Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 14920. 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 06-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15reactantsue.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.51781 -0.33245 -0.21642 C -1.51781 -0.33243 0.21647 C -0.72735 0.70473 -0.09067 C 0.72734 0.70476 0.09056 H 1.11238 -1.25667 -0.63136 H -1.11237 -1.25657 0.63157 H -1.13447 1.63614 -0.48949 H 1.13445 1.63623 0.48922 C -2.99832 -0.32189 0.04158 H -3.33857 -1.20863 -0.51207 H -3.5065 -0.33111 1.01734 H -3.36074 0.55974 -0.50401 C 2.99833 -0.32187 -0.04153 H 3.33851 -1.20823 0.51276 H 3.50652 -0.33183 -1.01727 H 3.3608 0.56012 0.50342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3397 estimate D2E/DX2 ! ! R2 R(1,5) 1.0912 estimate D2E/DX2 ! ! R3 R(1,13) 1.4908 estimate D2E/DX2 ! ! R4 R(2,3) 1.3397 estimate D2E/DX2 ! ! R5 R(2,6) 1.0912 estimate D2E/DX2 ! ! R6 R(2,9) 1.4908 estimate D2E/DX2 ! ! R7 R(3,4) 1.4659 estimate D2E/DX2 ! ! R8 R(3,7) 1.0919 estimate D2E/DX2 ! ! R9 R(4,8) 1.0919 estimate D2E/DX2 ! ! R10 R(9,10) 1.0994 estimate D2E/DX2 ! ! R11 R(9,11) 1.1002 estimate D2E/DX2 ! ! R12 R(9,12) 1.0983 estimate D2E/DX2 ! ! R13 R(13,14) 1.0994 estimate D2E/DX2 ! ! R14 R(13,15) 1.1002 estimate D2E/DX2 ! ! R15 R(13,16) 1.0983 estimate D2E/DX2 ! ! A1 A(4,1,5) 121.5758 estimate D2E/DX2 ! ! A2 A(4,1,13) 123.6115 estimate D2E/DX2 ! ! A3 A(5,1,13) 114.8087 estimate D2E/DX2 ! ! A4 A(3,2,6) 121.5758 estimate D2E/DX2 ! ! A5 A(3,2,9) 123.6113 estimate D2E/DX2 ! ! A6 A(6,2,9) 114.8089 estimate D2E/DX2 ! ! A7 A(2,3,4) 123.8596 estimate D2E/DX2 ! ! A8 A(2,3,7) 121.6076 estimate D2E/DX2 ! ! A9 A(4,3,7) 114.5271 estimate D2E/DX2 ! ! A10 A(1,4,3) 123.8594 estimate D2E/DX2 ! ! A11 A(1,4,8) 121.6077 estimate D2E/DX2 ! ! A12 A(3,4,8) 114.5271 estimate D2E/DX2 ! ! A13 A(2,9,10) 111.1447 estimate D2E/DX2 ! ! A14 A(2,9,11) 110.7685 estimate D2E/DX2 ! ! A15 A(2,9,12) 113.0568 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.2735 estimate D2E/DX2 ! ! A17 A(10,9,12) 107.1675 estimate D2E/DX2 ! ! A18 A(11,9,12) 107.1504 estimate D2E/DX2 ! ! A19 A(1,13,14) 111.1439 estimate D2E/DX2 ! ! A20 A(1,13,15) 110.7691 estimate D2E/DX2 ! ! A21 A(1,13,16) 113.0571 estimate D2E/DX2 ! ! A22 A(14,13,15) 107.2734 estimate D2E/DX2 ! ! A23 A(14,13,16) 107.1674 estimate D2E/DX2 ! ! A24 A(15,13,16) 107.1505 estimate D2E/DX2 ! ! D1 D(5,1,4,3) 0.179 estimate D2E/DX2 ! ! D2 D(5,1,4,8) -178.8986 estimate D2E/DX2 ! ! D3 D(13,1,4,3) 179.4157 estimate D2E/DX2 ! ! D4 D(13,1,4,8) 0.338 estimate D2E/DX2 ! ! D5 D(4,1,13,14) 129.2605 estimate D2E/DX2 ! ! D6 D(4,1,13,15) -111.5851 estimate D2E/DX2 ! ! D7 D(4,1,13,16) 8.6921 estimate D2E/DX2 ! ! D8 D(5,1,13,14) -51.456 estimate D2E/DX2 ! ! D9 D(5,1,13,15) 67.6984 estimate D2E/DX2 ! ! D10 D(5,1,13,16) -172.0243 estimate D2E/DX2 ! ! D11 D(6,2,3,4) 0.1799 estimate D2E/DX2 ! ! D12 D(6,2,3,7) -178.8981 estimate D2E/DX2 ! ! D13 D(9,2,3,4) 179.4155 estimate D2E/DX2 ! ! D14 D(9,2,3,7) 0.3375 estimate D2E/DX2 ! ! D15 D(3,2,9,10) 129.2931 estimate D2E/DX2 ! ! D16 D(3,2,9,11) -111.5524 estimate D2E/DX2 ! ! D17 D(3,2,9,12) 8.7242 estimate D2E/DX2 ! ! D18 D(6,2,9,10) -51.4244 estimate D2E/DX2 ! ! D19 D(6,2,9,11) 67.7302 estimate D2E/DX2 ! ! D20 D(6,2,9,12) -171.9933 estimate D2E/DX2 ! ! D21 D(2,3,4,1) 42.4129 estimate D2E/DX2 ! ! D22 D(2,3,4,8) -138.4505 estimate D2E/DX2 ! ! D23 D(7,3,4,1) -138.4501 estimate D2E/DX2 ! ! D24 D(7,3,4,8) 40.6864 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 73 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.517813 -0.332450 -0.216421 2 6 0 -1.517810 -0.332434 0.216474 3 6 0 -0.727346 0.704732 -0.090672 4 6 0 0.727339 0.704756 0.090559 5 1 0 1.112384 -1.256666 -0.631355 6 1 0 -1.112373 -1.256573 0.631570 7 1 0 -1.134466 1.636136 -0.489489 8 1 0 1.134448 1.636232 0.489220 9 6 0 -2.998323 -0.321887 0.041581 10 1 0 -3.338573 -1.208625 -0.512068 11 1 0 -3.506501 -0.331107 1.017343 12 1 0 -3.360736 0.559735 -0.504005 13 6 0 2.998327 -0.321866 -0.041531 14 1 0 3.338506 -1.208228 0.512760 15 1 0 3.506516 -0.331826 -1.017274 16 1 0 3.360795 0.560118 0.503424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.066334 0.000000 3 C 2.476348 1.339733 0.000000 4 C 1.339732 2.476350 1.465931 0.000000 5 H 1.091200 2.913922 2.742996 2.125228 0.000000 6 H 2.913927 1.091200 2.125229 2.742999 2.558227 7 H 3.314284 2.126171 1.091932 2.161074 3.665619 8 H 2.126172 3.314289 2.161075 1.091932 3.102424 9 C 4.523512 1.490845 2.495751 3.864835 4.269024 10 H 4.943640 2.147944 3.264509 4.533853 4.452814 11 H 5.173578 2.143895 3.166127 4.456158 4.990888 12 H 4.967790 2.170583 2.669571 4.133630 4.829527 13 C 1.490845 4.523513 3.864836 2.495754 2.185984 14 H 2.147933 4.943542 4.533729 3.264346 2.503391 15 H 2.143900 5.173585 4.456302 3.166326 2.595406 16 H 2.170585 4.967874 4.133613 2.669545 3.105444 6 7 8 9 10 6 H 0.000000 7 H 3.102423 0.000000 8 H 3.665623 2.471000 0.000000 9 C 2.185985 2.754969 4.595042 0.000000 10 H 2.503233 3.598786 5.394785 1.099364 0.000000 11 H 2.595603 3.430326 5.068308 1.100201 1.771253 12 H 3.105421 2.472878 4.727792 1.098301 1.768517 13 C 4.269028 4.595043 2.754975 5.997226 6.415921 14 H 4.452727 5.394663 3.598524 6.415841 6.755269 15 H 4.990789 5.068545 3.430668 6.590463 6.919484 16 H 4.829702 4.727691 2.472821 6.436584 7.002943 11 12 13 14 15 11 H 0.000000 12 H 1.768996 0.000000 13 C 6.590454 6.436520 0.000000 14 H 6.919398 7.002810 1.099362 0.000000 15 H 7.302197 6.943880 1.100195 1.771246 0.000000 16 H 6.943929 6.796609 1.098296 1.768511 1.768989 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.522732 -0.319489 -0.178579 2 6 0 -1.522731 -0.319495 0.178577 3 6 0 -0.724860 0.717693 -0.108702 4 6 0 0.724860 0.717695 0.108703 5 1 0 1.127760 -1.243669 -0.603557 6 1 0 -1.127761 -1.243670 0.603566 7 1 0 -1.121919 1.649131 -0.517459 8 1 0 1.121916 1.649137 0.517456 9 6 0 -2.998429 -0.308927 -0.033135 10 1 0 -3.324787 -1.195618 -0.595159 11 1 0 -3.530752 -0.318224 0.929667 12 1 0 -3.347139 0.572741 -0.587506 13 6 0 2.998431 -0.308926 0.033132 14 1 0 3.324697 -1.195335 0.595651 15 1 0 3.530764 -0.318809 -0.929653 16 1 0 3.347216 0.573012 0.587017 --------------------------------------------------------------------- Rotational constants (GHZ): 14.4674090 1.3860208 1.3006359 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.877545688815 -0.603747125999 -0.337464978892 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 -2.877545395475 -0.603757805343 0.337460916816 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.369787391057 1.356242598383 -0.205416674076 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.369786392562 1.356247460592 0.205419630743 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 2.131158320933 -2.350194614729 -1.140558170657 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -2.131159259451 -2.350195076352 1.140574423729 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 -2.120119095785 3.116406227037 -0.977854958941 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 2.120113447861 3.116416862762 0.977851042390 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 -5.666210137034 -0.583787131275 -0.062615992504 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 25 - 25 -6.282936375338 -2.259390574549 -1.124687741197 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 26 - 26 -6.672154331842 -0.601356924421 1.756815845461 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 27 - 27 -6.325176530462 1.082324461835 -1.110225000427 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 C13 Shell 13 SP 6 bf 28 - 31 5.666212560403 -0.583785996832 0.062609580886 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 H14 Shell 14 S 6 bf 32 - 32 6.282766088366 -2.258856047185 1.125616362237 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 6.672176551016 -0.602461153826 -1.756788814521 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 6.325320875421 1.082834842276 1.109302114090 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7362282912 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.155111699960E-01 A.U. after 12 cycles NFock= 11 Conv=0.77D-08 -V/T= 1.0007 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.04084 -1.00186 -0.92759 -0.83043 -0.74896 Alpha occ. eigenvalues -- -0.67187 -0.59231 -0.55260 -0.52698 -0.51947 Alpha occ. eigenvalues -- -0.50671 -0.50208 -0.46337 -0.44349 -0.43255 Alpha occ. eigenvalues -- -0.38954 -0.33065 Alpha virt. eigenvalues -- 0.02973 0.07342 0.14908 0.16961 0.19657 Alpha virt. eigenvalues -- 0.20076 0.20351 0.21119 0.21129 0.21751 Alpha virt. eigenvalues -- 0.22153 0.22613 0.22755 0.24391 0.24495 Alpha virt. eigenvalues -- 0.24808 0.24994 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.04084 -1.00186 -0.92759 -0.83043 -0.74896 1 1 C 1S 0.39251 0.39019 0.05911 0.24306 0.32085 2 1PX -0.04810 0.07776 0.23065 -0.19710 -0.08440 3 1PY 0.08357 0.05051 -0.09134 0.13108 -0.13990 4 1PZ 0.02853 0.02645 -0.00257 0.01690 -0.04654 5 2 C 1S 0.39250 -0.39020 0.05912 -0.24306 0.32085 6 1PX 0.04810 0.07776 -0.23065 -0.19710 0.08440 7 1PY 0.08357 -0.05052 -0.09134 -0.13108 -0.13989 8 1PZ -0.02853 0.02645 0.00257 0.01690 0.04655 9 3 C 1S 0.43131 -0.20148 -0.32932 -0.30429 -0.20453 10 1PX 0.02169 0.15416 -0.14454 0.18644 -0.13915 11 1PY -0.09498 0.07232 -0.01389 0.07616 -0.29240 12 1PZ 0.03122 -0.01571 -0.01716 -0.01799 0.04643 13 4 C 1S 0.43131 0.20147 -0.32933 0.30428 -0.20453 14 1PX -0.02169 0.15416 0.14453 0.18645 0.13915 15 1PY -0.09498 -0.07232 -0.01389 -0.07616 -0.29240 16 1PZ -0.03122 -0.01571 0.01716 -0.01799 -0.04643 17 5 H 1S 0.15521 0.13680 0.02485 0.08209 0.25147 18 6 H 1S 0.15520 -0.13680 0.02485 -0.08209 0.25147 19 7 H 1S 0.15389 -0.08806 -0.12356 -0.13424 -0.22266 20 8 H 1S 0.15389 0.08805 -0.12357 0.13423 -0.22266 21 9 C 1S 0.23829 -0.39251 0.42213 0.33100 -0.16601 22 1PX 0.08020 -0.08309 -0.00952 -0.14044 0.17940 23 1PY 0.01239 -0.00832 -0.02014 -0.03687 -0.05224 24 1PZ 0.00626 -0.00950 0.00704 -0.00623 0.04072 25 10 H 1S 0.09260 -0.16126 0.19880 0.19154 -0.09470 26 11 H 1S 0.09396 -0.16290 0.19618 0.18508 -0.10554 27 12 H 1S 0.10367 -0.16875 0.18025 0.15734 -0.14932 28 13 C 1S 0.23830 0.39251 0.42213 -0.33099 -0.16601 29 1PX -0.08020 -0.08308 0.00952 -0.14044 -0.17940 30 1PY 0.01239 0.00832 -0.02014 0.03687 -0.05224 31 1PZ -0.00626 -0.00950 -0.00704 -0.00623 -0.04072 32 14 H 1S 0.09261 0.16126 0.19880 -0.19153 -0.09471 33 15 H 1S 0.09396 0.16290 0.19619 -0.18508 -0.10552 34 16 H 1S 0.10367 0.16875 0.18025 -0.15733 -0.14932 6 7 8 9 10 O O O O O Eigenvalues -- -0.67187 -0.59231 -0.55260 -0.52698 -0.51947 1 1 C 1S -0.24911 -0.08542 0.06614 0.00932 0.00069 2 1PX -0.00422 -0.16783 0.24622 0.07085 0.00982 3 1PY 0.28571 -0.27139 -0.21061 -0.14742 -0.08781 4 1PZ 0.13797 -0.11663 -0.10398 0.19854 0.17722 5 2 C 1S 0.24912 -0.08542 0.06614 -0.00932 0.00068 6 1PX -0.00422 0.16783 -0.24622 0.07084 -0.00979 7 1PY -0.28571 -0.27139 -0.21061 0.14741 -0.08784 8 1PZ 0.13798 0.11664 0.10397 0.19854 -0.17721 9 3 C 1S -0.23371 0.03760 -0.00054 -0.01160 0.00281 10 1PX 0.12272 0.41026 -0.00110 -0.02418 -0.00042 11 1PY -0.15245 -0.04595 0.37459 -0.06131 0.01982 12 1PZ 0.12880 0.05874 -0.06011 0.22584 -0.09188 13 4 C 1S 0.23371 0.03760 -0.00054 0.01160 0.00279 14 1PX 0.12273 -0.41026 0.00110 -0.02420 0.00042 15 1PY 0.15245 -0.04595 0.37459 0.06132 0.01979 16 1PZ 0.12880 -0.05874 0.06011 0.22584 0.09186 17 5 H 1S -0.29342 0.18330 0.12978 0.02063 0.00478 18 6 H 1S 0.29342 0.18330 0.12978 -0.02064 0.00481 19 7 H 1S -0.24832 -0.11913 0.23482 -0.09454 0.03950 20 8 H 1S 0.24832 -0.11913 0.23482 0.09454 0.03946 21 9 C 1S -0.06115 0.04295 -0.02765 0.00428 -0.00116 22 1PX 0.15268 -0.22883 0.23958 -0.15117 0.09748 23 1PY -0.13940 -0.22179 -0.18186 0.25789 -0.21376 24 1PZ 0.08702 0.04533 0.16280 0.37112 -0.46589 25 10 H 1S -0.01369 0.17075 -0.01905 -0.24632 0.27096 26 11 H 1S -0.02570 0.12360 0.00470 0.28093 -0.32268 27 12 H 1S -0.15837 -0.06569 -0.21399 0.04675 0.02377 28 13 C 1S 0.06114 0.04295 -0.02765 -0.00428 -0.00116 29 1PX 0.15268 0.22882 -0.23959 -0.15119 -0.09753 30 1PY 0.13940 -0.22179 -0.18185 -0.25790 -0.21369 31 1PZ 0.08701 -0.04533 -0.16281 0.37113 0.46592 32 14 H 1S 0.01372 0.17069 -0.01913 0.24640 0.27104 33 15 H 1S 0.02566 0.12368 0.00477 -0.28084 -0.32263 34 16 H 1S 0.15838 -0.06571 -0.21398 -0.04692 0.02362 11 12 13 14 15 O O O O O Eigenvalues -- -0.50671 -0.50208 -0.46337 -0.44349 -0.43255 1 1 C 1S 0.05348 -0.03838 0.02176 -0.00710 0.00889 2 1PX -0.06082 -0.40370 0.02275 0.11378 -0.28907 3 1PY 0.10823 -0.00949 -0.24080 0.33246 -0.08830 4 1PZ 0.06989 -0.05771 -0.09911 0.08383 -0.08829 5 2 C 1S -0.05348 0.03838 0.02175 0.00710 0.00889 6 1PX -0.06082 -0.40370 -0.02275 0.11375 0.28907 7 1PY -0.10821 0.00947 -0.24079 -0.33245 -0.08832 8 1PZ 0.06992 -0.05773 0.09910 0.08383 0.08831 9 3 C 1S 0.11045 -0.09523 -0.04745 0.01006 -0.04946 10 1PX -0.02531 0.02760 0.18646 0.05697 -0.40314 11 1PY 0.24029 0.13217 0.13549 0.19222 0.13753 12 1PZ -0.14358 -0.10274 -0.00038 -0.20307 -0.08377 13 4 C 1S -0.11045 0.09524 -0.04746 -0.01006 -0.04946 14 1PX -0.02531 0.02759 -0.18646 0.05693 0.40315 15 1PY -0.24030 -0.13217 0.13550 -0.19223 0.13750 16 1PZ -0.14360 -0.10273 0.00038 -0.20308 0.08377 17 5 H 1S -0.04604 0.10338 0.20477 -0.29119 0.19959 18 6 H 1S 0.04603 -0.10338 0.20476 0.29117 0.19961 19 7 H 1S 0.24845 0.04783 0.02408 0.19546 0.22069 20 8 H 1S -0.24846 -0.04783 0.02409 -0.19548 0.22067 21 9 C 1S -0.01218 0.02290 0.00090 -0.03209 -0.07280 22 1PX -0.02968 0.40995 0.04340 -0.12550 -0.32237 23 1PY -0.30053 0.19876 0.40079 0.27583 -0.01552 24 1PZ 0.32198 0.11383 -0.16471 -0.06161 -0.03958 25 10 H 1S 0.05608 -0.23733 -0.19086 -0.13782 0.06254 26 11 H 1S 0.20926 -0.06227 -0.12693 -0.01214 0.05614 27 12 H 1S -0.28261 -0.00710 0.30187 0.22165 0.05688 28 13 C 1S 0.01218 -0.02290 0.00090 0.03210 -0.07279 29 1PX -0.02966 0.40993 -0.04340 -0.12553 0.32236 30 1PY 0.30057 -0.19878 0.40080 -0.27581 -0.01556 31 1PZ 0.32190 0.11387 0.16471 -0.06162 0.03959 32 14 H 1S -0.05597 0.23733 -0.19073 0.13773 0.06256 33 15 H 1S -0.20932 0.06232 -0.12709 0.01225 0.05615 34 16 H 1S 0.28255 0.00705 0.30190 -0.22168 0.05686 16 17 18 19 20 O O V V V Eigenvalues -- -0.38954 -0.33065 0.02973 0.07342 0.14908 1 1 C 1S 0.03973 -0.02179 -0.02209 -0.03566 0.14434 2 1PX -0.10724 -0.04122 -0.05736 0.07893 0.34040 3 1PY -0.04977 -0.20844 -0.22594 0.12768 0.01260 4 1PZ 0.37115 0.45716 0.49431 -0.42349 0.05885 5 2 C 1S -0.03973 -0.02179 0.02209 -0.03566 -0.14434 6 1PX -0.10725 0.04123 -0.05737 -0.07894 0.34039 7 1PY 0.04977 -0.20845 0.22595 0.12768 -0.01260 8 1PZ 0.37115 -0.45716 0.49432 0.42349 0.05885 9 3 C 1S 0.01631 0.00489 -0.00816 0.00792 0.17816 10 1PX -0.06499 0.04802 0.05883 0.05885 0.38388 11 1PY 0.30224 -0.10984 -0.15275 -0.20189 -0.02030 12 1PZ 0.41612 -0.42833 -0.39945 -0.48981 0.05326 13 4 C 1S -0.01631 0.00488 0.00816 0.00792 -0.17816 14 1PX -0.06500 -0.04802 0.05882 -0.05885 0.38388 15 1PY -0.30225 -0.10984 0.15275 -0.20189 0.02030 16 1PZ 0.41612 0.42832 -0.39945 0.48982 0.05326 17 5 H 1S -0.04180 0.00863 -0.00188 0.00040 0.06280 18 6 H 1S 0.04180 0.00863 0.00188 0.00040 -0.06280 19 7 H 1S 0.12519 0.05637 -0.04404 0.05572 0.05790 20 8 H 1S -0.12519 0.05636 0.04404 0.05572 -0.05790 21 9 C 1S 0.00151 0.00153 -0.00350 0.00480 0.14494 22 1PX 0.05199 -0.00615 -0.00547 0.01366 0.37592 23 1PY -0.03685 0.05210 -0.00762 -0.00367 0.00187 24 1PZ -0.16213 0.12963 -0.02103 0.00044 0.04755 25 10 H 1S 0.08702 -0.10488 0.07285 0.05673 0.03601 26 11 H 1S -0.14485 0.11585 -0.08072 -0.07635 0.04136 27 12 H 1S 0.03699 -0.01713 0.00970 0.01653 0.04928 28 13 C 1S -0.00150 0.00153 0.00350 0.00480 -0.14494 29 1PX 0.05198 0.00615 -0.00547 -0.01366 0.37593 30 1PY 0.03685 0.05210 0.00762 -0.00367 -0.00188 31 1PZ -0.16213 -0.12963 -0.02104 -0.00043 0.04756 32 14 H 1S -0.08708 -0.10492 -0.07288 0.05676 -0.03603 33 15 H 1S 0.14483 0.11582 0.08070 -0.07633 -0.04135 34 16 H 1S -0.03691 -0.01706 -0.00965 0.01649 -0.04928 21 22 23 24 25 V V V V V Eigenvalues -- 0.16961 0.19657 0.20076 0.20351 0.21119 1 1 C 1S -0.23152 0.02265 -0.16049 -0.15455 0.00048 2 1PX -0.42400 -0.08738 -0.22003 -0.09931 0.01000 3 1PY -0.03084 0.28892 0.12568 -0.19576 0.02973 4 1PZ -0.06523 0.07993 0.02529 -0.09851 -0.06191 5 2 C 1S -0.23152 0.02265 0.16049 0.15454 -0.00052 6 1PX 0.42400 0.08740 -0.22002 -0.09932 0.01007 7 1PY -0.03084 0.28894 -0.12566 0.19575 -0.02992 8 1PZ 0.06523 -0.07994 0.02529 -0.09851 -0.06230 9 3 C 1S -0.05976 -0.04436 0.22737 0.05722 -0.00760 10 1PX -0.02401 0.06994 0.33458 0.35965 0.00060 11 1PY -0.01795 0.26749 -0.12712 0.13946 -0.00391 12 1PZ 0.02240 -0.14087 0.08681 0.01789 0.02648 13 4 C 1S -0.05976 -0.04433 -0.22737 -0.05722 0.00759 14 1PX 0.02401 -0.06995 0.33457 0.35966 0.00063 15 1PY -0.01795 0.26749 0.12715 -0.13948 0.00390 16 1PZ -0.02240 0.14086 0.08682 0.01788 0.02624 17 5 H 1S -0.03497 0.24182 0.18676 -0.12230 0.00471 18 6 H 1S -0.03497 0.24183 -0.18674 0.12229 -0.00474 19 7 H 1S 0.08266 -0.23875 0.08459 -0.01736 0.01854 20 8 H 1S 0.08266 -0.23875 -0.08462 0.01738 -0.01848 21 9 C 1S 0.14489 -0.00474 -0.02114 -0.03293 0.00154 22 1PX 0.45809 0.04498 -0.24186 -0.14695 -0.05483 23 1PY -0.00100 0.24819 -0.18868 0.26723 0.18248 24 1PZ 0.05866 -0.07490 0.04630 -0.13519 0.41474 25 10 H 1S 0.06259 0.20496 -0.19430 0.14654 0.35336 26 11 H 1S 0.07242 0.10356 -0.14925 0.08772 -0.40212 27 12 H 1S 0.07034 -0.25744 0.15265 -0.33021 0.04626 28 13 C 1S 0.14489 -0.00474 0.02114 0.03294 -0.00150 29 1PX -0.45808 -0.04495 -0.24186 -0.14696 -0.05451 30 1PY -0.00098 0.24817 0.18870 -0.26722 -0.18150 31 1PZ -0.05867 0.07488 0.04631 -0.13519 0.41217 32 14 H 1S 0.06260 0.20484 0.19421 -0.14640 -0.35146 33 15 H 1S 0.07241 0.10368 0.14937 -0.08788 0.39952 34 16 H 1S 0.07033 -0.25745 -0.15268 0.33022 -0.04561 26 27 28 29 30 V V V V V Eigenvalues -- 0.21129 0.21751 0.22153 0.22613 0.22755 1 1 C 1S 0.00020 0.01075 0.26050 0.41136 0.16712 2 1PX 0.01274 -0.06942 -0.14062 -0.20199 -0.13079 3 1PY 0.03107 0.17022 -0.05581 -0.01033 0.33614 4 1PZ -0.06438 0.04226 -0.05247 -0.04616 0.12801 5 2 C 1S 0.00021 0.01076 -0.26049 0.41142 -0.16696 6 1PX -0.01268 0.06943 -0.14062 0.20204 -0.13070 7 1PY 0.03089 0.17025 0.05582 -0.01020 -0.33613 8 1PZ 0.06400 -0.04229 -0.05247 0.04611 0.12802 9 3 C 1S 0.00140 0.05359 0.35541 -0.21243 0.22407 10 1PX 0.00426 -0.01178 -0.02829 0.17573 -0.13328 11 1PY -0.00492 0.22980 0.08749 0.18328 -0.28221 12 1PZ -0.03537 -0.12335 -0.02887 -0.08055 0.05696 13 4 C 1S 0.00144 0.05360 -0.35541 -0.21235 -0.22414 14 1PX -0.00426 0.01179 -0.02829 -0.17567 -0.13334 15 1PY -0.00492 0.22976 -0.08749 0.18317 0.28229 16 1PZ 0.03552 0.12334 -0.02887 0.08053 0.05700 17 5 H 1S 0.00792 0.11920 -0.31524 -0.37957 0.13636 18 6 H 1S 0.00789 0.11922 0.31524 -0.37952 -0.13649 19 7 H 1S -0.00464 -0.28821 -0.37029 0.04162 0.03333 20 8 H 1S -0.00473 -0.28820 0.37029 0.04163 -0.03334 21 9 C 1S -0.00320 0.01072 0.09009 -0.10922 0.05196 22 1PX 0.05498 0.01517 -0.00613 -0.02516 0.01217 23 1PY -0.15257 -0.33167 -0.06736 -0.00684 0.24214 24 1PZ -0.42345 0.12692 0.04136 -0.00247 -0.10799 25 10 H 1S -0.33153 -0.20506 -0.09768 0.06427 0.09857 26 11 H 1S 0.41125 -0.11528 -0.09941 0.06385 0.06099 27 12 H 1S -0.07564 0.33794 0.02404 0.07127 -0.26154 28 13 C 1S -0.00320 0.01073 -0.09009 -0.10920 -0.05199 29 1PX -0.05532 -0.01518 -0.00613 0.02515 0.01218 30 1PY -0.15367 -0.33169 0.06737 -0.00676 -0.24217 31 1PZ 0.42596 -0.12686 0.04136 0.00254 -0.10799 32 14 H 1S -0.33384 -0.20497 0.09765 0.06428 -0.09847 33 15 H 1S 0.41360 -0.11541 0.09945 0.06389 -0.06109 34 16 H 1S -0.07569 0.33796 -0.02404 0.07117 0.26160 31 32 33 34 V V V V Eigenvalues -- 0.24391 0.24495 0.24808 0.24994 1 1 C 1S -0.20121 0.01800 0.04159 0.11557 2 1PX 0.05093 -0.01933 -0.15124 -0.20487 3 1PY 0.16304 0.30926 -0.06100 -0.05669 4 1PZ 0.06406 0.11904 -0.04882 -0.04802 5 2 C 1S 0.20121 0.01799 0.04168 -0.11555 6 1PX 0.05090 0.01934 0.15136 -0.20479 7 1PY -0.16301 0.30927 -0.06105 0.05667 8 1PZ 0.06404 -0.11904 0.04886 -0.04801 9 3 C 1S 0.15754 -0.32203 0.01602 0.04717 10 1PX -0.03698 0.22571 -0.02144 0.07004 11 1PY 0.28221 -0.09332 0.07354 -0.17917 12 1PZ -0.08500 0.07611 -0.03976 0.06333 13 4 C 1S -0.15757 -0.32201 0.01603 -0.04719 14 1PX -0.03700 -0.22571 0.02139 0.07004 15 1PY -0.28224 -0.09331 0.07340 0.17920 16 1PZ -0.08502 -0.07611 0.03971 0.06335 17 5 H 1S 0.29186 0.22101 -0.11339 -0.17813 18 6 H 1S -0.29183 0.22102 -0.11353 0.17808 19 7 H 1S -0.34754 0.36362 -0.06455 0.11666 20 8 H 1S 0.34758 0.36360 -0.06443 -0.11667 21 9 C 1S -0.21024 0.07844 0.43634 -0.39148 22 1PX 0.04570 -0.05801 -0.12989 0.11450 23 1PY 0.04134 -0.09722 0.02485 -0.01639 24 1PZ -0.00242 0.02750 -0.02896 0.02055 25 10 H 1S 0.15882 -0.10958 -0.26594 0.23649 26 11 H 1S 0.14161 -0.08679 -0.26951 0.24137 27 12 H 1S 0.11811 0.00535 -0.30437 0.26292 28 13 C 1S 0.21018 0.07840 0.43616 0.39172 29 1PX 0.04569 0.05800 0.12984 0.11457 30 1PY -0.04134 -0.09721 0.02484 0.01639 31 1PZ -0.00244 -0.02751 0.02894 0.02056 32 14 H 1S -0.15876 -0.10951 -0.26584 -0.23664 33 15 H 1S -0.14161 -0.08681 -0.26940 -0.24151 34 16 H 1S -0.11806 0.00538 -0.30425 -0.26309 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10528 2 1PX -0.02311 0.95670 3 1PY -0.05787 0.03009 1.03551 4 1PZ -0.02315 0.00618 0.02941 0.99572 5 2 C 1S -0.01247 0.01161 0.01879 -0.03119 1.10528 6 1PX -0.01161 0.00750 -0.00269 -0.00221 0.02311 7 1PY 0.01879 0.00269 0.04390 -0.09545 -0.05787 8 1PZ 0.03119 -0.00221 0.09545 -0.14596 0.02315 9 3 C 1S -0.00990 0.00550 -0.00112 0.01047 0.32740 10 1PX -0.02219 0.00778 -0.01175 -0.00925 -0.29928 11 1PY 0.01184 0.00487 -0.00614 0.02505 -0.39840 12 1PZ -0.00117 0.01438 -0.00639 -0.02257 0.10382 13 4 C 1S 0.32740 -0.29687 0.39783 0.11010 -0.00990 14 1PX 0.29928 -0.10035 0.37183 -0.00415 0.02219 15 1PY -0.39840 0.37129 -0.21707 -0.40477 0.01184 16 1PZ -0.10382 -0.01333 -0.40335 0.80338 0.00117 17 5 H 1S 0.56528 -0.29107 -0.68120 -0.31165 0.00289 18 6 H 1S 0.00289 -0.00939 -0.00164 0.01031 0.56528 19 7 H 1S 0.03536 -0.03226 0.00760 0.07055 -0.00076 20 8 H 1S -0.00076 0.01434 -0.01693 -0.00878 0.03536 21 9 C 1S 0.00078 -0.00127 -0.00416 0.00292 0.23547 22 1PX 0.00358 -0.00419 -0.00651 0.00778 0.48502 23 1PY -0.00215 -0.00034 -0.00505 0.00659 0.00666 24 1PZ -0.00168 -0.00121 -0.01030 0.01698 0.06470 25 10 H 1S 0.00407 0.00061 0.01308 -0.02278 -0.00110 26 11 H 1S -0.00458 0.00084 -0.01272 0.02014 0.00202 27 12 H 1S -0.00060 0.00010 0.00210 -0.00123 0.01003 28 13 C 1S 0.23547 0.42881 0.02313 0.06964 0.00078 29 1PX -0.48502 -0.69052 -0.02593 -0.12971 -0.00358 30 1PY 0.00666 0.00428 0.09085 -0.02576 -0.00215 31 1PZ -0.06470 -0.11380 -0.02889 0.12672 0.00168 32 14 H 1S -0.00109 0.00178 -0.01707 0.03106 0.00407 33 15 H 1S 0.00201 0.01114 0.01256 -0.03781 -0.00458 34 16 H 1S 0.01004 -0.00451 -0.00305 0.00441 -0.00060 6 7 8 9 10 6 1PX 0.95670 7 1PY -0.03009 1.03550 8 1PZ 0.00618 -0.02941 0.99572 9 3 C 1S 0.29687 0.39784 -0.11009 1.10407 10 1PX -0.10035 -0.37184 -0.00416 -0.01987 0.98336 11 1PY -0.37129 -0.21707 0.40477 0.05436 -0.03419 12 1PZ -0.01334 0.40335 0.80337 -0.02348 0.00158 13 4 C 1S -0.00550 -0.00112 -0.01047 0.26577 0.46855 14 1PX 0.00778 0.01175 -0.00925 -0.46855 -0.65120 15 1PY -0.00487 -0.00614 -0.02505 -0.02329 -0.02216 16 1PZ 0.01438 0.00639 -0.02257 -0.07817 -0.13455 17 5 H 1S 0.00939 -0.00164 -0.01031 -0.01627 -0.02400 18 6 H 1S 0.29107 -0.68120 0.31166 -0.00529 0.01585 19 7 H 1S -0.01434 -0.01693 0.00878 0.56189 -0.29500 20 8 H 1S 0.03226 0.00760 -0.07055 -0.01657 -0.01995 21 9 C 1S -0.42881 0.02313 -0.06965 -0.01662 0.01422 22 1PX -0.69052 0.02592 -0.12971 -0.02152 0.01333 23 1PY -0.00426 0.09085 0.02577 -0.02329 0.00587 24 1PZ -0.11379 0.02889 0.12672 0.00678 0.00927 25 10 H 1S -0.00178 -0.01707 -0.03104 0.03115 -0.03155 26 11 H 1S -0.01114 0.01256 0.03782 0.02172 -0.00076 27 12 H 1S 0.00451 -0.00306 -0.00443 -0.01745 0.00543 28 13 C 1S 0.00127 -0.00416 -0.00292 0.02825 0.04377 29 1PX -0.00419 0.00651 0.00778 -0.04723 -0.07357 30 1PY 0.00034 -0.00505 -0.00659 0.00658 0.00711 31 1PZ -0.00121 0.01030 0.01698 -0.00431 -0.00488 32 14 H 1S -0.00061 0.01308 0.02279 -0.00524 -0.00617 33 15 H 1S -0.00084 -0.01272 -0.02013 -0.00151 -0.00537 34 16 H 1S -0.00010 0.00209 0.00121 0.00298 0.00571 11 12 13 14 15 11 1PY 1.05682 12 1PZ -0.01040 1.04628 13 4 C 1S -0.02329 0.07817 1.10407 14 1PX 0.02215 -0.13455 0.01987 0.98336 15 1PY 0.09064 -0.02105 0.05436 0.03419 1.05683 16 1PZ 0.02105 0.20865 0.02348 0.00158 0.01040 17 5 H 1S -0.00095 -0.00181 -0.00529 -0.01585 0.02461 18 6 H 1S 0.02461 -0.00568 -0.01627 0.02400 -0.00095 19 7 H 1S 0.68468 -0.29704 -0.01657 0.01995 0.01068 20 8 H 1S 0.01068 0.01387 0.56189 0.29500 0.68468 21 9 C 1S -0.00420 0.00412 0.02825 -0.04377 -0.00526 22 1PX 0.02481 0.00488 0.04723 -0.07357 -0.00691 23 1PY -0.00675 -0.02570 0.00658 -0.00711 0.00140 24 1PZ -0.02109 -0.06419 0.00431 -0.00487 0.00140 25 10 H 1S 0.00563 0.08668 -0.00524 0.00618 -0.00253 26 11 H 1S -0.05672 -0.09016 -0.00151 0.00537 0.00352 27 12 H 1S 0.02248 0.00831 0.00298 -0.00571 -0.00150 28 13 C 1S -0.00526 0.00476 -0.01662 -0.01422 -0.00420 29 1PX 0.00691 -0.01040 0.02151 0.01333 -0.02481 30 1PY 0.00140 0.00443 -0.02329 -0.00587 -0.00675 31 1PZ -0.00140 -0.00619 -0.00678 0.00927 0.02109 32 14 H 1S -0.00253 -0.00220 0.03113 0.03154 0.00565 33 15 H 1S 0.00352 -0.00179 0.02174 0.00077 -0.05672 34 16 H 1S -0.00149 0.00165 -0.01745 -0.00543 0.02246 16 17 18 19 20 16 1PZ 1.04628 17 5 H 1S 0.00568 0.86313 18 6 H 1S 0.00181 0.01788 0.86313 19 7 H 1S -0.01387 0.00464 0.08782 0.85229 20 8 H 1S 0.29703 0.08782 0.00464 -0.00480 0.85229 21 9 C 1S -0.00476 -0.00122 -0.01608 -0.01848 -0.00606 22 1PX -0.01040 -0.00252 -0.03175 -0.02548 -0.01251 23 1PY -0.00443 0.00019 0.00951 0.00105 0.00082 24 1PZ -0.00619 0.00012 -0.00781 -0.00373 0.00398 25 10 H 1S 0.00220 0.00018 -0.00769 0.00333 -0.00354 26 11 H 1S 0.00179 0.00123 0.00217 0.00209 0.01079 27 12 H 1S -0.00165 -0.00041 0.06577 0.02070 -0.00350 28 13 C 1S -0.00412 -0.01608 -0.00122 -0.00606 -0.01848 29 1PX 0.00487 0.03175 0.00252 0.01251 0.02548 30 1PY 0.02570 0.00951 0.00019 0.00082 0.00104 31 1PZ -0.06419 0.00781 -0.00012 -0.00398 0.00373 32 14 H 1S -0.08671 -0.00767 0.00018 -0.00354 0.00333 33 15 H 1S 0.09013 0.00215 0.00123 0.01079 0.00209 34 16 H 1S -0.00826 0.06577 -0.00041 -0.00349 0.02070 21 22 23 24 25 21 9 C 1S 1.07907 22 1PX -0.03551 1.04798 23 1PY 0.00088 -0.00060 1.17894 24 1PZ -0.00604 -0.01795 -0.00436 1.17000 25 10 H 1S 0.49856 -0.22394 -0.69150 -0.42990 0.84186 26 11 H 1S 0.49685 -0.38558 -0.00997 0.75003 0.03064 27 12 H 1S 0.49834 -0.23795 0.69220 -0.42901 0.02625 28 13 C 1S 0.00272 0.00448 0.00091 0.00053 -0.00109 29 1PX -0.00448 -0.00728 -0.00155 -0.00098 0.00197 30 1PY 0.00091 0.00155 0.00035 0.00067 -0.00112 31 1PZ -0.00053 -0.00098 -0.00067 -0.00149 0.00253 32 14 H 1S -0.00109 -0.00197 -0.00112 -0.00253 0.00349 33 15 H 1S 0.00016 0.00076 0.00084 0.00232 -0.00317 34 16 H 1S 0.00067 0.00103 0.00007 -0.00001 0.00023 26 27 28 29 30 26 11 H 1S 0.83946 27 12 H 1S 0.02805 0.84354 28 13 C 1S 0.00016 0.00067 1.07907 29 1PX -0.00076 -0.00103 0.03551 1.04798 30 1PY 0.00084 0.00007 0.00088 0.00060 1.17894 31 1PZ -0.00232 0.00001 0.00604 -0.01795 0.00436 32 14 H 1S -0.00317 0.00023 0.49855 0.22387 -0.69128 33 15 H 1S 0.00283 -0.00026 0.49685 0.38559 -0.01043 34 16 H 1S -0.00026 -0.00009 0.49834 0.23801 0.69241 31 32 33 34 31 1PZ 1.17000 32 14 H 1S 0.43028 0.84185 33 15 H 1S -0.75002 0.03064 0.83946 34 16 H 1S 0.42864 0.02625 0.02805 0.84354 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10528 2 1PX 0.00000 0.95670 3 1PY 0.00000 0.00000 1.03551 4 1PZ 0.00000 0.00000 0.00000 0.99572 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10528 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.95670 7 1PY 0.00000 1.03550 8 1PZ 0.00000 0.00000 0.99572 9 3 C 1S 0.00000 0.00000 0.00000 1.10407 10 1PX 0.00000 0.00000 0.00000 0.00000 0.98336 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.04628 17 5 H 1S 0.00000 0.86313 18 6 H 1S 0.00000 0.00000 0.86313 19 7 H 1S 0.00000 0.00000 0.00000 0.85229 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85229 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 C 1S 1.07907 22 1PX 0.00000 1.04798 23 1PY 0.00000 0.00000 1.17894 24 1PZ 0.00000 0.00000 0.00000 1.17000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.84186 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 11 H 1S 0.83946 27 12 H 1S 0.00000 0.84354 28 13 C 1S 0.00000 0.00000 1.07907 29 1PX 0.00000 0.00000 0.00000 1.04798 30 1PY 0.00000 0.00000 0.00000 0.00000 1.17894 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PZ 1.17000 32 14 H 1S 0.00000 0.84185 33 15 H 1S 0.00000 0.00000 0.83946 34 16 H 1S 0.00000 0.00000 0.00000 0.84354 Gross orbital populations: 1 1 1 C 1S 1.10528 2 1PX 0.95670 3 1PY 1.03551 4 1PZ 0.99572 5 2 C 1S 1.10528 6 1PX 0.95670 7 1PY 1.03550 8 1PZ 0.99572 9 3 C 1S 1.10407 10 1PX 0.98336 11 1PY 1.05682 12 1PZ 1.04628 13 4 C 1S 1.10407 14 1PX 0.98336 15 1PY 1.05683 16 1PZ 1.04628 17 5 H 1S 0.86313 18 6 H 1S 0.86313 19 7 H 1S 0.85229 20 8 H 1S 0.85229 21 9 C 1S 1.07907 22 1PX 1.04798 23 1PY 1.17894 24 1PZ 1.17000 25 10 H 1S 0.84186 26 11 H 1S 0.83946 27 12 H 1S 0.84354 28 13 C 1S 1.07907 29 1PX 1.04798 30 1PY 1.17894 31 1PZ 1.17000 32 14 H 1S 0.84185 33 15 H 1S 0.83946 34 16 H 1S 0.84354 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.093200 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.093200 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.190538 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.190537 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.863128 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863128 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.852294 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.852294 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.475988 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.841858 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.839456 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843537 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.475988 0.000000 0.000000 0.000000 14 H 0.000000 0.841854 0.000000 0.000000 15 H 0.000000 0.000000 0.839460 0.000000 16 H 0.000000 0.000000 0.000000 0.843539 Mulliken charges: 1 1 C -0.093200 2 C -0.093200 3 C -0.190538 4 C -0.190537 5 H 0.136872 6 H 0.136872 7 H 0.147706 8 H 0.147706 9 C -0.475988 10 H 0.158142 11 H 0.160544 12 H 0.156463 13 C -0.475988 14 H 0.158146 15 H 0.160540 16 H 0.156461 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043672 2 C 0.043672 3 C -0.042833 4 C -0.042831 9 C -0.000840 13 C -0.000840 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.3364 Z= 0.0001 Tot= 0.3364 N-N= 1.347362282912D+02 E-N=-2.275888137016D+02 KE=-2.089001756662D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.040839 -1.050291 2 O -1.001861 -1.012645 3 O -0.927594 -0.938237 4 O -0.830433 -0.831003 5 O -0.748963 -0.757115 6 O -0.671869 -0.683100 7 O -0.592306 -0.558238 8 O -0.552600 -0.522238 9 O -0.526982 -0.517869 10 O -0.519473 -0.517549 11 O -0.506706 -0.510348 12 O -0.502083 -0.463975 13 O -0.463368 -0.464335 14 O -0.443491 -0.455266 15 O -0.432546 -0.418894 16 O -0.389538 -0.394860 17 O -0.330650 -0.349046 18 V 0.029733 -0.260312 19 V 0.073415 -0.232612 20 V 0.149082 -0.177244 21 V 0.169613 -0.164539 22 V 0.196572 -0.210250 23 V 0.200759 -0.183986 24 V 0.203514 -0.179899 25 V 0.211195 -0.215613 26 V 0.211286 -0.215381 27 V 0.217514 -0.208607 28 V 0.221527 -0.252920 29 V 0.226129 -0.215580 30 V 0.227553 -0.158909 31 V 0.243915 -0.217859 32 V 0.244954 -0.192777 33 V 0.248083 -0.223832 34 V 0.249944 -0.209729 Total kinetic energy from orbitals=-2.089001756662D+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 0.000051653 -0.000026818 0.000082341 2 6 -0.000050420 -0.000025685 -0.000082417 3 6 -0.000015497 -0.000021228 0.000040164 4 6 0.000014732 -0.000020032 -0.000040093 5 1 0.000018780 0.000027223 0.000035356 6 1 -0.000018722 0.000027147 -0.000035296 7 1 0.000007163 -0.000024283 0.000026655 8 1 -0.000007182 -0.000024450 -0.000026810 9 6 -0.000181906 0.000046907 -0.000025250 10 1 0.000053539 0.000249083 0.000102013 11 1 0.000080436 -0.000037238 -0.000221504 12 1 0.000085553 -0.000214700 0.000189867 13 6 0.000179689 0.000046685 0.000025118 14 1 -0.000053159 0.000247311 -0.000101278 15 1 -0.000079663 -0.000036861 0.000219567 16 1 -0.000084996 -0.000213061 -0.000188434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249083 RMS 0.000106370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000294890 RMS 0.000107429 Search for a local minimum. Step number 1 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00887 0.00887 0.01217 0.01748 0.01748 Eigenvalues --- 0.02107 0.02107 0.02886 0.02886 0.07047 Eigenvalues --- 0.07047 0.07303 0.07303 0.15999 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.22000 0.22000 0.33357 0.33357 0.33660 Eigenvalues --- 0.33661 0.33753 0.33753 0.33871 0.33871 Eigenvalues --- 0.34590 0.34590 0.34674 0.34674 0.36232 Eigenvalues --- 0.57265 0.57265 RFO step: Lambda=-9.76357311D-06 EMin= 8.87044223D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00793609 RMS(Int)= 0.00003666 Iteration 2 RMS(Cart)= 0.00003913 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53173 -0.00003 0.00000 -0.00006 -0.00006 2.53167 R2 2.06207 -0.00004 0.00000 -0.00013 -0.00013 2.06194 R3 2.81729 -0.00004 0.00000 -0.00013 -0.00013 2.81716 R4 2.53173 -0.00003 0.00000 -0.00006 -0.00006 2.53167 R5 2.06207 -0.00004 0.00000 -0.00013 -0.00013 2.06194 R6 2.81729 -0.00004 0.00000 -0.00013 -0.00013 2.81716 R7 2.77021 0.00004 0.00000 0.00011 0.00011 2.77032 R8 2.06345 -0.00003 0.00000 -0.00010 -0.00010 2.06336 R9 2.06345 -0.00003 0.00000 -0.00010 -0.00010 2.06336 R10 2.07750 -0.00027 0.00000 -0.00080 -0.00080 2.07670 R11 2.07908 -0.00023 0.00000 -0.00069 -0.00069 2.07838 R12 2.07549 -0.00029 0.00000 -0.00087 -0.00087 2.07462 R13 2.07749 -0.00027 0.00000 -0.00079 -0.00079 2.07670 R14 2.07907 -0.00023 0.00000 -0.00069 -0.00069 2.07838 R15 2.07548 -0.00029 0.00000 -0.00086 -0.00086 2.07462 A1 2.12190 0.00005 0.00000 0.00025 0.00025 2.12215 A2 2.15743 -0.00009 0.00000 -0.00043 -0.00043 2.15700 A3 2.00379 0.00004 0.00000 0.00017 0.00017 2.00396 A4 2.12190 0.00005 0.00000 0.00025 0.00025 2.12215 A5 2.15742 -0.00009 0.00000 -0.00043 -0.00043 2.15700 A6 2.00379 0.00004 0.00000 0.00017 0.00017 2.00397 A7 2.16176 0.00022 0.00000 0.00098 0.00098 2.16274 A8 2.12245 -0.00011 0.00000 -0.00050 -0.00050 2.12195 A9 1.99888 -0.00011 0.00000 -0.00047 -0.00047 1.99840 A10 2.16175 0.00022 0.00000 0.00098 0.00098 2.16274 A11 2.12245 -0.00011 0.00000 -0.00050 -0.00050 2.12195 A12 1.99888 -0.00011 0.00000 -0.00047 -0.00047 1.99840 A13 1.93984 0.00005 0.00000 0.00032 0.00032 1.94016 A14 1.93327 0.00003 0.00000 0.00021 0.00021 1.93348 A15 1.97321 -0.00001 0.00000 -0.00008 -0.00008 1.97313 A16 1.87228 -0.00003 0.00000 -0.00015 -0.00015 1.87212 A17 1.87043 -0.00002 0.00000 -0.00012 -0.00012 1.87030 A18 1.87013 -0.00002 0.00000 -0.00020 -0.00020 1.86993 A19 1.93983 0.00005 0.00000 0.00032 0.00032 1.94014 A20 1.93329 0.00003 0.00000 0.00021 0.00020 1.93349 A21 1.97322 -0.00001 0.00000 -0.00008 -0.00008 1.97314 A22 1.87227 -0.00003 0.00000 -0.00015 -0.00015 1.87212 A23 1.87042 -0.00002 0.00000 -0.00012 -0.00012 1.87030 A24 1.87013 -0.00002 0.00000 -0.00020 -0.00020 1.86993 D1 0.00312 -0.00007 0.00000 -0.00248 -0.00248 0.00065 D2 -3.12237 -0.00008 0.00000 -0.00285 -0.00285 -3.12522 D3 3.13139 -0.00007 0.00000 -0.00250 -0.00250 3.12889 D4 0.00590 -0.00008 0.00000 -0.00288 -0.00288 0.00302 D5 2.25602 -0.00005 0.00000 -0.00475 -0.00475 2.25127 D6 -1.94753 -0.00003 0.00000 -0.00460 -0.00460 -1.95213 D7 0.15171 -0.00005 0.00000 -0.00476 -0.00476 0.14694 D8 -0.89808 -0.00005 0.00000 -0.00477 -0.00477 -0.90284 D9 1.18156 -0.00003 0.00000 -0.00462 -0.00462 1.17694 D10 -3.00239 -0.00005 0.00000 -0.00478 -0.00478 -3.00717 D11 0.00314 -0.00007 0.00000 -0.00249 -0.00249 0.00065 D12 -3.12236 -0.00008 0.00000 -0.00286 -0.00286 -3.12522 D13 3.13139 -0.00007 0.00000 -0.00251 -0.00251 3.12888 D14 0.00589 -0.00008 0.00000 -0.00288 -0.00288 0.00301 D15 2.25659 -0.00005 0.00000 -0.00477 -0.00477 2.25182 D16 -1.94696 -0.00003 0.00000 -0.00462 -0.00462 -1.95157 D17 0.15227 -0.00005 0.00000 -0.00478 -0.00478 0.14748 D18 -0.89752 -0.00005 0.00000 -0.00479 -0.00479 -0.90231 D19 1.18211 -0.00003 0.00000 -0.00464 -0.00464 1.17748 D20 -3.00185 -0.00005 0.00000 -0.00480 -0.00480 -3.00665 D21 0.74024 -0.00011 0.00000 -0.00893 -0.00893 0.73131 D22 -2.41642 -0.00010 0.00000 -0.00858 -0.00858 -2.42500 D23 -2.41641 -0.00010 0.00000 -0.00859 -0.00859 -2.42500 D24 0.71011 -0.00010 0.00000 -0.00824 -0.00824 0.70187 Item Value Threshold Converged? Maximum Force 0.000295 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.019839 0.001800 NO RMS Displacement 0.007934 0.001200 NO Predicted change in Energy=-4.881789D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.518112 -0.334376 -0.212770 2 6 0 -1.518107 -0.334360 0.212817 3 6 0 -0.727456 0.703886 -0.090036 4 6 0 0.727448 0.703911 0.089907 5 1 0 1.112804 -1.261492 -0.621126 6 1 0 -1.112788 -1.261399 0.621335 7 1 0 -1.134909 1.636862 -0.484676 8 1 0 1.134889 1.636960 0.484389 9 6 0 -2.998941 -0.320802 0.041460 10 1 0 -3.341353 -1.200799 -0.520709 11 1 0 -3.504921 -0.340012 1.017805 12 1 0 -3.361680 0.566601 -0.493507 13 6 0 2.998945 -0.320782 -0.041402 14 1 0 3.341282 -1.200407 0.521397 15 1 0 3.504946 -0.340716 -1.017719 16 1 0 3.361730 0.566971 0.492949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.065901 0.000000 3 C 2.477020 1.339703 0.000000 4 C 1.339703 2.477021 1.465990 0.000000 5 H 1.091134 2.911482 2.744326 2.125295 0.000000 6 H 2.911483 1.091133 2.125294 2.744327 2.548915 7 H 3.316359 2.125807 1.091881 2.160768 3.670326 8 H 2.125807 3.316360 2.160768 1.091881 3.102205 9 C 4.524222 1.490777 2.495380 3.865018 4.269704 10 H 4.945697 2.147790 3.262784 4.533863 4.455702 11 H 5.171577 2.143705 3.167230 4.456874 4.985841 12 H 4.970205 2.170112 2.668477 4.132819 4.835206 13 C 1.490778 4.524220 3.865019 2.495383 2.185988 14 H 2.147780 4.945596 4.533741 3.262627 2.505035 15 H 2.143710 5.171588 4.457019 3.167424 2.593734 16 H 2.170114 4.970280 4.132803 2.668452 3.105175 6 7 8 9 10 6 H 0.000000 7 H 3.102204 0.000000 8 H 3.670326 2.468009 0.000000 9 C 2.185990 2.753885 4.595386 0.000000 10 H 2.504883 3.594720 5.394427 1.098943 0.000000 11 H 2.593925 3.432556 5.071567 1.099834 1.770518 12 H 3.105153 2.470636 4.724519 1.097840 1.767726 13 C 4.269699 4.595390 2.753891 5.998458 6.418998 14 H 4.455608 5.394309 3.594467 6.418915 6.763401 15 H 4.985742 5.071806 3.432886 6.589599 6.917989 16 H 4.835363 4.724425 2.470581 6.438177 7.005986 11 12 13 14 15 11 H 0.000000 12 H 1.768200 0.000000 13 C 6.589580 6.438120 0.000000 14 H 6.917890 7.005858 1.098944 0.000000 15 H 7.299425 6.946119 1.099832 1.770518 0.000000 16 H 6.946150 6.795391 1.097839 1.767726 1.768199 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.522881 -0.321048 -0.175431 2 6 0 -1.522879 -0.321055 0.175422 3 6 0 -0.725022 0.717214 -0.107820 4 6 0 0.725021 0.717217 0.107818 5 1 0 1.127727 -1.248126 -0.593705 6 1 0 -1.127722 -1.248132 0.593694 7 1 0 -1.122654 1.650227 -0.512271 8 1 0 1.122648 1.650229 0.512274 9 6 0 -2.999055 -0.307475 -0.032269 10 1 0 -3.327552 -1.187421 -0.602760 11 1 0 -3.528873 -0.326770 0.931347 12 1 0 -3.348537 0.579976 -0.575909 13 6 0 2.999056 -0.307475 0.032273 14 1 0 3.327458 -1.187152 0.603236 15 1 0 3.528894 -0.327325 -0.931318 16 1 0 3.348604 0.580230 0.575456 --------------------------------------------------------------------- Rotational constants (GHZ): 14.4944895 1.3857583 1.3001568 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7406213156 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15reactantsue.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 -0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.155031047737E-01 A.U. after 10 cycles NFock= 9 Conv=0.26D-08 -V/T= 1.0007 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 -0.000011867 -0.000065212 0.000044978 2 6 0.000012022 -0.000065265 -0.000044770 3 6 0.000149843 -0.000019259 0.000033112 4 6 -0.000149760 -0.000019454 -0.000033275 5 1 0.000021719 0.000026689 -0.000027720 6 1 -0.000021791 0.000026619 0.000027848 7 1 -0.000015681 0.000043705 0.000062572 8 1 0.000015705 0.000043653 -0.000062725 9 6 -0.000075277 0.000015783 -0.000025866 10 1 0.000007244 0.000048422 -0.000013955 11 1 0.000011787 -0.000042274 -0.000029819 12 1 -0.000004490 -0.000007697 0.000053597 13 6 0.000074705 0.000015719 0.000025800 14 1 -0.000007129 0.000048148 0.000013949 15 1 -0.000011625 -0.000042055 0.000029563 16 1 0.000004594 -0.000007523 -0.000053289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149843 RMS 0.000047087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000128233 RMS 0.000046403 Search for a local minimum. Step number 2 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -8.07D-06 DEPred=-4.88D-06 R= 1.65D+00 TightC=F SS= 1.41D+00 RLast= 2.51D-02 DXNew= 5.0454D-01 7.5201D-02 Trust test= 1.65D+00 RLast= 2.51D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00276 0.00887 0.01033 0.01748 0.01750 Eigenvalues --- 0.02106 0.02107 0.02886 0.03219 0.07046 Eigenvalues --- 0.07046 0.07301 0.07321 0.15975 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16119 0.21243 0.22000 Eigenvalues --- 0.22000 0.22081 0.33227 0.33357 0.33660 Eigenvalues --- 0.33692 0.33753 0.33811 0.33871 0.34542 Eigenvalues --- 0.34590 0.34665 0.34674 0.35914 0.40799 Eigenvalues --- 0.57265 0.57903 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.31119986D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.88432 -1.88432 Iteration 1 RMS(Cart)= 0.02591635 RMS(Int)= 0.00040738 Iteration 2 RMS(Cart)= 0.00043463 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53167 0.00005 -0.00011 0.00031 0.00021 2.53188 R2 2.06194 -0.00002 -0.00024 -0.00006 -0.00030 2.06164 R3 2.81716 0.00006 -0.00024 0.00064 0.00040 2.81756 R4 2.53167 0.00005 -0.00011 0.00032 0.00021 2.53188 R5 2.06194 -0.00002 -0.00024 -0.00006 -0.00030 2.06164 R6 2.81716 0.00006 -0.00024 0.00065 0.00041 2.81757 R7 2.77032 -0.00007 0.00021 -0.00066 -0.00045 2.76987 R8 2.06336 0.00002 -0.00018 0.00025 0.00007 2.06343 R9 2.06336 0.00002 -0.00018 0.00025 0.00007 2.06343 R10 2.07670 -0.00003 -0.00150 0.00038 -0.00112 2.07558 R11 2.07838 -0.00003 -0.00131 0.00031 -0.00099 2.07739 R12 2.07462 -0.00003 -0.00164 0.00047 -0.00117 2.07344 R13 2.07670 -0.00003 -0.00149 0.00038 -0.00111 2.07559 R14 2.07838 -0.00003 -0.00129 0.00031 -0.00098 2.07740 R15 2.07462 -0.00003 -0.00163 0.00047 -0.00116 2.07345 A1 2.12215 0.00003 0.00048 0.00019 0.00067 2.12282 A2 2.15700 -0.00003 -0.00080 -0.00001 -0.00082 2.15618 A3 2.00396 0.00000 0.00033 -0.00017 0.00016 2.00412 A4 2.12215 0.00003 0.00048 0.00019 0.00067 2.12282 A5 2.15700 -0.00003 -0.00080 -0.00001 -0.00082 2.15618 A6 2.00397 0.00000 0.00033 -0.00017 0.00016 2.00412 A7 2.16274 0.00013 0.00184 0.00086 0.00270 2.16544 A8 2.12195 -0.00006 -0.00095 -0.00040 -0.00134 2.12061 A9 1.99840 -0.00007 -0.00089 -0.00046 -0.00135 1.99705 A10 2.16274 0.00013 0.00185 0.00086 0.00271 2.16544 A11 2.12195 -0.00006 -0.00095 -0.00040 -0.00134 2.12061 A12 1.99840 -0.00007 -0.00089 -0.00046 -0.00135 1.99705 A13 1.94016 0.00001 0.00060 -0.00013 0.00047 1.94063 A14 1.93348 0.00000 0.00039 -0.00026 0.00013 1.93361 A15 1.97313 0.00002 -0.00015 0.00038 0.00023 1.97336 A16 1.87212 -0.00001 -0.00029 -0.00008 -0.00037 1.87176 A17 1.87030 -0.00001 -0.00023 0.00004 -0.00020 1.87011 A18 1.86993 -0.00001 -0.00038 0.00004 -0.00034 1.86959 A19 1.94014 0.00001 0.00060 -0.00013 0.00047 1.94062 A20 1.93349 0.00000 0.00039 -0.00026 0.00013 1.93362 A21 1.97314 0.00002 -0.00015 0.00038 0.00023 1.97337 A22 1.87212 -0.00001 -0.00028 -0.00008 -0.00036 1.87176 A23 1.87030 -0.00001 -0.00023 0.00004 -0.00020 1.87011 A24 1.86993 -0.00001 -0.00037 0.00004 -0.00034 1.86959 D1 0.00065 -0.00002 -0.00467 0.00027 -0.00440 -0.00375 D2 -3.12522 -0.00002 -0.00538 0.00000 -0.00538 -3.13060 D3 3.12889 -0.00001 -0.00471 0.00100 -0.00371 3.12518 D4 0.00302 -0.00002 -0.00542 0.00073 -0.00469 -0.00167 D5 2.25127 -0.00004 -0.00895 -0.00904 -0.01798 2.23329 D6 -1.95213 -0.00004 -0.00866 -0.00938 -0.01805 -1.97017 D7 0.14694 -0.00004 -0.00897 -0.00926 -0.01823 0.12871 D8 -0.90284 -0.00003 -0.00899 -0.00835 -0.01734 -0.92018 D9 1.17694 -0.00004 -0.00870 -0.00870 -0.01740 1.15954 D10 -3.00717 -0.00004 -0.00901 -0.00857 -0.01759 -3.02476 D11 0.00065 -0.00002 -0.00469 0.00027 -0.00442 -0.00377 D12 -3.12522 -0.00002 -0.00538 -0.00001 -0.00539 -3.13061 D13 3.12888 -0.00001 -0.00473 0.00101 -0.00373 3.12515 D14 0.00301 -0.00002 -0.00543 0.00072 -0.00470 -0.00169 D15 2.25182 -0.00004 -0.00898 -0.00907 -0.01806 2.23377 D16 -1.95157 -0.00004 -0.00870 -0.00942 -0.01812 -1.96969 D17 0.14748 -0.00004 -0.00901 -0.00930 -0.01831 0.12918 D18 -0.90231 -0.00003 -0.00902 -0.00838 -0.01740 -0.91971 D19 1.17748 -0.00004 -0.00874 -0.00873 -0.01747 1.16001 D20 -3.00665 -0.00004 -0.00905 -0.00861 -0.01765 -3.02430 D21 0.73131 -0.00010 -0.01683 -0.01517 -0.03200 0.69931 D22 -2.42500 -0.00009 -0.01618 -0.01491 -0.03109 -2.45609 D23 -2.42500 -0.00009 -0.01619 -0.01490 -0.03109 -2.45610 D24 0.70187 -0.00009 -0.01553 -0.01465 -0.03018 0.67169 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.065317 0.001800 NO RMS Displacement 0.025928 0.001200 NO Predicted change in Energy=-1.110588D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.517986 -0.338874 -0.202280 2 6 0 -1.517980 -0.338854 0.202327 3 6 0 -0.727749 0.703799 -0.086651 4 6 0 0.727741 0.703825 0.086490 5 1 0 1.112025 -1.274254 -0.590207 6 1 0 -1.112003 -1.274155 0.590425 7 1 0 -1.137360 1.642429 -0.465438 8 1 0 1.137339 1.642534 0.465094 9 6 0 -3.000044 -0.318999 0.040621 10 1 0 -3.346427 -1.177312 -0.550723 11 1 0 -3.499939 -0.373741 1.018164 12 1 0 -3.365864 0.586816 -0.458943 13 6 0 3.000046 -0.318982 -0.040547 14 1 0 3.346356 -1.176933 0.551377 15 1 0 3.499976 -0.374391 -1.018037 16 1 0 3.365897 0.587142 0.458443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.062809 0.000000 3 C 2.478682 1.339812 0.000000 4 C 1.339812 2.478681 1.465752 0.000000 5 H 1.090975 2.901724 2.747913 2.125650 0.000000 6 H 2.901720 1.090975 2.125649 2.747911 2.517974 7 H 3.323504 2.125150 1.091919 2.159677 3.685422 8 H 2.125149 3.323501 2.159676 1.091918 3.101926 9 C 4.524599 1.490992 2.495123 3.865832 4.268438 10 H 4.948425 2.147863 3.257516 4.532501 4.459680 11 H 5.164327 2.143588 3.172813 4.461215 4.966688 12 H 4.977427 2.169981 2.666821 4.131440 4.851010 13 C 1.490991 4.524592 3.865833 2.495123 2.186159 14 H 2.147854 4.948330 4.532390 3.257378 2.510960 15 H 2.143596 5.164342 4.461349 3.172982 2.587489 16 H 2.169985 4.977481 4.131426 2.666802 3.105544 6 7 8 9 10 6 H 0.000000 7 H 3.101927 0.000000 8 H 3.685421 2.457671 0.000000 9 C 2.186162 2.751888 4.598449 0.000000 10 H 2.510826 3.583042 5.393290 1.098349 0.000000 11 H 2.587652 3.442063 5.086806 1.099309 1.769378 12 H 3.105524 2.465885 4.716696 1.097220 1.766621 13 C 4.268422 4.598455 2.751889 6.000639 6.424541 14 H 4.459590 5.393183 3.582819 6.424462 6.782917 15 H 4.966596 5.087024 3.442341 6.585901 6.909146 16 H 4.851128 4.716621 2.465840 6.443670 7.013345 11 12 13 14 15 11 H 0.000000 12 H 1.767057 0.000000 13 C 6.585869 6.443628 0.000000 14 H 6.909034 7.013234 1.098355 0.000000 15 H 7.290056 6.955305 1.099312 1.769388 0.000000 16 H 6.955307 6.793983 1.097224 1.766629 1.767065 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.522331 -0.324938 -0.166482 2 6 0 -1.522327 -0.324947 0.166464 3 6 0 -0.725504 0.717732 -0.103700 4 6 0 0.725502 0.717734 0.103694 5 1 0 1.125623 -1.260275 -0.563967 6 1 0 -1.125611 -1.260291 0.563924 7 1 0 -1.126072 1.656404 -0.491937 8 1 0 1.126066 1.656401 0.491944 9 6 0 -3.000169 -0.305069 -0.030121 10 1 0 -3.332521 -1.163319 -0.629555 11 1 0 -3.522962 -0.359912 0.935363 12 1 0 -3.354113 0.600800 -0.538073 13 6 0 3.000168 -0.305070 0.030136 14 1 0 3.332430 -1.163084 0.629966 15 1 0 3.522995 -0.360378 -0.935307 16 1 0 3.354159 0.601001 0.537704 --------------------------------------------------------------------- Rotational constants (GHZ): 14.5295711 1.3857995 1.2990632 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7449165225 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15reactantsue.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 -0.000142 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.154880357202E-01 A.U. after 10 cycles NFock= 9 Conv=0.92D-08 -V/T= 1.0007 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 0.000039806 -0.000016338 0.000094730 2 6 -0.000040730 -0.000017174 -0.000094924 3 6 0.000213010 -0.000089682 -0.000028448 4 6 -0.000212595 -0.000090395 0.000028012 5 1 0.000039693 0.000031736 -0.000152410 6 1 -0.000039851 0.000032086 0.000152839 7 1 -0.000089855 0.000113439 0.000141811 8 1 0.000089875 0.000113687 -0.000141545 9 6 0.000252407 -0.000023528 0.000034798 10 1 -0.000024918 -0.000231085 -0.000197622 11 1 -0.000083178 -0.000052511 0.000234782 12 1 -0.000087884 0.000268484 -0.000119629 13 6 -0.000250011 -0.000023488 -0.000034616 14 1 0.000024612 -0.000229225 0.000196374 15 1 0.000082363 -0.000052454 -0.000232599 16 1 0.000087256 0.000266449 0.000118447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000268484 RMS 0.000136455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000305416 RMS 0.000103725 Search for a local minimum. Step number 3 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.51D-05 DEPred=-1.11D-05 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 8.87D-02 DXNew= 5.0454D-01 2.6620D-01 Trust test= 1.36D+00 RLast= 8.87D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00138 0.00887 0.01037 0.01749 0.01751 Eigenvalues --- 0.02106 0.02110 0.02886 0.03790 0.07043 Eigenvalues --- 0.07056 0.07298 0.07322 0.15977 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16053 0.16281 0.21718 0.22000 Eigenvalues --- 0.22000 0.22225 0.33357 0.33660 0.33691 Eigenvalues --- 0.33753 0.33778 0.33851 0.33871 0.34545 Eigenvalues --- 0.34590 0.34663 0.34674 0.36105 0.48211 Eigenvalues --- 0.57265 0.58280 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.50838408D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.15205 -2.47214 1.32010 Iteration 1 RMS(Cart)= 0.02789267 RMS(Int)= 0.00048596 Iteration 2 RMS(Cart)= 0.00052593 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53188 0.00003 0.00031 -0.00022 0.00009 2.53197 R2 2.06164 0.00001 -0.00018 -0.00008 -0.00026 2.06138 R3 2.81756 -0.00005 0.00063 -0.00105 -0.00041 2.81715 R4 2.53188 0.00003 0.00031 -0.00023 0.00009 2.53197 R5 2.06164 0.00001 -0.00018 -0.00008 -0.00026 2.06138 R6 2.81757 -0.00005 0.00064 -0.00105 -0.00041 2.81715 R7 2.76987 -0.00011 -0.00066 0.00007 -0.00059 2.76928 R8 2.06343 0.00008 0.00021 0.00013 0.00034 2.06377 R9 2.06343 0.00008 0.00021 0.00013 0.00034 2.06376 R10 2.07558 0.00029 -0.00024 0.00020 -0.00004 2.07553 R11 2.07739 0.00025 -0.00023 0.00014 -0.00008 2.07731 R12 2.07344 0.00031 -0.00020 0.00006 -0.00014 2.07330 R13 2.07559 0.00029 -0.00024 0.00019 -0.00004 2.07554 R14 2.07740 0.00025 -0.00022 0.00014 -0.00008 2.07731 R15 2.07345 0.00030 -0.00020 0.00006 -0.00014 2.07331 A1 2.12282 0.00000 0.00043 0.00035 0.00078 2.12360 A2 2.15618 0.00007 -0.00038 -0.00006 -0.00044 2.15575 A3 2.00412 -0.00006 -0.00005 -0.00030 -0.00034 2.00378 A4 2.12282 0.00000 0.00043 0.00035 0.00078 2.12360 A5 2.15618 0.00007 -0.00038 -0.00006 -0.00044 2.15575 A6 2.00412 -0.00006 -0.00005 -0.00029 -0.00034 2.00378 A7 2.16544 -0.00007 0.00182 0.00027 0.00210 2.16754 A8 2.12061 -0.00001 -0.00088 -0.00078 -0.00166 2.11895 A9 1.99705 0.00008 -0.00093 0.00049 -0.00044 1.99661 A10 2.16544 -0.00007 0.00182 0.00027 0.00210 2.16754 A11 2.12061 -0.00001 -0.00089 -0.00077 -0.00166 2.11895 A12 1.99705 0.00008 -0.00093 0.00049 -0.00044 1.99661 A13 1.94063 -0.00009 0.00012 -0.00070 -0.00058 1.94005 A14 1.93361 -0.00003 -0.00012 0.00028 0.00016 1.93377 A15 1.97336 0.00000 0.00037 -0.00033 0.00004 1.97341 A16 1.87176 0.00005 -0.00022 0.00035 0.00013 1.87188 A17 1.87011 0.00004 -0.00006 0.00015 0.00009 1.87019 A18 1.86959 0.00003 -0.00013 0.00031 0.00019 1.86978 A19 1.94062 -0.00009 0.00013 -0.00070 -0.00058 1.94004 A20 1.93362 -0.00003 -0.00012 0.00028 0.00016 1.93378 A21 1.97337 0.00000 0.00037 -0.00033 0.00004 1.97341 A22 1.87176 0.00005 -0.00022 0.00035 0.00013 1.87189 A23 1.87011 0.00004 -0.00006 0.00015 0.00009 1.87019 A24 1.86959 0.00003 -0.00013 0.00031 0.00019 1.86978 D1 -0.00375 0.00009 -0.00180 0.00164 -0.00016 -0.00391 D2 -3.13060 0.00010 -0.00243 0.00261 0.00019 -3.13041 D3 3.12518 0.00008 -0.00098 0.00097 -0.00001 3.12517 D4 -0.00167 0.00010 -0.00161 0.00194 0.00034 -0.00133 D5 2.23329 -0.00003 -0.01445 -0.00795 -0.02240 2.21089 D6 -1.97017 -0.00005 -0.01472 -0.00778 -0.02250 -1.99268 D7 0.12871 -0.00002 -0.01472 -0.00740 -0.02212 0.10659 D8 -0.92018 -0.00003 -0.01368 -0.00857 -0.02225 -0.94243 D9 1.15954 -0.00005 -0.01395 -0.00841 -0.02236 1.13719 D10 -3.02476 -0.00002 -0.01395 -0.00803 -0.02197 -3.04673 D11 -0.00377 0.00009 -0.00180 0.00164 -0.00016 -0.00393 D12 -3.13061 0.00010 -0.00244 0.00263 0.00019 -3.13042 D13 3.12515 0.00008 -0.00098 0.00096 -0.00001 3.12514 D14 -0.00169 0.00010 -0.00161 0.00195 0.00034 -0.00136 D15 2.23377 -0.00003 -0.01451 -0.00797 -0.02248 2.21129 D16 -1.96969 -0.00005 -0.01478 -0.00781 -0.02259 -1.99229 D17 0.12918 -0.00002 -0.01478 -0.00743 -0.02221 0.10697 D18 -0.91971 -0.00003 -0.01373 -0.00861 -0.02234 -0.94205 D19 1.16001 -0.00005 -0.01400 -0.00844 -0.02245 1.13756 D20 -3.02430 -0.00002 -0.01400 -0.00806 -0.02206 -3.04636 D21 0.69931 -0.00004 -0.02507 -0.01065 -0.03572 0.66359 D22 -2.45609 -0.00006 -0.02448 -0.01157 -0.03606 -2.49215 D23 -2.45610 -0.00006 -0.02448 -0.01158 -0.03606 -2.49216 D24 0.67169 -0.00007 -0.02389 -0.01251 -0.03640 0.63529 Item Value Threshold Converged? Maximum Force 0.000305 0.000450 YES RMS Force 0.000104 0.000300 YES Maximum Displacement 0.076124 0.001800 NO RMS Displacement 0.027916 0.001200 NO Predicted change in Energy=-5.502087D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.516712 -0.341904 -0.192583 2 6 0 -1.516704 -0.341878 0.192633 3 6 0 -0.728128 0.705942 -0.082036 4 6 0 0.728119 0.705969 0.081844 5 1 0 1.109355 -1.284309 -0.561175 6 1 0 -1.109333 -1.284199 0.561423 7 1 0 -1.141672 1.650720 -0.441277 8 1 0 1.141649 1.650832 0.440876 9 6 0 -2.999411 -0.318713 0.039499 10 1 0 -3.346597 -1.153395 -0.584269 11 1 0 -3.494227 -0.414024 1.016461 12 1 0 -3.369590 0.605535 -0.421437 13 6 0 2.999413 -0.318699 -0.039412 14 1 0 3.346534 -1.153029 0.584873 15 1 0 3.494270 -0.414612 -1.016298 16 1 0 3.369611 0.605810 0.420995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.057778 0.000000 3 C 2.479820 1.339859 0.000000 4 C 1.339861 2.479817 1.465440 0.000000 5 H 1.090837 2.890085 2.750821 2.126034 0.000000 6 H 2.890079 1.090837 2.126033 2.750817 2.486524 7 H 3.331576 2.124368 1.092098 2.159242 3.700796 8 H 2.124368 3.331571 2.159241 1.092097 3.101645 9 C 4.522142 1.490774 2.494678 3.866038 4.263232 10 H 4.946080 2.147240 3.250500 4.528162 4.457934 11 H 5.155240 2.143477 3.179988 4.467226 4.943612 12 H 4.982566 2.169760 2.665070 4.129722 4.863331 13 C 1.490772 4.522134 3.866040 2.494679 2.185625 14 H 2.147233 4.945999 4.528069 3.250386 2.517067 15 H 2.143485 5.155256 4.467341 3.180127 2.579017 16 H 2.169764 4.982604 4.129714 2.665058 3.105795 6 7 8 9 10 6 H 0.000000 7 H 3.101645 0.000000 8 H 3.700791 2.447804 0.000000 9 C 2.185627 2.749729 4.603107 0.000000 10 H 2.516956 3.570042 5.390636 1.098325 0.000000 11 H 2.579144 3.452925 5.107473 1.099264 1.769407 12 H 3.105780 2.460981 4.710362 1.097145 1.766600 13 C 4.263213 4.603117 2.749730 5.999343 6.423817 14 H 4.457858 5.390545 3.569858 6.423748 6.794474 15 H 4.943535 5.107661 3.453149 6.579651 6.894194 16 H 4.863414 4.710310 2.460951 6.447072 7.015184 11 12 13 14 15 11 H 0.000000 12 H 1.767084 0.000000 13 C 6.579614 6.447042 0.000000 14 H 6.894085 7.015093 1.098331 0.000000 15 H 7.278132 6.964707 1.099268 1.769416 0.000000 16 H 6.964691 6.791651 1.097150 1.766608 1.767091 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.520682 -0.327835 -0.158235 2 6 0 -1.520677 -0.327844 0.158211 3 6 0 -0.726084 0.720006 -0.098408 4 6 0 0.726081 0.720008 0.098398 5 1 0 1.121773 -1.270193 -0.536068 6 1 0 -1.121760 -1.270211 0.536014 7 1 0 -1.131387 1.664830 -0.466803 8 1 0 1.131378 1.664825 0.466814 9 6 0 -2.999537 -0.304654 -0.028447 10 1 0 -3.332513 -1.139259 -0.660016 11 1 0 -3.516343 -0.400083 0.937052 12 1 0 -3.359186 0.619651 -0.497532 13 6 0 2.999536 -0.304655 0.028466 14 1 0 3.332434 -1.139062 0.660347 15 1 0 3.516381 -0.400450 -0.936978 16 1 0 3.359218 0.619797 0.497248 --------------------------------------------------------------------- Rotational constants (GHZ): 14.5214207 1.3873657 1.2990266 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7598595516 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15reactantsue.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 -0.000139 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.154753337114E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 1.0007 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 -0.000035294 -0.000059929 0.000017720 2 6 0.000033503 -0.000061658 -0.000017318 3 6 0.000293719 0.000053631 -0.000050314 4 6 -0.000292287 0.000051930 0.000049754 5 1 -0.000008909 -0.000014583 -0.000167442 6 1 0.000008825 -0.000014416 0.000167770 7 1 -0.000072178 0.000082666 0.000121703 8 1 0.000072226 0.000082775 -0.000121612 9 6 0.000151884 -0.000038963 0.000053254 10 1 -0.000060291 -0.000264772 -0.000233284 11 1 -0.000115403 -0.000054065 0.000231992 12 1 -0.000133450 0.000297566 -0.000133995 13 6 -0.000149345 -0.000038741 -0.000053143 14 1 0.000059851 -0.000262852 0.000231880 15 1 0.000114484 -0.000053965 -0.000229769 16 1 0.000132664 0.000295377 0.000132804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000297566 RMS 0.000144154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000352762 RMS 0.000129031 Search for a local minimum. Step number 4 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.27D-05 DEPred=-5.50D-06 R= 2.31D+00 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 5.0454D-01 3.1740D-01 Trust test= 2.31D+00 RLast= 1.06D-01 DXMaxT set to 3.17D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00067 0.00887 0.01060 0.01749 0.01756 Eigenvalues --- 0.02106 0.02111 0.02886 0.03825 0.07044 Eigenvalues --- 0.07060 0.07300 0.07323 0.15965 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16029 0.16071 0.16169 0.21869 0.22000 Eigenvalues --- 0.22000 0.22848 0.33357 0.33660 0.33690 Eigenvalues --- 0.33753 0.33809 0.33868 0.33871 0.34578 Eigenvalues --- 0.34590 0.34674 0.34742 0.36141 0.48954 Eigenvalues --- 0.57265 0.60507 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.92161490D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.31463 -0.63670 -3.38505 2.70712 Iteration 1 RMS(Cart)= 0.03651159 RMS(Int)= 0.00084869 Iteration 2 RMS(Cart)= 0.00093699 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53197 0.00019 0.00041 0.00022 0.00064 2.53261 R2 2.06138 0.00007 -0.00021 0.00027 0.00006 2.06144 R3 2.81715 0.00016 0.00008 0.00016 0.00024 2.81739 R4 2.53197 0.00019 0.00041 0.00022 0.00064 2.53261 R5 2.06138 0.00007 -0.00021 0.00027 0.00006 2.06144 R6 2.81715 0.00016 0.00008 0.00016 0.00024 2.81739 R7 2.76928 -0.00012 -0.00138 0.00038 -0.00100 2.76828 R8 2.06377 0.00006 0.00075 -0.00022 0.00054 2.06430 R9 2.06376 0.00006 0.00075 -0.00022 0.00054 2.06430 R10 2.07553 0.00035 0.00134 -0.00014 0.00120 2.07673 R11 2.07731 0.00026 0.00109 -0.00038 0.00071 2.07802 R12 2.07330 0.00035 0.00138 -0.00042 0.00096 2.07426 R13 2.07554 0.00035 0.00133 -0.00014 0.00119 2.07673 R14 2.07731 0.00026 0.00108 -0.00038 0.00070 2.07802 R15 2.07331 0.00035 0.00137 -0.00042 0.00095 2.07426 A1 2.12360 -0.00006 0.00079 -0.00034 0.00045 2.12405 A2 2.15575 0.00013 0.00003 0.00037 0.00039 2.15614 A3 2.00378 -0.00007 -0.00081 -0.00002 -0.00083 2.00295 A4 2.12360 -0.00006 0.00079 -0.00034 0.00045 2.12405 A5 2.15575 0.00013 0.00003 0.00037 0.00039 2.15614 A6 2.00378 -0.00007 -0.00081 -0.00001 -0.00083 2.00295 A7 2.16754 -0.00015 0.00194 -0.00039 0.00155 2.16908 A8 2.11895 0.00004 -0.00173 -0.00030 -0.00203 2.11691 A9 1.99661 0.00012 -0.00022 0.00070 0.00049 1.99710 A10 2.16754 -0.00015 0.00194 -0.00039 0.00155 2.16909 A11 2.11895 0.00004 -0.00173 -0.00030 -0.00203 2.11691 A12 1.99661 0.00012 -0.00022 0.00070 0.00049 1.99710 A13 1.94005 -0.00008 -0.00131 -0.00026 -0.00157 1.93849 A14 1.93377 0.00001 -0.00026 0.00100 0.00074 1.93451 A15 1.97341 0.00004 0.00043 -0.00003 0.00040 1.97381 A16 1.87188 0.00003 0.00033 -0.00011 0.00023 1.87211 A17 1.87019 0.00001 0.00032 -0.00039 -0.00007 1.87012 A18 1.86978 0.00000 0.00056 -0.00026 0.00030 1.87008 A19 1.94004 -0.00008 -0.00130 -0.00026 -0.00156 1.93848 A20 1.93378 0.00001 -0.00026 0.00099 0.00074 1.93452 A21 1.97341 0.00004 0.00043 -0.00003 0.00040 1.97381 A22 1.87189 0.00003 0.00033 -0.00011 0.00022 1.87211 A23 1.87019 0.00001 0.00032 -0.00039 -0.00007 1.87012 A24 1.86978 0.00000 0.00055 -0.00025 0.00030 1.87008 D1 -0.00391 0.00011 0.00352 0.00110 0.00462 0.00071 D2 -3.13041 0.00011 0.00433 0.00042 0.00475 -3.12567 D3 3.12517 0.00012 0.00424 0.00183 0.00607 3.13125 D4 -0.00133 0.00012 0.00505 0.00115 0.00620 0.00487 D5 2.21089 -0.00003 -0.02878 -0.00494 -0.03372 2.17717 D6 -1.99268 -0.00005 -0.02937 -0.00460 -0.03397 -2.02665 D7 0.10659 -0.00001 -0.02855 -0.00423 -0.03278 0.07381 D8 -0.94243 -0.00002 -0.02809 -0.00426 -0.03235 -0.97478 D9 1.13719 -0.00004 -0.02869 -0.00391 -0.03260 1.10459 D10 -3.04673 0.00000 -0.02786 -0.00355 -0.03141 -3.07814 D11 -0.00393 0.00011 0.00353 0.00110 0.00463 0.00070 D12 -3.13042 0.00011 0.00433 0.00043 0.00475 -3.12567 D13 3.12514 0.00012 0.00426 0.00184 0.00609 3.13123 D14 -0.00136 0.00012 0.00505 0.00116 0.00621 0.00486 D15 2.21129 -0.00003 -0.02889 -0.00496 -0.03386 2.17743 D16 -1.99229 -0.00005 -0.02949 -0.00462 -0.03411 -2.02639 D17 0.10697 -0.00001 -0.02866 -0.00425 -0.03291 0.07406 D18 -0.94205 -0.00002 -0.02820 -0.00427 -0.03248 -0.97453 D19 1.13756 -0.00004 -0.02880 -0.00393 -0.03273 1.10483 D20 -3.04636 0.00000 -0.02797 -0.00356 -0.03153 -3.07790 D21 0.66359 -0.00002 -0.04447 -0.00262 -0.04709 0.61649 D22 -2.49215 -0.00002 -0.04524 -0.00199 -0.04723 -2.53938 D23 -2.49216 -0.00002 -0.04523 -0.00199 -0.04722 -2.53938 D24 0.63529 -0.00002 -0.04600 -0.00137 -0.04736 0.58793 Item Value Threshold Converged? Maximum Force 0.000353 0.000450 YES RMS Force 0.000129 0.000300 YES Maximum Displacement 0.108582 0.001800 NO RMS Displacement 0.036542 0.001200 NO Predicted change in Energy=-3.390194D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.513741 -0.342949 -0.183024 2 6 0 -1.513737 -0.342913 0.183101 3 6 0 -0.728664 0.712266 -0.074555 4 6 0 0.728658 0.712292 0.074342 5 1 0 1.102764 -1.292227 -0.529384 6 1 0 -1.102750 -1.292095 0.529713 7 1 0 -1.148743 1.664167 -0.407292 8 1 0 1.148727 1.664289 0.406821 9 6 0 -2.997390 -0.320681 0.037968 10 1 0 -3.341172 -1.123838 -0.628712 11 1 0 -3.487895 -0.471484 1.010527 12 1 0 -3.375696 0.624575 -0.372171 13 6 0 2.997391 -0.320669 -0.037879 14 1 0 3.341139 -1.123492 0.629225 15 1 0 3.487917 -0.471983 -1.010347 16 1 0 3.375709 0.624790 0.371784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.049536 0.000000 3 C 2.480651 1.340197 0.000000 4 C 1.340197 2.480649 1.464909 0.000000 5 H 1.090869 2.873136 2.752997 2.126626 0.000000 6 H 2.873134 1.090869 2.126627 2.752996 2.446626 7 H 3.341801 2.123713 1.092381 2.159322 3.718125 8 H 2.123713 3.341799 2.159321 1.092381 3.101545 9 C 4.516596 1.490900 2.495347 3.866754 4.251712 10 H 4.937470 2.146719 3.240920 4.519864 4.448234 11 H 5.143680 2.144403 3.192494 4.478513 4.911119 12 H 4.987832 2.170541 2.665153 4.129502 4.873956 13 C 1.490899 4.516592 3.866755 2.495347 2.185204 14 H 2.146713 4.937424 4.519802 3.240842 2.526098 15 H 2.144408 5.143688 4.478584 3.192581 2.567700 16 H 2.170542 4.987858 4.129497 2.665147 3.106982 6 7 8 9 10 6 H 0.000000 7 H 3.101545 0.000000 8 H 3.718125 2.437447 0.000000 9 C 2.185204 2.748704 4.611555 0.000000 10 H 2.526022 3.553695 5.385645 1.098959 0.000000 11 H 2.567781 3.470281 5.140452 1.099640 1.770367 12 H 3.106976 2.457906 4.707253 1.097651 1.767471 13 C 4.251704 4.611558 2.748704 5.995261 6.416506 14 H 4.448200 5.385578 3.553569 6.416466 6.799682 15 H 4.911069 5.140567 3.470423 6.571230 6.870736 16 H 4.874011 4.707221 2.457892 6.451491 7.012501 11 12 13 14 15 11 H 0.000000 12 H 1.767990 0.000000 13 C 6.571213 6.451471 0.000000 14 H 6.870677 7.012446 1.098960 0.000000 15 H 7.262636 6.979892 1.099639 1.770368 0.000000 16 H 6.979890 6.792270 1.097652 1.767472 1.767990 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.517362 -0.329598 -0.150119 2 6 0 -1.517360 -0.329602 0.150109 3 6 0 -0.726871 0.725610 -0.090272 4 6 0 0.726870 0.725610 0.090268 5 1 0 1.114010 -1.278826 -0.505464 6 1 0 -1.114005 -1.278834 0.505440 7 1 0 -1.139616 1.677560 -0.431930 8 1 0 1.139613 1.677558 0.431933 9 6 0 -2.997507 -0.307344 -0.027238 10 1 0 -3.326716 -1.110407 -0.701346 11 1 0 -3.509037 -0.458281 0.934408 12 1 0 -3.366807 0.637971 -0.445371 13 6 0 2.997506 -0.307344 0.027246 14 1 0 3.326671 -1.110261 0.701552 15 1 0 3.509056 -0.458524 -0.934351 16 1 0 3.366830 0.638056 0.445168 --------------------------------------------------------------------- Rotational constants (GHZ): 14.4440755 1.3904324 1.2996091 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7699472212 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15reactantsue.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 -0.000158 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.154632622095E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 1.0007 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 0.000028425 0.000038391 0.000020787 2 6 -0.000029233 0.000038041 -0.000020969 3 6 0.000026480 0.000033695 -0.000090335 4 6 -0.000026118 0.000033722 0.000090136 5 1 -0.000019042 -0.000015860 -0.000073840 6 1 0.000019082 -0.000015746 0.000074092 7 1 0.000004289 -0.000040818 0.000029675 8 1 -0.000004317 -0.000040917 -0.000029582 9 6 0.000072360 -0.000002520 0.000094109 10 1 -0.000001974 -0.000049521 -0.000067588 11 1 -0.000017230 -0.000014095 -0.000013922 12 1 -0.000024665 0.000050898 -0.000006763 13 6 -0.000071514 -0.000002471 -0.000093846 14 1 0.000001940 -0.000049289 0.000067291 15 1 0.000017024 -0.000014045 0.000014090 16 1 0.000024494 0.000050536 0.000006663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094109 RMS 0.000043905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000101515 RMS 0.000037611 Search for a local minimum. Step number 5 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.21D-05 DEPred=-3.39D-06 R= 3.56D+00 TightC=F SS= 1.41D+00 RLast= 1.49D-01 DXNew= 5.3381D-01 4.4664D-01 Trust test= 3.56D+00 RLast= 1.49D-01 DXMaxT set to 4.47D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00066 0.00887 0.01120 0.01750 0.01758 Eigenvalues --- 0.02105 0.02112 0.02886 0.03144 0.07042 Eigenvalues --- 0.07044 0.07303 0.07320 0.15876 0.15995 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16011 0.16055 0.16154 0.21939 0.22000 Eigenvalues --- 0.22000 0.22460 0.33357 0.33660 0.33693 Eigenvalues --- 0.33728 0.33753 0.33857 0.33871 0.34590 Eigenvalues --- 0.34605 0.34674 0.34795 0.36032 0.40389 Eigenvalues --- 0.57265 0.58289 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-2.53549728D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.38514 -0.54460 -0.28098 1.28382 -0.84338 Iteration 1 RMS(Cart)= 0.00595189 RMS(Int)= 0.00002531 Iteration 2 RMS(Cart)= 0.00002660 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53261 -0.00001 0.00009 -0.00003 0.00006 2.53266 R2 2.06144 0.00004 0.00009 0.00007 0.00017 2.06161 R3 2.81739 -0.00003 -0.00013 -0.00001 -0.00014 2.81726 R4 2.53261 0.00000 0.00009 -0.00003 0.00006 2.53266 R5 2.06144 0.00004 0.00009 0.00007 0.00017 2.06161 R6 2.81739 -0.00003 -0.00013 -0.00001 -0.00014 2.81726 R7 2.76828 -0.00005 0.00000 -0.00028 -0.00028 2.76799 R8 2.06430 -0.00005 0.00004 -0.00017 -0.00013 2.06417 R9 2.06430 -0.00005 0.00004 -0.00017 -0.00013 2.06417 R10 2.07673 0.00008 0.00029 0.00005 0.00034 2.07708 R11 2.07802 0.00000 0.00014 -0.00017 -0.00003 2.07798 R12 2.07426 0.00005 0.00017 0.00003 0.00020 2.07446 R13 2.07673 0.00008 0.00029 0.00005 0.00034 2.07708 R14 2.07802 0.00000 0.00014 -0.00017 -0.00003 2.07798 R15 2.07426 0.00005 0.00017 0.00003 0.00020 2.07446 A1 2.12405 -0.00003 -0.00003 -0.00008 -0.00011 2.12394 A2 2.15614 0.00004 0.00022 0.00004 0.00026 2.15640 A3 2.00295 -0.00001 -0.00019 0.00004 -0.00014 2.00280 A4 2.12405 -0.00003 -0.00003 -0.00008 -0.00011 2.12394 A5 2.15614 0.00004 0.00022 0.00004 0.00026 2.15640 A6 2.00295 -0.00001 -0.00019 0.00004 -0.00014 2.00280 A7 2.16908 -0.00010 -0.00010 -0.00017 -0.00027 2.16881 A8 2.11691 0.00004 -0.00035 0.00017 -0.00018 2.11673 A9 1.99710 0.00006 0.00045 0.00000 0.00045 1.99755 A10 2.16909 -0.00010 -0.00010 -0.00017 -0.00028 2.16881 A11 2.11691 0.00004 -0.00035 0.00017 -0.00018 2.11673 A12 1.99710 0.00006 0.00045 0.00000 0.00045 1.99755 A13 1.93849 -0.00004 -0.00045 -0.00012 -0.00057 1.93791 A14 1.93451 0.00004 0.00038 0.00016 0.00053 1.93505 A15 1.97381 0.00001 -0.00002 0.00010 0.00008 1.97389 A16 1.87211 0.00000 0.00010 -0.00005 0.00005 1.87216 A17 1.87012 0.00001 -0.00006 -0.00003 -0.00009 1.87004 A18 1.87008 -0.00001 0.00007 -0.00007 0.00000 1.87008 A19 1.93848 -0.00004 -0.00045 -0.00012 -0.00057 1.93791 A20 1.93452 0.00004 0.00037 0.00016 0.00053 1.93505 A21 1.97381 0.00001 -0.00002 0.00010 0.00008 1.97389 A22 1.87211 0.00000 0.00010 -0.00005 0.00005 1.87216 A23 1.87012 0.00001 -0.00006 -0.00003 -0.00009 1.87004 A24 1.87008 -0.00001 0.00007 -0.00007 0.00000 1.87008 D1 0.00071 0.00003 0.00165 -0.00018 0.00147 0.00218 D2 -3.12567 0.00004 0.00176 0.00025 0.00201 -3.12365 D3 3.13125 0.00003 0.00187 -0.00028 0.00159 3.13284 D4 0.00487 0.00003 0.00198 0.00015 0.00213 0.00700 D5 2.17717 -0.00002 -0.00550 -0.00264 -0.00814 2.16903 D6 -2.02665 -0.00002 -0.00542 -0.00268 -0.00811 -2.03476 D7 0.07381 -0.00001 -0.00508 -0.00259 -0.00767 0.06614 D8 -0.97478 -0.00002 -0.00530 -0.00273 -0.00803 -0.98281 D9 1.10459 -0.00002 -0.00522 -0.00278 -0.00800 1.09659 D10 -3.07814 -0.00001 -0.00488 -0.00268 -0.00756 -3.08570 D11 0.00070 0.00003 0.00166 -0.00018 0.00148 0.00218 D12 -3.12567 0.00004 0.00177 0.00025 0.00202 -3.12365 D13 3.13123 0.00003 0.00187 -0.00028 0.00159 3.13283 D14 0.00486 0.00003 0.00198 0.00015 0.00213 0.00699 D15 2.17743 -0.00002 -0.00552 -0.00265 -0.00817 2.16925 D16 -2.02639 -0.00002 -0.00545 -0.00270 -0.00814 -2.03454 D17 0.07406 -0.00001 -0.00510 -0.00260 -0.00770 0.06635 D18 -0.97453 -0.00002 -0.00532 -0.00275 -0.00807 -0.98259 D19 1.10483 -0.00002 -0.00524 -0.00279 -0.00803 1.09680 D20 -3.07790 -0.00001 -0.00490 -0.00269 -0.00760 -3.08549 D21 0.61649 0.00003 -0.00588 0.00150 -0.00438 0.61211 D22 -2.53938 0.00003 -0.00599 0.00109 -0.00490 -2.54428 D23 -2.53938 0.00003 -0.00599 0.00109 -0.00489 -2.54428 D24 0.58793 0.00002 -0.00610 0.00069 -0.00541 0.58252 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.020118 0.001800 NO RMS Displacement 0.005952 0.001200 NO Predicted change in Energy=-6.986099D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.512926 -0.342358 -0.182711 2 6 0 -1.512923 -0.342320 0.182795 3 6 0 -0.728682 0.713814 -0.073640 4 6 0 0.728676 0.713841 0.073425 5 1 0 1.101019 -1.291799 -0.527793 6 1 0 -1.101008 -1.291660 0.528145 7 1 0 -1.149857 1.666236 -0.403264 8 1 0 1.149842 1.666360 0.402780 9 6 0 -2.996548 -0.321444 0.037918 10 1 0 -3.338350 -1.119292 -0.636412 11 1 0 -3.487255 -0.482130 1.008771 12 1 0 -3.376670 0.626794 -0.363852 13 6 0 2.996550 -0.321433 -0.037830 14 1 0 3.338327 -1.118952 0.636903 15 1 0 3.487269 -0.482609 -1.008594 16 1 0 3.376683 0.626998 0.363476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.047845 0.000000 3 C 2.480363 1.340228 0.000000 4 C 1.340228 2.480363 1.464759 0.000000 5 H 1.090957 2.870391 2.752553 2.126664 0.000000 6 H 2.870391 1.090957 2.126664 2.752553 2.442116 7 H 3.342679 2.123577 1.092313 2.159438 3.719129 8 H 2.123577 3.342679 2.159438 1.092313 3.101461 9 C 4.514916 1.490828 2.495480 3.866570 4.248726 10 H 4.933999 2.146385 3.238419 4.517183 4.444047 11 H 5.142079 2.144707 3.195562 4.480992 4.906001 12 H 4.988008 2.170612 2.665265 4.129486 4.874175 13 C 1.490828 4.514915 3.866571 2.495480 2.185111 14 H 2.146381 4.933964 4.517130 3.238351 2.528228 15 H 2.144710 5.142082 4.481050 3.195637 2.565180 16 H 2.170613 4.988033 4.129483 2.665261 3.107216 6 7 8 9 10 6 H 0.000000 7 H 3.101461 0.000000 8 H 3.719130 2.436867 0.000000 9 C 2.185111 2.748778 4.612704 0.000000 10 H 2.528162 3.550074 5.383646 1.099141 0.000000 11 H 2.565251 3.474586 5.146445 1.099622 1.770530 12 H 3.107211 2.457782 4.707200 1.097756 1.767646 13 C 4.248723 4.612706 2.748779 5.993576 6.412943 14 H 4.444024 5.383587 3.549964 6.412912 6.797010 15 H 4.905957 5.146542 3.474710 6.569706 6.865345 16 H 4.874226 4.707172 2.457772 6.451636 7.010062 11 12 13 14 15 11 H 0.000000 12 H 1.768059 0.000000 13 C 6.569697 6.451617 0.000000 14 H 6.865303 7.010016 1.099142 0.000000 15 H 7.260423 6.982846 1.099621 1.770530 0.000000 16 H 6.982851 6.792407 1.097756 1.767647 1.768059 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.516539 -0.329306 -0.149840 2 6 0 -1.516538 -0.329309 0.149834 3 6 0 -0.726909 0.726859 -0.089349 4 6 0 0.726909 0.726860 0.089347 5 1 0 1.112227 -1.278696 -0.503927 6 1 0 -1.112225 -1.278700 0.503915 7 1 0 -1.140822 1.679330 -0.427910 8 1 0 1.140820 1.679330 0.427912 9 6 0 -2.996664 -0.308407 -0.027243 10 1 0 -3.323734 -1.106157 -0.708955 11 1 0 -3.508350 -0.469230 0.932695 12 1 0 -3.367967 0.639890 -0.437041 13 6 0 2.996664 -0.308407 0.027247 14 1 0 3.323699 -1.106024 0.709132 15 1 0 3.508361 -0.469446 -0.932648 16 1 0 3.367989 0.639964 0.436854 --------------------------------------------------------------------- Rotational constants (GHZ): 14.4207855 1.3913199 1.3000903 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7764559663 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15reactantsue.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000010 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.154618482596E-01 A.U. after 9 cycles NFock= 8 Conv=0.75D-08 -V/T= 1.0007 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 0.000018547 0.000001747 -0.000032357 2 6 -0.000018505 0.000001864 0.000032306 3 6 -0.000064072 0.000027465 -0.000046963 4 6 0.000064070 0.000027705 0.000046899 5 1 -0.000006936 -0.000002148 -0.000023862 6 1 0.000006977 -0.000002107 0.000023973 7 1 0.000012993 -0.000023142 -0.000029271 8 1 -0.000013010 -0.000023172 0.000029286 9 6 0.000006759 0.000000442 0.000031174 10 1 0.000000649 0.000001001 -0.000020743 11 1 0.000001226 -0.000011442 -0.000023569 12 1 -0.000003851 0.000005900 0.000014318 13 6 -0.000006740 0.000000432 -0.000031074 14 1 -0.000000656 0.000000991 0.000020665 15 1 -0.000001250 -0.000011390 0.000023476 16 1 0.000003798 0.000005854 -0.000014260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064072 RMS 0.000023301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059416 RMS 0.000016387 Search for a local minimum. Step number 6 out of a maximum of 73 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= -1.41D-06 DEPred=-6.99D-07 R= 2.02D+00 TightC=F SS= 1.41D+00 RLast= 2.97D-02 DXNew= 7.5116D-01 8.9092D-02 Trust test= 2.02D+00 RLast= 2.97D-02 DXMaxT set to 4.47D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00055 0.00543 0.00887 0.01750 0.01764 Eigenvalues --- 0.02104 0.02139 0.02886 0.03046 0.07017 Eigenvalues --- 0.07044 0.07303 0.07319 0.15820 0.15956 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16036 0.16094 0.20777 0.22000 Eigenvalues --- 0.22000 0.22034 0.33357 0.33404 0.33626 Eigenvalues --- 0.33660 0.33753 0.33871 0.33871 0.34431 Eigenvalues --- 0.34590 0.34665 0.34674 0.36195 0.39409 Eigenvalues --- 0.57265 0.58206 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.28867660D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.07244 -1.06266 -0.17679 0.23786 -0.07085 Iteration 1 RMS(Cart)= 0.00589803 RMS(Int)= 0.00002651 Iteration 2 RMS(Cart)= 0.00002764 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53266 0.00002 0.00007 0.00005 0.00012 2.53278 R2 2.06161 0.00001 0.00020 0.00000 0.00020 2.06181 R3 2.81726 0.00000 -0.00005 -0.00010 -0.00014 2.81711 R4 2.53266 0.00002 0.00007 0.00005 0.00012 2.53278 R5 2.06161 0.00001 0.00020 0.00000 0.00020 2.06181 R6 2.81726 0.00000 -0.00005 -0.00010 -0.00015 2.81711 R7 2.76799 0.00006 -0.00025 0.00033 0.00008 2.76808 R8 2.06417 -0.00002 -0.00018 0.00000 -0.00019 2.06399 R9 2.06417 -0.00002 -0.00018 0.00000 -0.00019 2.06399 R10 2.07708 0.00001 0.00031 0.00005 0.00036 2.07744 R11 2.07798 -0.00002 -0.00008 -0.00005 -0.00013 2.07785 R12 2.07446 0.00000 0.00016 0.00002 0.00018 2.07464 R13 2.07708 0.00001 0.00031 0.00005 0.00036 2.07744 R14 2.07798 -0.00002 -0.00009 -0.00005 -0.00013 2.07785 R15 2.07446 0.00000 0.00016 0.00002 0.00018 2.07463 A1 2.12394 -0.00001 -0.00020 0.00002 -0.00018 2.12376 A2 2.15640 0.00001 0.00029 0.00001 0.00030 2.15670 A3 2.00280 0.00000 -0.00009 -0.00002 -0.00012 2.00269 A4 2.12394 -0.00001 -0.00020 0.00002 -0.00018 2.12376 A5 2.15640 0.00001 0.00029 0.00001 0.00030 2.15670 A6 2.00280 0.00000 -0.00009 -0.00002 -0.00012 2.00269 A7 2.16881 -0.00003 -0.00044 -0.00002 -0.00046 2.16835 A8 2.11673 0.00002 -0.00003 0.00002 -0.00001 2.11672 A9 1.99755 0.00001 0.00046 0.00000 0.00046 1.99801 A10 2.16881 -0.00003 -0.00044 -0.00002 -0.00046 2.16835 A11 2.11673 0.00002 -0.00003 0.00002 -0.00001 2.11672 A12 1.99755 0.00001 0.00046 0.00000 0.00046 1.99801 A13 1.93791 -0.00001 -0.00050 -0.00010 -0.00060 1.93731 A14 1.93505 0.00001 0.00056 0.00007 0.00063 1.93568 A15 1.97389 0.00000 0.00010 -0.00002 0.00008 1.97396 A16 1.87216 0.00000 0.00000 0.00002 0.00003 1.87218 A17 1.87004 0.00000 -0.00012 0.00001 -0.00011 1.86993 A18 1.87008 -0.00001 -0.00005 0.00002 -0.00003 1.87004 A19 1.93791 -0.00001 -0.00050 -0.00010 -0.00060 1.93731 A20 1.93505 0.00001 0.00056 0.00007 0.00063 1.93568 A21 1.97389 0.00000 0.00010 -0.00002 0.00008 1.97396 A22 1.87216 0.00000 0.00000 0.00002 0.00003 1.87218 A23 1.87004 0.00000 -0.00012 0.00001 -0.00011 1.86993 A24 1.87008 -0.00001 -0.00005 0.00002 -0.00003 1.87004 D1 0.00218 0.00000 0.00134 -0.00006 0.00128 0.00346 D2 -3.12365 0.00000 0.00179 -0.00032 0.00147 -3.12218 D3 3.13284 0.00000 0.00150 0.00027 0.00177 3.13461 D4 0.00700 0.00000 0.00195 0.00001 0.00197 0.00897 D5 2.16903 -0.00002 -0.00659 -0.00424 -0.01083 2.15820 D6 -2.03476 -0.00002 -0.00655 -0.00423 -0.01078 -2.04553 D7 0.06614 -0.00001 -0.00615 -0.00417 -0.01031 0.05582 D8 -0.98281 -0.00002 -0.00644 -0.00393 -0.01037 -0.99318 D9 1.09659 -0.00001 -0.00640 -0.00392 -0.01031 1.08627 D10 -3.08570 -0.00001 -0.00600 -0.00385 -0.00985 -3.09555 D11 0.00218 0.00000 0.00134 -0.00006 0.00129 0.00347 D12 -3.12365 0.00000 0.00180 -0.00032 0.00148 -3.12218 D13 3.13283 0.00000 0.00151 0.00027 0.00178 3.13461 D14 0.00699 0.00000 0.00196 0.00001 0.00197 0.00896 D15 2.16925 -0.00002 -0.00662 -0.00425 -0.01088 2.15838 D16 -2.03454 -0.00002 -0.00657 -0.00424 -0.01082 -2.04536 D17 0.06635 -0.00001 -0.00617 -0.00418 -0.01036 0.05600 D18 -0.98259 -0.00002 -0.00647 -0.00394 -0.01041 -0.99301 D19 1.09680 -0.00001 -0.00642 -0.00393 -0.01036 1.08644 D20 -3.08549 -0.00001 -0.00602 -0.00387 -0.00989 -3.09539 D21 0.61211 0.00003 -0.00146 0.00198 0.00051 0.61262 D22 -2.54428 0.00003 -0.00189 0.00222 0.00033 -2.54395 D23 -2.54428 0.00003 -0.00189 0.00222 0.00033 -2.54394 D24 0.58252 0.00003 -0.00232 0.00247 0.00015 0.58267 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.020446 0.001800 NO RMS Displacement 0.005898 0.001200 NO Predicted change in Energy=-9.389544D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.512424 -0.341366 -0.183924 2 6 0 -1.512422 -0.341324 0.184017 3 6 0 -0.728742 0.715100 -0.073268 4 6 0 0.728736 0.715128 0.073048 5 1 0 1.099797 -1.290195 -0.530167 6 1 0 -1.099788 -1.290044 0.530546 7 1 0 -1.150506 1.667212 -0.402707 8 1 0 1.150493 1.667341 0.402204 9 6 0 -2.995895 -0.322189 0.038143 10 1 0 -3.334917 -1.114674 -0.644180 11 1 0 -3.487626 -0.492949 1.006677 12 1 0 -3.377758 0.628872 -0.355479 13 6 0 2.995898 -0.322178 -0.038055 14 1 0 3.334905 -1.114346 0.644644 15 1 0 3.487631 -0.493402 -1.006504 16 1 0 3.377770 0.629062 0.355122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.047142 0.000000 3 C 2.480159 1.340292 0.000000 4 C 1.340292 2.480160 1.464803 0.000000 5 H 1.091064 2.869513 2.752002 2.126705 0.000000 6 H 2.869514 1.091064 2.126704 2.752003 2.441984 7 H 3.342671 2.123545 1.092214 2.159712 3.718382 8 H 2.123545 3.342672 2.159713 1.092214 3.101435 9 C 4.513826 1.490751 2.495670 3.866539 4.246729 10 H 4.930169 2.146036 3.235146 4.513964 4.439651 11 H 5.142082 2.145038 3.199548 4.484286 4.903258 12 H 4.988455 2.170672 2.665402 4.129694 4.874611 13 C 1.490751 4.513827 3.866539 2.495670 2.185046 14 H 2.146033 4.930144 4.513922 3.235091 2.531168 15 H 2.145040 5.142082 4.484329 3.199607 2.561938 16 H 2.170672 4.988477 4.129692 2.665399 3.107482 6 7 8 9 10 6 H 0.000000 7 H 3.101435 0.000000 8 H 3.718382 2.437720 0.000000 9 C 2.185047 2.749095 4.613383 0.000000 10 H 2.531115 3.545257 5.380839 1.099333 0.000000 11 H 2.561998 3.480630 5.152125 1.099552 1.770647 12 H 3.107480 2.457851 4.707182 1.097850 1.767805 13 C 4.246729 4.613384 2.749096 5.992277 6.408951 14 H 4.439638 5.380792 3.545167 6.408930 6.793202 15 H 4.903221 5.152198 3.480730 6.569378 6.860352 16 H 4.874655 4.707159 2.457845 6.452051 7.007096 11 12 13 14 15 11 H 0.000000 12 H 1.768057 0.000000 13 C 6.569376 6.452034 0.000000 14 H 6.860330 7.007061 1.099333 0.000000 15 H 7.259966 6.986910 1.099551 1.770646 0.000000 16 H 6.986923 6.792799 1.097849 1.767804 1.768056 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.516087 -0.328647 -0.150826 2 6 0 -1.516087 -0.328648 0.150824 3 6 0 -0.726963 0.727812 -0.089090 4 6 0 0.726963 0.727812 0.089090 5 1 0 1.111136 -1.277422 -0.506158 6 1 0 -1.111136 -1.277422 0.506160 7 1 0 -1.141416 1.679974 -0.427539 8 1 0 1.141416 1.679974 0.427539 9 6 0 -2.996013 -0.309486 -0.027479 10 1 0 -3.320020 -1.101868 -0.717177 11 1 0 -3.508823 -0.480389 0.930035 12 1 0 -3.369169 0.641635 -0.429223 13 6 0 2.996013 -0.309486 0.027478 14 1 0 3.319997 -1.101756 0.717316 15 1 0 3.508824 -0.480567 -0.930002 16 1 0 3.369189 0.641695 0.429061 --------------------------------------------------------------------- Rotational constants (GHZ): 14.3988435 1.3918687 1.3004590 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7788293633 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15reactantsue.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000013 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.154602557716E-01 A.U. after 9 cycles NFock= 8 Conv=0.55D-08 -V/T= 1.0007 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 -0.000057089 0.000007311 -0.000052487 2 6 0.000057555 0.000007569 0.000052603 3 6 -0.000084613 -0.000050560 -0.000005306 4 6 0.000084408 -0.000050474 0.000005309 5 1 0.000007237 0.000024876 0.000018461 6 1 -0.000007285 0.000024826 -0.000018488 7 1 0.000025644 0.000003204 -0.000069722 8 1 -0.000025627 0.000003245 0.000069650 9 6 -0.000053261 0.000011185 -0.000042027 10 1 0.000007945 0.000049462 0.000027184 11 1 0.000012469 -0.000012615 -0.000012229 12 1 0.000016496 -0.000033044 0.000029813 13 6 0.000052658 0.000011124 0.000041919 14 1 -0.000007879 0.000049228 -0.000027048 15 1 -0.000012297 -0.000012555 0.000011992 16 1 -0.000016361 -0.000032782 -0.000029623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084613 RMS 0.000037069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000054978 RMS 0.000024953 Search for a local minimum. Step number 7 out of a maximum of 73 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 7 DE= -1.59D-06 DEPred=-9.39D-07 R= 1.70D+00 TightC=F SS= 1.41D+00 RLast= 3.65D-02 DXNew= 7.5116D-01 1.0951D-01 Trust test= 1.70D+00 RLast= 3.65D-02 DXMaxT set to 4.47D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00042 0.00200 0.00887 0.01750 0.01768 Eigenvalues --- 0.02104 0.02140 0.02886 0.03815 0.07043 Eigenvalues --- 0.07092 0.07302 0.07318 0.15880 0.15989 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16036 0.16068 0.16539 0.21852 0.22000 Eigenvalues --- 0.22000 0.22962 0.33357 0.33539 0.33660 Eigenvalues --- 0.33753 0.33825 0.33871 0.34229 0.34590 Eigenvalues --- 0.34635 0.34674 0.35653 0.36164 0.40670 Eigenvalues --- 0.57265 0.59371 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.67932659D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.00042 -2.39390 0.15086 0.37807 -0.13545 Iteration 1 RMS(Cart)= 0.00861857 RMS(Int)= 0.00004340 Iteration 2 RMS(Cart)= 0.00004778 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53278 -0.00005 0.00008 -0.00017 -0.00009 2.53269 R2 2.06181 -0.00003 0.00029 -0.00009 0.00020 2.06201 R3 2.81711 0.00002 -0.00035 0.00030 -0.00005 2.81706 R4 2.53278 -0.00005 0.00007 -0.00016 -0.00009 2.53269 R5 2.06181 -0.00003 0.00029 -0.00009 0.00020 2.06201 R6 2.81711 0.00002 -0.00035 0.00030 -0.00006 2.81706 R7 2.76808 0.00003 0.00044 -0.00035 0.00010 2.76817 R8 2.06399 0.00001 -0.00041 0.00010 -0.00031 2.06368 R9 2.06399 0.00001 -0.00041 0.00010 -0.00031 2.06368 R10 2.07744 -0.00005 0.00030 0.00002 0.00032 2.07775 R11 2.07785 -0.00001 -0.00043 0.00016 -0.00027 2.07758 R12 2.07464 -0.00005 0.00003 0.00006 0.00009 2.07473 R13 2.07744 -0.00005 0.00030 0.00002 0.00031 2.07775 R14 2.07785 -0.00001 -0.00043 0.00016 -0.00027 2.07758 R15 2.07463 -0.00004 0.00003 0.00006 0.00009 2.07473 A1 2.12376 0.00001 -0.00032 -0.00005 -0.00038 2.12338 A2 2.15670 -0.00003 0.00035 -0.00003 0.00033 2.15703 A3 2.00269 0.00002 -0.00003 0.00008 0.00005 2.00274 A4 2.12376 0.00001 -0.00032 -0.00005 -0.00038 2.12338 A5 2.15670 -0.00003 0.00035 -0.00003 0.00033 2.15703 A6 2.00269 0.00002 -0.00002 0.00008 0.00005 2.00274 A7 2.16835 0.00002 -0.00090 -0.00006 -0.00096 2.16739 A8 2.11672 0.00002 0.00032 0.00028 0.00060 2.11732 A9 1.99801 -0.00004 0.00057 -0.00021 0.00036 1.99837 A10 2.16835 0.00002 -0.00090 -0.00006 -0.00096 2.16739 A11 2.11672 0.00002 0.00032 0.00028 0.00060 2.11732 A12 1.99801 -0.00004 0.00057 -0.00021 0.00036 1.99837 A13 1.93731 0.00002 -0.00068 -0.00004 -0.00071 1.93660 A14 1.93568 -0.00001 0.00090 -0.00004 0.00085 1.93653 A15 1.97396 0.00000 0.00004 0.00008 0.00011 1.97408 A16 1.87218 0.00000 0.00000 -0.00002 -0.00002 1.87216 A17 1.86993 0.00000 -0.00016 -0.00001 -0.00017 1.86975 A18 1.87004 0.00000 -0.00012 0.00004 -0.00008 1.86997 A19 1.93731 0.00002 -0.00067 -0.00004 -0.00071 1.93660 A20 1.93568 -0.00001 0.00089 -0.00004 0.00085 1.93653 A21 1.97396 0.00000 0.00003 0.00008 0.00011 1.97408 A22 1.87218 0.00000 0.00000 -0.00002 -0.00002 1.87216 A23 1.86993 0.00000 -0.00016 -0.00002 -0.00017 1.86976 A24 1.87004 0.00000 -0.00011 0.00004 -0.00008 1.86997 D1 0.00346 -0.00002 0.00084 -0.00037 0.00046 0.00392 D2 -3.12218 -0.00003 0.00103 -0.00022 0.00081 -3.12138 D3 3.13461 -0.00003 0.00145 -0.00048 0.00097 3.13557 D4 0.00897 -0.00003 0.00164 -0.00033 0.00131 0.01028 D5 2.15820 -0.00001 -0.01332 -0.00500 -0.01832 2.13988 D6 -2.04553 -0.00001 -0.01317 -0.00508 -0.01825 -2.06379 D7 0.05582 -0.00002 -0.01265 -0.00501 -0.01766 0.03816 D8 -0.99318 -0.00001 -0.01275 -0.00510 -0.01785 -1.01103 D9 1.08627 -0.00001 -0.01260 -0.00518 -0.01778 1.06849 D10 -3.09555 -0.00002 -0.01208 -0.00511 -0.01719 -3.11275 D11 0.00347 -0.00002 0.00084 -0.00038 0.00047 0.00393 D12 -3.12218 -0.00003 0.00103 -0.00023 0.00081 -3.12137 D13 3.13461 -0.00003 0.00145 -0.00048 0.00098 3.13558 D14 0.00896 -0.00003 0.00164 -0.00033 0.00132 0.01028 D15 2.15838 -0.00001 -0.01337 -0.00502 -0.01839 2.13998 D16 -2.04536 -0.00001 -0.01323 -0.00510 -0.01833 -2.06368 D17 0.05600 -0.00002 -0.01271 -0.00503 -0.01774 0.03826 D18 -0.99301 -0.00001 -0.01280 -0.00512 -0.01792 -1.01093 D19 1.08644 -0.00001 -0.01266 -0.00520 -0.01786 1.06859 D20 -3.09539 -0.00002 -0.01214 -0.00513 -0.01726 -3.11265 D21 0.61262 0.00003 0.00934 0.00280 0.01215 0.62477 D22 -2.54395 0.00003 0.00916 0.00266 0.01183 -2.53212 D23 -2.54394 0.00003 0.00916 0.00267 0.01183 -2.53212 D24 0.58267 0.00004 0.00898 0.00253 0.01151 0.59418 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.024218 0.001800 NO RMS Displacement 0.008617 0.001200 NO Predicted change in Energy=-8.547066D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.512352 -0.339705 -0.187990 2 6 0 -1.512351 -0.339655 0.188096 3 6 0 -0.728638 0.715367 -0.074539 4 6 0 0.728634 0.715397 0.074307 5 1 0 1.099570 -1.286069 -0.541056 6 1 0 -1.099564 -1.285899 0.541476 7 1 0 -1.149573 1.665516 -0.410108 8 1 0 1.149563 1.665657 0.409566 9 6 0 -2.995498 -0.322701 0.038974 10 1 0 -3.330158 -1.108471 -0.653463 11 1 0 -3.489795 -0.505765 1.003785 12 1 0 -3.379023 0.631619 -0.345165 13 6 0 2.995501 -0.322692 -0.038883 14 1 0 3.330160 -1.108168 0.653887 15 1 0 3.489791 -0.506170 -1.003618 16 1 0 3.379030 0.631789 0.344848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.047994 0.000000 3 C 2.479533 1.340244 0.000000 4 C 1.340244 2.479535 1.464854 0.000000 5 H 1.091168 2.872193 2.750587 2.126530 0.000000 6 H 2.872196 1.091169 2.126530 2.750589 2.451136 7 H 3.340074 2.123715 1.092051 2.159872 3.713172 8 H 2.123715 3.340076 2.159872 1.092050 3.101430 9 C 4.513592 1.490721 2.495821 3.866272 4.246657 10 H 4.925197 2.145629 3.229465 4.508873 4.434712 11 H 5.144840 2.145513 3.205922 4.488910 4.904863 12 H 4.989360 2.170761 2.665481 4.129869 4.875827 13 C 1.490723 4.513595 3.866271 2.495822 2.185137 14 H 2.145628 4.925189 4.508850 3.229434 2.536743 15 H 2.145513 5.144836 4.488929 3.205953 2.556435 16 H 2.170761 4.989377 4.129868 2.665479 3.107883 6 7 8 9 10 6 H 0.000000 7 H 3.101429 0.000000 8 H 3.713173 2.440879 0.000000 9 C 2.185137 2.749931 4.612205 0.000000 10 H 2.536713 3.536831 5.375288 1.099500 0.000000 11 H 2.556471 3.491446 5.156725 1.099409 1.770652 12 H 3.107884 2.458375 4.706053 1.097898 1.767865 13 C 4.246662 4.612203 2.749932 5.991505 6.403836 14 H 4.434713 5.375260 3.536779 6.403829 6.787415 15 H 4.904842 5.156760 3.491503 6.571121 6.855442 16 H 4.875858 4.706038 2.458372 6.452845 7.002737 11 12 13 14 15 11 H 0.000000 12 H 1.767931 0.000000 13 C 6.571129 6.452834 0.000000 14 H 6.855444 7.002721 1.099500 0.000000 15 H 7.262526 6.993477 1.099409 1.770651 0.000000 16 H 6.993496 6.793187 1.097897 1.767865 1.767931 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.516177 -0.327291 -0.154183 2 6 0 -1.516178 -0.327291 0.154187 3 6 0 -0.726790 0.727771 -0.090693 4 6 0 0.726791 0.727771 0.090696 5 1 0 1.111392 -1.273597 -0.516541 6 1 0 -1.111395 -1.273593 0.516556 7 1 0 -1.140117 1.677975 -0.435436 8 1 0 1.140119 1.677977 0.435433 9 6 0 -2.995621 -0.310308 -0.028052 10 1 0 -3.314717 -1.095966 -0.727924 11 1 0 -3.511364 -0.493524 0.925437 12 1 0 -3.370461 0.644075 -0.420518 13 6 0 2.995622 -0.310308 0.028047 14 1 0 3.314709 -1.095895 0.728000 15 1 0 3.511356 -0.493633 -0.925425 16 1 0 3.370476 0.644111 0.420409 --------------------------------------------------------------------- Rotational constants (GHZ): 14.3871505 1.3919124 1.3008467 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7797305996 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15reactantsue.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 0.000060 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.154573952767E-01 A.U. after 10 cycles NFock= 9 Conv=0.29D-08 -V/T= 1.0007 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 -0.000046910 -0.000033105 -0.000083722 2 6 0.000048052 -0.000032574 0.000083827 3 6 -0.000119115 -0.000080253 0.000047791 4 6 0.000118499 -0.000080170 -0.000047736 5 1 0.000032794 0.000041035 0.000055383 6 1 -0.000032910 0.000041001 -0.000055495 7 1 0.000010420 0.000051390 -0.000098033 8 1 -0.000010379 0.000051602 0.000097984 9 6 -0.000077101 0.000011550 -0.000128381 10 1 0.000014904 0.000075789 0.000061689 11 1 0.000021476 -0.000016440 0.000025320 12 1 0.000036893 -0.000050365 0.000032898 13 6 0.000076072 0.000011386 0.000128070 14 1 -0.000014807 0.000075504 -0.000061458 15 1 -0.000021239 -0.000016350 -0.000025436 16 1 -0.000036650 -0.000050000 -0.000032700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128381 RMS 0.000061194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099964 RMS 0.000044541 Search for a local minimum. Step number 8 out of a maximum of 73 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 7 8 DE= -2.86D-06 DEPred=-8.55D-07 R= 3.35D+00 TightC=F SS= 1.41D+00 RLast= 6.64D-02 DXNew= 7.5116D-01 1.9925D-01 Trust test= 3.35D+00 RLast= 6.64D-02 DXMaxT set to 4.47D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00033 0.00112 0.00887 0.01750 0.01769 Eigenvalues --- 0.02104 0.02145 0.02886 0.03717 0.07043 Eigenvalues --- 0.07131 0.07301 0.07320 0.15892 0.15988 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16024 0.16059 0.16715 0.21958 0.22000 Eigenvalues --- 0.22000 0.24590 0.33357 0.33462 0.33660 Eigenvalues --- 0.33753 0.33844 0.33871 0.34130 0.34590 Eigenvalues --- 0.34641 0.34674 0.36123 0.36545 0.43181 Eigenvalues --- 0.57265 0.59171 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.74721983D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.82482 -2.40563 -1.49696 2.33811 -0.26034 Iteration 1 RMS(Cart)= 0.01017777 RMS(Int)= 0.00005152 Iteration 2 RMS(Cart)= 0.00006477 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53269 -0.00002 -0.00019 -0.00004 -0.00023 2.53246 R2 2.06201 -0.00007 -0.00009 -0.00009 -0.00018 2.06183 R3 2.81706 0.00000 0.00033 -0.00037 -0.00004 2.81702 R4 2.53269 -0.00003 -0.00019 -0.00004 -0.00023 2.53246 R5 2.06201 -0.00007 -0.00009 -0.00009 -0.00018 2.06183 R6 2.81706 0.00000 0.00033 -0.00037 -0.00004 2.81702 R7 2.76817 0.00010 0.00045 0.00007 0.00052 2.76870 R8 2.06368 0.00007 -0.00005 0.00016 0.00011 2.06379 R9 2.06368 0.00007 -0.00005 0.00016 0.00011 2.06379 R10 2.07775 -0.00010 -0.00004 -0.00012 -0.00016 2.07759 R11 2.07758 0.00002 -0.00016 0.00009 -0.00007 2.07751 R12 2.07473 -0.00007 -0.00010 -0.00009 -0.00019 2.07454 R13 2.07775 -0.00010 -0.00004 -0.00012 -0.00016 2.07759 R14 2.07758 0.00002 -0.00016 0.00009 -0.00007 2.07751 R15 2.07473 -0.00007 -0.00010 -0.00009 -0.00018 2.07454 A1 2.12338 0.00004 -0.00023 0.00025 0.00001 2.12340 A2 2.15703 -0.00006 -0.00001 -0.00015 -0.00016 2.15687 A3 2.00274 0.00002 0.00025 -0.00010 0.00015 2.00288 A4 2.12338 0.00004 -0.00023 0.00025 0.00002 2.12340 A5 2.15703 -0.00006 -0.00001 -0.00015 -0.00015 2.15687 A6 2.00274 0.00002 0.00024 -0.00010 0.00014 2.00288 A7 2.16739 0.00009 -0.00051 0.00012 -0.00040 2.16700 A8 2.11732 -0.00001 0.00094 -0.00009 0.00085 2.11817 A9 1.99837 -0.00008 -0.00042 -0.00004 -0.00045 1.99792 A10 2.16739 0.00009 -0.00051 0.00012 -0.00039 2.16700 A11 2.11732 -0.00001 0.00094 -0.00009 0.00085 2.11817 A12 1.99837 -0.00008 -0.00042 -0.00004 -0.00046 1.99792 A13 1.93660 0.00004 -0.00017 -0.00010 -0.00027 1.93633 A14 1.93653 -0.00005 0.00027 -0.00017 0.00010 1.93663 A15 1.97408 -0.00002 0.00010 -0.00018 -0.00008 1.97400 A16 1.87216 0.00000 -0.00009 0.00014 0.00005 1.87221 A17 1.86975 0.00000 -0.00009 0.00015 0.00006 1.86982 A18 1.86997 0.00002 -0.00004 0.00019 0.00016 1.87012 A19 1.93660 0.00004 -0.00017 -0.00010 -0.00027 1.93633 A20 1.93653 -0.00005 0.00027 -0.00017 0.00010 1.93663 A21 1.97408 -0.00002 0.00010 -0.00018 -0.00008 1.97400 A22 1.87216 0.00000 -0.00009 0.00014 0.00005 1.87221 A23 1.86976 0.00000 -0.00009 0.00015 0.00006 1.86982 A24 1.86997 0.00002 -0.00004 0.00019 0.00015 1.87012 D1 0.00392 -0.00004 -0.00175 -0.00003 -0.00178 0.00214 D2 -3.12138 -0.00005 -0.00233 0.00023 -0.00210 -3.12348 D3 3.13557 -0.00003 -0.00098 -0.00005 -0.00103 3.13454 D4 0.01028 -0.00004 -0.00156 0.00021 -0.00135 0.00892 D5 2.13988 0.00000 -0.01900 -0.00185 -0.02085 2.11904 D6 -2.06379 0.00000 -0.01904 -0.00185 -0.02089 -2.08468 D7 0.03816 -0.00002 -0.01883 -0.00185 -0.02068 0.01749 D8 -1.01103 0.00000 -0.01828 -0.00187 -0.02014 -1.03117 D9 1.06849 0.00000 -0.01832 -0.00187 -0.02019 1.04830 D10 -3.11275 -0.00002 -0.01811 -0.00187 -0.01998 -3.13272 D11 0.00393 -0.00004 -0.00176 -0.00003 -0.00179 0.00214 D12 -3.12137 -0.00005 -0.00234 0.00024 -0.00210 -3.12347 D13 3.13558 -0.00003 -0.00098 -0.00006 -0.00104 3.13454 D14 0.01028 -0.00004 -0.00156 0.00021 -0.00135 0.00893 D15 2.13998 0.00000 -0.01908 -0.00185 -0.02093 2.11905 D16 -2.06368 0.00000 -0.01913 -0.00185 -0.02098 -2.08466 D17 0.03826 -0.00002 -0.01891 -0.00185 -0.02076 0.01750 D18 -1.01093 0.00000 -0.01835 -0.00188 -0.02023 -1.03116 D19 1.06859 0.00000 -0.01840 -0.00188 -0.02028 1.04831 D20 -3.11265 -0.00002 -0.01818 -0.00188 -0.02006 -3.13271 D21 0.62477 0.00001 0.01872 0.00027 0.01898 0.64375 D22 -2.53212 0.00002 0.01927 0.00003 0.01929 -2.51283 D23 -2.53212 0.00002 0.01927 0.00002 0.01929 -2.51283 D24 0.59418 0.00003 0.01982 -0.00022 0.01960 0.61378 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.025791 0.001800 NO RMS Displacement 0.010181 0.001200 NO Predicted change in Energy=-1.706903D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.513669 -0.338957 -0.192920 2 6 0 -1.513667 -0.338899 0.193029 3 6 0 -0.728521 0.713021 -0.077030 4 6 0 0.728516 0.713054 0.076769 5 1 0 1.102510 -1.282632 -0.554678 6 1 0 -1.102502 -1.282443 0.555124 7 1 0 -1.146911 1.660516 -0.423309 8 1 0 1.146899 1.660673 0.422715 9 6 0 -2.996404 -0.321862 0.040072 10 1 0 -3.327946 -1.099705 -0.662602 11 1 0 -3.493185 -0.517042 1.001180 12 1 0 -3.379875 0.636431 -0.333813 13 6 0 2.996406 -0.321856 -0.039968 14 1 0 3.327952 -1.099439 0.662991 15 1 0 3.493187 -0.517388 -1.001005 16 1 0 3.379871 0.636576 0.333564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.051839 0.000000 3 C 2.479416 1.340121 0.000000 4 C 1.340121 2.479417 1.465132 0.000000 5 H 1.091075 2.879945 2.750174 2.126349 0.000000 6 H 2.879946 1.091075 2.126349 2.750175 2.468551 7 H 3.336113 2.124157 1.092110 2.159858 3.706652 8 H 2.124157 3.336114 2.159858 1.092110 3.101663 9 C 4.516119 1.490702 2.495594 3.866190 4.251812 10 H 4.923472 2.145353 3.222713 4.504181 4.435544 11 H 5.150356 2.145537 3.212314 4.493376 4.911948 12 H 4.991793 2.170613 2.664860 4.129567 4.880918 13 C 1.490703 4.516120 3.866190 2.495594 2.185145 14 H 2.145353 4.923471 4.504178 3.222709 2.543398 15 H 2.145537 5.150356 4.493379 3.212318 2.549537 16 H 2.170613 4.991796 4.129567 2.664860 3.107846 6 7 8 9 10 6 H 0.000000 7 H 3.101662 0.000000 8 H 3.706652 2.444855 0.000000 9 C 2.185145 2.750485 4.609101 0.000000 10 H 2.543393 3.526045 5.368597 1.099414 0.000000 11 H 2.549542 3.503702 5.158240 1.099371 1.770585 12 H 3.107846 2.458229 4.702455 1.097800 1.767758 13 C 4.251813 4.609102 2.750486 5.993344 6.402355 14 H 4.435544 5.368593 3.526038 6.402354 6.786618 15 H 4.911945 5.158246 3.503711 6.575474 6.854302 16 H 4.880922 4.702453 2.458229 6.454582 7.000131 11 12 13 14 15 11 H 0.000000 12 H 1.767921 0.000000 13 C 6.575475 6.454581 0.000000 14 H 6.854303 7.000129 1.099414 0.000000 15 H 7.267608 7.001101 1.099371 1.770585 0.000000 16 H 7.001103 6.792611 1.097799 1.767757 1.767921 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.517695 -0.326375 -0.158218 2 6 0 -1.517695 -0.326375 0.158218 3 6 0 -0.726564 0.725590 -0.093583 4 6 0 0.726564 0.725591 0.093583 5 1 0 1.114939 -1.269985 -0.529475 6 1 0 -1.114940 -1.269984 0.529479 7 1 0 -1.136904 1.673147 -0.449197 8 1 0 1.136904 1.673147 0.449198 9 6 0 -2.996535 -0.309306 -0.028692 10 1 0 -3.311878 -1.087024 -0.738920 11 1 0 -3.515221 -0.504654 0.920738 12 1 0 -3.371333 0.649054 -0.411102 13 6 0 2.996535 -0.309306 0.028692 14 1 0 3.311877 -1.087014 0.738932 15 1 0 3.515220 -0.504670 -0.920736 16 1 0 3.371335 0.649059 0.411087 --------------------------------------------------------------------- Rotational constants (GHZ): 14.4140534 1.3905389 1.3005002 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7711837798 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15reactantsue.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 0.000090 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.154550399143E-01 A.U. after 10 cycles NFock= 9 Conv=0.51D-08 -V/T= 1.0007 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 -0.000069157 -0.000009619 -0.000027315 2 6 0.000069540 -0.000009727 0.000027668 3 6 0.000003467 -0.000031607 0.000032347 4 6 -0.000003464 -0.000032095 -0.000032331 5 1 0.000002830 0.000012616 0.000018309 6 1 -0.000002852 0.000012565 -0.000018446 7 1 -0.000000828 0.000022060 -0.000026406 8 1 0.000000860 0.000022171 0.000026302 9 6 -0.000071183 0.000004733 -0.000061181 10 1 0.000000368 0.000023123 0.000022581 11 1 -0.000002823 -0.000006351 0.000018276 12 1 0.000006703 -0.000014708 0.000007618 13 6 0.000070681 0.000004706 0.000060929 14 1 -0.000000390 0.000023037 -0.000022505 15 1 0.000002883 -0.000006316 -0.000018274 16 1 -0.000006634 -0.000014588 -0.000007573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071183 RMS 0.000028825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000067959 RMS 0.000017798 Search for a local minimum. Step number 9 out of a maximum of 73 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 7 8 9 DE= -2.36D-06 DEPred=-1.71D-07 R= 1.38D+01 TightC=F SS= 1.41D+00 RLast= 8.10D-02 DXNew= 7.5116D-01 2.4291D-01 Trust test= 1.38D+01 RLast= 8.10D-02 DXMaxT set to 4.47D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00032 0.00113 0.00887 0.01750 0.01769 Eigenvalues --- 0.02105 0.02147 0.02886 0.02938 0.07043 Eigenvalues --- 0.07065 0.07302 0.07320 0.15848 0.15988 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16057 0.16279 0.21969 0.22000 Eigenvalues --- 0.22000 0.22621 0.33155 0.33357 0.33660 Eigenvalues --- 0.33753 0.33826 0.33871 0.34047 0.34590 Eigenvalues --- 0.34639 0.34674 0.35304 0.36735 0.38150 Eigenvalues --- 0.57265 0.58665 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-3.63154907D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.14232 -0.18401 -0.13838 0.22350 -0.04343 Iteration 1 RMS(Cart)= 0.00100521 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53246 -0.00001 -0.00005 0.00001 -0.00004 2.53242 R2 2.06183 -0.00002 -0.00006 -0.00001 -0.00007 2.06176 R3 2.81702 0.00007 0.00002 0.00020 0.00022 2.81724 R4 2.53246 -0.00001 -0.00005 0.00001 -0.00004 2.53242 R5 2.06183 -0.00002 -0.00006 -0.00001 -0.00007 2.06176 R6 2.81702 0.00007 0.00002 0.00021 0.00022 2.81724 R7 2.76870 0.00000 0.00004 -0.00005 -0.00001 2.76869 R8 2.06379 0.00003 0.00006 0.00004 0.00010 2.06389 R9 2.06379 0.00003 0.00006 0.00004 0.00010 2.06389 R10 2.07759 -0.00003 -0.00009 -0.00003 -0.00011 2.07748 R11 2.07751 0.00002 0.00002 0.00003 0.00006 2.07757 R12 2.07454 -0.00002 -0.00005 -0.00002 -0.00007 2.07447 R13 2.07759 -0.00003 -0.00009 -0.00003 -0.00011 2.07748 R14 2.07751 0.00002 0.00002 0.00003 0.00006 2.07757 R15 2.07454 -0.00002 -0.00005 -0.00001 -0.00007 2.07447 A1 2.12340 0.00000 0.00005 -0.00002 0.00002 2.12342 A2 2.15687 -0.00001 -0.00008 0.00000 -0.00008 2.15679 A3 2.00288 0.00001 0.00003 0.00003 0.00006 2.00295 A4 2.12340 0.00000 0.00005 -0.00002 0.00002 2.12342 A5 2.15687 -0.00001 -0.00008 0.00000 -0.00008 2.15679 A6 2.00288 0.00001 0.00003 0.00003 0.00006 2.00295 A7 2.16700 0.00003 0.00005 0.00007 0.00013 2.16713 A8 2.11817 0.00000 0.00009 -0.00005 0.00004 2.11822 A9 1.99792 -0.00002 -0.00014 -0.00002 -0.00017 1.99775 A10 2.16700 0.00003 0.00005 0.00007 0.00013 2.16713 A11 2.11817 0.00000 0.00009 -0.00005 0.00004 2.11822 A12 1.99792 -0.00002 -0.00014 -0.00003 -0.00017 1.99775 A13 1.93633 0.00002 0.00007 0.00002 0.00010 1.93642 A14 1.93663 -0.00001 -0.00011 0.00001 -0.00010 1.93653 A15 1.97400 0.00000 -0.00003 0.00002 -0.00001 1.97399 A16 1.87221 0.00000 0.00001 -0.00003 -0.00003 1.87219 A17 1.86982 0.00000 0.00003 -0.00001 0.00002 1.86984 A18 1.87012 0.00000 0.00003 -0.00002 0.00002 1.87014 A19 1.93633 0.00002 0.00007 0.00002 0.00010 1.93642 A20 1.93663 -0.00001 -0.00011 0.00001 -0.00010 1.93653 A21 1.97400 0.00000 -0.00003 0.00002 -0.00001 1.97399 A22 1.87221 0.00000 0.00001 -0.00003 -0.00003 1.87219 A23 1.86982 0.00000 0.00003 -0.00001 0.00002 1.86984 A24 1.87012 0.00000 0.00003 -0.00002 0.00002 1.87014 D1 0.00214 -0.00001 -0.00044 0.00000 -0.00044 0.00170 D2 -3.12348 -0.00001 -0.00051 -0.00017 -0.00068 -3.12416 D3 3.13454 -0.00001 -0.00044 0.00015 -0.00029 3.13426 D4 0.00892 -0.00001 -0.00051 -0.00002 -0.00053 0.00839 D5 2.11904 0.00000 -0.00061 -0.00102 -0.00163 2.11741 D6 -2.08468 0.00000 -0.00062 -0.00104 -0.00166 -2.08634 D7 0.01749 -0.00001 -0.00068 -0.00103 -0.00172 0.01577 D8 -1.03117 0.00000 -0.00060 -0.00088 -0.00149 -1.03266 D9 1.04830 0.00000 -0.00062 -0.00090 -0.00152 1.04678 D10 -3.13272 0.00000 -0.00068 -0.00089 -0.00158 -3.13430 D11 0.00214 -0.00001 -0.00044 0.00000 -0.00044 0.00170 D12 -3.12347 -0.00001 -0.00051 -0.00018 -0.00069 -3.12416 D13 3.13454 -0.00001 -0.00044 0.00016 -0.00028 3.13426 D14 0.00893 -0.00001 -0.00051 -0.00002 -0.00053 0.00839 D15 2.11905 0.00000 -0.00061 -0.00103 -0.00164 2.11742 D16 -2.08466 0.00000 -0.00063 -0.00105 -0.00167 -2.08634 D17 0.01750 -0.00001 -0.00069 -0.00104 -0.00173 0.01577 D18 -1.03116 0.00000 -0.00061 -0.00088 -0.00149 -1.03265 D19 1.04831 0.00000 -0.00063 -0.00090 -0.00153 1.04678 D20 -3.13271 0.00000 -0.00068 -0.00090 -0.00158 -3.13429 D21 0.64375 0.00000 0.00191 -0.00108 0.00083 0.64459 D22 -2.51283 0.00000 0.00198 -0.00091 0.00107 -2.51176 D23 -2.51283 0.00000 0.00198 -0.00091 0.00107 -2.51176 D24 0.61378 0.00001 0.00205 -0.00074 0.00130 0.61508 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.002765 0.001800 NO RMS Displacement 0.001005 0.001200 YES Predicted change in Energy=-5.053251D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.513876 -0.339130 -0.193024 2 6 0 -1.513875 -0.339072 0.193136 3 6 0 -0.728505 0.712595 -0.077166 4 6 0 0.728500 0.712627 0.076904 5 1 0 1.102949 -1.282834 -0.554860 6 1 0 -1.102941 -1.282643 0.555308 7 1 0 -1.146615 1.660010 -0.424162 8 1 0 1.146604 1.660169 0.423562 9 6 0 -2.996718 -0.321622 0.040117 10 1 0 -3.328412 -1.098365 -0.663608 11 1 0 -3.493490 -0.518130 1.000993 12 1 0 -3.380033 0.637243 -0.332350 13 6 0 2.996720 -0.321616 -0.040013 14 1 0 3.328419 -1.098102 0.663994 15 1 0 3.493492 -0.518470 -1.000819 16 1 0 3.380029 0.637387 0.332106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.052277 0.000000 3 C 2.479480 1.340101 0.000000 4 C 1.340101 2.479480 1.465128 0.000000 5 H 1.091037 2.880616 2.750300 2.126312 0.000000 6 H 2.880617 1.091037 2.126312 2.750300 2.469500 7 H 3.335896 2.124209 1.092162 2.159782 3.706474 8 H 2.124209 3.335896 2.159782 1.092162 3.101689 9 C 4.516650 1.490820 2.495627 3.866300 4.252670 10 H 4.923987 2.145480 3.222268 4.504064 4.436532 11 H 5.150868 2.145594 3.212827 4.493763 4.912505 12 H 4.992301 2.170685 2.664845 4.129554 4.881940 13 C 1.490820 4.516650 3.866300 2.495626 2.185263 14 H 2.145480 4.923987 4.504062 3.222266 2.544101 15 H 2.145594 5.150867 4.493763 3.212829 2.549083 16 H 2.170685 4.992302 4.129553 2.664845 3.107901 6 7 8 9 10 6 H 0.000000 7 H 3.101689 0.000000 8 H 3.706474 2.444890 0.000000 9 C 2.185263 2.750510 4.608866 0.000000 10 H 2.544099 3.525083 5.368167 1.099355 0.000000 11 H 2.549086 3.504738 5.158380 1.099401 1.770543 12 H 3.107901 2.458178 4.701938 1.097763 1.767692 13 C 4.252670 4.608865 2.750509 5.993974 6.403086 14 H 4.436533 5.368165 3.525079 6.403086 6.787926 15 H 4.912504 5.158381 3.504741 6.576103 6.854806 16 H 4.881942 4.701936 2.458177 6.455065 7.000534 11 12 13 14 15 11 H 0.000000 12 H 1.767927 0.000000 13 C 6.576104 6.455064 0.000000 14 H 6.854808 7.000533 1.099354 0.000000 15 H 7.268093 7.001991 1.099401 1.770543 0.000000 16 H 7.001992 6.792639 1.097763 1.767692 1.767927 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.517906 -0.326470 -0.158297 2 6 0 -1.517907 -0.326469 0.158298 3 6 0 -0.726543 0.725242 -0.093728 4 6 0 0.726543 0.725242 0.093729 5 1 0 1.115390 -1.270107 -0.529633 6 1 0 -1.115390 -1.270107 0.529635 7 1 0 -1.136583 1.672720 -0.450057 8 1 0 1.136584 1.672721 0.450056 9 6 0 -2.996850 -0.308988 -0.028698 10 1 0 -3.312311 -1.085605 -0.739986 11 1 0 -3.515535 -0.505665 0.920494 12 1 0 -3.371519 0.649945 -0.409690 13 6 0 2.996850 -0.308988 0.028697 14 1 0 3.312311 -1.085600 0.739990 15 1 0 3.515534 -0.505672 -0.920494 16 1 0 3.371520 0.649948 0.409682 --------------------------------------------------------------------- Rotational constants (GHZ): 14.4207623 1.3902466 1.3003197 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7682799627 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15reactantsue.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.154549666800E-01 A.U. after 8 cycles NFock= 7 Conv=0.58D-08 -V/T= 1.0007 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 0.000005364 -0.000003314 -0.000000507 2 6 -0.000005313 -0.000003333 0.000000434 3 6 -0.000003323 -0.000008955 0.000001702 4 6 0.000003209 -0.000008965 -0.000001744 5 1 0.000005916 0.000004219 0.000002199 6 1 -0.000005949 0.000004264 -0.000002181 7 1 -0.000002586 0.000006293 -0.000002345 8 1 0.000002594 0.000006330 0.000002399 9 6 0.000001515 0.000000991 -0.000011124 10 1 0.000004633 0.000004297 0.000005812 11 1 0.000003079 -0.000001330 0.000004308 12 1 0.000005875 -0.000002214 0.000002084 13 6 -0.000001507 0.000000959 0.000011124 14 1 -0.000004605 0.000004275 -0.000005791 15 1 -0.000003065 -0.000001316 -0.000004293 16 1 -0.000005838 -0.000002202 -0.000002077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011124 RMS 0.000004643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015111 RMS 0.000004834 Search for a local minimum. Step number 10 out of a maximum of 73 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 7 8 9 10 DE= -7.32D-08 DEPred=-5.05D-08 R= 1.45D+00 Trust test= 1.45D+00 RLast= 6.16D-03 DXMaxT set to 4.47D-01 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00031 0.00136 0.00887 0.01750 0.01775 Eigenvalues --- 0.02105 0.02165 0.02277 0.02886 0.06942 Eigenvalues --- 0.07043 0.07302 0.07310 0.14819 0.15925 Eigenvalues --- 0.15985 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16065 0.16329 0.19642 0.21993 Eigenvalues --- 0.22000 0.22000 0.31689 0.33357 0.33600 Eigenvalues --- 0.33660 0.33753 0.33871 0.33986 0.34590 Eigenvalues --- 0.34590 0.34674 0.34698 0.37007 0.39477 Eigenvalues --- 0.57265 0.58655 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.85105246D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.88294 0.17353 -0.13856 0.08590 -0.00380 Iteration 1 RMS(Cart)= 0.00019638 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53242 0.00000 0.00000 -0.00001 -0.00001 2.53241 R2 2.06176 -0.00001 -0.00002 -0.00001 -0.00003 2.06174 R3 2.81724 -0.00002 -0.00002 0.00000 -0.00002 2.81722 R4 2.53242 0.00000 0.00000 -0.00001 -0.00001 2.53241 R5 2.06176 -0.00001 -0.00002 -0.00001 -0.00003 2.06174 R6 2.81724 -0.00002 -0.00002 0.00000 -0.00002 2.81722 R7 2.76869 0.00000 0.00002 -0.00003 -0.00001 2.76868 R8 2.06389 0.00001 0.00002 0.00001 0.00003 2.06392 R9 2.06389 0.00001 0.00002 0.00001 0.00003 2.06392 R10 2.07748 -0.00001 -0.00002 -0.00001 -0.00003 2.07745 R11 2.07757 0.00000 0.00001 0.00001 0.00002 2.07758 R12 2.07447 0.00000 -0.00001 -0.00001 -0.00002 2.07446 R13 2.07748 -0.00001 -0.00002 -0.00001 -0.00003 2.07745 R14 2.07757 0.00000 0.00001 0.00001 0.00002 2.07758 R15 2.07447 0.00000 -0.00001 -0.00001 -0.00002 2.07446 A1 2.12342 0.00001 0.00003 0.00001 0.00004 2.12346 A2 2.15679 -0.00001 -0.00002 -0.00001 -0.00004 2.15675 A3 2.00295 0.00000 0.00000 0.00000 0.00000 2.00294 A4 2.12342 0.00001 0.00003 0.00001 0.00004 2.12346 A5 2.15679 -0.00001 -0.00002 -0.00001 -0.00004 2.15675 A6 2.00295 0.00000 0.00000 0.00000 0.00000 2.00294 A7 2.16713 0.00001 0.00004 0.00002 0.00006 2.16718 A8 2.11822 0.00000 -0.00001 -0.00002 -0.00002 2.11820 A9 1.99775 0.00000 -0.00003 0.00000 -0.00003 1.99771 A10 2.16713 0.00001 0.00004 0.00002 0.00006 2.16718 A11 2.11822 0.00000 -0.00001 -0.00002 -0.00002 2.11820 A12 1.99775 0.00000 -0.00003 0.00000 -0.00004 1.99771 A13 1.93642 0.00000 0.00003 -0.00001 0.00002 1.93644 A14 1.93653 -0.00001 -0.00005 -0.00001 -0.00006 1.93648 A15 1.97399 0.00000 -0.00001 -0.00001 -0.00002 1.97397 A16 1.87219 0.00000 0.00001 0.00000 0.00001 1.87220 A17 1.86984 0.00000 0.00002 0.00002 0.00003 1.86987 A18 1.87014 0.00000 0.00001 0.00001 0.00002 1.87016 A19 1.93642 0.00000 0.00003 -0.00001 0.00002 1.93644 A20 1.93653 -0.00001 -0.00005 -0.00001 -0.00006 1.93648 A21 1.97399 0.00000 -0.00001 -0.00001 -0.00002 1.97397 A22 1.87219 0.00000 0.00001 0.00000 0.00001 1.87220 A23 1.86984 0.00000 0.00002 0.00002 0.00003 1.86987 A24 1.87014 0.00000 0.00001 0.00001 0.00002 1.87016 D1 0.00170 0.00000 -0.00008 0.00001 -0.00007 0.00164 D2 -3.12416 0.00000 -0.00010 0.00006 -0.00004 -3.12420 D3 3.13426 0.00000 -0.00010 -0.00003 -0.00012 3.13413 D4 0.00839 0.00000 -0.00011 0.00002 -0.00009 0.00830 D5 2.11741 0.00000 0.00048 -0.00018 0.00029 2.11770 D6 -2.08634 0.00000 0.00047 -0.00019 0.00028 -2.08606 D7 0.01577 0.00000 0.00044 -0.00019 0.00025 0.01602 D8 -1.03266 0.00000 0.00046 -0.00022 0.00024 -1.03242 D9 1.04678 0.00000 0.00046 -0.00023 0.00023 1.04701 D10 -3.13430 0.00000 0.00043 -0.00023 0.00020 -3.13410 D11 0.00170 0.00000 -0.00008 0.00001 -0.00007 0.00164 D12 -3.12416 0.00000 -0.00010 0.00006 -0.00004 -3.12420 D13 3.13426 0.00000 -0.00010 -0.00003 -0.00013 3.13413 D14 0.00839 0.00000 -0.00011 0.00002 -0.00009 0.00830 D15 2.11742 0.00000 0.00048 -0.00018 0.00029 2.11771 D16 -2.08634 0.00000 0.00047 -0.00019 0.00028 -2.08605 D17 0.01577 0.00000 0.00045 -0.00019 0.00026 0.01603 D18 -1.03265 0.00000 0.00046 -0.00022 0.00024 -1.03241 D19 1.04678 0.00000 0.00046 -0.00023 0.00023 1.04701 D20 -3.13429 0.00000 0.00043 -0.00023 0.00020 -3.13409 D21 0.64459 0.00000 -0.00002 -0.00018 -0.00021 0.64438 D22 -2.51176 0.00000 -0.00001 -0.00023 -0.00024 -2.51199 D23 -2.51176 0.00000 -0.00001 -0.00023 -0.00024 -2.51199 D24 0.61508 0.00000 0.00001 -0.00028 -0.00027 0.61482 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000544 0.001800 YES RMS Displacement 0.000196 0.001200 YES Predicted change in Energy=-3.795186D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3401 -DE/DX = 0.0 ! ! R2 R(1,5) 1.091 -DE/DX = 0.0 ! ! R3 R(1,13) 1.4908 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3401 -DE/DX = 0.0 ! ! R5 R(2,6) 1.091 -DE/DX = 0.0 ! ! R6 R(2,9) 1.4908 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4651 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0922 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0922 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0994 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0994 -DE/DX = 0.0 ! ! R12 R(9,12) 1.0978 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0994 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0994 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0978 -DE/DX = 0.0 ! ! A1 A(4,1,5) 121.6628 -DE/DX = 0.0 ! ! A2 A(4,1,13) 123.575 -DE/DX = 0.0 ! ! A3 A(5,1,13) 114.7604 -DE/DX = 0.0 ! ! A4 A(3,2,6) 121.6628 -DE/DX = 0.0 ! ! A5 A(3,2,9) 123.575 -DE/DX = 0.0 ! ! A6 A(6,2,9) 114.7604 -DE/DX = 0.0 ! ! A7 A(2,3,4) 124.1672 -DE/DX = 0.0 ! ! A8 A(2,3,7) 121.3649 -DE/DX = 0.0 ! ! A9 A(4,3,7) 114.4624 -DE/DX = 0.0 ! ! A10 A(1,4,3) 124.1672 -DE/DX = 0.0 ! ! A11 A(1,4,8) 121.3649 -DE/DX = 0.0 ! ! A12 A(3,4,8) 114.4625 -DE/DX = 0.0 ! ! A13 A(2,9,10) 110.9489 -DE/DX = 0.0 ! ! A14 A(2,9,11) 110.9553 -DE/DX = 0.0 ! ! A15 A(2,9,12) 113.1014 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.2684 -DE/DX = 0.0 ! ! A17 A(10,9,12) 107.1337 -DE/DX = 0.0 ! ! A18 A(11,9,12) 107.151 -DE/DX = 0.0 ! ! A19 A(1,13,14) 110.9489 -DE/DX = 0.0 ! ! A20 A(1,13,15) 110.9553 -DE/DX = 0.0 ! ! A21 A(1,13,16) 113.1014 -DE/DX = 0.0 ! ! A22 A(14,13,15) 107.2684 -DE/DX = 0.0 ! ! A23 A(14,13,16) 107.1337 -DE/DX = 0.0 ! ! A24 A(15,13,16) 107.151 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) 0.0977 -DE/DX = 0.0 ! ! D2 D(5,1,4,8) -179.0012 -DE/DX = 0.0 ! ! D3 D(13,1,4,3) 179.5797 -DE/DX = 0.0 ! ! D4 D(13,1,4,8) 0.4808 -DE/DX = 0.0 ! ! D5 D(4,1,13,14) 121.3186 -DE/DX = 0.0 ! ! D6 D(4,1,13,15) -119.5386 -DE/DX = 0.0 ! ! D7 D(4,1,13,16) 0.9035 -DE/DX = 0.0 ! ! D8 D(5,1,13,14) -59.1669 -DE/DX = 0.0 ! ! D9 D(5,1,13,15) 59.9759 -DE/DX = 0.0 ! ! D10 D(5,1,13,16) -179.582 -DE/DX = 0.0 ! ! D11 D(6,2,3,4) 0.0977 -DE/DX = 0.0 ! ! D12 D(6,2,3,7) -179.0013 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) 179.5798 -DE/DX = 0.0 ! ! D14 D(9,2,3,7) 0.4809 -DE/DX = 0.0 ! ! D15 D(3,2,9,10) 121.3189 -DE/DX = 0.0 ! ! D16 D(3,2,9,11) -119.5383 -DE/DX = 0.0 ! ! D17 D(3,2,9,12) 0.9038 -DE/DX = 0.0 ! ! D18 D(6,2,9,10) -59.1665 -DE/DX = 0.0 ! ! D19 D(6,2,9,11) 59.9763 -DE/DX = 0.0 ! ! D20 D(6,2,9,12) -179.5816 -DE/DX = 0.0 ! ! D21 D(2,3,4,1) 36.9322 -DE/DX = 0.0 ! ! D22 D(2,3,4,8) -143.9132 -DE/DX = 0.0 ! ! D23 D(7,3,4,1) -143.9131 -DE/DX = 0.0 ! ! D24 D(7,3,4,8) 35.2416 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.513876 -0.339130 -0.193024 2 6 0 -1.513875 -0.339072 0.193136 3 6 0 -0.728505 0.712595 -0.077166 4 6 0 0.728500 0.712627 0.076904 5 1 0 1.102949 -1.282834 -0.554860 6 1 0 -1.102941 -1.282643 0.555308 7 1 0 -1.146615 1.660010 -0.424162 8 1 0 1.146604 1.660169 0.423562 9 6 0 -2.996718 -0.321622 0.040117 10 1 0 -3.328412 -1.098365 -0.663608 11 1 0 -3.493490 -0.518130 1.000993 12 1 0 -3.380033 0.637243 -0.332350 13 6 0 2.996720 -0.321616 -0.040013 14 1 0 3.328419 -1.098102 0.663994 15 1 0 3.493492 -0.518470 -1.000819 16 1 0 3.380029 0.637387 0.332106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.052277 0.000000 3 C 2.479480 1.340101 0.000000 4 C 1.340101 2.479480 1.465128 0.000000 5 H 1.091037 2.880616 2.750300 2.126312 0.000000 6 H 2.880617 1.091037 2.126312 2.750300 2.469500 7 H 3.335896 2.124209 1.092162 2.159782 3.706474 8 H 2.124209 3.335896 2.159782 1.092162 3.101689 9 C 4.516650 1.490820 2.495627 3.866300 4.252670 10 H 4.923987 2.145480 3.222268 4.504064 4.436532 11 H 5.150868 2.145594 3.212827 4.493763 4.912505 12 H 4.992301 2.170685 2.664845 4.129554 4.881940 13 C 1.490820 4.516650 3.866300 2.495626 2.185263 14 H 2.145480 4.923987 4.504062 3.222266 2.544101 15 H 2.145594 5.150867 4.493763 3.212829 2.549083 16 H 2.170685 4.992302 4.129553 2.664845 3.107901 6 7 8 9 10 6 H 0.000000 7 H 3.101689 0.000000 8 H 3.706474 2.444890 0.000000 9 C 2.185263 2.750510 4.608866 0.000000 10 H 2.544099 3.525083 5.368167 1.099355 0.000000 11 H 2.549086 3.504738 5.158380 1.099401 1.770543 12 H 3.107901 2.458178 4.701938 1.097763 1.767692 13 C 4.252670 4.608865 2.750509 5.993974 6.403086 14 H 4.436533 5.368165 3.525079 6.403086 6.787926 15 H 4.912504 5.158381 3.504741 6.576103 6.854806 16 H 4.881942 4.701936 2.458177 6.455065 7.000534 11 12 13 14 15 11 H 0.000000 12 H 1.767927 0.000000 13 C 6.576104 6.455064 0.000000 14 H 6.854808 7.000533 1.099354 0.000000 15 H 7.268093 7.001991 1.099401 1.770543 0.000000 16 H 7.001992 6.792639 1.097763 1.767692 1.767927 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.517906 -0.326470 -0.158297 2 6 0 -1.517907 -0.326469 0.158298 3 6 0 -0.726543 0.725242 -0.093728 4 6 0 0.726543 0.725242 0.093729 5 1 0 1.115390 -1.270107 -0.529633 6 1 0 -1.115390 -1.270107 0.529635 7 1 0 -1.136583 1.672720 -0.450057 8 1 0 1.136584 1.672721 0.450056 9 6 0 -2.996850 -0.308988 -0.028698 10 1 0 -3.312311 -1.085605 -0.739986 11 1 0 -3.515535 -0.505665 0.920494 12 1 0 -3.371519 0.649945 -0.409690 13 6 0 2.996850 -0.308988 0.028697 14 1 0 3.312311 -1.085600 0.739990 15 1 0 3.515534 -0.505672 -0.920494 16 1 0 3.371520 0.649948 0.409682 --------------------------------------------------------------------- Rotational constants (GHZ): 14.4207623 1.3902466 1.3003197 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.04109 -1.00201 -0.92783 -0.83042 -0.75126 Alpha occ. eigenvalues -- -0.67018 -0.59298 -0.55360 -0.52653 -0.51968 Alpha occ. eigenvalues -- -0.50558 -0.50085 -0.46393 -0.44204 -0.43340 Alpha occ. eigenvalues -- -0.39339 -0.32905 Alpha virt. eigenvalues -- 0.02796 0.07554 0.14914 0.16936 0.19571 Alpha virt. eigenvalues -- 0.20098 0.20366 0.21116 0.21122 0.21722 Alpha virt. eigenvalues -- 0.22173 0.22531 0.22770 0.24428 0.24468 Alpha virt. eigenvalues -- 0.24806 0.25001 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.04109 -1.00201 -0.92783 -0.83042 -0.75126 1 1 C 1S 0.39295 -0.38936 0.05831 0.24308 0.31927 2 1PX -0.04716 -0.07892 0.23018 -0.19581 -0.08755 3 1PY 0.08425 -0.05154 -0.09228 0.13303 -0.14160 4 1PZ 0.02522 -0.02352 -0.00209 0.01484 -0.04040 5 2 C 1S 0.39295 0.38936 0.05831 -0.24308 0.31927 6 1PX 0.04716 -0.07892 -0.23018 -0.19581 0.08755 7 1PY 0.08425 0.05154 -0.09228 -0.13303 -0.14160 8 1PZ -0.02522 -0.02352 0.00209 0.01484 0.04040 9 3 C 1S 0.43013 0.20135 -0.33079 -0.30537 -0.20462 10 1PX 0.02178 -0.15350 -0.14495 0.18654 -0.13657 11 1PY -0.09616 -0.07279 -0.01395 0.07691 -0.29524 12 1PZ 0.02713 0.01368 -0.01492 -0.01584 0.04054 13 4 C 1S 0.43013 -0.20135 -0.33079 0.30537 -0.20462 14 1PX -0.02178 -0.15350 0.14495 0.18654 0.13657 15 1PY -0.09616 0.07279 -0.01395 -0.07691 -0.29524 16 1PZ -0.02713 0.01368 0.01492 -0.01584 -0.04054 17 5 H 1S 0.15613 -0.13592 0.02485 0.08100 0.25245 18 6 H 1S 0.15613 0.13592 0.02485 -0.08100 0.25245 19 7 H 1S 0.15350 0.08872 -0.12417 -0.13558 -0.22370 20 8 H 1S 0.15350 -0.08872 -0.12417 0.13558 -0.22370 21 9 C 1S 0.23917 0.39318 0.42129 0.33004 -0.16649 22 1PX 0.08034 0.08300 -0.00959 -0.14065 0.17769 23 1PY 0.01208 0.00790 -0.02090 -0.03750 -0.05372 24 1PZ 0.00540 0.00805 0.00568 -0.00604 0.03513 25 10 H 1S 0.09378 0.16218 0.19752 0.18908 -0.09711 26 11 H 1S 0.09357 0.16261 0.19711 0.18744 -0.10166 27 12 H 1S 0.10414 0.16933 0.17973 0.15639 -0.14978 28 13 C 1S 0.23917 -0.39318 0.42129 -0.33004 -0.16649 29 1PX -0.08034 0.08300 0.00959 -0.14065 -0.17769 30 1PY 0.01208 -0.00790 -0.02090 0.03750 -0.05372 31 1PZ -0.00540 0.00805 -0.00568 -0.00604 -0.03513 32 14 H 1S 0.09378 -0.16218 0.19752 -0.18908 -0.09711 33 15 H 1S 0.09357 -0.16261 0.19711 -0.18744 -0.10166 34 16 H 1S 0.10414 -0.16933 0.17973 -0.15639 -0.14978 6 7 8 9 10 O O O O O Eigenvalues -- -0.67018 -0.59298 -0.55360 -0.52653 -0.51968 1 1 C 1S -0.25172 -0.08727 0.06713 0.00878 0.00007 2 1PX -0.00453 -0.17007 0.24325 0.06265 -0.01020 3 1PY 0.29414 -0.27566 -0.22031 -0.12145 0.07732 4 1PZ 0.12150 -0.10149 -0.09248 0.21164 -0.18202 5 2 C 1S 0.25172 -0.08727 0.06713 -0.00878 0.00007 6 1PX -0.00453 0.17007 -0.24325 0.06265 0.01020 7 1PY -0.29414 -0.27566 -0.22031 0.12145 0.07732 8 1PZ 0.12150 0.10149 0.09248 0.21164 0.18202 9 3 C 1S -0.23168 0.03866 -0.00189 -0.00633 -0.00303 10 1PX 0.12552 0.41191 -0.00284 -0.02018 -0.00340 11 1PY -0.15499 -0.04507 0.37612 -0.04628 -0.01832 12 1PZ 0.11209 0.05028 -0.05221 0.21127 0.08889 13 4 C 1S 0.23168 0.03866 -0.00189 0.00633 -0.00303 14 1PX 0.12552 -0.41191 0.00284 -0.02018 0.00340 15 1PY 0.15499 -0.04507 0.37612 0.04628 -0.01832 16 1PZ 0.11209 -0.05028 0.05221 0.21127 -0.08889 17 5 H 1S -0.29375 0.18312 0.13276 0.01114 -0.00313 18 6 H 1S 0.29375 0.18312 0.13276 -0.01114 -0.00313 19 7 H 1S -0.24490 -0.11854 0.23537 -0.07279 -0.03326 20 8 H 1S 0.24490 -0.11854 0.23537 0.07279 -0.03326 21 9 C 1S -0.06162 0.04335 -0.02834 0.00333 0.00116 22 1PX 0.15879 -0.22895 0.24346 -0.14008 -0.08978 23 1PY -0.14574 -0.22262 -0.18932 0.21820 0.18640 24 1PZ 0.07712 0.03860 0.14377 0.41032 0.47967 25 10 H 1S -0.02327 0.15395 -0.03425 -0.26554 -0.29538 26 11 H 1S -0.01710 0.14280 0.01477 0.27060 0.30154 27 12 H 1S -0.16131 -0.06653 -0.20984 0.06687 0.01865 28 13 C 1S 0.06162 0.04335 -0.02834 -0.00333 0.00116 29 1PX 0.15879 0.22895 -0.24346 -0.14008 0.08978 30 1PY 0.14574 -0.22262 -0.18932 -0.21820 0.18640 31 1PZ 0.07712 -0.03860 -0.14377 0.41032 -0.47967 32 14 H 1S 0.02327 0.15395 -0.03425 0.26554 -0.29538 33 15 H 1S 0.01710 0.14280 0.01477 -0.27060 0.30153 34 16 H 1S 0.16131 -0.06653 -0.20984 -0.06688 0.01865 11 12 13 14 15 O O O O O Eigenvalues -- -0.50558 -0.50085 -0.46393 -0.44204 -0.43340 1 1 C 1S -0.06168 0.02388 0.02119 -0.00536 -0.00722 2 1PX -0.00919 0.41398 0.01416 0.10927 0.29165 3 1PY -0.11426 -0.00725 -0.24517 0.34078 0.08739 4 1PZ -0.05639 0.04252 -0.08763 0.06116 0.07227 5 2 C 1S 0.06168 -0.02388 0.02119 0.00536 -0.00722 6 1PX -0.00919 0.41398 -0.01416 0.10927 -0.29165 7 1PY 0.11426 0.00725 -0.24517 -0.34078 0.08739 8 1PZ -0.05639 0.04252 0.08763 0.06116 -0.07227 9 3 C 1S -0.12795 0.07150 -0.04867 0.01189 0.04867 10 1PX 0.03390 -0.01773 0.17729 0.05177 0.40819 11 1PY -0.21926 -0.18420 0.13641 0.20783 -0.13615 12 1PZ 0.12167 0.11946 -0.00130 -0.20231 0.07362 13 4 C 1S 0.12795 -0.07150 -0.04867 -0.01189 0.04867 14 1PX 0.03390 -0.01773 -0.17729 0.05177 -0.40819 15 1PY 0.21926 0.18420 0.13641 -0.20783 -0.13615 16 1PZ 0.12167 0.11946 0.00130 -0.20231 -0.07362 17 5 H 1S 0.05845 -0.09808 0.20797 -0.29005 -0.19493 18 6 H 1S -0.05845 0.09808 0.20797 0.29005 -0.19493 19 7 H 1S -0.24007 -0.09725 0.02726 0.20315 -0.22083 20 8 H 1S 0.24007 0.09725 0.02726 -0.20315 -0.22083 21 9 C 1S 0.01552 -0.02161 -0.00041 -0.03211 0.07278 22 1PX 0.08817 -0.40459 0.03222 -0.12223 0.32347 23 1PY 0.36884 -0.12180 0.41095 0.26996 0.02367 24 1PZ -0.24900 -0.15815 -0.14403 -0.04459 0.03688 25 10 H 1S -0.08213 0.21225 -0.15644 -0.11696 -0.06609 26 11 H 1S -0.22556 0.04544 -0.16172 -0.03866 -0.05902 27 12 H 1S 0.27340 0.04862 0.30638 0.22315 -0.05117 28 13 C 1S -0.01552 0.02161 -0.00041 0.03211 0.07278 29 1PX 0.08817 -0.40459 -0.03222 -0.12224 -0.32347 30 1PY -0.36884 0.12180 0.41095 -0.26996 0.02367 31 1PZ -0.24900 -0.15815 0.14403 -0.04459 -0.03688 32 14 H 1S 0.08213 -0.21225 -0.15644 0.11696 -0.06609 33 15 H 1S 0.22556 -0.04544 -0.16172 0.03866 -0.05902 34 16 H 1S -0.27340 -0.04862 0.30638 -0.22315 -0.05117 16 17 18 19 20 O O V V V Eigenvalues -- -0.39339 -0.32905 0.02796 0.07554 0.14914 1 1 C 1S 0.03710 -0.01941 -0.01922 0.03185 0.14532 2 1PX -0.09497 -0.03593 -0.05058 -0.06889 0.34227 3 1PY -0.02816 -0.18306 -0.19979 -0.10823 0.01621 4 1PZ 0.36967 0.47252 0.50988 0.42618 0.05140 5 2 C 1S -0.03710 -0.01941 0.01922 0.03185 -0.14532 6 1PX -0.09497 0.03593 -0.05058 0.06889 0.34227 7 1PY 0.02816 -0.18306 0.19979 -0.10823 -0.01621 8 1PZ 0.36967 -0.47252 0.50988 -0.42618 0.05140 9 3 C 1S 0.01634 0.00436 -0.00697 -0.00735 0.17808 10 1PX -0.05804 0.04190 0.05108 -0.05129 0.38271 11 1PY 0.28227 -0.09530 -0.13212 0.17874 -0.02085 12 1PZ 0.43498 -0.42935 -0.40366 0.50431 0.04588 13 4 C 1S -0.01634 0.00436 0.00697 -0.00735 -0.17808 14 1PX -0.05804 -0.04190 0.05108 0.05129 0.38271 15 1PY -0.28227 -0.09530 0.13212 0.17874 0.02085 16 1PZ 0.43498 0.42935 -0.40366 -0.50431 0.04588 17 5 H 1S -0.04455 0.00703 -0.00164 -0.00023 0.06267 18 6 H 1S 0.04455 0.00703 0.00164 -0.00023 -0.06267 19 7 H 1S 0.12300 0.04860 -0.03903 -0.05073 0.05784 20 8 H 1S -0.12300 0.04860 0.03903 -0.05073 -0.05784 21 9 C 1S 0.00051 0.00150 -0.00264 -0.00439 0.14525 22 1PX 0.04648 -0.00493 -0.00472 -0.01165 0.37713 23 1PY -0.02963 0.04544 -0.00654 0.00287 0.00255 24 1PZ -0.16913 0.13102 -0.02198 -0.00011 0.04546 25 10 H 1S 0.10279 -0.11408 0.07960 -0.06364 0.03936 26 11 H 1S -0.14107 0.10800 -0.07553 0.07155 0.03831 27 12 H 1S 0.02026 -0.00047 -0.00213 -0.00541 0.04933 28 13 C 1S -0.00051 0.00150 0.00264 -0.00439 -0.14525 29 1PX 0.04648 0.00493 -0.00472 0.01165 0.37713 30 1PY 0.02963 0.04544 0.00654 0.00287 -0.00255 31 1PZ -0.16913 -0.13102 -0.02198 0.00011 0.04546 32 14 H 1S -0.10279 -0.11408 -0.07960 -0.06364 -0.03936 33 15 H 1S 0.14107 0.10800 0.07552 0.07155 -0.03831 34 16 H 1S -0.02026 -0.00047 0.00213 -0.00541 -0.04933 21 22 23 24 25 V V V V V Eigenvalues -- 0.16936 0.19571 0.20098 0.20366 0.21116 1 1 C 1S -0.23260 0.02433 -0.15566 -0.15542 -0.00223 2 1PX -0.42385 -0.09135 -0.21863 -0.10385 0.00836 3 1PY -0.03477 0.29668 0.12779 -0.19679 0.02495 4 1PZ -0.05674 0.06957 0.02254 -0.08533 -0.06463 5 2 C 1S -0.23260 0.02433 0.15566 0.15542 0.00223 6 1PX 0.42385 0.09135 -0.21863 -0.10385 0.00836 7 1PY -0.03477 0.29668 -0.12779 0.19679 -0.02495 8 1PZ 0.05674 -0.06957 0.02254 -0.08533 -0.06463 9 3 C 1S -0.05978 -0.04403 0.22932 0.06119 -0.00615 10 1PX -0.02327 0.06578 0.33341 0.36376 -0.00184 11 1PY -0.02191 0.28182 -0.13092 0.13658 0.00274 12 1PZ 0.02146 -0.12830 0.07500 0.01699 0.02367 13 4 C 1S -0.05978 -0.04403 -0.22932 -0.06119 0.00615 14 1PX 0.02327 -0.06578 0.33341 0.36376 -0.00184 15 1PY -0.02191 0.28182 0.13093 -0.13658 -0.00274 16 1PZ -0.02146 0.12830 0.07500 0.01699 0.02367 17 5 H 1S -0.03573 0.24188 0.18494 -0.11919 0.00353 18 6 H 1S -0.03573 0.24188 -0.18494 0.11919 -0.00353 19 7 H 1S 0.08570 -0.24706 0.08297 -0.01476 0.01085 20 8 H 1S 0.08570 -0.24706 -0.08297 0.01476 -0.01085 21 9 C 1S 0.14527 -0.00370 -0.01938 -0.03311 -0.00217 22 1PX 0.45833 0.04505 -0.23783 -0.15159 -0.05163 23 1PY -0.00127 0.24309 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0.34789 -0.01399 0.06472 -0.26036 28 13 C 1S 0.00097 0.01183 0.09222 -0.10604 -0.04810 29 1PX -0.05278 -0.01905 0.00336 0.02453 0.00963 30 1PY -0.12208 -0.34723 -0.06183 -0.00343 -0.24873 31 1PZ 0.43497 -0.09997 -0.03177 0.01065 -0.09293 32 14 H 1S -0.36470 -0.18305 -0.08730 0.05907 -0.07812 33 15 H 1S 0.39083 -0.14904 -0.10242 0.07026 -0.08769 34 16 H 1S -0.02886 0.34789 0.01399 0.06472 0.26036 31 32 33 34 V V V V Eigenvalues -- 0.24428 0.24468 0.24806 0.25001 1 1 C 1S 0.19984 0.02454 0.03834 -0.11845 2 1PX -0.04830 -0.01438 -0.15042 0.20572 3 1PY -0.16154 0.31694 -0.05248 0.06035 4 1PZ -0.05486 0.10518 -0.03840 0.04221 5 2 C 1S -0.19984 0.02455 0.03834 0.11845 6 1PX -0.04830 0.01438 0.15042 0.20572 7 1PY 0.16155 0.31693 -0.05248 -0.06035 8 1PZ -0.05487 -0.10518 0.03840 0.04221 9 3 C 1S -0.15889 -0.32627 0.00589 -0.04468 10 1PX 0.03652 0.23220 -0.01576 -0.07163 11 1PY -0.28528 -0.09493 0.06859 0.18600 12 1PZ 0.07376 0.06627 -0.03095 -0.05594 13 4 C 1S 0.15887 -0.32628 0.00589 0.04468 14 1PX 0.03651 -0.23220 0.01576 -0.07163 15 1PY 0.28527 -0.09494 0.06859 -0.18600 16 1PZ 0.07375 -0.06627 0.03094 -0.05594 17 5 H 1S -0.28758 0.21741 -0.10207 0.18191 18 6 H 1S 0.28759 0.21740 -0.10207 -0.18191 19 7 H 1S 0.34759 0.36620 -0.04981 -0.12145 20 8 H 1S -0.34757 0.36622 -0.04981 0.12145 21 9 C 1S 0.21564 0.05978 0.43991 0.38863 22 1PX -0.04694 -0.05365 -0.13257 -0.11473 23 1PY -0.03678 -0.09872 0.02337 0.01731 24 1PZ 0.00493 0.02655 -0.02422 -0.01824 25 10 H 1S -0.15319 -0.08819 -0.27091 -0.23582 26 11 H 1S -0.15158 -0.08655 -0.27176 -0.23801 27 12 H 1S -0.12324 0.01877 -0.30555 -0.26161 28 13 C 1S -0.21563 0.05979 0.43991 -0.38863 29 1PX -0.04693 0.05365 0.13257 -0.11473 30 1PY 0.03678 -0.09872 0.02337 -0.01731 31 1PZ 0.00493 -0.02655 0.02422 -0.01824 32 14 H 1S 0.15319 -0.08819 -0.27091 0.23582 33 15 H 1S 0.15157 -0.08656 -0.27176 0.23801 34 16 H 1S 0.12324 0.01877 -0.30555 0.26161 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10531 2 1PX -0.02368 0.95711 3 1PY -0.05837 0.03063 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0.00000 0.00000 0.00000 0.98333 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.05784 12 1PZ 0.00000 1.04474 13 4 C 1S 0.00000 0.00000 1.10393 14 1PX 0.00000 0.00000 0.00000 0.98333 15 1PY 0.00000 0.00000 0.00000 0.00000 1.05784 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.04474 17 5 H 1S 0.00000 0.86358 18 6 H 1S 0.00000 0.00000 0.86358 19 7 H 1S 0.00000 0.00000 0.00000 0.85294 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85294 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 C 1S 1.07891 22 1PX 0.00000 1.04729 23 1PY 0.00000 0.00000 1.18015 24 1PZ 0.00000 0.00000 0.00000 1.16964 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.84073 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 11 H 1S 0.84041 27 12 H 1S 0.00000 0.84365 28 13 C 1S 0.00000 0.00000 1.07891 29 1PX 0.00000 0.00000 0.00000 1.04729 30 1PY 0.00000 0.00000 0.00000 0.00000 1.18015 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PZ 1.16964 32 14 H 1S 0.00000 0.84073 33 15 H 1S 0.00000 0.00000 0.84041 34 16 H 1S 0.00000 0.00000 0.00000 0.84365 Gross orbital populations: 1 1 1 C 1S 1.10531 2 1PX 0.95711 3 1PY 1.03816 4 1PZ 0.99229 5 2 C 1S 1.10531 6 1PX 0.95711 7 1PY 1.03816 8 1PZ 0.99229 9 3 C 1S 1.10393 10 1PX 0.98333 11 1PY 1.05784 12 1PZ 1.04474 13 4 C 1S 1.10393 14 1PX 0.98333 15 1PY 1.05784 16 1PZ 1.04474 17 5 H 1S 0.86358 18 6 H 1S 0.86358 19 7 H 1S 0.85294 20 8 H 1S 0.85294 21 9 C 1S 1.07891 22 1PX 1.04729 23 1PY 1.18015 24 1PZ 1.16964 25 10 H 1S 0.84073 26 11 H 1S 0.84041 27 12 H 1S 0.84365 28 13 C 1S 1.07891 29 1PX 1.04729 30 1PY 1.18015 31 1PZ 1.16964 32 14 H 1S 0.84073 33 15 H 1S 0.84041 34 16 H 1S 0.84365 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.092863 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.092863 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.189835 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.189835 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.863580 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863580 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.852940 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.852940 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.475995 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.840734 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.840407 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843646 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.475995 0.000000 0.000000 0.000000 14 H 0.000000 0.840733 0.000000 0.000000 15 H 0.000000 0.000000 0.840407 0.000000 16 H 0.000000 0.000000 0.000000 0.843646 Mulliken charges: 1 1 C -0.092863 2 C -0.092863 3 C -0.189835 4 C -0.189835 5 H 0.136420 6 H 0.136420 7 H 0.147060 8 H 0.147060 9 C -0.475995 10 H 0.159266 11 H 0.159593 12 H 0.156354 13 C -0.475995 14 H 0.159267 15 H 0.159593 16 H 0.156354 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043558 2 C 0.043558 3 C -0.042776 4 C -0.042776 9 C -0.000782 13 C -0.000782 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.3664 Z= 0.0000 Tot= 0.3664 N-N= 1.347682799627D+02 E-N=-2.276456771950D+02 KE=-2.089235796726D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.041089 -1.050574 2 O -1.002010 -1.012756 3 O -0.927826 -0.938344 4 O -0.830425 -0.830874 5 O -0.751262 -0.759297 6 O -0.670180 -0.680996 7 O -0.592980 -0.558670 8 O -0.553596 -0.523025 9 O -0.526527 -0.518286 10 O -0.519677 -0.517575 11 O -0.505577 -0.511620 12 O -0.500846 -0.459631 13 O -0.463927 -0.465695 14 O -0.442045 -0.453808 15 O -0.433398 -0.418873 16 O -0.393392 -0.398242 17 O -0.329051 -0.347915 18 V 0.027963 -0.261357 19 V 0.075541 -0.230825 20 V 0.149139 -0.177215 21 V 0.169360 -0.164961 22 V 0.195713 -0.209821 23 V 0.200983 -0.184391 24 V 0.203660 -0.179190 25 V 0.211161 -0.215528 26 V 0.211221 -0.215369 27 V 0.217220 -0.208878 28 V 0.221728 -0.252801 29 V 0.225314 -0.217311 30 V 0.227705 -0.158572 31 V 0.244279 -0.217847 32 V 0.244684 -0.191867 33 V 0.248062 -0.224370 34 V 0.250011 -0.209187 Total kinetic energy from orbitals=-2.089235796726D+01 1|1| IMPERIAL COLLEGE-CHWS-266|FOpt|RPM6|ZDO|C6H10|XLT15|06-Feb-2018|0 ||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop =full gfprint||Title Card Required||0,1|C,1.5138761576,-0.3391304028,- 0.1930237112|C,-1.5138745121,-0.3390715202,0.1931356065|C,-0.728504769 7,0.7125949456,-0.0771664513|C,0.7284998568,0.7126272096,0.076904141|H ,1.1029492044,-1.2828335911,-0.5548602415|H,-1.102941422,-1.2826431372 ,0.5553084268|H,-1.14661478,1.6600098812,-0.4241624433|H,1.1466038844, 1.6601685477,0.4235616426|C,-2.9967183601,-0.321621867,0.0401166122|H, -3.3284123995,-1.0983654145,-0.6636083846|H,-3.493490245,-0.5181298725 ,1.0009934675|H,-3.3800332396,0.637243392,-0.3323499995|C,2.9967200279 ,-0.3216160101,-0.0400128149|H,3.3284194822,-1.0981021722,0.6639935463 |H,3.4934919369,-0.5184696813,-1.0008189106|H,3.3800291779,0.637386693 ,0.332105514||Version=EM64W-G09RevD.01|State=1-A|HF=0.015455|RMSD=5.75 1e-009|RMSF=4.643e-006|Dipole=0.0000004,-0.1441493,0.0000252|PG=C01 [X (C6H10)]||@ "MATHEMATICS IS THE ART OF GIVING THE SAME NAME TO DIFFERENT THINGS." - H. POINCARE Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 21:20:51 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15reactantsue.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.5138761576,-0.3391304028,-0.1930237112 C,0,-1.5138745121,-0.3390715202,0.1931356065 C,0,-0.7285047697,0.7125949456,-0.0771664513 C,0,0.7284998568,0.7126272096,0.076904141 H,0,1.1029492044,-1.2828335911,-0.5548602415 H,0,-1.102941422,-1.2826431372,0.5553084268 H,0,-1.14661478,1.6600098812,-0.4241624433 H,0,1.1466038844,1.6601685477,0.4235616426 C,0,-2.9967183601,-0.321621867,0.0401166122 H,0,-3.3284123995,-1.0983654145,-0.6636083846 H,0,-3.493490245,-0.5181298725,1.0009934675 H,0,-3.3800332396,0.637243392,-0.3323499995 C,0,2.9967200279,-0.3216160101,-0.0400128149 H,0,3.3284194822,-1.0981021722,0.6639935463 H,0,3.4934919369,-0.5184696813,-1.0008189106 H,0,3.3800291779,0.637386693,0.332105514 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3401 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.091 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.4908 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3401 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.091 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.4908 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4651 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0922 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0922 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0994 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0994 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.0978 calculate D2E/DX2 analytically ! ! R13 R(13,14) 1.0994 calculate D2E/DX2 analytically ! ! R14 R(13,15) 1.0994 calculate D2E/DX2 analytically ! ! R15 R(13,16) 1.0978 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 121.6628 calculate D2E/DX2 analytically ! ! A2 A(4,1,13) 123.575 calculate D2E/DX2 analytically ! ! A3 A(5,1,13) 114.7604 calculate D2E/DX2 analytically ! ! A4 A(3,2,6) 121.6628 calculate D2E/DX2 analytically ! ! A5 A(3,2,9) 123.575 calculate D2E/DX2 analytically ! ! A6 A(6,2,9) 114.7604 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 124.1672 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 121.3649 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 114.4624 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 124.1672 calculate D2E/DX2 analytically ! ! A11 A(1,4,8) 121.3649 calculate D2E/DX2 analytically ! ! A12 A(3,4,8) 114.4625 calculate D2E/DX2 analytically ! ! A13 A(2,9,10) 110.9489 calculate D2E/DX2 analytically ! ! A14 A(2,9,11) 110.9553 calculate D2E/DX2 analytically ! ! A15 A(2,9,12) 113.1014 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 107.2684 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 107.1337 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 107.151 calculate D2E/DX2 analytically ! ! A19 A(1,13,14) 110.9489 calculate D2E/DX2 analytically ! ! A20 A(1,13,15) 110.9553 calculate D2E/DX2 analytically ! ! A21 A(1,13,16) 113.1014 calculate D2E/DX2 analytically ! ! A22 A(14,13,15) 107.2684 calculate D2E/DX2 analytically ! ! A23 A(14,13,16) 107.1337 calculate D2E/DX2 analytically ! ! A24 A(15,13,16) 107.151 calculate D2E/DX2 analytically ! ! D1 D(5,1,4,3) 0.0977 calculate D2E/DX2 analytically ! ! D2 D(5,1,4,8) -179.0012 calculate D2E/DX2 analytically ! ! D3 D(13,1,4,3) 179.5797 calculate D2E/DX2 analytically ! ! D4 D(13,1,4,8) 0.4808 calculate D2E/DX2 analytically ! ! D5 D(4,1,13,14) 121.3186 calculate D2E/DX2 analytically ! ! D6 D(4,1,13,15) -119.5386 calculate D2E/DX2 analytically ! ! D7 D(4,1,13,16) 0.9035 calculate D2E/DX2 analytically ! ! D8 D(5,1,13,14) -59.1669 calculate D2E/DX2 analytically ! ! D9 D(5,1,13,15) 59.9759 calculate D2E/DX2 analytically ! ! D10 D(5,1,13,16) -179.582 calculate D2E/DX2 analytically ! ! D11 D(6,2,3,4) 0.0977 calculate D2E/DX2 analytically ! ! D12 D(6,2,3,7) -179.0013 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) 179.5798 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,7) 0.4809 calculate D2E/DX2 analytically ! ! D15 D(3,2,9,10) 121.3189 calculate D2E/DX2 analytically ! ! D16 D(3,2,9,11) -119.5383 calculate D2E/DX2 analytically ! ! D17 D(3,2,9,12) 0.9038 calculate D2E/DX2 analytically ! ! D18 D(6,2,9,10) -59.1665 calculate D2E/DX2 analytically ! ! D19 D(6,2,9,11) 59.9763 calculate D2E/DX2 analytically ! ! D20 D(6,2,9,12) -179.5816 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,1) 36.9322 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,8) -143.9132 calculate D2E/DX2 analytically ! ! D23 D(7,3,4,1) -143.9131 calculate D2E/DX2 analytically ! ! D24 D(7,3,4,8) 35.2416 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 1.513876 -0.339130 -0.193024 2 6 0 -1.513875 -0.339072 0.193136 3 6 0 -0.728505 0.712595 -0.077166 4 6 0 0.728500 0.712627 0.076904 5 1 0 1.102949 -1.282834 -0.554860 6 1 0 -1.102941 -1.282643 0.555308 7 1 0 -1.146615 1.660010 -0.424162 8 1 0 1.146604 1.660169 0.423562 9 6 0 -2.996718 -0.321622 0.040117 10 1 0 -3.328412 -1.098365 -0.663608 11 1 0 -3.493490 -0.518130 1.000993 12 1 0 -3.380033 0.637243 -0.332350 13 6 0 2.996720 -0.321616 -0.040013 14 1 0 3.328419 -1.098102 0.663994 15 1 0 3.493492 -0.518470 -1.000819 16 1 0 3.380029 0.637387 0.332106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.052277 0.000000 3 C 2.479480 1.340101 0.000000 4 C 1.340101 2.479480 1.465128 0.000000 5 H 1.091037 2.880616 2.750300 2.126312 0.000000 6 H 2.880617 1.091037 2.126312 2.750300 2.469500 7 H 3.335896 2.124209 1.092162 2.159782 3.706474 8 H 2.124209 3.335896 2.159782 1.092162 3.101689 9 C 4.516650 1.490820 2.495627 3.866300 4.252670 10 H 4.923987 2.145480 3.222268 4.504064 4.436532 11 H 5.150868 2.145594 3.212827 4.493763 4.912505 12 H 4.992301 2.170685 2.664845 4.129554 4.881940 13 C 1.490820 4.516650 3.866300 2.495626 2.185263 14 H 2.145480 4.923987 4.504062 3.222266 2.544101 15 H 2.145594 5.150867 4.493763 3.212829 2.549083 16 H 2.170685 4.992302 4.129553 2.664845 3.107901 6 7 8 9 10 6 H 0.000000 7 H 3.101689 0.000000 8 H 3.706474 2.444890 0.000000 9 C 2.185263 2.750510 4.608866 0.000000 10 H 2.544099 3.525083 5.368167 1.099355 0.000000 11 H 2.549086 3.504738 5.158380 1.099401 1.770543 12 H 3.107901 2.458178 4.701938 1.097763 1.767692 13 C 4.252670 4.608865 2.750509 5.993974 6.403086 14 H 4.436533 5.368165 3.525079 6.403086 6.787926 15 H 4.912504 5.158381 3.504741 6.576103 6.854806 16 H 4.881942 4.701936 2.458177 6.455065 7.000534 11 12 13 14 15 11 H 0.000000 12 H 1.767927 0.000000 13 C 6.576104 6.455064 0.000000 14 H 6.854808 7.000533 1.099354 0.000000 15 H 7.268093 7.001991 1.099401 1.770543 0.000000 16 H 7.001992 6.792639 1.097763 1.767692 1.767927 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.517906 -0.326470 -0.158297 2 6 0 -1.517907 -0.326469 0.158298 3 6 0 -0.726543 0.725242 -0.093728 4 6 0 0.726543 0.725242 0.093729 5 1 0 1.115390 -1.270107 -0.529633 6 1 0 -1.115390 -1.270107 0.529635 7 1 0 -1.136583 1.672720 -0.450057 8 1 0 1.136584 1.672721 0.450056 9 6 0 -2.996850 -0.308988 -0.028698 10 1 0 -3.312311 -1.085605 -0.739986 11 1 0 -3.515535 -0.505665 0.920494 12 1 0 -3.371519 0.649945 -0.409690 13 6 0 2.996850 -0.308988 0.028697 14 1 0 3.312311 -1.085600 0.739990 15 1 0 3.515534 -0.505672 -0.920494 16 1 0 3.371520 0.649948 0.409682 --------------------------------------------------------------------- Rotational constants (GHZ): 14.4207623 1.3902466 1.3003197 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.868427487416 -0.616938586532 -0.299137212001 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 -2.868427895683 -0.616937818131 0.299139022218 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.372967403261 1.370509548082 -0.177120757231 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.372967935362 1.370509559284 0.177121758057 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 2.107781069863 -2.400155031604 -1.000861708236 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -2.107781867969 -2.400153949169 1.000865272111 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 -2.147830266135 3.160983447851 -0.850484369423 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 2.147831564313 3.160984107783 0.850482046086 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 -5.663225049984 -0.583901983553 -0.054231162939 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 25 - 25 -6.259360146059 -2.051496135033 -1.398369977599 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 26 - 26 -6.643398977158 -0.955567802173 1.739481613140 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 27 - 27 -6.371247697777 1.228218223711 -0.774202225135 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 C13 Shell 13 SP 6 bf 28 - 31 5.663224986982 -0.583901948147 0.054229418053 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 H14 Shell 14 S 6 bf 32 - 32 6.259360250842 -2.051486617473 1.398378376976 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 6.643396432882 -0.955581981604 -1.739481786401 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 6.371249272206 1.228223111693 0.774186361533 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7682799627 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\extra\4PITHERMALsue\xlt15reactantsue.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.154549666795E-01 A.U. after 2 cycles NFock= 1 Conv=0.98D-09 -V/T= 1.0007 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=2.85D-01 Max=3.80D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.67D-02 Max=2.87D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=7.35D-03 Max=4.59D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.78D-04 Max=5.40D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=7.29D-05 Max=3.81D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=8.48D-06 Max=3.69D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=1.06D-06 Max=4.49D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 17 RMS=1.45D-07 Max=6.23D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.77D-08 Max=8.29D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.04D-09 Max=8.51D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 51.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.04109 -1.00201 -0.92783 -0.83042 -0.75126 Alpha occ. eigenvalues -- -0.67018 -0.59298 -0.55360 -0.52653 -0.51968 Alpha occ. eigenvalues -- -0.50558 -0.50085 -0.46393 -0.44204 -0.43340 Alpha occ. eigenvalues -- -0.39339 -0.32905 Alpha virt. eigenvalues -- 0.02796 0.07554 0.14914 0.16936 0.19571 Alpha virt. eigenvalues -- 0.20098 0.20366 0.21116 0.21122 0.21722 Alpha virt. eigenvalues -- 0.22173 0.22531 0.22770 0.24428 0.24468 Alpha virt. eigenvalues -- 0.24806 0.25001 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.04109 -1.00201 -0.92783 -0.83042 -0.75126 1 1 C 1S 0.39295 -0.38936 0.05831 0.24308 0.31927 2 1PX -0.04716 -0.07892 0.23018 -0.19581 -0.08755 3 1PY 0.08425 -0.05154 -0.09228 0.13303 -0.14160 4 1PZ 0.02522 -0.02352 -0.00209 0.01484 -0.04040 5 2 C 1S 0.39295 0.38936 0.05831 -0.24308 0.31927 6 1PX 0.04716 -0.07892 -0.23018 -0.19581 0.08755 7 1PY 0.08425 0.05154 -0.09228 -0.13303 -0.14160 8 1PZ -0.02522 -0.02352 0.00209 0.01484 0.04040 9 3 C 1S 0.43013 0.20135 -0.33079 -0.30537 -0.20462 10 1PX 0.02178 -0.15350 -0.14495 0.18654 -0.13657 11 1PY -0.09616 -0.07279 -0.01395 0.07691 -0.29524 12 1PZ 0.02713 0.01368 -0.01492 -0.01584 0.04054 13 4 C 1S 0.43013 -0.20135 -0.33079 0.30537 -0.20462 14 1PX -0.02178 -0.15350 0.14495 0.18654 0.13657 15 1PY -0.09616 0.07279 -0.01395 -0.07691 -0.29524 16 1PZ -0.02713 0.01368 0.01492 -0.01584 -0.04054 17 5 H 1S 0.15613 -0.13592 0.02485 0.08100 0.25245 18 6 H 1S 0.15613 0.13592 0.02485 -0.08100 0.25245 19 7 H 1S 0.15350 0.08872 -0.12417 -0.13558 -0.22370 20 8 H 1S 0.15350 -0.08872 -0.12417 0.13558 -0.22370 21 9 C 1S 0.23917 0.39318 0.42129 0.33004 -0.16649 22 1PX 0.08034 0.08300 -0.00959 -0.14065 0.17769 23 1PY 0.01208 0.00790 -0.02090 -0.03750 -0.05372 24 1PZ 0.00540 0.00805 0.00568 -0.00604 0.03513 25 10 H 1S 0.09378 0.16218 0.19752 0.18908 -0.09711 26 11 H 1S 0.09357 0.16261 0.19711 0.18744 -0.10166 27 12 H 1S 0.10414 0.16933 0.17973 0.15639 -0.14978 28 13 C 1S 0.23917 -0.39318 0.42129 -0.33004 -0.16649 29 1PX -0.08034 0.08300 0.00959 -0.14065 -0.17769 30 1PY 0.01208 -0.00790 -0.02090 0.03750 -0.05372 31 1PZ -0.00540 0.00805 -0.00568 -0.00604 -0.03513 32 14 H 1S 0.09378 -0.16218 0.19752 -0.18908 -0.09711 33 15 H 1S 0.09357 -0.16261 0.19711 -0.18744 -0.10166 34 16 H 1S 0.10414 -0.16933 0.17973 -0.15639 -0.14978 6 7 8 9 10 O O O O O Eigenvalues -- -0.67018 -0.59298 -0.55360 -0.52653 -0.51968 1 1 C 1S -0.25172 -0.08727 0.06713 0.00878 0.00007 2 1PX -0.00453 -0.17007 0.24325 0.06265 -0.01020 3 1PY 0.29414 -0.27566 -0.22031 -0.12145 0.07732 4 1PZ 0.12150 -0.10149 -0.09248 0.21164 -0.18202 5 2 C 1S 0.25172 -0.08727 0.06713 -0.00878 0.00007 6 1PX -0.00453 0.17007 -0.24325 0.06265 0.01020 7 1PY -0.29414 -0.27566 -0.22031 0.12145 0.07732 8 1PZ 0.12150 0.10149 0.09248 0.21164 0.18202 9 3 C 1S -0.23168 0.03866 -0.00189 -0.00633 -0.00303 10 1PX 0.12552 0.41191 -0.00284 -0.02018 -0.00340 11 1PY -0.15499 -0.04507 0.37612 -0.04628 -0.01832 12 1PZ 0.11209 0.05028 -0.05221 0.21127 0.08889 13 4 C 1S 0.23168 0.03866 -0.00189 0.00633 -0.00303 14 1PX 0.12552 -0.41191 0.00284 -0.02018 0.00340 15 1PY 0.15499 -0.04507 0.37612 0.04628 -0.01832 16 1PZ 0.11209 -0.05028 0.05221 0.21127 -0.08889 17 5 H 1S -0.29375 0.18312 0.13276 0.01114 -0.00313 18 6 H 1S 0.29375 0.18312 0.13276 -0.01114 -0.00313 19 7 H 1S -0.24490 -0.11854 0.23537 -0.07279 -0.03326 20 8 H 1S 0.24490 -0.11854 0.23537 0.07279 -0.03326 21 9 C 1S -0.06162 0.04335 -0.02834 0.00333 0.00116 22 1PX 0.15879 -0.22895 0.24346 -0.14008 -0.08978 23 1PY -0.14574 -0.22262 -0.18932 0.21820 0.18640 24 1PZ 0.07712 0.03860 0.14377 0.41032 0.47967 25 10 H 1S -0.02327 0.15395 -0.03425 -0.26554 -0.29538 26 11 H 1S -0.01710 0.14280 0.01477 0.27060 0.30154 27 12 H 1S -0.16131 -0.06653 -0.20984 0.06687 0.01865 28 13 C 1S 0.06162 0.04335 -0.02834 -0.00333 0.00116 29 1PX 0.15879 0.22895 -0.24346 -0.14008 0.08978 30 1PY 0.14574 -0.22262 -0.18932 -0.21820 0.18640 31 1PZ 0.07712 -0.03860 -0.14377 0.41032 -0.47967 32 14 H 1S 0.02327 0.15395 -0.03425 0.26554 -0.29538 33 15 H 1S 0.01710 0.14280 0.01477 -0.27060 0.30153 34 16 H 1S 0.16131 -0.06653 -0.20984 -0.06688 0.01865 11 12 13 14 15 O O O O O Eigenvalues -- -0.50558 -0.50085 -0.46393 -0.44204 -0.43340 1 1 C 1S -0.06168 0.02388 0.02119 -0.00536 -0.00722 2 1PX -0.00919 0.41398 0.01416 0.10927 0.29165 3 1PY -0.11426 -0.00725 -0.24517 0.34078 0.08739 4 1PZ -0.05639 0.04252 -0.08763 0.06116 0.07227 5 2 C 1S 0.06168 -0.02388 0.02119 0.00536 -0.00722 6 1PX -0.00919 0.41398 -0.01416 0.10927 -0.29165 7 1PY 0.11426 0.00725 -0.24517 -0.34078 0.08739 8 1PZ -0.05639 0.04252 0.08763 0.06116 -0.07227 9 3 C 1S -0.12795 0.07150 -0.04867 0.01189 0.04867 10 1PX 0.03390 -0.01773 0.17729 0.05177 0.40819 11 1PY -0.21926 -0.18420 0.13641 0.20783 -0.13615 12 1PZ 0.12167 0.11946 -0.00130 -0.20231 0.07362 13 4 C 1S 0.12795 -0.07150 -0.04867 -0.01189 0.04867 14 1PX 0.03390 -0.01773 -0.17729 0.05177 -0.40819 15 1PY 0.21926 0.18420 0.13641 -0.20783 -0.13615 16 1PZ 0.12167 0.11946 0.00130 -0.20231 -0.07362 17 5 H 1S 0.05845 -0.09808 0.20797 -0.29005 -0.19493 18 6 H 1S -0.05845 0.09808 0.20797 0.29005 -0.19493 19 7 H 1S -0.24007 -0.09725 0.02726 0.20315 -0.22083 20 8 H 1S 0.24007 0.09725 0.02726 -0.20315 -0.22083 21 9 C 1S 0.01552 -0.02161 -0.00041 -0.03211 0.07278 22 1PX 0.08817 -0.40459 0.03222 -0.12223 0.32347 23 1PY 0.36884 -0.12180 0.41095 0.26996 0.02367 24 1PZ -0.24900 -0.15815 -0.14403 -0.04459 0.03688 25 10 H 1S -0.08213 0.21225 -0.15644 -0.11696 -0.06609 26 11 H 1S -0.22556 0.04544 -0.16172 -0.03866 -0.05902 27 12 H 1S 0.27340 0.04862 0.30638 0.22315 -0.05117 28 13 C 1S -0.01552 0.02161 -0.00041 0.03211 0.07278 29 1PX 0.08817 -0.40459 -0.03222 -0.12224 -0.32347 30 1PY -0.36884 0.12180 0.41095 -0.26996 0.02367 31 1PZ -0.24900 -0.15815 0.14403 -0.04459 -0.03688 32 14 H 1S 0.08213 -0.21225 -0.15644 0.11696 -0.06609 33 15 H 1S 0.22556 -0.04544 -0.16172 0.03866 -0.05902 34 16 H 1S -0.27340 -0.04862 0.30638 -0.22315 -0.05117 16 17 18 19 20 O O V V V Eigenvalues -- -0.39339 -0.32905 0.02796 0.07554 0.14914 1 1 C 1S 0.03710 -0.01941 -0.01922 0.03185 0.14532 2 1PX -0.09497 -0.03593 -0.05058 -0.06889 0.34227 3 1PY -0.02816 -0.18306 -0.19979 -0.10823 0.01621 4 1PZ 0.36967 0.47252 0.50988 0.42618 0.05140 5 2 C 1S -0.03710 -0.01941 0.01922 0.03185 -0.14532 6 1PX -0.09497 0.03593 -0.05058 0.06889 0.34227 7 1PY 0.02816 -0.18306 0.19979 -0.10823 -0.01621 8 1PZ 0.36967 -0.47252 0.50988 -0.42618 0.05140 9 3 C 1S 0.01634 0.00436 -0.00697 -0.00735 0.17808 10 1PX -0.05804 0.04190 0.05108 -0.05129 0.38271 11 1PY 0.28227 -0.09530 -0.13212 0.17874 -0.02085 12 1PZ 0.43498 -0.42935 -0.40366 0.50431 0.04588 13 4 C 1S -0.01634 0.00436 0.00697 -0.00735 -0.17808 14 1PX -0.05804 -0.04190 0.05108 0.05129 0.38271 15 1PY -0.28227 -0.09530 0.13212 0.17874 0.02085 16 1PZ 0.43498 0.42935 -0.40366 -0.50431 0.04588 17 5 H 1S -0.04455 0.00703 -0.00164 -0.00023 0.06267 18 6 H 1S 0.04455 0.00703 0.00164 -0.00023 -0.06267 19 7 H 1S 0.12300 0.04860 -0.03903 -0.05073 0.05784 20 8 H 1S -0.12300 0.04860 0.03903 -0.05073 -0.05784 21 9 C 1S 0.00051 0.00150 -0.00264 -0.00439 0.14525 22 1PX 0.04648 -0.00493 -0.00472 -0.01165 0.37713 23 1PY -0.02963 0.04544 -0.00654 0.00287 0.00255 24 1PZ -0.16913 0.13102 -0.02198 -0.00011 0.04546 25 10 H 1S 0.10279 -0.11408 0.07960 -0.06364 0.03936 26 11 H 1S -0.14107 0.10800 -0.07553 0.07155 0.03831 27 12 H 1S 0.02026 -0.00047 -0.00213 -0.00541 0.04933 28 13 C 1S -0.00051 0.00150 0.00264 -0.00439 -0.14525 29 1PX 0.04648 0.00493 -0.00472 0.01165 0.37713 30 1PY 0.02963 0.04544 0.00654 0.00287 -0.00255 31 1PZ -0.16913 -0.13102 -0.02198 0.00011 0.04546 32 14 H 1S -0.10279 -0.11408 -0.07960 -0.06364 -0.03936 33 15 H 1S 0.14107 0.10800 0.07552 0.07155 -0.03831 34 16 H 1S -0.02026 -0.00047 0.00213 -0.00541 -0.04933 21 22 23 24 25 V V V V V Eigenvalues -- 0.16936 0.19571 0.20098 0.20366 0.21116 1 1 C 1S -0.23260 0.02433 -0.15566 -0.15542 -0.00223 2 1PX -0.42385 -0.09135 -0.21863 -0.10385 0.00836 3 1PY -0.03477 0.29668 0.12779 -0.19679 0.02495 4 1PZ -0.05674 0.06957 0.02254 -0.08533 -0.06463 5 2 C 1S -0.23260 0.02433 0.15566 0.15542 0.00223 6 1PX 0.42385 0.09135 -0.21863 -0.10385 0.00836 7 1PY -0.03477 0.29668 -0.12779 0.19679 -0.02495 8 1PZ 0.05674 -0.06957 0.02254 -0.08533 -0.06463 9 3 C 1S -0.05978 -0.04403 0.22932 0.06119 -0.00615 10 1PX -0.02327 0.06578 0.33341 0.36376 -0.00184 11 1PY -0.02191 0.28182 -0.13092 0.13658 0.00274 12 1PZ 0.02146 -0.12830 0.07500 0.01699 0.02367 13 4 C 1S -0.05978 -0.04403 -0.22932 -0.06119 0.00615 14 1PX 0.02327 -0.06578 0.33341 0.36376 -0.00184 15 1PY -0.02191 0.28182 0.13093 -0.13658 -0.00274 16 1PZ -0.02146 0.12830 0.07500 0.01699 0.02367 17 5 H 1S -0.03573 0.24188 0.18494 -0.11919 0.00353 18 6 H 1S -0.03573 0.24188 -0.18494 0.11919 -0.00353 19 7 H 1S 0.08570 -0.24706 0.08297 -0.01476 0.01085 20 8 H 1S 0.08570 -0.24706 -0.08297 0.01476 -0.01085 21 9 C 1S 0.14527 -0.00370 -0.01938 -0.03311 -0.00217 22 1PX 0.45833 0.04505 -0.23783 -0.15159 -0.05163 23 1PY -0.00127 0.24309 -0.19546 0.27193 0.15970 24 1PZ 0.05525 -0.05949 0.04371 -0.12024 0.42317 25 10 H 1S 0.06461 0.17142 -0.17091 0.11101 0.38553 26 11 H 1S 0.06865 0.13472 -0.17910 0.12286 -0.37206 27 12 H 1S 0.07097 -0.25357 0.15872 -0.33124 -0.00976 28 13 C 1S 0.14527 -0.00370 0.01938 0.03311 0.00217 29 1PX -0.45833 -0.04505 -0.23783 -0.15159 -0.05163 30 1PY -0.00127 0.24309 0.19546 -0.27193 -0.15970 31 1PZ -0.05525 0.05949 0.04371 -0.12023 0.42316 32 14 H 1S 0.06461 0.17142 0.17090 -0.11101 -0.38552 33 15 H 1S 0.06865 0.13472 0.17910 -0.12286 0.37205 34 16 H 1S 0.07097 -0.25357 -0.15872 0.33124 0.00976 26 27 28 29 30 V V V V V Eigenvalues -- 0.21122 0.21722 0.22173 0.22531 0.22770 1 1 C 1S -0.00775 0.01460 -0.26677 0.41134 0.15836 2 1PX 0.01351 -0.07082 0.14388 -0.20399 -0.12389 3 1PY 0.02566 0.16509 0.05094 -0.02274 0.34663 4 1PZ -0.06571 0.03159 0.04348 -0.04502 0.11413 5 2 C 1S -0.00775 0.01460 0.26677 0.41134 -0.15836 6 1PX -0.01351 0.07082 0.14389 0.20399 -0.12389 7 1PY 0.02566 0.16509 -0.05094 -0.02274 -0.34663 8 1PZ 0.06571 -0.03159 0.04348 0.04502 0.11413 9 3 C 1S 0.00065 0.05175 -0.35902 -0.20664 0.21526 10 1PX 0.00330 -0.01481 0.03481 0.16874 -0.13316 11 1PY -0.01318 0.23013 -0.08055 0.18610 -0.28563 12 1PZ -0.03118 -0.10818 0.02386 -0.07214 0.04994 13 4 C 1S 0.00065 0.05175 0.35902 -0.20664 -0.21526 14 1PX -0.00330 0.01481 0.03481 -0.16874 -0.13316 15 1PY -0.01318 0.23013 0.08056 0.18610 0.28563 16 1PZ 0.03118 0.10818 0.02386 0.07214 0.04994 17 5 H 1S 0.01162 0.10769 0.31488 -0.38679 0.14867 18 6 H 1S 0.01162 0.10769 -0.31488 -0.38679 -0.14867 19 7 H 1S 0.00376 -0.28205 0.36834 0.03793 0.04068 20 8 H 1S 0.00376 -0.28205 -0.36835 0.03793 -0.04068 21 9 C 1S 0.00097 0.01183 -0.09222 -0.10604 0.04810 22 1PX 0.05278 0.01905 0.00336 -0.02453 0.00963 23 1PY -0.12208 -0.34723 0.06183 -0.00343 0.24873 24 1PZ -0.43497 0.09997 -0.03177 -0.01065 -0.09293 25 10 H 1S -0.36470 -0.18306 0.08730 0.05907 0.07813 26 11 H 1S 0.39082 -0.14904 0.10242 0.07026 0.08769 27 12 H 1S -0.02886 0.34789 -0.01399 0.06472 -0.26036 28 13 C 1S 0.00097 0.01183 0.09222 -0.10604 -0.04810 29 1PX -0.05278 -0.01905 0.00336 0.02453 0.00963 30 1PY -0.12208 -0.34723 -0.06183 -0.00343 -0.24873 31 1PZ 0.43497 -0.09997 -0.03177 0.01065 -0.09293 32 14 H 1S -0.36470 -0.18305 -0.08730 0.05907 -0.07812 33 15 H 1S 0.39083 -0.14904 -0.10242 0.07026 -0.08769 34 16 H 1S -0.02886 0.34789 0.01399 0.06472 0.26036 31 32 33 34 V V V V Eigenvalues -- 0.24428 0.24468 0.24806 0.25001 1 1 C 1S 0.19984 0.02454 0.03834 0.11845 2 1PX -0.04830 -0.01438 -0.15042 -0.20572 3 1PY -0.16154 0.31694 -0.05248 -0.06035 4 1PZ -0.05486 0.10518 -0.03840 -0.04221 5 2 C 1S -0.19984 0.02455 0.03834 -0.11845 6 1PX -0.04830 0.01438 0.15042 -0.20572 7 1PY 0.16155 0.31693 -0.05248 0.06035 8 1PZ -0.05487 -0.10518 0.03840 -0.04221 9 3 C 1S -0.15889 -0.32627 0.00589 0.04468 10 1PX 0.03652 0.23220 -0.01576 0.07163 11 1PY -0.28528 -0.09493 0.06859 -0.18600 12 1PZ 0.07376 0.06627 -0.03095 0.05594 13 4 C 1S 0.15887 -0.32628 0.00589 -0.04468 14 1PX 0.03651 -0.23220 0.01576 0.07163 15 1PY 0.28527 -0.09494 0.06859 0.18600 16 1PZ 0.07375 -0.06627 0.03094 0.05594 17 5 H 1S -0.28758 0.21741 -0.10207 -0.18191 18 6 H 1S 0.28759 0.21740 -0.10207 0.18191 19 7 H 1S 0.34759 0.36620 -0.04981 0.12145 20 8 H 1S -0.34757 0.36622 -0.04981 -0.12145 21 9 C 1S 0.21564 0.05978 0.43991 -0.38863 22 1PX -0.04694 -0.05365 -0.13257 0.11473 23 1PY -0.03678 -0.09872 0.02337 -0.01731 24 1PZ 0.00493 0.02655 -0.02422 0.01824 25 10 H 1S -0.15319 -0.08819 -0.27091 0.23582 26 11 H 1S -0.15158 -0.08655 -0.27176 0.23801 27 12 H 1S -0.12324 0.01877 -0.30555 0.26161 28 13 C 1S -0.21563 0.05979 0.43990 0.38863 29 1PX -0.04693 0.05365 0.13257 0.11473 30 1PY 0.03678 -0.09872 0.02337 0.01731 31 1PZ 0.00493 -0.02655 0.02422 0.01824 32 14 H 1S 0.15319 -0.08819 -0.27091 -0.23582 33 15 H 1S 0.15157 -0.08656 -0.27176 -0.23801 34 16 H 1S 0.12324 0.01877 -0.30555 -0.26161 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10531 2 1PX -0.02368 0.95711 3 1PY -0.05837 0.03063 1.03816 4 1PZ -0.02021 0.00540 0.02680 0.99229 5 2 C 1S -0.01433 0.01167 0.01644 -0.02790 1.10531 6 1PX -0.01167 0.00663 -0.00248 0.00002 0.02368 7 1PY 0.01644 0.00248 0.03153 -0.09236 -0.05837 8 1PZ 0.02790 0.00002 0.09236 -0.16945 0.02021 9 3 C 1S -0.00958 0.00583 -0.00007 0.00943 0.32731 10 1PX -0.02250 0.00836 -0.01294 -0.00876 -0.29607 11 1PY 0.01234 0.00463 -0.00296 0.02331 -0.40418 12 1PZ -0.00068 0.01226 -0.00735 -0.02080 0.09118 13 4 C 1S 0.32731 -0.29450 0.40267 0.09637 -0.00958 14 1PX 0.29607 -0.09928 0.36346 -0.00562 0.02250 15 1PY -0.40418 0.36402 -0.25609 -0.35996 0.01234 16 1PZ -0.09118 -0.01359 -0.35849 0.83848 0.00068 17 5 H 1S 0.56524 -0.29686 -0.69539 -0.27241 0.00280 18 6 H 1S 0.00280 -0.01003 -0.00126 0.01003 0.56524 19 7 H 1S 0.03699 -0.03138 0.01508 0.06429 -0.00088 20 8 H 1S -0.00088 0.01438 -0.01733 -0.00787 0.03699 21 9 C 1S 0.00107 -0.00131 -0.00408 0.00238 0.23549 22 1PX 0.00415 -0.00417 -0.00615 0.00658 0.48586 23 1PY -0.00207 -0.00026 -0.00431 0.00635 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12 13 14 15 11 1PY 1.05784 12 1PZ -0.00900 1.04474 13 4 C 1S -0.02487 0.06779 1.10393 14 1PX 0.02383 -0.11714 0.02029 0.98333 15 1PY 0.08882 -0.01976 0.05522 0.03499 1.05784 16 1PZ 0.01976 0.22265 0.02037 0.00128 0.00900 17 5 H 1S -0.00078 -0.00113 -0.00534 -0.01562 0.02511 18 6 H 1S 0.02511 -0.00504 -0.01649 0.02371 -0.00078 19 7 H 1S 0.69717 -0.25862 -0.01714 0.01910 0.00943 20 8 H 1S 0.00943 0.01294 0.56147 0.30396 0.69717 21 9 C 1S -0.00451 0.00381 0.02829 -0.04377 -0.00535 22 1PX 0.02445 0.00424 0.04725 -0.07361 -0.00723 23 1PY -0.00551 -0.02259 0.00678 -0.00760 0.00116 24 1PZ -0.01972 -0.06597 0.00429 -0.00490 0.00138 25 10 H 1S 0.00654 0.09501 -0.00457 0.00509 -0.00248 26 11 H 1S -0.05304 -0.08572 -0.00240 0.00653 0.00321 27 12 H 1S 0.01809 -0.00400 0.00317 -0.00568 -0.00113 28 13 C 1S -0.00535 0.00393 -0.01678 -0.01428 -0.00451 29 1PX 0.00723 -0.00861 0.02132 0.01327 -0.02445 30 1PY 0.00116 0.00426 -0.02422 -0.00542 -0.00551 31 1PZ -0.00138 -0.00681 -0.00531 0.00855 0.01972 32 14 H 1S -0.00248 -0.00200 0.02729 0.02812 0.00654 33 15 H 1S 0.00321 -0.00153 0.02598 0.00600 -0.05304 34 16 H 1S -0.00113 0.00150 -0.01776 -0.00715 0.01809 16 17 18 19 20 16 1PZ 1.04474 17 5 H 1S 0.00504 0.86358 18 6 H 1S 0.00113 0.02119 0.86358 19 7 H 1S -0.01294 0.00460 0.08785 0.85294 20 8 H 1S 0.25862 0.08785 0.00460 -0.00713 0.85294 21 9 C 1S -0.00393 -0.00113 -0.01612 -0.01863 -0.00623 22 1PX -0.00861 -0.00242 -0.03177 -0.02557 -0.01280 23 1PY -0.00426 0.00028 0.00968 0.00074 0.00038 24 1PZ -0.00681 0.00009 -0.00694 -0.00411 0.00359 25 10 H 1S 0.00200 0.00005 -0.00346 0.00326 -0.00369 26 11 H 1S 0.00153 0.00124 -0.00266 0.00211 0.00998 27 12 H 1S -0.00150 -0.00027 0.06628 0.02120 -0.00248 28 13 C 1S -0.00381 -0.01612 -0.00113 -0.00623 -0.01863 29 1PX 0.00424 0.03177 0.00242 0.01280 0.02557 30 1PY 0.02259 0.00968 0.00028 0.00038 0.00074 31 1PZ -0.06597 0.00694 -0.00009 -0.00359 0.00411 32 14 H 1S -0.09501 -0.00346 0.00005 -0.00369 0.00326 33 15 H 1S 0.08572 -0.00266 0.00124 0.00998 0.00211 34 16 H 1S 0.00400 0.06628 -0.00027 -0.00248 0.02120 21 22 23 24 25 21 9 C 1S 1.07891 22 1PX -0.03558 1.04729 23 1PY 0.00139 0.00017 1.18015 24 1PZ -0.00477 -0.01545 -0.00346 1.16964 25 10 H 1S 0.49772 -0.21642 -0.60557 -0.54635 0.84073 26 11 H 1S 0.49768 -0.37406 -0.15610 0.74008 0.03084 27 12 H 1S 0.49838 -0.25802 0.75275 -0.29455 0.02726 28 13 C 1S 0.00264 0.00432 0.00093 0.00048 -0.00094 29 1PX -0.00432 -0.00698 -0.00159 -0.00091 0.00172 30 1PY 0.00093 0.00159 0.00033 0.00064 -0.00108 31 1PZ -0.00048 -0.00091 -0.00064 -0.00159 0.00286 32 14 H 1S -0.00094 -0.00172 -0.00108 -0.00286 0.00414 33 15 H 1S -0.00008 0.00031 0.00067 0.00229 -0.00335 34 16 H 1S 0.00080 0.00129 0.00020 0.00036 -0.00025 26 27 28 29 30 26 11 H 1S 0.84041 27 12 H 1S 0.02721 0.84365 28 13 C 1S -0.00008 0.00080 1.07891 29 1PX -0.00031 -0.00129 0.03558 1.04729 30 1PY 0.00067 0.00020 0.00139 -0.00017 1.18015 31 1PZ -0.00229 -0.00036 0.00477 -0.01545 0.00346 32 14 H 1S -0.00335 -0.00025 0.49772 0.21642 -0.60557 33 15 H 1S 0.00270 0.00017 0.49768 0.37406 -0.15611 34 16 H 1S 0.00017 -0.00013 0.49838 0.25802 0.75275 31 32 33 34 31 1PZ 1.16964 32 14 H 1S 0.54636 0.84073 33 15 H 1S -0.74008 0.03084 0.84041 34 16 H 1S 0.29454 0.02726 0.02721 0.84365 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10531 2 1PX 0.00000 0.95711 3 1PY 0.00000 0.00000 1.03816 4 1PZ 0.00000 0.00000 0.00000 0.99229 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10531 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.95711 7 1PY 0.00000 1.03816 8 1PZ 0.00000 0.00000 0.99229 9 3 C 1S 0.00000 0.00000 0.00000 1.10393 10 1PX 0.00000 0.00000 0.00000 0.00000 0.98333 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.05784 12 1PZ 0.00000 1.04474 13 4 C 1S 0.00000 0.00000 1.10393 14 1PX 0.00000 0.00000 0.00000 0.98333 15 1PY 0.00000 0.00000 0.00000 0.00000 1.05784 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.04474 17 5 H 1S 0.00000 0.86358 18 6 H 1S 0.00000 0.00000 0.86358 19 7 H 1S 0.00000 0.00000 0.00000 0.85294 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85294 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 C 1S 1.07891 22 1PX 0.00000 1.04729 23 1PY 0.00000 0.00000 1.18015 24 1PZ 0.00000 0.00000 0.00000 1.16964 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.84073 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 11 H 1S 0.84041 27 12 H 1S 0.00000 0.84365 28 13 C 1S 0.00000 0.00000 1.07891 29 1PX 0.00000 0.00000 0.00000 1.04729 30 1PY 0.00000 0.00000 0.00000 0.00000 1.18015 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PZ 1.16964 32 14 H 1S 0.00000 0.84073 33 15 H 1S 0.00000 0.00000 0.84041 34 16 H 1S 0.00000 0.00000 0.00000 0.84365 Gross orbital populations: 1 1 1 C 1S 1.10531 2 1PX 0.95711 3 1PY 1.03816 4 1PZ 0.99229 5 2 C 1S 1.10531 6 1PX 0.95711 7 1PY 1.03816 8 1PZ 0.99229 9 3 C 1S 1.10393 10 1PX 0.98333 11 1PY 1.05784 12 1PZ 1.04474 13 4 C 1S 1.10393 14 1PX 0.98333 15 1PY 1.05784 16 1PZ 1.04474 17 5 H 1S 0.86358 18 6 H 1S 0.86358 19 7 H 1S 0.85294 20 8 H 1S 0.85294 21 9 C 1S 1.07891 22 1PX 1.04729 23 1PY 1.18015 24 1PZ 1.16964 25 10 H 1S 0.84073 26 11 H 1S 0.84041 27 12 H 1S 0.84365 28 13 C 1S 1.07891 29 1PX 1.04729 30 1PY 1.18015 31 1PZ 1.16964 32 14 H 1S 0.84073 33 15 H 1S 0.84041 34 16 H 1S 0.84365 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.092863 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.092863 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.189835 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.189835 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.863580 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863580 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.852940 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.852940 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.475995 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.840734 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.840407 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843646 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.475995 0.000000 0.000000 0.000000 14 H 0.000000 0.840734 0.000000 0.000000 15 H 0.000000 0.000000 0.840407 0.000000 16 H 0.000000 0.000000 0.000000 0.843646 Mulliken charges: 1 1 C -0.092863 2 C -0.092863 3 C -0.189835 4 C -0.189835 5 H 0.136420 6 H 0.136420 7 H 0.147060 8 H 0.147060 9 C -0.475995 10 H 0.159266 11 H 0.159593 12 H 0.156354 13 C -0.475995 14 H 0.159266 15 H 0.159593 16 H 0.156354 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043558 2 C 0.043558 3 C -0.042776 4 C -0.042776 9 C -0.000782 13 C -0.000782 APT charges: 1 1 C 0.038856 2 C 0.038856 3 C -0.216302 4 C -0.216302 5 H 0.117419 6 H 0.117419 7 H 0.156644 8 H 0.156644 9 C -0.666657 10 H 0.191174 11 H 0.195938 12 H 0.182923 13 C -0.666657 14 H 0.191174 15 H 0.195938 16 H 0.182923 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.156275 2 C 0.156275 3 C -0.059658 4 C -0.059658 9 C -0.096622 13 C -0.096622 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.3664 Z= 0.0000 Tot= 0.3664 N-N= 1.347682799627D+02 E-N=-2.276456771883D+02 KE=-2.089235796910D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.041089 -1.050574 2 O -1.002010 -1.012756 3 O -0.927826 -0.938344 4 O -0.830425 -0.830874 5 O -0.751262 -0.759297 6 O -0.670180 -0.680996 7 O -0.592980 -0.558670 8 O -0.553596 -0.523025 9 O -0.526527 -0.518286 10 O -0.519677 -0.517575 11 O -0.505577 -0.511620 12 O -0.500846 -0.459631 13 O -0.463927 -0.465695 14 O -0.442045 -0.453808 15 O -0.433398 -0.418873 16 O -0.393392 -0.398242 17 O -0.329051 -0.347915 18 V 0.027963 -0.261357 19 V 0.075541 -0.230825 20 V 0.149139 -0.177215 21 V 0.169360 -0.164961 22 V 0.195713 -0.209821 23 V 0.200983 -0.184391 24 V 0.203660 -0.179190 25 V 0.211161 -0.215528 26 V 0.211221 -0.215369 27 V 0.217220 -0.208878 28 V 0.221728 -0.252801 29 V 0.225314 -0.217311 30 V 0.227705 -0.158572 31 V 0.244279 -0.217847 32 V 0.244684 -0.191867 33 V 0.248062 -0.224370 34 V 0.250011 -0.209187 Total kinetic energy from orbitals=-2.089235796910D+01 Exact polarizability: 81.129 0.000 49.510 -5.576 0.000 23.216 Approx polarizability: 43.691 0.000 39.767 -2.751 0.000 15.297 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.5937 -0.4513 -0.0821 0.0120 0.7352 3.1034 Low frequencies --- 55.6157 73.2668 93.7932 Diagonal vibrational polarizability: 4.4151292 7.8712132 14.7777245 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 -- 55.6157 73.2668 93.7932 Red. masses -- 1.1011 1.1316 1.5335 Frc consts -- 0.0020 0.0036 0.0079 IR Inten -- 0.1103 0.5304 0.0080 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.05 0.00 0.02 -0.03 -0.03 -0.04 0.13 2 6 -0.01 0.01 0.05 0.00 -0.02 -0.03 0.03 -0.04 -0.13 3 6 0.00 -0.02 -0.03 0.00 0.01 0.06 -0.01 0.04 0.06 4 6 0.00 -0.02 0.03 0.00 -0.01 0.06 0.01 0.04 -0.06 5 1 0.03 0.05 -0.17 0.00 0.04 -0.10 -0.07 -0.12 0.38 6 1 -0.03 0.05 0.17 0.00 -0.04 -0.10 0.07 -0.12 -0.38 7 1 0.03 -0.05 -0.15 0.00 0.03 0.14 -0.07 0.11 0.32 8 1 -0.03 -0.05 0.15 0.00 -0.03 0.14 0.07 0.11 -0.32 9 6 -0.01 0.00 -0.01 0.00 0.00 -0.03 0.01 0.00 0.02 10 1 -0.02 -0.24 0.27 -0.06 -0.25 0.27 -0.12 -0.14 0.23 11 1 -0.04 0.38 0.05 0.01 0.39 0.06 0.11 0.23 0.13 12 1 0.05 -0.12 -0.37 0.05 -0.12 -0.38 0.02 -0.06 -0.14 13 6 0.01 0.00 0.01 0.00 0.00 -0.03 -0.01 0.00 -0.02 14 1 0.02 -0.24 -0.27 -0.06 0.25 0.27 0.12 -0.14 -0.23 15 1 0.04 0.38 -0.05 0.01 -0.39 0.06 -0.11 0.23 -0.13 16 1 -0.05 -0.12 0.37 0.05 0.12 -0.38 -0.02 -0.06 0.14 4 5 6 A A A Frequencies -- 136.2494 136.5903 309.4727 Red. masses -- 3.0070 2.1549 2.7253 Frc consts -- 0.0329 0.0237 0.1538 IR Inten -- 1.5199 3.5965 0.0036 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.08 -0.04 -0.02 -0.04 0.14 0.00 -0.04 -0.16 2 6 0.11 0.08 0.04 -0.02 0.04 0.14 0.00 -0.04 0.16 3 6 0.00 0.15 0.01 0.01 -0.01 0.07 -0.02 -0.01 0.20 4 6 0.00 0.15 -0.01 0.01 0.01 0.07 0.02 -0.01 -0.20 5 1 -0.23 0.15 -0.09 -0.08 -0.10 0.36 0.04 -0.08 -0.07 6 1 0.23 0.15 0.09 -0.08 0.10 0.36 -0.04 -0.08 0.07 7 1 -0.06 0.12 -0.01 0.04 -0.06 -0.11 -0.12 0.04 0.44 8 1 0.06 0.12 0.01 0.04 0.06 -0.11 0.12 0.04 -0.44 9 6 0.12 -0.19 -0.02 0.01 -0.01 -0.16 0.03 0.04 -0.09 10 1 0.29 -0.28 0.01 0.20 -0.04 -0.22 0.15 0.04 -0.14 11 1 0.11 -0.23 -0.03 -0.19 -0.02 -0.28 -0.19 0.09 -0.20 12 1 -0.03 -0.27 -0.08 0.06 -0.04 -0.26 0.16 0.04 -0.20 13 6 -0.12 -0.19 0.02 0.01 0.01 -0.16 -0.03 0.04 0.09 14 1 -0.29 -0.28 -0.01 0.20 0.04 -0.22 -0.15 0.04 0.14 15 1 -0.11 -0.23 0.03 -0.19 0.02 -0.28 0.19 0.09 0.20 16 1 0.03 -0.27 0.08 0.06 0.04 -0.26 -0.16 0.04 0.20 7 8 9 A A A Frequencies -- 341.6504 383.1473 636.9510 Red. masses -- 2.9345 3.3657 3.3557 Frc consts -- 0.2018 0.2911 0.8021 IR Inten -- 0.1260 1.4979 0.0674 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.21 0.03 -0.18 -0.11 -0.01 -0.07 -0.02 -0.07 2 6 0.02 -0.21 0.03 0.18 -0.11 0.01 -0.07 0.02 -0.07 3 6 -0.02 -0.18 -0.01 0.04 -0.03 -0.07 0.23 -0.15 0.06 4 6 -0.02 0.18 -0.01 -0.04 -0.03 0.07 0.23 0.15 0.06 5 1 -0.09 0.22 0.07 -0.17 -0.08 -0.06 -0.27 0.01 0.10 6 1 -0.09 -0.22 0.07 0.17 -0.08 0.06 -0.27 -0.01 0.10 7 1 -0.18 -0.26 -0.09 -0.02 -0.10 -0.18 0.30 -0.19 -0.20 8 1 -0.18 0.26 -0.09 0.02 -0.10 0.18 0.30 0.19 -0.20 9 6 0.02 0.11 -0.02 0.21 0.11 0.01 -0.13 -0.04 0.00 10 1 -0.16 0.22 -0.06 0.05 0.21 -0.02 -0.15 -0.09 0.06 11 1 -0.06 0.21 -0.04 0.18 0.19 0.01 0.02 -0.11 0.07 12 1 0.26 0.22 0.01 0.39 0.20 0.04 -0.28 -0.09 0.05 13 6 0.02 -0.11 -0.02 -0.21 0.11 -0.01 -0.13 0.04 0.00 14 1 -0.16 -0.22 -0.06 -0.05 0.21 0.02 -0.15 0.09 0.06 15 1 -0.06 -0.21 -0.04 -0.18 0.19 -0.01 0.02 0.11 0.07 16 1 0.26 -0.22 0.01 -0.39 0.20 -0.04 -0.28 0.09 0.05 10 11 12 A A A Frequencies -- 802.6902 864.4309 950.7880 Red. masses -- 1.5028 1.4334 1.0889 Frc consts -- 0.5705 0.6311 0.5800 IR Inten -- 6.0415 4.9618 137.3608 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.08 0.01 0.04 -0.06 0.00 0.01 -0.02 2 6 0.01 -0.02 -0.08 -0.01 0.04 0.06 0.00 -0.01 -0.02 3 6 -0.05 0.06 0.09 0.02 -0.04 -0.10 0.01 -0.02 -0.05 4 6 -0.05 -0.06 0.09 -0.02 -0.04 0.10 0.01 0.02 -0.05 5 1 0.01 -0.15 0.37 -0.06 -0.15 0.49 -0.07 -0.13 0.42 6 1 0.01 0.15 0.37 0.06 -0.15 -0.49 -0.07 0.13 0.42 7 1 0.05 -0.08 -0.39 0.05 0.06 0.15 -0.08 0.14 0.48 8 1 0.05 0.08 -0.39 -0.05 0.06 -0.15 -0.08 -0.14 0.48 9 6 0.03 -0.01 -0.03 0.01 0.02 0.04 0.00 -0.01 -0.02 10 1 -0.23 0.05 0.05 0.32 -0.05 -0.05 -0.13 0.02 0.02 11 1 0.25 0.04 0.12 -0.22 -0.04 -0.12 0.12 0.00 0.06 12 1 0.03 0.05 0.12 0.00 -0.05 -0.12 -0.02 0.01 0.04 13 6 0.03 0.01 -0.03 -0.01 0.02 -0.04 0.00 0.01 -0.02 14 1 -0.23 -0.05 0.05 -0.32 -0.05 0.05 -0.13 -0.02 0.02 15 1 0.25 -0.04 0.12 0.22 -0.04 0.12 0.12 0.00 0.06 16 1 0.03 -0.05 0.12 0.00 -0.05 0.12 -0.02 -0.01 0.04 13 14 15 A A A Frequencies -- 952.0755 972.8107 988.2462 Red. masses -- 1.3618 1.3038 1.2846 Frc consts -- 0.7273 0.7270 0.7392 IR Inten -- 11.9413 35.3124 8.2742 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 2 6 0.01 -0.03 0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 3 6 -0.05 0.07 0.02 -0.01 0.00 -0.10 -0.03 -0.03 0.01 4 6 0.05 0.07 -0.02 0.01 0.00 0.10 -0.03 0.03 0.01 5 1 -0.16 -0.05 0.23 -0.08 0.13 -0.26 -0.15 0.07 0.00 6 1 0.16 -0.05 -0.23 0.08 0.13 0.26 -0.15 -0.07 0.00 7 1 -0.04 -0.07 -0.33 -0.06 0.19 0.48 -0.16 -0.08 0.00 8 1 0.04 -0.07 0.33 0.06 0.19 -0.48 -0.16 0.08 0.00 9 6 -0.05 -0.06 0.02 -0.02 -0.04 0.01 0.05 0.09 -0.02 10 1 -0.20 0.12 -0.08 -0.19 0.09 -0.05 0.31 -0.15 0.09 11 1 -0.31 0.12 -0.10 -0.13 0.08 -0.04 0.30 -0.15 0.09 12 1 0.32 0.10 -0.02 0.22 0.07 0.01 -0.41 -0.13 -0.01 13 6 0.05 -0.06 -0.02 0.02 -0.04 -0.01 0.05 -0.09 -0.02 14 1 0.20 0.12 0.08 0.19 0.09 0.05 0.31 0.15 0.09 15 1 0.31 0.12 0.10 0.13 0.08 0.04 0.30 0.15 0.09 16 1 -0.32 0.10 0.02 -0.22 0.07 -0.01 -0.41 0.13 -0.01 16 17 18 A A A Frequencies -- 1034.8024 1035.6675 1111.9449 Red. masses -- 1.5803 1.6037 1.8666 Frc consts -- 0.9971 1.0135 1.3598 IR Inten -- 19.4689 2.6110 10.5844 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.11 -0.02 -0.04 0.11 0.07 0.08 0.05 2 6 -0.01 0.04 0.11 0.02 -0.04 -0.11 -0.07 0.08 -0.05 3 6 0.01 -0.01 -0.02 0.00 0.01 0.03 0.08 -0.06 0.07 4 6 0.01 0.01 -0.02 0.00 0.01 -0.03 -0.08 -0.06 -0.07 5 1 0.03 0.10 -0.29 0.04 0.09 -0.30 -0.02 0.11 0.01 6 1 0.03 -0.10 -0.29 -0.04 0.09 0.30 0.02 0.11 -0.01 7 1 -0.01 0.00 0.01 -0.02 -0.02 -0.04 0.54 0.12 -0.04 8 1 -0.01 0.00 0.01 0.02 -0.02 0.04 -0.54 0.12 0.04 9 6 0.01 -0.03 -0.10 -0.02 0.04 0.10 0.08 -0.06 0.03 10 1 -0.41 0.03 0.08 0.41 -0.04 -0.07 -0.03 0.06 -0.04 11 1 0.38 0.05 0.16 -0.38 -0.05 -0.16 -0.03 0.07 -0.01 12 1 -0.03 0.05 0.16 0.01 -0.06 -0.16 0.35 0.08 0.01 13 6 0.01 0.03 -0.10 0.02 0.04 -0.10 -0.08 -0.06 -0.03 14 1 -0.41 -0.03 0.08 -0.41 -0.04 0.07 0.03 0.06 0.04 15 1 0.38 -0.05 0.16 0.38 -0.05 0.16 0.03 0.07 0.01 16 1 -0.03 -0.05 0.16 0.00 -0.06 0.16 -0.35 0.08 -0.01 19 20 21 A A A Frequencies -- 1200.4754 1238.5371 1240.1124 Red. masses -- 2.6023 1.1469 1.0728 Frc consts -- 2.2096 1.0366 0.9721 IR Inten -- 3.8949 55.2178 16.5708 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.08 0.04 -0.04 -0.02 -0.01 0.01 0.00 0.00 2 6 0.17 -0.08 0.04 0.04 -0.02 0.01 0.01 0.00 0.00 3 6 0.02 0.07 0.00 0.02 0.00 0.01 0.01 0.00 0.00 4 6 0.02 -0.07 0.00 -0.02 0.00 -0.01 0.01 0.00 0.00 5 1 0.42 -0.06 0.04 -0.21 0.06 0.00 0.02 0.00 0.00 6 1 0.42 0.06 0.04 0.21 0.06 0.00 0.02 0.00 0.00 7 1 -0.08 -0.01 -0.04 0.19 0.07 0.00 -0.06 -0.03 0.00 8 1 -0.08 0.01 -0.04 -0.19 0.07 0.00 -0.06 0.03 0.00 9 6 -0.16 0.06 -0.04 -0.02 0.06 -0.02 -0.02 -0.05 0.01 10 1 -0.15 -0.03 0.07 -0.20 -0.22 0.34 0.18 0.24 -0.37 11 1 -0.13 -0.08 -0.06 -0.14 -0.39 -0.17 0.12 0.43 0.17 12 1 -0.42 -0.08 -0.02 0.03 0.05 -0.01 -0.18 -0.08 0.01 13 6 -0.16 -0.06 -0.04 0.02 0.06 0.02 -0.02 0.05 0.01 14 1 -0.15 0.03 0.07 0.20 -0.22 -0.34 0.18 -0.24 -0.37 15 1 -0.13 0.08 -0.06 0.14 -0.39 0.17 0.12 -0.43 0.17 16 1 -0.42 0.08 -0.02 -0.03 0.05 0.01 -0.18 0.08 0.01 22 23 24 A A A Frequencies -- 1246.1490 1248.9256 1249.2585 Red. masses -- 1.2364 1.0571 1.0571 Frc consts -- 1.1313 0.9715 0.9720 IR Inten -- 19.7830 9.1300 83.0806 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 0.02 0.00 0.00 0.01 0.00 0.00 0.01 2 6 -0.06 0.03 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 3 6 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.39 -0.11 0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 6 1 -0.39 -0.11 -0.01 -0.01 0.00 0.01 0.00 0.00 -0.01 7 1 -0.32 -0.11 0.00 -0.01 0.00 0.01 0.00 0.00 -0.01 8 1 0.32 -0.11 0.00 0.01 0.00 -0.01 0.00 0.00 -0.01 9 6 0.07 0.00 0.01 0.01 -0.02 -0.04 -0.01 0.02 0.04 10 1 -0.07 -0.12 0.18 0.17 -0.24 0.16 -0.17 0.24 -0.16 11 1 -0.03 -0.23 -0.08 -0.19 0.27 -0.07 0.19 -0.27 0.07 12 1 0.30 0.08 -0.01 -0.05 0.17 0.49 0.06 -0.17 -0.49 13 6 -0.07 0.00 -0.01 -0.01 -0.02 0.04 -0.01 -0.02 0.04 14 1 0.07 -0.12 -0.18 -0.17 -0.24 -0.16 -0.17 -0.24 -0.16 15 1 0.03 -0.23 0.08 0.19 0.27 0.07 0.19 0.27 0.07 16 1 -0.30 0.08 0.01 0.05 0.17 -0.49 0.06 0.17 -0.49 25 26 27 A A A Frequencies -- 1276.3651 1281.3984 1285.4339 Red. masses -- 1.1659 1.2934 2.0615 Frc consts -- 1.1191 1.2513 2.0069 IR Inten -- 13.5206 1.3142 1.2927 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.02 -0.08 -0.01 -0.01 -0.15 0.02 -0.01 2 6 -0.01 -0.06 0.02 -0.08 0.01 -0.01 0.15 0.02 0.01 3 6 -0.05 -0.01 -0.02 0.00 -0.07 0.01 0.14 0.02 0.01 4 6 -0.05 0.01 -0.02 0.00 0.07 0.01 -0.14 0.02 -0.01 5 1 -0.02 0.06 0.02 0.62 -0.28 -0.02 0.54 -0.25 -0.01 6 1 -0.02 -0.06 0.02 0.62 0.28 -0.02 -0.54 -0.25 0.01 7 1 0.62 0.28 0.01 0.04 -0.04 0.04 0.11 0.03 0.00 8 1 0.62 -0.28 0.01 0.04 0.04 0.04 -0.11 0.03 0.00 9 6 -0.01 0.01 0.00 0.02 0.02 -0.01 -0.06 -0.03 0.00 10 1 0.09 -0.01 -0.03 0.07 -0.02 0.00 -0.18 0.06 -0.02 11 1 0.08 0.01 0.05 0.07 -0.01 0.02 -0.17 0.05 -0.06 12 1 -0.06 -0.02 -0.01 -0.01 0.02 0.00 -0.09 -0.05 0.01 13 6 -0.01 -0.01 0.00 0.02 -0.02 -0.01 0.06 -0.03 0.00 14 1 0.09 0.01 -0.03 0.07 0.02 0.00 0.18 0.06 0.02 15 1 0.08 -0.01 0.05 0.07 0.01 0.02 0.17 0.05 0.06 16 1 -0.06 0.02 -0.01 -0.01 -0.02 0.00 0.09 -0.05 -0.01 28 29 30 A A A Frequencies -- 1311.0133 1336.9806 1340.4284 Red. masses -- 1.5305 1.2982 1.4361 Frc consts -- 1.5499 1.3672 1.5203 IR Inten -- 0.1940 207.8994 0.0005 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.02 -0.02 0.00 0.00 -0.03 0.01 0.00 2 6 0.00 0.06 -0.02 -0.02 0.00 0.00 0.03 0.01 0.00 3 6 0.12 -0.05 0.03 -0.01 -0.01 0.00 0.05 -0.01 0.01 4 6 -0.12 -0.05 -0.03 -0.01 0.01 0.00 -0.05 -0.01 -0.01 5 1 -0.33 0.18 0.04 0.00 0.00 0.00 -0.05 0.03 0.01 6 1 0.33 0.18 -0.04 0.00 0.00 0.00 0.05 0.03 -0.01 7 1 -0.45 -0.28 0.01 0.06 0.02 0.01 -0.08 -0.05 0.00 8 1 0.45 -0.28 -0.01 0.06 -0.02 0.01 0.08 -0.05 0.00 9 6 0.01 -0.01 0.00 0.11 0.00 0.02 -0.12 0.00 -0.02 10 1 -0.14 0.06 0.00 -0.34 0.16 0.01 0.32 -0.16 -0.02 11 1 -0.13 0.03 -0.06 -0.31 0.09 -0.18 0.30 -0.09 0.18 12 1 -0.09 -0.04 0.00 -0.41 -0.19 0.01 0.41 0.19 -0.02 13 6 -0.01 -0.01 0.00 0.11 0.00 0.02 0.12 0.00 0.02 14 1 0.14 0.06 0.00 -0.34 -0.16 0.01 -0.32 -0.16 0.02 15 1 0.13 0.03 0.06 -0.31 -0.09 -0.18 -0.30 -0.09 -0.18 16 1 0.09 -0.04 0.00 -0.41 0.19 0.01 -0.41 0.19 0.02 31 32 33 A A A Frequencies -- 1788.0336 1789.8699 2690.1300 Red. masses -- 9.0714 9.6454 1.0853 Frc consts -- 17.0874 18.2060 4.6277 IR Inten -- 18.7918 4.5302 12.8999 Atom AN X Y Z X Y Z X Y Z 1 6 0.30 -0.31 -0.06 0.30 -0.30 -0.07 0.00 0.00 0.00 2 6 0.30 0.31 -0.06 -0.30 -0.30 0.07 0.00 0.00 0.00 3 6 -0.25 -0.33 0.07 0.35 0.28 -0.05 0.00 0.00 0.00 4 6 -0.25 0.33 0.07 -0.35 0.28 0.05 0.00 0.00 0.00 5 1 -0.12 -0.13 -0.07 -0.13 -0.14 -0.05 0.00 0.00 0.00 6 1 -0.12 0.13 -0.07 0.13 -0.14 0.05 0.00 0.00 0.00 7 1 0.25 -0.05 0.07 0.01 0.19 -0.08 0.00 0.00 0.00 8 1 0.25 0.05 0.07 -0.01 0.19 0.08 0.00 0.00 0.00 9 6 -0.05 -0.02 0.00 0.04 0.02 0.00 0.01 -0.02 -0.06 10 1 -0.09 0.05 0.03 0.09 -0.05 -0.03 0.16 0.36 0.31 11 1 -0.08 0.01 -0.07 0.07 -0.01 0.07 -0.25 -0.10 0.42 12 1 0.04 0.02 0.00 -0.04 -0.02 0.00 0.00 -0.01 -0.03 13 6 -0.05 0.02 0.00 -0.04 0.02 0.00 -0.01 -0.02 0.06 14 1 -0.09 -0.05 0.03 -0.09 -0.05 0.03 -0.16 0.35 -0.31 15 1 -0.08 -0.01 -0.07 -0.07 -0.01 -0.07 0.25 -0.10 -0.42 16 1 0.04 -0.02 0.00 0.04 -0.02 0.00 0.00 -0.01 0.03 34 35 36 A A A Frequencies -- 2690.2680 2692.6372 2692.7361 Red. masses -- 1.0854 1.0840 1.0841 Frc consts -- 4.6284 4.6305 4.6311 IR Inten -- 117.7529 7.2336 69.5778 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.04 0.11 0.04 0.04 0.11 0.04 6 1 0.00 0.00 0.00 0.04 -0.11 0.04 -0.04 0.11 -0.04 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 9 6 -0.01 0.02 0.06 0.00 -0.06 0.02 0.00 0.06 -0.02 10 1 -0.16 -0.35 -0.31 0.09 0.19 0.21 -0.09 -0.19 -0.21 11 1 0.25 0.10 -0.42 0.14 0.02 -0.25 -0.15 -0.03 0.25 12 1 0.00 0.01 0.03 -0.21 0.48 -0.19 0.21 -0.48 0.19 13 6 -0.01 -0.02 0.06 0.00 0.06 0.02 0.00 0.06 0.02 14 1 -0.16 0.35 -0.31 0.09 -0.19 0.21 0.09 -0.19 0.21 15 1 0.25 -0.10 -0.42 0.14 -0.02 -0.25 0.15 -0.03 -0.25 16 1 0.00 -0.01 0.03 -0.21 -0.48 -0.19 -0.21 -0.48 -0.19 37 38 39 A A A Frequencies -- 2735.9280 2741.7329 2755.6783 Red. masses -- 1.0647 1.0687 1.0758 Frc consts -- 4.6955 4.7331 4.8132 IR Inten -- 10.8555 0.7960 36.3503 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.01 -0.01 -0.04 -0.01 0.01 0.04 0.01 2 6 -0.01 0.03 -0.01 0.01 -0.04 0.01 0.01 -0.04 0.01 3 6 0.01 -0.03 0.01 -0.01 0.03 -0.01 0.02 -0.03 0.01 4 6 0.01 0.03 0.01 0.01 0.03 0.01 0.02 0.03 0.01 5 1 0.18 0.43 0.17 0.19 0.47 0.18 -0.17 -0.42 -0.16 6 1 0.18 -0.43 0.17 -0.19 0.47 -0.18 -0.17 0.42 -0.16 7 1 -0.18 0.43 -0.16 0.17 -0.39 0.15 -0.18 0.44 -0.16 8 1 -0.18 -0.43 -0.16 -0.17 -0.39 -0.15 -0.18 -0.44 -0.16 9 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 10 1 -0.02 -0.04 -0.04 0.02 0.03 0.04 0.03 0.07 0.07 11 1 -0.03 -0.01 0.05 0.03 0.01 -0.04 0.05 0.01 -0.09 12 1 0.02 -0.04 0.02 -0.03 0.05 -0.02 -0.01 0.00 0.00 13 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 14 1 -0.02 0.04 -0.04 -0.02 0.03 -0.04 0.03 -0.07 0.07 15 1 -0.03 0.01 0.05 -0.03 0.01 0.04 0.05 -0.01 -0.09 16 1 0.02 0.04 0.02 0.03 0.05 0.02 -0.01 0.00 0.00 40 41 42 A A A Frequencies -- 2761.1118 2786.2309 2787.3305 Red. masses -- 1.0758 1.0327 1.0332 Frc consts -- 4.8321 4.7234 4.7294 IR Inten -- 206.1326 84.5349 2.1439 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 2 6 0.01 -0.03 0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 3 6 0.01 -0.04 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.01 -0.04 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 5 1 0.15 0.37 0.15 0.04 0.09 0.03 0.03 0.08 0.03 6 1 -0.15 0.37 -0.15 0.04 -0.09 0.03 -0.03 0.08 -0.03 7 1 -0.20 0.47 -0.18 0.02 -0.04 0.02 -0.03 0.07 -0.03 8 1 0.20 0.47 0.18 0.02 0.04 0.02 0.03 0.07 0.03 9 6 0.00 -0.01 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 10 1 0.03 0.07 0.07 0.11 0.28 0.25 -0.11 -0.28 -0.25 11 1 0.05 0.02 -0.09 0.18 0.07 -0.34 -0.18 -0.07 0.34 12 1 0.00 -0.02 0.01 0.14 -0.37 0.15 -0.14 0.37 -0.15 13 6 0.00 -0.01 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 14 1 -0.03 0.07 -0.07 0.11 -0.28 0.25 0.11 -0.28 0.25 15 1 -0.05 0.02 0.09 0.18 -0.07 -0.34 0.18 -0.07 -0.34 16 1 0.00 -0.02 -0.01 0.14 0.37 0.15 0.14 0.37 0.15 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 125.148811298.144631387.92111 X 1.00000 0.00000 0.00290 Y 0.00000 1.00000 0.00000 Z -0.00290 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.69209 0.06672 0.06241 Rotational constants (GHZ): 14.42076 1.39025 1.30032 Zero-point vibrational energy 341216.6 (Joules/Mol) 81.55272 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 80.02 105.41 134.95 196.03 196.52 (Kelvin) 445.26 491.56 551.26 916.43 1154.89 1243.72 1367.97 1369.82 1399.66 1421.86 1488.85 1490.09 1599.84 1727.21 1781.98 1784.24 1792.93 1796.92 1797.40 1836.40 1843.64 1849.45 1886.25 1923.61 1928.58 2572.58 2575.22 3870.49 3870.69 3874.10 3874.24 3936.39 3944.74 3964.80 3972.62 4008.76 4010.34 Zero-point correction= 0.129963 (Hartree/Particle) Thermal correction to Energy= 0.138284 Thermal correction to Enthalpy= 0.139228 Thermal correction to Gibbs Free Energy= 0.096758 Sum of electronic and zero-point Energies= 0.145417 Sum of electronic and thermal Energies= 0.153739 Sum of electronic and thermal Enthalpies= 0.154683 Sum of electronic and thermal Free Energies= 0.112213 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 86.775 27.239 89.386 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.914 Vibrational 84.997 21.278 23.343 Vibration 1 0.596 1.975 4.607 Vibration 2 0.599 1.967 4.064 Vibration 3 0.603 1.954 3.579 Vibration 4 0.614 1.917 2.856 Vibration 5 0.614 1.917 2.851 Vibration 6 0.699 1.656 1.365 Vibration 7 0.721 1.592 1.204 Vibration 8 0.752 1.506 1.027 Q Log10(Q) Ln(Q) Total Bot 0.312210D-44 -44.505553 -102.477823 Total V=0 0.187471D+16 15.272935 35.167232 Vib (Bot) 0.628414D-57 -57.201754 -131.711906 Vib (Bot) 1 0.371486D+01 0.569942 1.312340 Vib (Bot) 2 0.281368D+01 0.449275 1.034494 Vib (Bot) 3 0.219063D+01 0.340570 0.784191 Vib (Bot) 4 0.149387D+01 0.174313 0.401370 Vib (Bot) 5 0.149001D+01 0.173189 0.398781 Vib (Bot) 6 0.611203D+00 -0.213814 -0.492325 Vib (Bot) 7 0.542926D+00 -0.265259 -0.610781 Vib (Bot) 8 0.470855D+00 -0.327113 -0.753206 Vib (V=0) 0.377341D+03 2.576734 5.933148 Vib (V=0) 1 0.424835D+01 0.628221 1.446532 Vib (V=0) 2 0.335776D+01 0.526050 1.211275 Vib (V=0) 3 0.274697D+01 0.438854 1.010499 Vib (V=0) 4 0.207532D+01 0.317086 0.730117 Vib (V=0) 5 0.207166D+01 0.316319 0.728351 Vib (V=0) 6 0.128966D+01 0.110477 0.254382 Vib (V=0) 7 0.123808D+01 0.092750 0.213566 Vib (V=0) 8 0.118681D+01 0.074380 0.171267 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.169982D+06 5.230404 12.043450 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005363 -0.000003315 -0.000000505 2 6 -0.000005313 -0.000003333 0.000000433 3 6 -0.000003322 -0.000008954 0.000001702 4 6 0.000003209 -0.000008964 -0.000001744 5 1 0.000005916 0.000004219 0.000002200 6 1 -0.000005949 0.000004264 -0.000002180 7 1 -0.000002586 0.000006292 -0.000002346 8 1 0.000002595 0.000006331 0.000002398 9 6 0.000001515 0.000000991 -0.000011126 10 1 0.000004632 0.000004297 0.000005811 11 1 0.000003080 -0.000001330 0.000004308 12 1 0.000005874 -0.000002214 0.000002084 13 6 -0.000001507 0.000000959 0.000011124 14 1 -0.000004604 0.000004276 -0.000005790 15 1 -0.000003065 -0.000001316 -0.000004293 16 1 -0.000005838 -0.000002202 -0.000002077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011126 RMS 0.000004643 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015111 RMS 0.000004834 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 --- 0.00031 0.00031 0.00106 0.01844 0.01994 Eigenvalues --- 0.02030 0.02039 0.02898 0.03067 0.04532 Eigenvalues --- 0.04538 0.04615 0.04620 0.10513 0.10547 Eigenvalues --- 0.10794 0.11080 0.11374 0.11484 0.11542 Eigenvalues --- 0.11564 0.12734 0.12753 0.13423 0.14148 Eigenvalues --- 0.14217 0.15452 0.26005 0.26008 0.26122 Eigenvalues --- 0.26123 0.27520 0.27651 0.27822 0.27830 Eigenvalues --- 0.28172 0.28173 0.42609 0.43705 0.44711 Eigenvalues --- 0.76033 0.77424 Angle between quadratic step and forces= 79.78 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00020704 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53242 0.00000 0.00000 -0.00001 -0.00001 2.53242 R2 2.06176 -0.00001 0.00000 -0.00003 -0.00003 2.06173 R3 2.81724 -0.00002 0.00000 -0.00002 -0.00002 2.81723 R4 2.53242 0.00000 0.00000 -0.00001 -0.00001 2.53242 R5 2.06176 -0.00001 0.00000 -0.00003 -0.00003 2.06173 R6 2.81724 -0.00002 0.00000 -0.00002 -0.00002 2.81723 R7 2.76869 0.00000 0.00000 -0.00001 -0.00001 2.76868 R8 2.06389 0.00001 0.00000 0.00004 0.00004 2.06392 R9 2.06389 0.00001 0.00000 0.00004 0.00004 2.06392 R10 2.07748 -0.00001 0.00000 -0.00004 -0.00004 2.07744 R11 2.07757 0.00000 0.00000 0.00002 0.00002 2.07759 R12 2.07447 0.00000 0.00000 -0.00002 -0.00002 2.07445 R13 2.07748 -0.00001 0.00000 -0.00004 -0.00004 2.07744 R14 2.07757 0.00000 0.00000 0.00002 0.00002 2.07759 R15 2.07447 0.00000 0.00000 -0.00002 -0.00002 2.07445 A1 2.12342 0.00001 0.00000 0.00005 0.00005 2.12347 A2 2.15679 -0.00001 0.00000 -0.00004 -0.00004 2.15675 A3 2.00295 0.00000 0.00000 -0.00001 -0.00001 2.00294 A4 2.12342 0.00001 0.00000 0.00005 0.00005 2.12347 A5 2.15679 -0.00001 0.00000 -0.00004 -0.00004 2.15675 A6 2.00295 0.00000 0.00000 -0.00001 -0.00001 2.00294 A7 2.16713 0.00001 0.00000 0.00006 0.00006 2.16719 A8 2.11822 0.00000 0.00000 -0.00003 -0.00003 2.11818 A9 1.99775 0.00000 0.00000 -0.00003 -0.00003 1.99772 A10 2.16713 0.00001 0.00000 0.00006 0.00006 2.16719 A11 2.11822 0.00000 0.00000 -0.00003 -0.00003 2.11818 A12 1.99775 0.00000 0.00000 -0.00003 -0.00003 1.99772 A13 1.93642 0.00000 0.00000 0.00001 0.00001 1.93644 A14 1.93653 -0.00001 0.00000 -0.00006 -0.00006 1.93647 A15 1.97399 0.00000 0.00000 -0.00003 -0.00003 1.97396 A16 1.87219 0.00000 0.00000 0.00001 0.00001 1.87220 A17 1.86984 0.00000 0.00000 0.00005 0.00005 1.86988 A18 1.87014 0.00000 0.00000 0.00003 0.00003 1.87017 A19 1.93642 0.00000 0.00000 0.00001 0.00001 1.93644 A20 1.93653 -0.00001 0.00000 -0.00006 -0.00006 1.93647 A21 1.97399 0.00000 0.00000 -0.00003 -0.00003 1.97396 A22 1.87219 0.00000 0.00000 0.00001 0.00001 1.87220 A23 1.86984 0.00000 0.00000 0.00005 0.00005 1.86988 A24 1.87014 0.00000 0.00000 0.00003 0.00003 1.87017 D1 0.00170 0.00000 0.00000 -0.00005 -0.00005 0.00165 D2 -3.12416 0.00000 0.00000 -0.00003 -0.00003 -3.12419 D3 3.13426 0.00000 0.00000 -0.00010 -0.00010 3.13416 D4 0.00839 0.00000 0.00000 -0.00008 -0.00008 0.00832 D5 2.11741 0.00000 0.00000 0.00031 0.00031 2.11772 D6 -2.08634 0.00000 0.00000 0.00029 0.00029 -2.08605 D7 0.01577 0.00000 0.00000 0.00026 0.00026 0.01603 D8 -1.03266 0.00000 0.00000 0.00027 0.00027 -1.03239 D9 1.04678 0.00000 0.00000 0.00025 0.00025 1.04703 D10 -3.13430 0.00000 0.00000 0.00022 0.00022 -3.13408 D11 0.00170 0.00000 0.00000 -0.00005 -0.00005 0.00165 D12 -3.12416 0.00000 0.00000 -0.00003 -0.00003 -3.12419 D13 3.13426 0.00000 0.00000 -0.00010 -0.00010 3.13416 D14 0.00839 0.00000 0.00000 -0.00008 -0.00008 0.00832 D15 2.11742 0.00000 0.00000 0.00031 0.00031 2.11772 D16 -2.08634 0.00000 0.00000 0.00029 0.00029 -2.08605 D17 0.01577 0.00000 0.00000 0.00026 0.00026 0.01603 D18 -1.03265 0.00000 0.00000 0.00027 0.00027 -1.03238 D19 1.04678 0.00000 0.00000 0.00025 0.00025 1.04703 D20 -3.13429 0.00000 0.00000 0.00022 0.00022 -3.13407 D21 0.64459 0.00000 0.00000 -0.00029 -0.00029 0.64430 D22 -2.51176 0.00000 0.00000 -0.00031 -0.00031 -2.51206 D23 -2.51176 0.00000 0.00000 -0.00031 -0.00031 -2.51206 D24 0.61508 0.00000 0.00000 -0.00033 -0.00033 0.61476 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000617 0.001800 YES RMS Displacement 0.000207 0.001200 YES Predicted change in Energy=-3.910429D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3401 -DE/DX = 0.0 ! ! R2 R(1,5) 1.091 -DE/DX = 0.0 ! ! R3 R(1,13) 1.4908 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3401 -DE/DX = 0.0 ! ! R5 R(2,6) 1.091 -DE/DX = 0.0 ! ! R6 R(2,9) 1.4908 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4651 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0922 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0922 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0994 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0994 -DE/DX = 0.0 ! ! R12 R(9,12) 1.0978 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0994 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0994 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0978 -DE/DX = 0.0 ! ! A1 A(4,1,5) 121.6628 -DE/DX = 0.0 ! ! A2 A(4,1,13) 123.575 -DE/DX = 0.0 ! ! A3 A(5,1,13) 114.7604 -DE/DX = 0.0 ! ! A4 A(3,2,6) 121.6628 -DE/DX = 0.0 ! ! A5 A(3,2,9) 123.575 -DE/DX = 0.0 ! ! A6 A(6,2,9) 114.7604 -DE/DX = 0.0 ! ! A7 A(2,3,4) 124.1672 -DE/DX = 0.0 ! ! A8 A(2,3,7) 121.3649 -DE/DX = 0.0 ! ! A9 A(4,3,7) 114.4624 -DE/DX = 0.0 ! ! A10 A(1,4,3) 124.1672 -DE/DX = 0.0 ! ! A11 A(1,4,8) 121.3649 -DE/DX = 0.0 ! ! A12 A(3,4,8) 114.4625 -DE/DX = 0.0 ! ! A13 A(2,9,10) 110.9489 -DE/DX = 0.0 ! ! A14 A(2,9,11) 110.9553 -DE/DX = 0.0 ! ! A15 A(2,9,12) 113.1014 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.2684 -DE/DX = 0.0 ! ! A17 A(10,9,12) 107.1337 -DE/DX = 0.0 ! ! A18 A(11,9,12) 107.151 -DE/DX = 0.0 ! ! A19 A(1,13,14) 110.9489 -DE/DX = 0.0 ! ! A20 A(1,13,15) 110.9553 -DE/DX = 0.0 ! ! A21 A(1,13,16) 113.1014 -DE/DX = 0.0 ! ! A22 A(14,13,15) 107.2684 -DE/DX = 0.0 ! ! A23 A(14,13,16) 107.1337 -DE/DX = 0.0 ! ! A24 A(15,13,16) 107.151 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) 0.0977 -DE/DX = 0.0 ! ! D2 D(5,1,4,8) -179.0012 -DE/DX = 0.0 ! ! D3 D(13,1,4,3) 179.5797 -DE/DX = 0.0 ! ! D4 D(13,1,4,8) 0.4808 -DE/DX = 0.0 ! ! D5 D(4,1,13,14) 121.3186 -DE/DX = 0.0 ! ! D6 D(4,1,13,15) -119.5386 -DE/DX = 0.0 ! ! D7 D(4,1,13,16) 0.9035 -DE/DX = 0.0 ! ! D8 D(5,1,13,14) -59.1669 -DE/DX = 0.0 ! ! D9 D(5,1,13,15) 59.9759 -DE/DX = 0.0 ! ! D10 D(5,1,13,16) -179.582 -DE/DX = 0.0 ! ! D11 D(6,2,3,4) 0.0977 -DE/DX = 0.0 ! ! D12 D(6,2,3,7) -179.0013 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) 179.5798 -DE/DX = 0.0 ! ! D14 D(9,2,3,7) 0.4809 -DE/DX = 0.0 ! ! D15 D(3,2,9,10) 121.3189 -DE/DX = 0.0 ! ! D16 D(3,2,9,11) -119.5383 -DE/DX = 0.0 ! ! D17 D(3,2,9,12) 0.9038 -DE/DX = 0.0 ! ! D18 D(6,2,9,10) -59.1665 -DE/DX = 0.0 ! ! D19 D(6,2,9,11) 59.9763 -DE/DX = 0.0 ! ! D20 D(6,2,9,12) -179.5816 -DE/DX = 0.0 ! ! D21 D(2,3,4,1) 36.9322 -DE/DX = 0.0 ! ! D22 D(2,3,4,8) -143.9132 -DE/DX = 0.0 ! ! D23 D(7,3,4,1) -143.9131 -DE/DX = 0.0 ! ! D24 D(7,3,4,8) 35.2416 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-266|Freq|RPM6|ZDO|C6H10|XLT15|06-Feb-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,1.5138761576,-0.3391304028,-0.1930237112|C,-1.51 38745121,-0.3390715202,0.1931356065|C,-0.7285047697,0.7125949456,-0.07 71664513|C,0.7284998568,0.7126272096,0.076904141|H,1.1029492044,-1.282 8335911,-0.5548602415|H,-1.102941422,-1.2826431372,0.5553084268|H,-1.1 4661478,1.6600098812,-0.4241624433|H,1.1466038844,1.6601685477,0.42356 16426|C,-2.9967183601,-0.321621867,0.0401166122|H,-3.3284123995,-1.098 3654145,-0.6636083846|H,-3.493490245,-0.5181298725,1.0009934675|H,-3.3 800332396,0.637243392,-0.3323499995|C,2.9967200279,-0.3216160101,-0.04 00128149|H,3.3284194822,-1.0981021722,0.6639935463|H,3.4934919369,-0.5 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POINCARE Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 21:20:55 2018.