0.00 -0.04 0.00 0.00 6 6 -0.14 0.11 0.00 -0.05 0.00 0.00 -0.04 0.00 0.00 7 1 -0.01 -0.03 0.00 -0.52 0.01 0.00 0.00 0.18 0.00 8 1 -0.11 -0.24 0.00 -0.23 -0.29 0.00 -0.22 -0.04 0.00 9 1 0.11 -0.24 0.00 -0.23 0.29 0.00 -0.22 0.04 0.00 10 1 0.01 -0.03 0.00 -0.52 -0.01 0.00 0.00 -0.18 0.00 11 1 -0.18 -0.40 0.03 -0.08 -0.09 0.00 -0.09 -0.10 -0.05 12 1 0.18 -0.40 0.03 -0.08 0.09 0.00 -0.09 0.10 0.05 13 1 0.18 -0.40 -0.03 -0.08 0.09 0.00 -0.09 0.10 -0.05 14 1 -0.18 -0.40 -0.03 -0.08 -0.09 0.00 -0.09 -0.10 0.05 28 29 30 A A A Frequencies -- 1785.7464 2650.9449 2673.6804 Red. masses -- 9.1278 1.0776 1.0887 Frc consts -- 17.1498 4.4616 4.5854 IR Inten -- 4.4483 0.0000 83.3881 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.36 -0.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.36 -0.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.40 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.05 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.06 6 6 -0.05 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.06 7 1 -0.05 0.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.06 0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.06 0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.05 0.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.07 0.07 0.05 0.27 -0.17 -0.38 0.27 -0.17 -0.38 12 1 -0.07 0.07 0.05 0.27 0.17 0.38 -0.27 -0.17 -0.38 13 1 -0.07 0.07 -0.05 -0.27 -0.17 0.38 0.27 0.17 -0.38 14 1 0.07 0.07 -0.05 -0.27 0.17 -0.38 -0.27 0.17 -0.38 31 32 33 A A A Frequencies -- 2732.5120 2735.0217 2745.5389 Red. masses -- 1.0524 1.0456 1.0688 Frc consts -- 4.6297 4.6081 4.7467 IR Inten -- 8.3178 51.6891 97.4284 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.05 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 4 6 0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 -0.05 0.00 5 6 0.03 -0.03 0.00 -0.04 0.02 0.00 0.00 -0.01 0.00 6 6 -0.03 -0.03 0.00 -0.04 -0.02 0.00 0.00 -0.01 0.00 7 1 0.00 -0.09 0.00 0.00 -0.10 0.00 0.01 0.60 0.00 8 1 -0.01 0.01 0.00 0.02 -0.01 0.00 0.32 -0.16 0.00 9 1 0.01 0.01 0.00 0.02 0.01 0.00 -0.32 -0.16 0.00 10 1 0.00 -0.09 0.00 0.00 0.10 0.00 -0.01 0.60 0.00 11 1 -0.25 0.16 0.40 0.25 -0.15 -0.40 -0.03 0.02 0.05 12 1 0.25 0.16 0.40 0.25 0.15 0.40 0.03 0.02 0.05 13 1 0.25 0.15 -0.40 0.25 0.15 -0.40 0.03 0.02 -0.05 14 1 -0.25 0.15 -0.40 0.25 -0.15 0.40 -0.03 0.02 -0.05 34 35 36 A A A Frequencies -- 2749.0207 2758.3567 2767.9838 Red. masses -- 1.0684 1.0730 1.0806 Frc consts -- 4.7570 4.8102 4.8780 IR Inten -- 61.8630 74.2672 79.1925 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.00 0.00 0.03 0.00 0.00 0.03 0.00 2 6 -0.02 0.00 0.00 -0.04 0.02 0.00 -0.05 0.02 0.00 3 6 -0.02 0.00 0.00 0.04 0.02 0.00 -0.05 -0.02 0.00 4 6 -0.01 0.05 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 0.63 0.00 -0.01 -0.35 0.00 -0.01 -0.30 0.00 8 1 0.28 -0.14 0.00 0.55 -0.27 0.00 0.57 -0.28 0.00 9 1 0.28 0.14 0.00 -0.55 -0.27 0.00 0.57 0.28 0.00 10 1 0.02 -0.63 0.00 0.01 -0.35 0.00 -0.01 0.30 0.00 11 1 0.03 -0.02 -0.05 0.01 -0.01 -0.02 -0.02 0.01 0.04 12 1 0.03 0.02 0.05 -0.01 -0.01 -0.02 -0.02 -0.01 -0.04 13 1 0.03 0.02 -0.05 -0.01 -0.01 0.02 -0.02 -0.01 0.04 14 1 0.03 -0.02 0.05 0.01 -0.01 0.02 -0.02 0.01 -0.04 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 355.78407 363.20844 696.49772 X 1.00000 0.00003 0.00000 Y -0.00003 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24344 0.23847 0.12436 Rotational constants (GHZ): 5.07257 4.96889 2.59117 1 imaginary frequencies ignored. Zero-point vibrational energy 299947.6 (Joules/Mol) 71.68919 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 370.17 610.72 737.05 799.26 1008.42 (Kelvin) 1179.55 1182.77 1243.47 1373.09 1377.89 1398.53 1467.04 1502.74 1549.35 1653.57 1663.24 1697.57 1739.79 1752.17 1798.21 1821.95 1883.26 1895.15 1960.82 1991.95 2539.62 2569.29 3814.11 3846.82 3931.47 3935.08 3950.21 3955.22 3968.66 3982.51 Zero-point correction= 0.114244 (Hartree/Particle) Thermal correction to Energy= 0.118939 Thermal correction to Enthalpy= 0.119883 Thermal correction to Gibbs Free Energy= 0.086352 Sum of electronic and zero-point Energies= 0.145956 Sum of electronic and thermal Energies= 0.150650 Sum of electronic and thermal Enthalpies= 0.151595 Sum of electronic and thermal Free Energies= 0.118064 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 74.635 18.346 70.572 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 26.001 Vibrational 72.858 12.385 5.515 Vibration 1 0.667 1.750 1.680 Vibration 2 0.786 1.417 0.877 Vibration 3 0.867 1.223 0.628 Vibration 4 0.911 1.128 0.533 Q Log10(Q) Ln(Q) Total Bot 0.190972D-39 -39.719031 -91.456448 Total V=0 0.675224D+13 12.829448 29.540896 Vib (Bot) 0.631527D-52 -52.199608 -120.194039 Vib (Bot) 1 0.755949D+00 -0.121507 -0.279781 Vib (Bot) 2 0.412247D+00 -0.384842 -0.886132 Vib (Bot) 3 0.317317D+00 -0.498506 -1.147853 Vib (Bot) 4 0.281003D+00 -0.551289 -1.269389 Vib (V=0) 0.223291D+01 0.348871 0.803305 Vib (V=0) 1 0.140634D+01 0.148092 0.340994 Vib (V=0) 2 0.114803D+01 0.059955 0.138051 Vib (V=0) 3 0.109219D+01 0.038299 0.088186 Vib (V=0) 4 0.107355D+01 0.030823 0.070974 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.107393D+06 5.030977 11.584254 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000098266 0.000026066 -0.000000245 2 6 0.000004861 -0.000169702 0.000000656 3 6 0.000147018 0.000086474 -0.000000205 4 6 -0.000067784 0.000066795 0.000000324 5 6 -0.000157968 0.000205746 -0.000000845 6 6 -0.000256967 0.000033572 -0.000000150 7 1 0.000008813 -0.000008564 -0.000000518 8 1 0.000040340 0.000004798 -0.000000236 9 1 0.000015286 -0.000036848 0.000000284 10 1 0.000011725 -0.000004364 0.000000074 11 1 0.000063982 -0.000092211 0.000026361 12 1 0.000111493 -0.000009248 -0.000025942 13 1 0.000112691 -0.000009603 0.000026985 14 1 0.000064778 -0.000092908 -0.000026542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000256967 RMS 0.000080005 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000135953 RMS 0.000036376 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 --- -0.00050 0.00552 0.00971 0.01663 0.01936 Eigenvalues --- 0.02570 0.02696 0.03261 0.03432 0.03505 Eigenvalues --- 0.03513 0.07600 0.08271 0.08385 0.10010 Eigenvalues --- 0.10463 0.10734 0.10888 0.10993 0.14322 Eigenvalues --- 0.14530 0.16064 0.24836 0.25207 0.25225 Eigenvalues --- 0.25229 0.26438 0.27477 0.27805 0.28123 Eigenvalues --- 0.34547 0.37762 0.40381 0.42450 0.68388 Eigenvalues --- 0.73329 Eigenvalue 1 is -4.99D-04 should be greater than 0.000000 Eigenvector: D33 D30 D32 D29 D31 1 0.26712 0.26710 0.26710 0.26709 0.25860 D27 D28 D26 D25 D21 1 0.25860 0.25859 0.25859 0.25009 -0.18255 Angle between quadratic step and forces= 52.54 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00048686 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53436 0.00011 0.00000 0.00009 0.00009 2.53445 R2 2.83321 0.00004 0.00000 0.00022 0.00022 2.83343 R3 2.05752 0.00000 0.00000 0.00002 0.00002 2.05755 R4 2.76223 0.00014 0.00000 0.00041 0.00041 2.76264 R5 2.05571 0.00002 0.00000 -0.00001 -0.00001 2.05571 R6 2.53437 0.00011 0.00000 0.00008 0.00008 2.53445 R7 2.05571 0.00002 0.00000 -0.00001 -0.00001 2.05571 R8 2.83321 0.00004 0.00000 0.00022 0.00022 2.83343 R9 2.05753 0.00000 0.00000 0.00002 0.00002 2.05755 R10 2.91554 0.00002 0.00000 0.00028 0.00028 2.91582 R11 2.09921 -0.00005 0.00000 -0.00027 -0.00027 2.09894 R12 2.09922 -0.00005 0.00000 -0.00026 -0.00026 2.09896 R13 2.09921 -0.00005 0.00000 -0.00027 -0.00027 2.09894 R14 2.09922 -0.00005 0.00000 -0.00026 -0.00026 2.09896 A1 2.15284 0.00002 0.00000 0.00024 0.00024 2.15309 A2 2.12698 -0.00002 0.00000 -0.00021 -0.00021 2.12677 A3 2.00336 0.00000 0.00000 -0.00003 -0.00003 2.00333 A4 2.11139 -0.00003 0.00000 -0.00013 -0.00013 2.11125 A5 2.13116 0.00005 0.00000 0.00045 0.00045 2.13160 A6 2.04064 -0.00002 0.00000 -0.00031 -0.00031 2.04033 A7 2.11139 -0.00003 0.00000 -0.00013 -0.00013 2.11125 A8 2.04064 -0.00002 0.00000 -0.00031 -0.00031 2.04033 A9 2.13116 0.00005 0.00000 0.00045 0.00045 2.13160 A10 2.15284 0.00002 0.00000 0.00024 0.00024 2.15309 A11 2.12698 -0.00002 0.00000 -0.00021 -0.00021 2.12677 A12 2.00336 0.00000 0.00000 -0.00003 -0.00003 2.00333 A13 2.01895 0.00001 0.00000 -0.00011 -0.00011 2.01884 A14 1.89321 -0.00002 0.00000 -0.00049 -0.00049 1.89272 A15 1.89316 -0.00002 0.00000 -0.00053 -0.00053 1.89263 A16 1.90494 -0.00001 0.00000 -0.00029 -0.00029 1.90465 A17 1.90495 -0.00001 0.00000 -0.00027 -0.00027 1.90468 A18 1.84031 0.00006 0.00000 0.00188 0.00188 1.84219 A19 2.01895 0.00001 0.00000 -0.00011 -0.00011 2.01884 A20 1.89320 -0.00002 0.00000 -0.00048 -0.00048 1.89272 A21 1.89316 -0.00002 0.00000 -0.00053 -0.00053 1.89263 A22 1.90493 -0.00001 0.00000 -0.00028 -0.00029 1.90465 A23 1.90495 -0.00001 0.00000 -0.00027 -0.00027 1.90468 A24 1.84031 0.00006 0.00000 0.00188 0.00188 1.84219 D1 -0.00002 0.00000 0.00000 -0.00005 -0.00005 -0.00007 D2 3.14156 0.00000 0.00000 -0.00004 -0.00004 3.14152 D3 -3.14156 0.00000 0.00000 0.00001 0.00001 -3.14156 D4 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D5 0.00046 0.00000 0.00000 0.00049 0.00049 0.00095 D6 2.14677 -0.00003 0.00000 -0.00034 -0.00034 2.14642 D7 -2.14585 0.00003 0.00000 0.00134 0.00134 -2.14451 D8 -3.14118 0.00000 0.00000 0.00044 0.00044 -3.14074 D9 -0.99487 -0.00003 0.00000 -0.00039 -0.00039 -0.99527 D10 0.99570 0.00003 0.00000 0.00129 0.00129 0.99699 D11 -0.00021 0.00000 0.00000 -0.00022 -0.00022 -0.00042 D12 3.14138 0.00000 0.00000 -0.00021 -0.00021 3.14117 D13 3.14140 0.00000 0.00000 -0.00022 -0.00022 3.14117 D14 -0.00020 0.00000 0.00000 -0.00022 -0.00022 -0.00042 D15 -0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00007 D16 -3.14159 0.00000 0.00000 0.00004 0.00004 -3.14156 D17 3.14154 0.00000 0.00000 -0.00002 -0.00002 3.14152 D18 0.00000 0.00000 0.00000 0.00003 0.00003 0.00003 D19 0.00049 0.00000 0.00000 0.00046 0.00046 0.00095 D20 2.14681 -0.00003 0.00000 -0.00039 -0.00039 2.14642 D21 -2.14581 0.00003 0.00000 0.00130 0.00130 -2.14451 D22 -3.14115 0.00000 0.00000 0.00041 0.00041 -3.14074 D23 -0.99483 -0.00003 0.00000 -0.00043 -0.00043 -0.99527 D24 0.99573 0.00003 0.00000 0.00125 0.00125 0.99699 D25 -0.00066 0.00000 0.00000 -0.00066 -0.00066 -0.00131 D26 -2.14076 0.00003 0.00000 0.00028 0.00028 -2.14048 D27 2.13942 -0.00003 0.00000 -0.00166 -0.00165 2.13776 D28 -2.14078 0.00003 0.00000 0.00030 0.00030 -2.14048 D29 2.00230 0.00006 0.00000 0.00124 0.00124 2.00354 D30 -0.00070 0.00000 0.00000 -0.00070 -0.00070 -0.00140 D31 2.13941 -0.00003 0.00000 -0.00165 -0.00165 2.13776 D32 -0.00070 0.00000 0.00000 -0.00070 -0.00070 -0.00140 D33 -2.00370 -0.00006 0.00000 -0.00264 -0.00264 -2.00635 Item Value Threshold Converged? 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