Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9444. 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 31-Oct-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\ja1915\dialkenecyclohexaneoptimisation.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,noeigen) freq pm6 geom=connectivity integral=grid=ultraf ine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,11=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=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,11=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 -0.86466 0.37594 0. C 0.5305 0.37594 0. C 1.22804 1.58369 0. C 0.53038 2.7922 -0.0012 C -0.86444 2.79212 -0.00168 C -1.56204 1.58392 -0.00068 H -1.41442 -0.57638 0.00045 H 1.08001 -0.57657 0.00132 H 2.32772 1.58377 0.00063 H 0.84627 3.34053 0.86161 H -1.18094 3.34066 0.86078 H -2.66165 1.5841 -0.00086 H -1.18035 3.33889 -0.86548 H 0.84686 3.33916 -0.86466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3948 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0996 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3947 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0997 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3954 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0997 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3948 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.07 calculate D2E/DX2 analytically ! ! R10 R(4,14) 1.07 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3951 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.07 calculate D2E/DX2 analytically ! ! R13 R(5,13) 1.07 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0996 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9985 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.9972 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.0043 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.0086 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.9808 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.0106 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.9942 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.0128 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 119.993 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.994 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 107.1891 calculate D2E/DX2 analytically ! ! A12 A(3,4,14) 107.1891 calculate D2E/DX2 analytically ! ! A13 A(5,4,10) 107.1891 calculate D2E/DX2 analytically ! ! A14 A(5,4,14) 107.1891 calculate D2E/DX2 analytically ! ! A15 A(10,4,14) 107.5441 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.0047 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 107.1866 calculate D2E/DX2 analytically ! ! A18 A(4,5,13) 107.1866 calculate D2E/DX2 analytically ! ! A19 A(6,5,11) 107.1866 calculate D2E/DX2 analytically ! ! A20 A(6,5,13) 107.1866 calculate D2E/DX2 analytically ! ! A21 A(11,5,13) 107.5423 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 120.0 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 120.008 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 119.992 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0323 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.9532 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.9729 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.052 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0149 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.9892 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9798 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -0.0056 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0568 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) 179.9619 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -179.9777 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,9) 0.041 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0341 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) 122.4278 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,14) -122.3596 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,5) -179.9846 calculate D2E/DX2 analytically ! ! D17 D(9,3,4,10) -57.5909 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,14) 57.6217 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 0.0131 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,11) 122.409 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,13) -122.3828 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,6) -122.3806 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,11) 0.0153 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,13) 115.2235 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,6) 122.4068 calculate D2E/DX2 analytically ! ! D26 D(14,4,5,11) -115.1973 calculate D2E/DX2 analytically ! ! D27 D(14,4,5,13) 0.0109 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,1) -0.0376 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,12) 179.9881 calculate D2E/DX2 analytically ! ! D30 D(11,5,6,1) -122.4335 calculate D2E/DX2 analytically ! ! D31 D(11,5,6,12) 57.5922 calculate D2E/DX2 analytically ! ! D32 D(13,5,6,1) 122.3583 calculate D2E/DX2 analytically ! ! D33 D(13,5,6,12) -57.616 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.864662 0.375940 0.000000 2 6 0 0.530498 0.375940 0.000000 3 6 0 1.228036 1.583691 0.000000 4 6 0 0.530382 2.792200 -0.001199 5 6 0 -0.864443 2.792122 -0.001678 6 6 0 -1.562044 1.583916 -0.000682 7 1 0 -1.414421 -0.576377 0.000450 8 1 0 1.080006 -0.576573 0.001315 9 1 0 2.327716 1.583771 0.000634 10 1 0 0.846269 3.340534 0.861613 11 1 0 -1.180938 3.340659 0.860782 12 1 0 -2.661648 1.584099 -0.000862 13 1 0 -1.180345 3.338894 -0.865475 14 1 0 0.846862 3.339164 -0.864664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.394712 0.000000 4 C 2.790065 2.416260 1.395427 0.000000 5 C 2.416183 2.789946 2.416356 1.394825 0.000000 6 C 1.394829 2.416183 2.790080 2.416236 1.395138 7 H 1.099610 2.165553 3.412986 3.889675 3.413102 8 H 2.165414 1.099655 2.165330 3.413316 3.889601 9 H 3.413229 2.165375 1.099680 2.165806 3.413209 10 H 3.529657 3.103370 1.993645 1.070000 1.993129 11 H 3.103311 3.529805 3.103392 1.993097 1.070000 12 H 2.165365 3.413128 3.889684 3.412999 2.165471 13 H 3.102869 3.529183 3.103238 1.993097 1.070000 14 H 3.529540 3.102970 1.993645 1.070000 1.993129 6 7 8 9 10 6 C 0.000000 7 H 2.165331 0.000000 8 H 3.412938 2.494427 0.000000 9 H 3.889760 4.320860 2.494768 0.000000 10 H 3.103100 4.603750 4.017272 2.454015 0.000000 11 H 1.993366 4.017195 4.603831 4.017109 2.027207 12 H 1.099604 2.494641 4.320704 4.989364 4.016766 13 H 1.993366 4.016710 4.603411 4.017101 2.662706 14 H 3.103254 4.603616 4.017122 2.454195 1.726278 11 12 13 14 11 H 0.000000 12 H 2.453657 0.000000 13 H 1.726259 2.453797 0.000000 14 H 2.662544 4.016969 2.027207 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.269069 0.698307 -0.000001 2 6 0 1.269825 -0.696853 0.000354 3 6 0 0.062453 -1.395046 -0.000232 4 6 0 -1.146435 -0.698047 0.000025 5 6 0 -1.147113 0.696778 0.000149 6 6 0 0.060714 1.395034 -0.000261 7 1 0 2.221087 1.248582 0.000011 8 1 0 2.222637 -1.245844 -0.000219 9 1 0 0.062969 -2.494726 -0.000586 10 1 0 -1.694052 -1.014450 -0.863054 11 1 0 -1.695276 1.012757 -0.862739 12 1 0 0.059935 2.494638 -0.000361 13 1 0 -1.694603 1.012604 0.863520 14 1 0 -1.693773 -1.014603 0.863224 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4409645 5.3307359 2.7816654 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.398192141883 1.319609098962 -0.000002130698 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 2.399621674743 -1.316860739626 0.000668965120 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 0.118018563530 -2.636254164258 -0.000438895109 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 -2.166447958484 -1.319117480019 0.000047008668 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -2.167730322082 1.316719610471 0.000281345816 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 0.114733740253 2.636232075728 -0.000492447277 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 4.197247073373 2.359478714490 0.000021167024 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 4.200174376296 -2.354304542989 -0.000413349417 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 0.118994916408 -4.714348211820 -0.001108111922 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -3.201293927130 -1.917032806708 -1.630935273165 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 -3.203608288537 1.913833199911 -1.630339501531 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 0.113261010143 4.714182016483 -0.000681443684 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 -3.202335066846 1.913543793643 1.631816234281 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -3.200767132766 -1.917322570555 1.631257199293 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 135.4720822870 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.878197150091E-01 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 32 NBasis= 32 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 32 NOA= 16 NOB= 16 NVA= 16 NVB= 16 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876893. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=1.69D-02 Max=1.00D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.05D-03 Max=2.41D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=3.03D-04 Max=3.40D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=6.08D-05 Max=3.42D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=1.27D-05 Max=7.19D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=1.89D-06 Max=1.46D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 38 RMS=2.43D-07 Max=1.17D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 28 RMS=3.56D-08 Max=2.01D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=4.96D-09 Max=2.26D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.14721 -0.98020 -0.96592 -0.79767 -0.77592 Alpha occ. eigenvalues -- -0.64310 -0.61671 -0.57636 -0.54817 -0.50778 Alpha occ. eigenvalues -- -0.49784 -0.46466 -0.42789 -0.42118 -0.40896 Alpha occ. eigenvalues -- -0.30108 Alpha virt. eigenvalues -- 0.01044 0.08065 0.15902 0.16128 0.18878 Alpha virt. eigenvalues -- 0.19402 0.19792 0.20390 0.21589 0.21818 Alpha virt. eigenvalues -- 0.22487 0.23049 0.23385 0.24108 0.24631 Alpha virt. eigenvalues -- 0.25481 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.14721 -0.98020 -0.96592 -0.79767 -0.77592 1 1 C 1S 0.21598 0.49675 0.19637 0.32869 -0.21689 2 1PX -0.10600 -0.02422 -0.09689 -0.01683 -0.22590 3 1PY -0.03920 -0.10495 0.14253 0.22678 0.22446 4 1PZ 0.00000 0.00001 -0.00001 -0.00004 -0.00008 5 2 C 1S 0.21595 0.49712 -0.19566 -0.32825 -0.21740 6 1PX -0.10602 -0.02450 0.09673 0.01692 -0.22568 7 1PY 0.03910 0.10465 0.14280 0.22720 -0.22438 8 1PZ -0.00005 -0.00012 0.00006 0.00008 0.00000 9 3 C 1S 0.30821 0.17359 -0.45547 -0.11182 0.37453 10 1PX -0.06703 0.20826 0.04387 -0.32926 -0.04122 11 1PY 0.12155 0.05540 -0.00884 0.01013 -0.12348 12 1PZ 0.00005 0.00003 -0.00004 -0.00004 -0.00002 13 4 C 1S 0.47945 -0.25600 -0.29499 0.28544 -0.10461 14 1PX 0.06171 0.12879 -0.08730 -0.05439 0.22059 15 1PY 0.09374 -0.07442 0.20292 -0.17665 -0.20772 16 1PZ 0.00000 -0.00001 0.00002 -0.00003 -0.00008 17 5 C 1S 0.47964 -0.25651 0.29428 -0.28516 -0.10519 18 1PX 0.06186 0.12858 0.08738 0.05422 0.22049 19 1PY -0.09355 0.07421 0.20333 -0.17701 0.20760 20 1PZ -0.00002 0.00000 -0.00002 -0.00002 -0.00008 21 6 C 1S 0.30843 0.17274 0.45573 0.11118 0.37459 22 1PX -0.06699 0.20842 -0.04353 0.32936 -0.04074 23 1PY -0.12165 -0.05511 -0.00887 0.01030 0.12347 24 1PZ 0.00005 0.00001 0.00006 -0.00002 -0.00001 25 7 H 1S 0.05113 0.19115 0.08275 0.20354 -0.14649 26 8 H 1S 0.05112 0.19131 -0.08244 -0.20325 -0.14687 27 9 H 1S 0.08749 0.05367 -0.20153 -0.05844 0.24190 28 10 H 1S 0.19156 -0.13746 -0.14005 0.17177 -0.07555 29 11 H 1S 0.19164 -0.13772 0.13969 -0.17159 -0.07592 30 12 H 1S 0.08759 0.05332 0.20166 0.05803 0.24196 31 13 H 1S 0.19165 -0.13768 0.13969 -0.17158 -0.07592 32 14 H 1S 0.19157 -0.13745 -0.14006 0.17174 -0.07557 6 7 8 9 10 O O O O O Eigenvalues -- -0.64310 -0.61671 -0.57636 -0.54817 -0.50778 1 1 C 1S 0.06090 0.00005 0.23523 -0.00513 -0.02310 2 1PX 0.29134 0.00011 0.18344 -0.20643 0.28234 3 1PY 0.16749 0.00021 0.12674 0.34541 0.02524 4 1PZ -0.00007 0.11257 0.00001 -0.00023 0.00002 5 2 C 1S 0.06091 0.00000 -0.23522 -0.00500 0.02326 6 1PX 0.29150 -0.00001 -0.18359 -0.20604 -0.28306 7 1PY -0.16716 -0.00014 0.12624 -0.34570 0.02575 8 1PZ -0.00009 0.11255 -0.00002 -0.00013 0.00009 9 3 C 1S 0.04875 0.00005 0.23667 0.01039 0.08775 10 1PX 0.01677 0.00006 -0.05313 0.40427 0.00802 11 1PY -0.34517 -0.00021 -0.23446 -0.01425 0.45800 12 1PZ -0.00019 0.20068 -0.00019 0.00002 0.00029 13 4 C 1S 0.00153 -0.00003 -0.18071 -0.00455 0.02411 14 1PX -0.26953 -0.00005 0.18700 -0.20498 0.25511 15 1PY -0.18112 -0.00015 0.06715 0.36317 0.01042 16 1PZ -0.00022 0.53207 -0.00018 0.00004 0.00008 17 5 C 1S 0.00147 0.00002 0.18072 -0.00458 -0.02430 18 1PX -0.26978 -0.00010 -0.18709 -0.20465 -0.25577 19 1PY 0.18085 0.00008 0.06665 -0.36337 0.01099 20 1PZ -0.00019 0.53217 0.00006 -0.00008 -0.00020 21 6 C 1S 0.04871 -0.00004 -0.23663 0.01052 -0.08782 22 1PX 0.01634 0.00014 0.05351 0.40422 -0.00850 23 1PY 0.34530 0.00022 -0.23439 0.01511 0.45796 24 1PZ -0.00014 0.20080 0.00008 -0.00015 -0.00019 25 7 H 1S 0.24481 0.00015 0.27119 -0.00772 0.17843 26 8 H 1S 0.24479 0.00001 -0.27108 -0.00770 -0.17910 27 9 H 1S 0.24578 0.00012 0.28470 0.01599 -0.29643 28 10 H 1S 0.13377 -0.28617 -0.16503 -0.00465 -0.08824 29 11 H 1S 0.13379 -0.28614 0.16508 -0.00457 0.08870 30 12 H 1S 0.24584 0.00011 -0.28468 0.01635 0.29637 31 13 H 1S 0.13347 0.28642 0.16505 -0.00472 0.08835 32 14 H 1S 0.13350 0.28628 -0.16520 -0.00468 -0.08810 11 12 13 14 15 O O O O O Eigenvalues -- -0.49784 -0.46466 -0.42789 -0.42118 -0.40896 1 1 C 1S -0.06378 0.00007 0.00942 -0.01470 -0.00003 2 1PX 0.30702 0.00009 -0.02257 -0.33180 -0.00043 3 1PY 0.26929 0.00003 0.35772 0.00900 0.00022 4 1PZ -0.00010 -0.10661 -0.00009 -0.00070 0.57557 5 2 C 1S -0.06363 -0.00004 0.00932 0.01474 0.00022 6 1PX 0.30666 0.00002 -0.02423 0.33167 0.00038 7 1PY -0.26893 -0.00004 -0.35779 0.00709 -0.00011 8 1PZ -0.00009 0.10659 -0.00001 -0.00057 0.57569 9 3 C 1S 0.01177 -0.00004 -0.02229 0.01600 -0.00002 10 1PX -0.14344 0.00001 0.03570 -0.37317 -0.00046 11 1PY 0.03258 -0.00028 0.32433 0.03340 -0.00019 12 1PZ -0.00009 0.26774 0.00021 -0.00036 0.35568 13 4 C 1S 0.08251 -0.00002 -0.00691 -0.01750 -0.00001 14 1PX 0.33359 -0.00004 -0.01926 0.36452 0.00040 15 1PY 0.26968 -0.00007 -0.36994 -0.03285 0.00011 16 1PZ -0.00001 0.48774 -0.00017 0.00026 -0.14569 17 5 C 1S 0.08238 0.00004 -0.00702 0.01748 0.00004 18 1PX 0.33337 0.00011 -0.01731 -0.36451 -0.00037 19 1PY -0.26935 0.00008 0.37012 -0.03090 -0.00017 20 1PZ 0.00004 -0.48760 0.00004 0.00011 -0.14571 21 6 C 1S 0.01163 0.00005 -0.02218 -0.01609 -0.00003 22 1PX -0.14351 -0.00020 0.03372 0.37329 0.00046 23 1PY -0.03158 -0.00035 -0.32454 0.03177 0.00008 24 1PZ -0.00001 -0.26781 0.00015 -0.00050 0.35548 25 7 H 1S 0.26679 0.00012 0.14055 -0.25399 -0.00025 26 8 H 1S 0.26643 -0.00003 0.13893 0.25493 0.00028 27 9 H 1S -0.01673 0.00013 -0.29768 -0.01866 0.00006 28 10 H 1S -0.15111 -0.29926 0.09787 -0.15769 0.10222 29 11 H 1S -0.15109 0.29912 0.09677 0.15810 0.10255 30 12 H 1S -0.01592 -0.00023 -0.29783 0.01678 0.00001 31 13 H 1S -0.15085 -0.29930 0.09676 0.15806 -0.10232 32 14 H 1S -0.15108 0.29935 0.09768 -0.15726 -0.10264 16 17 18 19 20 O V V V V Eigenvalues -- -0.30108 0.01044 0.08065 0.15902 0.16128 1 1 C 1S -0.00002 0.00008 -0.00003 0.00188 -0.04411 2 1PX -0.00008 0.00003 0.00006 -0.04914 0.19973 3 1PY 0.00014 -0.00019 -0.00006 0.19327 -0.04555 4 1PZ 0.40167 -0.39445 -0.57105 -0.00002 0.00006 5 2 C 1S -0.00014 -0.00015 0.00025 -0.00145 -0.04415 6 1PX 0.00003 -0.00003 0.00003 0.04694 0.20014 7 1PY 0.00004 0.00003 -0.00009 0.19286 0.04750 8 1PZ -0.40148 -0.39431 0.57117 -0.00001 -0.00001 9 3 C 1S 0.00008 -0.00006 0.00000 0.06555 -0.12474 10 1PX 0.00013 -0.00009 -0.00002 -0.04791 0.42274 11 1PY 0.00026 -0.00023 0.00014 0.20117 -0.08975 12 1PZ -0.50970 0.57215 -0.40404 0.00016 0.00004 13 4 C 1S 0.00003 0.00003 0.00002 0.12525 0.06844 14 1PX 0.00001 0.00001 -0.00001 -0.01341 0.38982 15 1PY 0.00000 0.00005 0.00007 0.57044 -0.08946 16 1PZ 0.18171 -0.03724 0.00765 0.00007 -0.00006 17 5 C 1S -0.00004 0.00003 0.00000 -0.12589 0.06696 18 1PX -0.00005 0.00002 0.00004 0.00907 0.38942 19 1PY 0.00004 -0.00003 0.00008 0.56952 0.09546 20 1PZ -0.18177 -0.03729 -0.00765 0.00004 -0.00012 21 6 C 1S -0.00005 -0.00008 -0.00005 -0.06435 -0.12511 22 1PX 0.00000 0.00001 0.00007 0.04356 0.42282 23 1PY 0.00010 0.00014 0.00009 0.20038 0.09210 24 1PZ 0.50974 0.57227 0.40387 -0.00012 -0.00006 25 7 H 1S -0.00001 -0.00005 0.00000 -0.08070 -0.16754 26 8 H 1S 0.00008 0.00005 -0.00017 0.08234 -0.16689 27 9 H 1S -0.00005 0.00001 0.00004 0.20507 0.01194 28 10 H 1S -0.15143 0.08838 -0.07275 0.10938 0.17414 29 11 H 1S 0.15148 0.08846 0.07276 -0.11104 0.17311 30 12 H 1S 0.00000 0.00006 0.00001 -0.20523 0.00981 31 13 H 1S -0.15155 -0.08854 -0.07281 -0.11099 0.17302 32 14 H 1S 0.15149 -0.08845 0.07279 0.10930 0.17412 21 22 23 24 25 V V V V V Eigenvalues -- 0.18878 0.19402 0.19792 0.20390 0.21589 1 1 C 1S -0.07281 -0.19708 -0.00016 -0.12022 -0.19629 2 1PX 0.21208 0.00205 0.00021 0.39606 -0.00889 3 1PY -0.21401 0.49238 -0.00014 -0.08594 -0.10756 4 1PZ 0.00013 -0.00017 0.02107 0.00004 0.00000 5 2 C 1S 0.07236 0.19696 -0.00006 -0.12020 -0.19504 6 1PX -0.21080 -0.00285 0.00009 0.39639 -0.00941 7 1PY -0.21393 0.49244 -0.00001 0.08735 0.10695 8 1PZ -0.00011 -0.00003 0.02103 0.00004 0.00010 9 3 C 1S 0.08916 0.05684 0.00014 0.38737 -0.10739 10 1PX -0.45484 -0.00987 -0.00006 0.13228 0.06323 11 1PY 0.01013 0.18882 0.00019 0.21588 0.40919 12 1PZ -0.00004 0.00010 -0.07640 0.00020 0.00018 13 4 C 1S -0.10540 -0.13900 -0.00006 -0.04018 -0.11808 14 1PX -0.37595 -0.21904 -0.00011 -0.20949 -0.00762 15 1PY 0.11408 -0.24726 0.00001 0.03514 0.02327 16 1PZ -0.00006 0.00007 0.44059 -0.00013 -0.00014 17 5 C 1S 0.10511 0.13889 -0.00003 -0.04024 -0.11858 18 1PX 0.37560 0.21967 0.00014 -0.21022 -0.00846 19 1PY 0.11430 -0.24702 -0.00003 -0.03578 -0.02319 20 1PZ -0.00021 -0.00013 0.44084 -0.00014 -0.00007 21 6 C 1S -0.08827 -0.05723 0.00017 0.38754 -0.10572 22 1PX 0.45534 0.00978 0.00017 0.13157 0.06408 23 1PY 0.01014 0.18878 -0.00021 -0.21562 -0.40916 24 1PZ -0.00005 -0.00001 -0.07647 0.00013 0.00009 25 7 H 1S -0.02480 -0.10274 0.00001 -0.20926 0.20175 26 8 H 1S 0.02443 0.10303 -0.00003 -0.20925 0.20073 27 9 H 1S -0.06745 0.15276 0.00005 -0.08829 0.44765 28 10 H 1S -0.09673 -0.09295 0.38683 -0.06502 0.07845 29 11 H 1S 0.09671 0.09326 0.38706 -0.06533 0.07844 30 12 H 1S 0.06724 -0.15241 0.00006 -0.08855 0.44646 31 13 H 1S 0.09683 0.09330 -0.38706 -0.06497 0.07855 32 14 H 1S -0.09645 -0.09306 -0.38691 -0.06477 0.07867 26 27 28 29 30 V V V V V Eigenvalues -- 0.21818 0.22487 0.23049 0.23385 0.24108 1 1 C 1S -0.37120 0.00004 -0.25335 -0.32953 0.06630 2 1PX 0.05726 -0.00002 -0.11371 -0.16121 -0.42417 3 1PY -0.08288 -0.00010 -0.21203 0.19717 -0.15875 4 1PZ 0.00006 -0.03474 -0.00005 -0.00005 0.00002 5 2 C 1S 0.37213 0.00007 -0.25263 0.32992 -0.06617 6 1PX -0.05716 0.00003 -0.11401 0.16117 0.42454 7 1PY -0.08349 -0.00019 0.21223 0.19704 -0.15839 8 1PZ -0.00029 0.03474 0.00020 -0.00018 -0.00002 9 3 C 1S -0.37155 -0.00015 0.23129 0.18421 0.16424 10 1PX -0.12758 -0.00005 0.05780 -0.07062 0.08788 11 1PY 0.02141 0.00011 -0.12917 -0.26189 0.21692 12 1PZ 0.00001 -0.07284 -0.00003 -0.00002 0.00015 13 4 C 1S 0.09615 0.00006 -0.18530 -0.07195 0.09435 14 1PX 0.12407 0.00007 0.06058 0.03452 -0.21241 15 1PY -0.01836 -0.00008 0.11313 0.12357 -0.01659 16 1PZ -0.00014 0.47875 0.00008 0.00005 -0.00004 17 5 C 1S -0.09542 0.00000 -0.18533 0.07204 -0.09545 18 1PX -0.12426 -0.00014 0.06015 -0.03462 0.21264 19 1PY -0.01826 0.00006 -0.11292 0.12363 -0.01701 20 1PZ 0.00009 -0.47851 -0.00016 -0.00003 0.00001 21 6 C 1S 0.37182 -0.00003 0.23149 -0.18465 -0.16397 22 1PX 0.12717 0.00005 0.05763 0.07080 -0.08868 23 1PY 0.02311 0.00001 0.12865 -0.26207 0.21657 24 1PZ 0.00004 0.07283 0.00007 0.00002 -0.00007 25 7 H 1S 0.28755 0.00003 0.35700 0.26255 0.32377 26 8 H 1S -0.28843 -0.00016 0.35661 -0.26308 -0.32403 27 9 H 1S 0.29612 0.00018 -0.27093 -0.33201 0.07051 28 10 H 1S -0.02020 0.36364 0.16323 0.09399 -0.14854 29 11 H 1S 0.01953 -0.36347 0.16280 -0.09404 0.14938 30 12 H 1S -0.29770 0.00003 -0.27060 0.33255 -0.07051 31 13 H 1S 0.01944 0.36351 0.16297 -0.09396 0.14926 32 14 H 1S -0.02001 -0.36375 0.16310 0.09391 -0.14845 31 32 V V Eigenvalues -- 0.24631 0.25481 1 1 C 1S -0.18077 0.04756 2 1PX -0.07119 -0.10166 3 1PY -0.15220 -0.12249 4 1PZ 0.00000 0.00004 5 2 C 1S -0.18085 -0.04776 6 1PX -0.07040 0.10170 7 1PY 0.15195 -0.12220 8 1PZ 0.00014 -0.00001 9 3 C 1S -0.03001 0.03986 10 1PX 0.24795 -0.09546 11 1PY -0.04839 0.20454 12 1PZ -0.00001 0.00007 13 4 C 1S 0.36356 -0.47805 14 1PX -0.07254 0.07138 15 1PY -0.21255 -0.08355 16 1PZ -0.00002 -0.00003 17 5 C 1S 0.36296 0.47845 18 1PX -0.07198 -0.07126 19 1PY 0.21259 -0.08340 20 1PZ 0.00002 0.00003 21 6 C 1S -0.03069 -0.03997 22 1PX 0.24770 0.09555 23 1PY 0.04894 0.20478 24 1PZ -0.00003 -0.00006 25 7 H 1S 0.22204 0.08277 26 8 H 1S 0.22133 -0.08251 27 9 H 1S -0.01519 0.11535 28 10 H 1S -0.26748 0.28177 29 11 H 1S -0.26681 -0.28197 30 12 H 1S -0.01500 -0.11538 31 13 H 1S -0.26678 -0.28198 32 14 H 1S -0.26747 0.28177 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10205 2 1PX 0.06006 1.03650 3 1PY 0.03393 0.03570 0.99862 4 1PZ -0.00001 -0.00004 0.00004 1.03331 5 2 C 1S 0.29244 -0.00755 -0.49237 0.00020 1.10203 6 1PX -0.00813 0.10333 -0.00432 0.00001 0.06008 7 1PY 0.49238 0.00519 -0.64421 0.00020 -0.03387 8 1PZ -0.00006 -0.00002 0.00009 0.34278 0.00015 9 3 C 1S 0.00146 0.00718 0.00559 0.00000 0.29164 10 1PX -0.00091 0.01118 0.01961 -0.00002 0.42631 11 1PY -0.00810 -0.01072 0.01389 -0.00002 0.25067 12 1PZ -0.00003 0.00003 0.00008 -0.01193 0.00047 13 4 C 1S -0.02611 0.01824 0.00651 0.00002 0.00130 14 1PX -0.01929 0.00382 0.01845 0.00000 -0.01030 15 1PY -0.01486 0.02336 -0.01952 0.00007 -0.00560 16 1PZ 0.00001 0.00000 -0.00002 -0.00595 -0.00004 17 5 C 1S 0.00130 0.00548 0.00513 0.00000 -0.02610 18 1PX -0.01031 0.02389 -0.01484 0.00001 -0.01929 19 1PY 0.00560 0.01346 0.00881 -0.00001 0.01483 20 1PZ 0.00000 0.00001 -0.00004 -0.08997 0.00001 21 6 C 1S 0.29156 -0.42859 0.23734 -0.00017 0.00146 22 1PX 0.42659 -0.46004 0.33159 -0.00010 -0.00092 23 1PY -0.25011 0.31579 -0.08015 0.00026 0.00809 24 1PZ 0.00004 -0.00018 0.00032 0.92101 -0.00001 25 7 H 1S 0.56718 0.69531 0.40011 -0.00003 -0.01837 26 8 H 1S -0.01836 0.00245 0.02063 -0.00004 0.56712 27 9 H 1S 0.04310 -0.00020 -0.06522 0.00004 -0.01872 28 10 H 1S 0.00532 -0.00172 -0.00113 -0.00440 0.02734 29 11 H 1S 0.02731 -0.03264 0.02046 0.11133 0.00532 30 12 H 1S -0.01871 0.02045 -0.01054 0.00003 0.04309 31 13 H 1S 0.02729 -0.03258 0.02037 -0.11143 0.00533 32 14 H 1S 0.00533 -0.00173 -0.00115 0.00438 0.02723 6 7 8 9 10 6 1PX 1.03660 7 1PY -0.03566 0.99854 8 1PZ -0.00003 -0.00001 1.03326 9 3 C 1S -0.42833 -0.23788 -0.00025 1.10488 10 1PX -0.45914 -0.33204 -0.00035 0.00317 0.97522 11 1PY -0.31626 -0.08091 -0.00045 -0.06972 0.00757 12 1PZ -0.00027 -0.00031 0.92104 -0.00010 -0.00006 13 4 C 1S 0.00549 -0.00512 0.00000 0.25363 -0.37128 14 1PX 0.02389 0.01485 0.00003 0.46280 -0.50434 15 1PY -0.01346 0.00881 0.00002 -0.22371 0.30902 16 1PZ 0.00000 0.00003 -0.08990 -0.00009 0.00012 17 5 C 1S 0.01824 -0.00649 0.00003 0.00766 -0.00929 18 1PX 0.00386 -0.01841 0.00001 -0.01084 0.01549 19 1PY -0.02331 -0.01956 -0.00007 -0.00230 -0.00713 20 1PZ -0.00001 0.00001 -0.00597 -0.00001 -0.00001 21 6 C 1S 0.00719 -0.00559 0.00000 -0.03103 0.00747 22 1PX 0.01119 -0.01962 0.00001 0.00743 -0.03503 23 1PY 0.01072 0.01387 0.00001 0.02230 -0.00615 24 1PZ 0.00001 0.00000 -0.01189 0.00005 0.00009 25 7 H 1S 0.00246 -0.02064 -0.00001 0.04252 0.05714 26 8 H 1S 0.69585 -0.39923 -0.00025 -0.01933 -0.01732 27 9 H 1S 0.02044 0.01056 0.00003 0.56972 -0.00489 28 10 H 1S -0.03258 -0.02048 0.11127 0.00928 -0.01741 29 11 H 1S -0.00172 0.00114 -0.00437 0.02839 -0.03469 30 12 H 1S -0.00028 0.06520 0.00001 0.01207 -0.00275 31 13 H 1S -0.00173 0.00113 0.00437 0.02836 -0.03470 32 14 H 1S -0.03254 -0.02041 -0.11136 0.00929 -0.01739 11 12 13 14 15 11 1PY 1.04944 12 1PZ -0.00002 0.99651 13 4 C 1S 0.23064 0.00005 1.03054 14 1PX 0.34673 0.00009 -0.04415 1.07774 15 1PY -0.07318 -0.00012 -0.02599 0.03395 1.01966 16 1PZ -0.00011 0.18585 0.00001 0.00002 -0.00001 17 5 C 1S -0.00274 0.00000 0.22348 0.05060 0.46036 18 1PX 0.00604 0.00000 0.05107 0.10307 0.05236 19 1PY 0.01182 0.00002 -0.46032 -0.05157 -0.70712 20 1PZ -0.00002 0.03414 -0.00006 -0.00001 -0.00008 21 6 C 1S -0.02229 0.00004 0.00767 -0.01083 0.00230 22 1PX 0.00609 0.00001 -0.00930 0.01547 0.00712 23 1PY 0.01434 -0.00010 0.00273 -0.00604 0.01183 24 1PZ 0.00015 -0.32956 0.00000 -0.00002 -0.00003 25 7 H 1S 0.03153 0.00007 0.01157 0.00541 0.00611 26 8 H 1S -0.01398 -0.00011 0.03769 0.06398 -0.02977 27 9 H 1S -0.80073 -0.00025 -0.02323 -0.02422 0.01387 28 10 H 1S 0.00357 -0.04787 0.48566 -0.43568 -0.24900 29 11 H 1S 0.01922 -0.03624 0.00306 -0.00348 0.01410 30 12 H 1S 0.00675 -0.00003 0.03890 0.00838 0.07075 31 13 H 1S 0.01917 0.03630 0.00307 -0.00348 0.01411 32 14 H 1S 0.00355 0.04790 0.48567 -0.43545 -0.24911 16 17 18 19 20 16 1PZ 1.15047 17 5 C 1S 0.00003 1.03049 18 1PX -0.00001 -0.04418 1.07788 19 1PY -0.00006 0.02590 -0.03389 1.01964 20 1PZ 0.06705 0.00002 0.00003 0.00000 1.15048 21 6 C 1S 0.00000 0.25371 0.46261 0.22424 -0.00017 22 1PX -0.00001 -0.37105 -0.50347 -0.30946 0.00022 23 1PY 0.00001 -0.23113 -0.34725 -0.07387 0.00014 24 1PZ 0.03410 0.00009 0.00016 0.00014 0.18598 25 7 H 1S -0.00001 0.03767 0.06392 0.02982 -0.00002 26 8 H 1S 0.00000 0.01157 0.00541 -0.00610 -0.00001 27 9 H 1S 0.00001 0.03888 0.00845 -0.07071 -0.00001 28 10 H 1S -0.68140 0.00306 -0.00345 -0.01409 0.01245 29 11 H 1S 0.01244 0.48562 -0.43615 0.24864 -0.68123 30 12 H 1S 0.00001 -0.02322 -0.02417 -0.01388 0.00002 31 13 H 1S -0.01245 0.48563 -0.43560 0.24851 0.68161 32 14 H 1S 0.68149 0.00306 -0.00346 -0.01410 -0.01246 21 22 23 24 25 21 6 C 1S 1.10483 22 1PX 0.00314 0.97526 23 1PY 0.06971 -0.00765 1.04944 24 1PZ -0.00006 0.00000 -0.00002 0.99648 25 7 H 1S -0.01933 -0.01734 0.01395 0.00002 0.85941 26 8 H 1S 0.04252 0.05719 -0.03146 0.00006 -0.01424 27 9 H 1S 0.01207 -0.00275 -0.00675 -0.00002 -0.01296 28 10 H 1S 0.02837 -0.03464 -0.01924 -0.03619 0.00726 29 11 H 1S 0.00930 -0.01743 -0.00360 -0.04791 -0.00458 30 12 H 1S 0.56970 -0.00580 0.80074 -0.00014 -0.01381 31 13 H 1S 0.00931 -0.01742 -0.00358 0.04796 -0.00457 32 14 H 1S 0.02837 -0.03467 -0.01922 0.03626 0.00725 26 27 28 29 30 26 8 H 1S 0.85941 27 9 H 1S -0.01382 0.86381 28 10 H 1S -0.00460 -0.00491 0.85093 29 11 H 1S 0.00727 -0.00564 -0.03505 0.85090 30 12 H 1S -0.01295 0.01083 -0.00564 -0.00493 0.86383 31 13 H 1S 0.00725 -0.00563 0.04523 0.03118 -0.00489 32 14 H 1S -0.00455 -0.00489 0.03115 0.04521 -0.00564 31 32 31 13 H 1S 0.85088 32 14 H 1S -0.03506 0.85092 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10205 2 1PX 0.00000 1.03650 3 1PY 0.00000 0.00000 0.99862 4 1PZ 0.00000 0.00000 0.00000 1.03331 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10203 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.03660 7 1PY 0.00000 0.99854 8 1PZ 0.00000 0.00000 1.03326 9 3 C 1S 0.00000 0.00000 0.00000 1.10488 10 1PX 0.00000 0.00000 0.00000 0.00000 0.97522 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.04944 12 1PZ 0.00000 0.99651 13 4 C 1S 0.00000 0.00000 1.03054 14 1PX 0.00000 0.00000 0.00000 1.07774 15 1PY 0.00000 0.00000 0.00000 0.00000 1.01966 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.15047 17 5 C 1S 0.00000 1.03049 18 1PX 0.00000 0.00000 1.07788 19 1PY 0.00000 0.00000 0.00000 1.01964 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.15048 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10483 22 1PX 0.00000 0.97526 23 1PY 0.00000 0.00000 1.04944 24 1PZ 0.00000 0.00000 0.00000 0.99648 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.85941 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.85941 27 9 H 1S 0.00000 0.86381 28 10 H 1S 0.00000 0.00000 0.85093 29 11 H 1S 0.00000 0.00000 0.00000 0.85090 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86383 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 31 13 H 1S 0.85088 32 14 H 1S 0.00000 0.85092 Gross orbital populations: 1 1 1 C 1S 1.10205 2 1PX 1.03650 3 1PY 0.99862 4 1PZ 1.03331 5 2 C 1S 1.10203 6 1PX 1.03660 7 1PY 0.99854 8 1PZ 1.03326 9 3 C 1S 1.10488 10 1PX 0.97522 11 1PY 1.04944 12 1PZ 0.99651 13 4 C 1S 1.03054 14 1PX 1.07774 15 1PY 1.01966 16 1PZ 1.15047 17 5 C 1S 1.03049 18 1PX 1.07788 19 1PY 1.01964 20 1PZ 1.15048 21 6 C 1S 1.10483 22 1PX 0.97526 23 1PY 1.04944 24 1PZ 0.99648 25 7 H 1S 0.85941 26 8 H 1S 0.85941 27 9 H 1S 0.86381 28 10 H 1S 0.85093 29 11 H 1S 0.85090 30 12 H 1S 0.86383 31 13 H 1S 0.85088 32 14 H 1S 0.85092 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.170479 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.170444 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.126053 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.278414 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.278499 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.126019 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.859411 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859414 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.863814 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850929 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.850896 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863831 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.850880 0.000000 14 H 0.000000 0.850917 Mulliken charges: 1 1 C -0.170479 2 C -0.170444 3 C -0.126053 4 C -0.278414 5 C -0.278499 6 C -0.126019 7 H 0.140589 8 H 0.140586 9 H 0.136186 10 H 0.149071 11 H 0.149104 12 H 0.136169 13 H 0.149120 14 H 0.149083 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.029890 2 C -0.029858 3 C 0.010133 4 C 0.019740 5 C 0.019725 6 C 0.010150 APT charges: 1 1 C -0.170479 2 C -0.170444 3 C -0.126053 4 C -0.278414 5 C -0.278499 6 C -0.126019 7 H 0.140589 8 H 0.140586 9 H 0.136186 10 H 0.149071 11 H 0.149104 12 H 0.136169 13 H 0.149120 14 H 0.149083 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.029890 2 C -0.029858 3 C 0.010133 4 C 0.019740 5 C 0.019725 6 C 0.010150 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0044 Y= -0.0003 Z= -0.0003 Tot= 1.0044 N-N= 1.354720822870D+02 E-N=-2.307085285336D+02 KE=-1.989872513608D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.147208 -1.152049 2 O -0.980200 -0.982533 3 O -0.965922 -0.965250 4 O -0.797674 -0.782384 5 O -0.775920 -0.758684 6 O -0.643102 -0.626899 7 O -0.616711 -0.606402 8 O -0.576357 -0.608133 9 O -0.548166 -0.462977 10 O -0.507776 -0.493859 11 O -0.497843 -0.479475 12 O -0.464658 -0.472896 13 O -0.427888 -0.412776 14 O -0.421178 -0.401860 15 O -0.408957 -0.411969 16 O -0.301077 -0.331215 17 V 0.010442 -0.271236 18 V 0.080645 -0.225315 19 V 0.159019 -0.170330 20 V 0.161276 -0.179424 21 V 0.188776 -0.138631 22 V 0.194019 -0.159539 23 V 0.197920 -0.234238 24 V 0.203904 -0.182330 25 V 0.215889 -0.218169 26 V 0.218180 -0.239980 27 V 0.224865 -0.203014 28 V 0.230488 -0.229886 29 V 0.233848 -0.203659 30 V 0.241084 -0.166841 31 V 0.246306 -0.194988 32 V 0.254808 -0.203297 Total kinetic energy from orbitals=-1.989872513608D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 47.059 -0.001 42.114 0.011 0.004 13.189 Calling FoFJK, ICntrl= 100147 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 -0.075589661 0.027099105 -0.000053159 2 6 0.075550218 0.026970983 0.000124690 3 6 0.025887355 -0.130657095 0.000041559 4 6 0.086131451 0.051980200 0.000003935 5 6 -0.085967113 0.052218230 -0.000063607 6 6 -0.025974835 -0.131008948 0.000060859 7 1 0.003397061 0.005085106 0.000003601 8 1 -0.003385392 0.005102610 -0.000042932 9 1 -0.005406229 -0.000021656 -0.000002945 10 1 0.018356636 0.023325759 0.025066254 11 1 -0.018371503 0.023356363 0.025062838 12 1 0.005354213 -0.000035138 0.000015143 13 1 -0.018356601 0.023299885 -0.025125332 14 1 0.018374400 0.023284597 -0.025090904 ------------------------------------------------------------------- Cartesian Forces: Max 0.131008948 RMS 0.042222315 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.156245198 RMS 0.029457305 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00010 0.00498 0.00909 0.01716 0.02143 Eigenvalues --- 0.02708 0.02900 0.03426 0.03675 0.03867 Eigenvalues --- 0.03994 0.10202 0.10476 0.10786 0.10809 Eigenvalues --- 0.10924 0.10933 0.11086 0.12557 0.15552 Eigenvalues --- 0.16539 0.17508 0.25836 0.25865 0.27222 Eigenvalues --- 0.27599 0.29078 0.29160 0.30002 0.31145 Eigenvalues --- 0.47933 0.52478 0.56323 0.60842 0.66304 Eigenvalues --- 0.77298 RFO step: Lambda=-8.54100425D-02 EMin=-1.00775435D-04 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.806 Iteration 1 RMS(Cart)= 0.07967567 RMS(Int)= 0.00424080 Iteration 2 RMS(Cart)= 0.00433206 RMS(Int)= 0.00101896 Iteration 3 RMS(Cart)= 0.00001577 RMS(Int)= 0.00101889 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00101889 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.05926 0.00000 0.07432 0.07447 2.71094 R2 2.63584 -0.03433 0.00000 -0.07216 -0.07210 2.56375 R3 2.07796 -0.00610 0.00000 -0.01308 -0.01308 2.06488 R4 2.63562 -0.03423 0.00000 -0.07200 -0.07193 2.56369 R5 2.07805 -0.00611 0.00000 -0.01313 -0.01313 2.06492 R6 2.63697 0.10208 0.00000 0.11089 0.11081 2.74778 R7 2.07809 -0.00541 0.00000 -0.01224 -0.01224 2.06586 R8 2.63584 0.15625 0.00000 0.14427 0.14417 2.78001 R9 2.02201 0.03759 0.00000 0.04815 0.04815 2.07016 R10 2.02201 0.03759 0.00000 0.05345 0.05345 2.07545 R11 2.63643 0.10240 0.00000 0.11114 0.11105 2.74748 R12 2.02201 0.03761 0.00000 0.05345 0.05345 2.07546 R13 2.02201 0.03761 0.00000 0.04816 0.04816 2.07017 R14 2.07795 -0.00535 0.00000 -0.01213 -0.01213 2.06582 A1 2.09437 0.02000 0.00000 0.01124 0.00995 2.10432 A2 2.09435 -0.01042 0.00000 -0.02301 -0.02236 2.07198 A3 2.09447 -0.00959 0.00000 0.01177 0.01241 2.10688 A4 2.09455 0.02000 0.00000 0.01114 0.00986 2.10441 A5 2.09406 -0.01040 0.00000 -0.02287 -0.02223 2.07183 A6 2.09458 -0.00960 0.00000 0.01173 0.01236 2.10694 A7 2.09429 0.01116 0.00000 0.03305 0.03149 2.12578 A8 2.09462 -0.00560 0.00000 0.00542 0.00618 2.10079 A9 2.09427 -0.00556 0.00000 -0.03847 -0.03771 2.05656 A10 2.09429 -0.03111 0.00000 -0.04417 -0.04537 2.04892 A11 1.87080 0.00725 0.00000 0.02221 0.02416 1.89496 A12 1.87080 0.00726 0.00000 0.00066 -0.00010 1.87070 A13 1.87080 0.01331 0.00000 0.02060 0.02050 1.89130 A14 1.87080 0.01329 0.00000 0.01948 0.02028 1.89108 A15 1.87700 -0.00921 0.00000 -0.01849 -0.01885 1.85815 A16 2.09448 -0.03116 0.00000 -0.04427 -0.04547 2.04900 A17 1.87076 0.01331 0.00000 0.01952 0.02032 1.89108 A18 1.87076 0.01330 0.00000 0.02060 0.02050 1.89126 A19 1.87076 0.00728 0.00000 0.00071 -0.00005 1.87071 A20 1.87076 0.00727 0.00000 0.02223 0.02418 1.89494 A21 1.87697 -0.00921 0.00000 -0.01850 -0.01885 1.85811 A22 2.09440 0.01111 0.00000 0.03305 0.03149 2.12589 A23 2.09453 -0.00559 0.00000 0.00542 0.00617 2.10071 A24 2.09426 -0.00552 0.00000 -0.03847 -0.03771 2.05654 D1 0.00056 -0.00001 0.00000 -0.04166 -0.04402 -0.04346 D2 3.14078 0.00002 0.00000 -0.03865 -0.04015 3.10062 D3 -3.14112 0.00000 0.00000 -0.03882 -0.04032 3.10175 D4 -0.00091 0.00003 0.00000 -0.03581 -0.03645 -0.03736 D5 0.00026 0.00002 0.00000 -0.00453 -0.00546 -0.00520 D6 3.14140 0.00002 0.00000 0.00487 0.00556 -3.13623 D7 -3.14124 0.00001 0.00000 -0.00738 -0.00923 3.13271 D8 -0.00010 0.00001 0.00000 0.00203 0.00178 0.00168 D9 -0.00099 0.00001 0.00000 -0.00447 -0.00539 -0.00638 D10 3.14093 0.00001 0.00000 0.00485 0.00553 -3.13672 D11 -3.14120 -0.00001 0.00000 -0.00745 -0.00931 3.13268 D12 0.00072 -0.00002 0.00000 0.00186 0.00161 0.00233 D13 0.00060 -0.00002 0.00000 0.09679 0.09837 0.09896 D14 2.13677 0.00177 0.00000 0.11214 0.11352 2.25028 D15 -2.13558 -0.00179 0.00000 0.10194 0.10347 -2.03211 D16 -3.14132 -0.00001 0.00000 0.08749 0.08772 -3.05360 D17 -1.00515 0.00178 0.00000 0.10284 0.10287 -0.90228 D18 1.00569 -0.00178 0.00000 0.09264 0.09282 1.09851 D19 0.00023 -0.00001 0.00000 -0.14302 -0.14054 -0.14032 D20 2.13644 -0.00116 0.00000 -0.15731 -0.15614 1.98030 D21 -2.13598 0.00117 0.00000 -0.15911 -0.15751 -2.29349 D22 -2.13594 0.00116 0.00000 -0.15916 -0.15755 -2.29350 D23 0.00027 0.00000 0.00000 -0.17344 -0.17315 -0.17288 D24 2.01103 0.00234 0.00000 -0.17525 -0.17452 1.83651 D25 2.13640 -0.00118 0.00000 -0.15734 -0.15618 1.98022 D26 -2.01057 -0.00234 0.00000 -0.17163 -0.17178 -2.18235 D27 0.00019 0.00000 0.00000 -0.17343 -0.17314 -0.17295 D28 -0.00066 0.00002 0.00000 0.09691 0.09848 0.09782 D29 3.14138 0.00001 0.00000 0.08750 0.08772 -3.05408 D30 -2.13687 -0.00177 0.00000 0.10203 0.10356 -2.03331 D31 1.00517 -0.00177 0.00000 0.09262 0.09280 1.09797 D32 2.13556 0.00178 0.00000 0.11221 0.11358 2.24913 D33 -1.00559 0.00177 0.00000 0.10279 0.10282 -0.90277 Item Value Threshold Converged? Maximum Force 0.156245 0.000450 NO RMS Force 0.029457 0.000300 NO Maximum Displacement 0.220701 0.001800 NO RMS Displacement 0.080362 0.001200 NO Predicted change in Energy=-4.478616D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.883868 0.369523 -0.026753 2 6 0 0.549700 0.369517 0.026838 3 6 0 1.240237 1.537273 0.026887 4 6 0 0.567794 2.825040 -0.034556 5 6 0 -0.901835 2.825078 0.031627 6 6 0 -1.574280 1.537385 -0.027535 7 1 0 -1.407869 -0.588624 -0.063411 8 1 0 1.073496 -0.588701 0.065176 9 1 0 2.332830 1.533225 0.063225 10 1 0 0.949725 3.457069 0.774608 11 1 0 -1.205662 3.306959 0.970622 12 1 0 -2.666869 1.533341 -0.063399 13 1 0 -1.283741 3.455683 -0.778666 14 1 0 0.871611 3.305209 -0.974427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434569 0.000000 3 C 2.424528 1.356648 0.000000 4 C 2.852533 2.456358 1.454063 0.000000 5 C 2.456315 2.852501 2.499388 1.471119 0.000000 6 C 1.356676 2.424492 2.815043 2.499317 1.453904 7 H 1.092689 2.181343 3.397066 3.944260 3.452313 8 H 2.181265 1.092709 2.132846 3.452435 3.944230 9 H 3.421906 2.129576 1.093204 2.189452 3.483237 10 H 3.679290 3.201899 2.080649 1.095480 2.092775 11 H 3.118788 3.549731 3.163044 2.094702 1.098286 12 H 2.129532 3.421833 3.908151 3.483154 2.189283 13 H 3.201508 3.678963 3.271036 2.092748 1.095486 14 H 3.549371 3.118404 2.064973 1.098283 2.094703 6 7 8 9 10 6 C 0.000000 7 H 2.132813 0.000000 8 H 3.396992 2.484695 0.000000 9 H 3.908166 4.302454 2.467488 0.000000 10 H 3.270966 4.756906 4.109363 2.473908 0.000000 11 H 2.064846 4.035552 4.603321 4.060841 2.169481 12 H 1.093185 2.467349 4.302315 5.001302 4.181236 13 H 2.080500 4.108944 4.756646 4.181412 2.720483 14 H 3.162939 4.603033 4.035352 2.520280 1.757352 11 12 13 14 11 H 0.000000 12 H 2.519930 0.000000 13 H 1.757334 2.473874 0.000000 14 H 2.845748 4.060828 2.169448 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.271125 0.717388 0.019072 2 6 0 1.271519 -0.716682 -0.018744 3 6 0 0.103933 -1.407474 -0.011953 4 6 0 -1.184039 -0.734721 0.041251 5 6 0 -1.184395 0.734091 -0.041097 6 6 0 0.103094 1.407472 0.011499 7 1 0 2.229120 1.242004 0.050584 8 1 0 2.229891 -1.240625 -0.050694 9 1 0 0.108273 -2.500399 -0.036265 10 1 0 -1.815446 -1.125691 -0.764071 11 1 0 -1.665739 1.027446 -0.983691 12 1 0 0.106846 2.500390 0.035342 13 1 0 -1.815622 1.124729 0.764535 14 1 0 -1.664746 -1.028300 0.984097 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2422183 5.1514157 2.6862945 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 133.9647182089 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\dialkenecyclohexaneoptimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002547 0.000006 0.000148 Ang= 0.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.413403191020E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 1.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.027216548 0.005716476 -0.000431444 2 6 0.027206735 0.005672427 0.000497870 3 6 0.009820631 -0.046710454 0.002578150 4 6 0.035541018 0.021001744 -0.004591936 5 6 -0.035479679 0.021113802 0.004584492 6 6 -0.009862056 -0.046843600 -0.002586246 7 1 0.002402596 0.001171743 0.000050472 8 1 -0.002394385 0.001181942 -0.000078005 9 1 -0.001886254 0.001769217 -0.000023188 10 1 0.007701497 0.009124798 0.007411094 11 1 -0.006726353 0.007971782 0.009382536 12 1 0.001865831 0.001765860 0.000030281 13 1 -0.007702635 0.009118651 -0.007432634 14 1 0.006729603 0.007945612 -0.009391440 ------------------------------------------------------------------- Cartesian Forces: Max 0.046843600 RMS 0.015733380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060921006 RMS 0.011067195 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.65D-02 DEPred=-4.48D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 6.72D-01 DXNew= 5.0454D-01 2.0161D+00 Trust test= 1.04D+00 RLast= 6.72D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00010 0.00497 0.00909 0.01716 0.02143 Eigenvalues --- 0.02707 0.02900 0.03425 0.03676 0.03866 Eigenvalues --- 0.03987 0.10196 0.10493 0.10782 0.10803 Eigenvalues --- 0.10921 0.10931 0.11080 0.12551 0.15551 Eigenvalues --- 0.16558 0.17443 0.25830 0.25860 0.27196 Eigenvalues --- 0.27599 0.29077 0.29160 0.30135 0.31141 Eigenvalues --- 0.49196 0.52440 0.55549 0.60828 0.66180 Eigenvalues --- 0.67993 RFO step: Lambda=-8.37965702D-03 EMin=-1.00488417D-04 Quartic linear search produced a step of 0.72274. Iteration 1 RMS(Cart)= 0.11239209 RMS(Int)= 0.06899534 Iteration 2 RMS(Cart)= 0.06164893 RMS(Int)= 0.00488953 Iteration 3 RMS(Cart)= 0.00270980 RMS(Int)= 0.00421156 Iteration 4 RMS(Cart)= 0.00000264 RMS(Int)= 0.00421155 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00421155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71094 0.02193 0.05382 -0.00340 0.05452 2.76547 R2 2.56375 -0.00739 -0.05211 0.01910 -0.03101 2.53274 R3 2.06488 -0.00218 -0.00945 -0.00040 -0.00985 2.05503 R4 2.56369 -0.00737 -0.05199 0.01905 -0.03093 2.53276 R5 2.06492 -0.00219 -0.00949 -0.00041 -0.00990 2.05502 R6 2.74778 0.03883 0.08008 -0.01034 0.06778 2.81556 R7 2.06586 -0.00189 -0.00884 0.00136 -0.00749 2.05837 R8 2.78001 0.06092 0.10420 -0.01211 0.08847 2.86848 R9 2.07016 0.01342 0.03480 -0.01143 0.02337 2.09353 R10 2.07545 0.01337 0.03863 -0.00502 0.03360 2.10906 R11 2.74748 0.03896 0.08026 -0.01034 0.06795 2.81543 R12 2.07546 0.01338 0.03863 -0.00504 0.03359 2.10905 R13 2.07017 0.01343 0.03481 -0.01144 0.02337 2.09353 R14 2.06582 -0.00187 -0.00877 0.00135 -0.00742 2.05840 A1 2.10432 0.00636 0.00719 -0.00673 -0.00386 2.10046 A2 2.07198 -0.00477 -0.01616 -0.01321 -0.02720 2.04478 A3 2.10688 -0.00159 0.00897 0.01993 0.03101 2.13789 A4 2.10441 0.00636 0.00713 -0.00677 -0.00395 2.10045 A5 2.07183 -0.00476 -0.01606 -0.01315 -0.02705 2.04479 A6 2.10694 -0.00160 0.00894 0.01990 0.03095 2.13789 A7 2.12578 0.00477 0.02276 -0.00157 0.01052 2.13630 A8 2.10079 -0.00057 0.00446 0.02282 0.03240 2.13319 A9 2.05656 -0.00421 -0.02726 -0.02142 -0.04353 2.01303 A10 2.04892 -0.01117 -0.03279 -0.00554 -0.05194 1.99698 A11 1.89496 0.00275 0.01746 0.01836 0.04401 1.93897 A12 1.87070 0.00256 -0.00007 -0.01083 -0.00979 1.86091 A13 1.89130 0.00499 0.01481 0.00261 0.02086 1.91216 A14 1.89108 0.00508 0.01466 0.00483 0.02355 1.91463 A15 1.85815 -0.00386 -0.01362 -0.01047 -0.02594 1.83222 A16 2.04900 -0.01119 -0.03287 -0.00558 -0.05205 1.99695 A17 1.89108 0.00508 0.01468 0.00484 0.02359 1.91466 A18 1.89126 0.00499 0.01481 0.00262 0.02088 1.91214 A19 1.87071 0.00257 -0.00003 -0.01083 -0.00975 1.86097 A20 1.89494 0.00276 0.01747 0.01836 0.04402 1.93896 A21 1.85811 -0.00386 -0.01363 -0.01045 -0.02592 1.83219 A22 2.12589 0.00474 0.02276 -0.00156 0.01052 2.13640 A23 2.10071 -0.00056 0.00446 0.02283 0.03241 2.13312 A24 2.05654 -0.00419 -0.02726 -0.02144 -0.04354 2.01301 D1 -0.04346 -0.00074 -0.03182 -0.07320 -0.10931 -0.15277 D2 3.10062 -0.00052 -0.02902 -0.06904 -0.10099 2.99963 D3 3.10175 -0.00054 -0.02914 -0.06964 -0.10171 3.00004 D4 -0.03736 -0.00031 -0.02634 -0.06548 -0.09339 -0.13075 D5 -0.00520 -0.00038 -0.00394 -0.01121 -0.01735 -0.02255 D6 -3.13623 0.00009 0.00402 0.00752 0.01289 -3.12333 D7 3.13271 -0.00059 -0.00667 -0.01491 -0.02550 3.10721 D8 0.00168 -0.00013 0.00129 0.00382 0.00475 0.00643 D9 -0.00638 -0.00037 -0.00389 -0.01067 -0.01674 -0.02312 D10 -3.13672 0.00008 0.00400 0.00766 0.01303 -3.12369 D11 3.13268 -0.00060 -0.00673 -0.01496 -0.02560 3.10708 D12 0.00233 -0.00015 0.00117 0.00337 0.00418 0.00651 D13 0.09896 0.00056 0.07109 0.16944 0.24275 0.34171 D14 2.25028 0.00132 0.08204 0.18427 0.26777 2.51805 D15 -2.03211 -0.00050 0.07478 0.17561 0.25394 -1.77817 D16 -3.05360 0.00014 0.06340 0.15182 0.21533 -2.83828 D17 -0.90228 0.00090 0.07435 0.16666 0.24034 -0.66194 D18 1.09851 -0.00093 0.06709 0.15799 0.22652 1.32503 D19 -0.14032 0.00023 -0.10158 -0.24163 -0.33602 -0.47633 D20 1.98030 -0.00013 -0.11285 -0.25605 -0.36647 1.61382 D21 -2.29349 0.00059 -0.11384 -0.26444 -0.37325 -2.66675 D22 -2.29350 0.00058 -0.11387 -0.26446 -0.37330 -2.66680 D23 -0.17288 0.00022 -0.12514 -0.27888 -0.40376 -0.57664 D24 1.83651 0.00094 -0.12613 -0.28727 -0.41054 1.42597 D25 1.98022 -0.00014 -0.11287 -0.25603 -0.36648 1.61375 D26 -2.18235 -0.00050 -0.12415 -0.27045 -0.39693 -2.57928 D27 -0.17295 0.00022 -0.12514 -0.27884 -0.40371 -0.57667 D28 0.09782 0.00058 0.07117 0.16996 0.24334 0.34116 D29 -3.05408 0.00014 0.06340 0.15194 0.21545 -2.83863 D30 -2.03331 -0.00049 0.07484 0.17615 0.25453 -1.77878 D31 1.09797 -0.00093 0.06707 0.15813 0.22664 1.32462 D32 2.24913 0.00133 0.08209 0.18478 0.26831 2.51744 D33 -0.90277 0.00090 0.07431 0.16677 0.24042 -0.66235 Item Value Threshold Converged? Maximum Force 0.060921 0.000450 NO RMS Force 0.011067 0.000300 NO Maximum Displacement 0.529239 0.001800 NO RMS Displacement 0.164731 0.001200 NO Predicted change in Energy=-8.345860D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.892290 0.366792 -0.097112 2 6 0 0.558131 0.366842 0.097515 3 6 0 1.241057 1.520082 0.099487 4 6 0 0.582501 2.838289 -0.120809 5 6 0 -0.916549 2.838533 0.117870 6 6 0 -1.575131 1.520063 -0.100302 7 1 0 -1.375898 -0.598792 -0.225066 8 1 0 1.041619 -0.598609 0.226886 9 1 0 2.322469 1.554472 0.225235 10 1 0 1.056158 3.628422 0.494547 11 1 0 -1.129392 3.130972 1.173698 12 1 0 -2.656598 1.554291 -0.225767 13 1 0 -1.390135 3.627681 -0.498810 14 1 0 0.795327 3.128939 -1.177137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463421 0.000000 3 C 2.433084 1.340281 0.000000 4 C 2.878171 2.481191 1.489932 0.000000 5 C 2.481191 2.878255 2.528620 1.517933 0.000000 6 C 1.340267 2.433076 2.823266 2.528540 1.489863 7 H 1.087475 2.185630 3.382811 3.957237 3.484797 8 H 2.185629 1.087471 2.131866 3.484816 3.957303 9 H 3.442261 2.130648 1.089241 2.189845 3.485911 10 H 3.845092 3.323186 2.152988 1.107846 2.158097 11 H 3.051535 3.412670 3.060706 2.166100 1.116063 12 H 2.130607 3.442242 3.911352 3.485890 2.189779 13 H 3.323042 3.845051 3.423902 2.158082 1.107850 14 H 3.412325 3.051259 2.101634 1.116065 2.166079 6 7 8 9 10 6 C 0.000000 7 H 2.131856 0.000000 8 H 3.382780 2.459400 0.000000 9 H 3.911322 4.303165 2.505261 0.000000 10 H 3.423843 4.929713 4.235521 2.444860 0.000000 11 H 2.101615 3.991045 4.418089 3.911557 2.342078 12 H 1.089258 2.505187 4.303101 4.999450 4.313400 13 H 2.152925 4.235353 4.929664 4.313452 2.640285 14 H 3.060576 4.417764 3.990809 2.603413 1.764098 11 12 13 14 11 H 0.000000 12 H 2.603226 0.000000 13 H 1.764084 2.444878 0.000000 14 H 3.038252 3.911573 2.342032 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.272130 0.729110 0.068948 2 6 0 1.272917 -0.727813 -0.068805 3 6 0 0.120009 -1.410882 -0.044860 4 6 0 -1.198671 -0.744886 0.148603 5 6 0 -1.199470 0.743682 -0.148521 6 6 0 0.118527 1.410965 0.044636 7 1 0 2.237390 1.217844 0.178556 8 1 0 2.238693 -1.215498 -0.178502 9 1 0 0.086230 -2.496401 -0.128242 10 1 0 -1.988139 -1.242649 -0.448301 11 1 0 -1.491263 0.914920 -1.212067 12 1 0 0.083689 2.496494 0.127685 13 1 0 -1.989283 1.240621 0.448622 14 1 0 -1.489967 -0.916385 1.212246 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1408364 5.0355275 2.6548913 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 133.1662282708 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\dialkenecyclohexaneoptimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.006284 0.000007 -0.000119 Ang= 0.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.317749013008E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000507710 -0.003087103 0.001173951 2 6 -0.000496852 -0.003068484 -0.001149098 3 6 0.006888637 -0.004284762 0.002822215 4 6 0.009940503 0.006843675 -0.006918414 5 6 -0.009914070 0.006883152 0.006918815 6 6 -0.006929160 -0.004311272 -0.002842767 7 1 0.000182640 0.000150348 -0.000335506 8 1 -0.000181179 0.000149293 0.000329390 9 1 -0.000293397 -0.000467296 0.000462432 10 1 0.001096274 -0.000287848 0.001070324 11 1 0.000418227 0.001118183 0.000455118 12 1 0.000294118 -0.000467773 -0.000461970 13 1 -0.001097118 -0.000287223 -0.001070193 14 1 -0.000416334 0.001117111 -0.000454298 ------------------------------------------------------------------- Cartesian Forces: Max 0.009940503 RMS 0.003674719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014627279 RMS 0.002485984 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -9.57D-03 DEPred=-8.35D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.45D+00 DXNew= 8.4853D-01 4.3534D+00 Trust test= 1.15D+00 RLast= 1.45D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00011 0.00497 0.00908 0.01712 0.02140 Eigenvalues --- 0.02695 0.02898 0.03421 0.03694 0.03861 Eigenvalues --- 0.03921 0.10109 0.10597 0.10764 0.10783 Eigenvalues --- 0.10905 0.10927 0.11105 0.12527 0.15533 Eigenvalues --- 0.16362 0.16886 0.25785 0.25797 0.26968 Eigenvalues --- 0.27597 0.29073 0.29160 0.30432 0.31105 Eigenvalues --- 0.44500 0.50711 0.52105 0.60698 0.61373 Eigenvalues --- 0.66030 RFO step: Lambda=-7.61619779D-04 EMin=-1.09354230D-04 Quartic linear search produced a step of 0.17864. Iteration 1 RMS(Cart)= 0.07959531 RMS(Int)= 0.00880357 Iteration 2 RMS(Cart)= 0.00718454 RMS(Int)= 0.00124002 Iteration 3 RMS(Cart)= 0.00005863 RMS(Int)= 0.00123859 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00123859 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76547 0.00227 0.00974 -0.00867 0.00220 2.76766 R2 2.53274 0.00406 -0.00554 0.00686 0.00191 2.53465 R3 2.05503 -0.00018 -0.00176 0.00005 -0.00171 2.05332 R4 2.53276 0.00404 -0.00553 0.00680 0.00186 2.53463 R5 2.05502 -0.00017 -0.00177 0.00007 -0.00170 2.05332 R6 2.81556 0.00877 0.01211 0.01356 0.02518 2.84074 R7 2.05837 -0.00025 -0.00134 -0.00340 -0.00474 2.05363 R8 2.86848 0.01463 0.01580 0.02607 0.04075 2.90923 R9 2.09353 0.00086 0.00417 0.00377 0.00794 2.10147 R10 2.10906 0.00064 0.00600 -0.01193 -0.00593 2.10313 R11 2.81543 0.00882 0.01214 0.01362 0.02526 2.84070 R12 2.10905 0.00064 0.00600 -0.01192 -0.00592 2.10313 R13 2.09353 0.00086 0.00417 0.00377 0.00794 2.10148 R14 2.05840 -0.00025 -0.00133 -0.00343 -0.00476 2.05364 A1 2.10046 0.00189 -0.00069 0.01103 0.00898 2.10944 A2 2.04478 -0.00101 -0.00486 -0.00242 -0.00667 2.03811 A3 2.13789 -0.00088 0.00554 -0.00843 -0.00227 2.13561 A4 2.10045 0.00190 -0.00071 0.01105 0.00898 2.10944 A5 2.04479 -0.00101 -0.00483 -0.00244 -0.00666 2.03812 A6 2.13789 -0.00089 0.00553 -0.00843 -0.00228 2.13561 A7 2.13630 -0.00051 0.00188 0.00865 0.00747 2.14376 A8 2.13319 -0.00027 0.00579 -0.01038 -0.00323 2.12996 A9 2.01303 0.00077 -0.00778 0.00276 -0.00366 2.00938 A10 1.99698 -0.00160 -0.00928 0.02385 0.00935 2.00633 A11 1.93897 -0.00026 0.00786 -0.04814 -0.03839 1.90058 A12 1.86091 0.00116 -0.00175 0.03167 0.03128 1.89219 A13 1.91216 0.00084 0.00373 -0.01247 -0.00735 1.90481 A14 1.91463 0.00017 0.00421 -0.01007 -0.00510 1.90953 A15 1.83222 -0.00018 -0.00463 0.01616 0.01119 1.84341 A16 1.99695 -0.00160 -0.00930 0.02390 0.00939 2.00634 A17 1.91466 0.00017 0.00421 -0.01009 -0.00512 1.90955 A18 1.91214 0.00084 0.00373 -0.01249 -0.00736 1.90478 A19 1.86097 0.00116 -0.00174 0.03161 0.03123 1.89219 A20 1.93896 -0.00026 0.00786 -0.04812 -0.03837 1.90058 A21 1.83219 -0.00018 -0.00463 0.01617 0.01120 1.84340 A22 2.13640 -0.00053 0.00188 0.00854 0.00735 2.14376 A23 2.13312 -0.00026 0.00579 -0.01031 -0.00316 2.12995 A24 2.01301 0.00078 -0.00778 0.00280 -0.00362 2.00939 D1 -0.15277 -0.00046 -0.01953 0.06510 0.04557 -0.10720 D2 2.99963 -0.00049 -0.01804 0.04696 0.02887 3.02850 D3 3.00004 -0.00049 -0.01817 0.04666 0.02846 3.02850 D4 -0.13075 -0.00053 -0.01668 0.02852 0.01176 -0.11899 D5 -0.02255 -0.00035 -0.00310 0.00985 0.00660 -0.01595 D6 -3.12333 -0.00006 0.00230 -0.02199 -0.01971 3.14014 D7 3.10721 -0.00031 -0.00456 0.02934 0.02467 3.13188 D8 0.00643 -0.00002 0.00085 -0.00249 -0.00164 0.00479 D9 -0.02312 -0.00034 -0.00299 0.01036 0.00723 -0.01589 D10 -3.12369 -0.00005 0.00233 -0.02164 -0.01933 3.14016 D11 3.10708 -0.00031 -0.00457 0.02954 0.02485 3.13193 D12 0.00651 -0.00002 0.00075 -0.00245 -0.00170 0.00480 D13 0.34171 0.00067 0.04337 -0.14792 -0.10461 0.23710 D14 2.51805 0.00033 0.04783 -0.18550 -0.13797 2.38008 D15 -1.77817 0.00063 0.04536 -0.17279 -0.12741 -1.90558 D16 -2.83828 0.00038 0.03847 -0.11827 -0.07976 -2.91803 D17 -0.66194 0.00004 0.04294 -0.15586 -0.11312 -0.77506 D18 1.32503 0.00034 0.04047 -0.14315 -0.10256 1.22247 D19 -0.47633 -0.00057 -0.06003 0.20617 0.14669 -0.32965 D20 1.61382 -0.00003 -0.06547 0.25559 0.18991 1.80373 D21 -2.66675 0.00032 -0.06668 0.26240 0.19640 -2.47035 D22 -2.66680 0.00032 -0.06669 0.26246 0.19645 -2.47035 D23 -0.57664 0.00086 -0.07213 0.31188 0.23967 -0.33697 D24 1.42597 0.00121 -0.07334 0.31869 0.24617 1.67214 D25 1.61375 -0.00003 -0.06547 0.25564 0.18996 1.80371 D26 -2.57928 0.00051 -0.07091 0.30506 0.23319 -2.34609 D27 -0.57667 0.00086 -0.07212 0.31187 0.23968 -0.33699 D28 0.34116 0.00067 0.04347 -0.14741 -0.10400 0.23716 D29 -2.83863 0.00038 0.03849 -0.11791 -0.07938 -2.91801 D30 -1.77878 0.00064 0.04547 -0.17226 -0.12678 -1.90555 D31 1.32462 0.00034 0.04049 -0.14276 -0.10215 1.22246 D32 2.51744 0.00033 0.04793 -0.18495 -0.13733 2.38011 D33 -0.66235 0.00004 0.04295 -0.15545 -0.11271 -0.77506 Item Value Threshold Converged? Maximum Force 0.014627 0.000450 NO RMS Force 0.002486 0.000300 NO Maximum Displacement 0.275830 0.001800 NO RMS Displacement 0.082830 0.001200 NO Predicted change in Energy=-8.098984D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.896756 0.356027 -0.061763 2 6 0 0.562552 0.356062 0.062447 3 6 0 1.253380 1.505729 0.058488 4 6 0 0.597521 2.850089 -0.090903 5 6 0 -0.931551 2.850264 0.087952 6 6 0 -1.587502 1.505761 -0.059510 7 1 0 -1.379631 -0.612380 -0.160033 8 1 0 1.045361 -0.612232 0.162150 9 1 0 2.335962 1.528096 0.150736 10 1 0 1.050211 3.554900 0.640509 11 1 0 -1.186440 3.257590 1.091809 12 1 0 -2.670085 1.528063 -0.151811 13 1 0 -1.384169 3.554065 -0.644484 14 1 0 0.852418 3.255943 -1.095352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464584 0.000000 3 C 2.441180 1.341266 0.000000 4 C 2.907586 2.498982 1.503254 0.000000 5 C 2.498969 2.907583 2.565651 1.539496 0.000000 6 C 1.341277 2.441191 2.843332 2.565644 1.503232 7 H 1.086572 2.181617 3.386280 3.987807 3.500311 8 H 2.181624 1.086572 2.130676 3.500324 3.987803 9 H 3.445195 2.127544 1.086735 2.197324 3.525438 10 H 3.810073 3.287025 2.139890 1.112048 2.174675 11 H 3.135875 3.540822 3.176395 2.178848 1.112928 12 H 2.127551 3.445205 3.929161 3.525438 2.197318 13 H 3.287032 3.810078 3.412699 2.174656 1.112053 14 H 3.540823 3.135894 2.134330 1.112927 2.178837 6 7 8 9 10 6 C 0.000000 7 H 2.130689 0.000000 8 H 3.386296 2.446301 0.000000 9 H 3.929157 4.299285 2.499357 0.000000 10 H 3.412702 4.889911 4.194502 2.449688 0.000000 11 H 2.134313 4.071989 4.562973 4.035354 2.301015 12 H 1.086739 2.499367 4.299300 5.015182 4.310040 13 H 2.139880 4.194517 4.889919 4.310023 2.752710 14 H 3.176369 4.562980 4.072017 2.595977 1.772488 11 12 13 14 11 H 0.000000 12 H 2.595970 0.000000 13 H 1.772486 2.449692 0.000000 14 H 2.990086 4.035327 2.300974 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.280205 0.730953 0.045919 2 6 0 1.280326 -0.730749 -0.045926 3 6 0 0.130687 -1.421390 -0.027500 4 6 0 -1.213811 -0.762463 0.106341 5 6 0 -1.213923 0.762270 -0.106353 6 6 0 0.130443 1.421410 0.027521 7 1 0 2.248518 1.215946 0.134172 8 1 0 2.248715 -1.215590 -0.134198 9 1 0 0.108437 -2.505751 -0.095753 10 1 0 -1.918066 -1.231292 -0.615376 11 1 0 -1.620526 0.994828 -1.115907 12 1 0 0.108025 2.505771 0.095795 13 1 0 -1.918279 1.230964 0.615361 14 1 0 -1.620388 -0.995065 1.115894 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0735132 4.9725210 2.6062639 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.6720555999 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\dialkenecyclohexaneoptimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003521 0.000008 0.000218 Ang= -0.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.314062370145E-01 A.U. after 12 cycles NFock= 11 Conv=0.78D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001516964 0.000442361 -0.000323213 2 6 -0.001523481 0.000434901 0.000322380 3 6 -0.001510221 0.001650468 -0.000131030 4 6 0.002432799 -0.000481209 0.000602495 5 6 -0.002428557 -0.000467355 -0.000603337 6 6 0.001511430 0.001627657 0.000129955 7 1 -0.000404385 -0.000347182 0.000098729 8 1 0.000403414 -0.000348198 -0.000099011 9 1 0.000581873 0.000178006 -0.000202266 10 1 -0.000646491 -0.000408774 -0.001093618 11 1 -0.000067754 -0.001026072 -0.000694527 12 1 -0.000579801 0.000178236 0.000201931 13 1 0.000645144 -0.000407621 0.001095163 14 1 0.000069066 -0.001025216 0.000696349 ------------------------------------------------------------------- Cartesian Forces: Max 0.002432799 RMS 0.000928800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002169455 RMS 0.000519735 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -3.69D-04 DEPred=-8.10D-04 R= 4.55D-01 Trust test= 4.55D-01 RLast= 7.53D-01 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00023 0.00497 0.00910 0.01751 0.02141 Eigenvalues --- 0.02728 0.02898 0.03424 0.03620 0.03863 Eigenvalues --- 0.03910 0.10138 0.10574 0.10723 0.10771 Eigenvalues --- 0.10914 0.10929 0.11135 0.12534 0.15544 Eigenvalues --- 0.16617 0.17229 0.25812 0.25950 0.26468 Eigenvalues --- 0.27598 0.28915 0.29082 0.29160 0.31127 Eigenvalues --- 0.38930 0.49666 0.52294 0.59545 0.60770 Eigenvalues --- 0.67116 RFO step: Lambda=-7.46347169D-04 EMin=-2.31279592D-04 Quartic linear search produced a step of -0.32117. Iteration 1 RMS(Cart)= 0.11121016 RMS(Int)= 0.04475536 Iteration 2 RMS(Cart)= 0.04050160 RMS(Int)= 0.00281040 Iteration 3 RMS(Cart)= 0.00118285 RMS(Int)= 0.00257231 Iteration 4 RMS(Cart)= 0.00000065 RMS(Int)= 0.00257231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76766 -0.00103 -0.00071 0.00504 0.00664 2.77430 R2 2.53465 -0.00005 -0.00061 0.00802 0.00869 2.54333 R3 2.05332 0.00048 0.00055 0.00070 0.00124 2.05457 R4 2.53463 -0.00003 -0.00060 0.00802 0.00870 2.54332 R5 2.05332 0.00048 0.00055 0.00070 0.00125 2.05457 R6 2.84074 -0.00217 -0.00809 0.01513 0.00611 2.84685 R7 2.05363 0.00057 0.00152 -0.00200 -0.00048 2.05315 R8 2.90923 0.00084 -0.01309 0.03123 0.01557 2.92479 R9 2.10147 -0.00124 -0.00255 -0.00571 -0.00827 2.09320 R10 2.10313 -0.00099 0.00190 -0.00215 -0.00024 2.10288 R11 2.84070 -0.00216 -0.00811 0.01523 0.00618 2.84687 R12 2.10313 -0.00099 0.00190 -0.00214 -0.00024 2.10289 R13 2.10148 -0.00124 -0.00255 -0.00573 -0.00828 2.09320 R14 2.05364 0.00056 0.00153 -0.00203 -0.00050 2.05314 A1 2.10944 -0.00004 -0.00289 0.00078 -0.00477 2.10467 A2 2.03811 0.00022 0.00214 0.00137 0.00486 2.04297 A3 2.13561 -0.00019 0.00073 -0.00215 -0.00007 2.13554 A4 2.10944 -0.00003 -0.00289 0.00080 -0.00475 2.10469 A5 2.03812 0.00022 0.00214 0.00134 0.00482 2.04294 A6 2.13561 -0.00019 0.00073 -0.00213 -0.00006 2.13555 A7 2.14376 0.00007 -0.00240 -0.01323 -0.02153 2.12223 A8 2.12996 0.00015 0.00104 0.00533 0.00927 2.13924 A9 2.00938 -0.00022 0.00117 0.00769 0.01171 2.02109 A10 2.00633 -0.00003 -0.00300 -0.02372 -0.03708 1.96925 A11 1.90058 0.00017 0.01233 0.01363 0.02939 1.92997 A12 1.89219 -0.00035 -0.01005 -0.00046 -0.00757 1.88463 A13 1.90481 -0.00005 0.00236 0.00040 0.00676 1.91157 A14 1.90953 0.00025 0.00164 0.00361 0.00708 1.91661 A15 1.84341 0.00000 -0.00359 0.00931 0.00429 1.84770 A16 2.00634 -0.00003 -0.00302 -0.02374 -0.03712 1.96923 A17 1.90955 0.00025 0.00164 0.00359 0.00706 1.91661 A18 1.90478 -0.00004 0.00236 0.00044 0.00681 1.91159 A19 1.89219 -0.00035 -0.01003 -0.00051 -0.00760 1.88460 A20 1.90058 0.00017 0.01232 0.01366 0.02942 1.93000 A21 1.84340 0.00000 -0.00360 0.00933 0.00431 1.84771 A22 2.14376 0.00007 -0.00236 -0.01327 -0.02154 2.12221 A23 2.12995 0.00015 0.00102 0.00538 0.00930 2.13925 A24 2.00939 -0.00022 0.00116 0.00769 0.01170 2.02109 D1 -0.10720 -0.00008 -0.01464 -0.08305 -0.09729 -0.20449 D2 3.02850 0.00002 -0.00927 -0.08271 -0.09202 2.93648 D3 3.02850 0.00002 -0.00914 -0.08305 -0.09222 2.93627 D4 -0.11899 0.00013 -0.00378 -0.08272 -0.08695 -0.20594 D5 -0.01595 0.00002 -0.00212 -0.01165 -0.01421 -0.03016 D6 3.14014 0.00008 0.00633 0.00573 0.01114 -3.13190 D7 3.13188 -0.00009 -0.00792 -0.01165 -0.01957 3.11231 D8 0.00479 -0.00003 0.00053 0.00572 0.00578 0.01057 D9 -0.01589 0.00002 -0.00232 -0.01121 -0.01398 -0.02987 D10 3.14016 0.00008 0.00621 0.00599 0.01128 -3.13174 D11 3.13193 -0.00009 -0.00798 -0.01158 -0.01955 3.11238 D12 0.00480 -0.00003 0.00055 0.00563 0.00571 0.01051 D13 0.23710 -0.00008 0.03360 0.17855 0.21070 0.44781 D14 2.38008 -0.00003 0.04431 0.17285 0.21538 2.59546 D15 -1.90558 -0.00012 0.04092 0.19069 0.23188 -1.67370 D16 -2.91803 -0.00013 0.02562 0.16244 0.18707 -2.73096 D17 -0.77506 -0.00008 0.03633 0.15674 0.19175 -0.58331 D18 1.22247 -0.00017 0.03294 0.17458 0.20825 1.43072 D19 -0.32965 0.00002 -0.04711 -0.24923 -0.29537 -0.62501 D20 1.80373 -0.00026 -0.06099 -0.26398 -0.32550 1.47823 D21 -2.47035 -0.00014 -0.06308 -0.25062 -0.31257 -2.78292 D22 -2.47035 -0.00014 -0.06309 -0.25057 -0.31253 -2.78288 D23 -0.33697 -0.00043 -0.07698 -0.26531 -0.34267 -0.67963 D24 1.67214 -0.00031 -0.07906 -0.25196 -0.32973 1.34241 D25 1.80371 -0.00026 -0.06101 -0.26388 -0.32543 1.47829 D26 -2.34609 -0.00055 -0.07489 -0.27863 -0.35556 -2.70166 D27 -0.33699 -0.00043 -0.07698 -0.26528 -0.34263 -0.67962 D28 0.23716 -0.00008 0.03340 0.17896 0.21092 0.44808 D29 -2.91801 -0.00013 0.02549 0.16269 0.18719 -2.73082 D30 -1.90555 -0.00012 0.04072 0.19118 0.23217 -1.67338 D31 1.22246 -0.00017 0.03281 0.17490 0.20844 1.43091 D32 2.38011 -0.00003 0.04411 0.17333 0.21566 2.59577 D33 -0.77506 -0.00008 0.03620 0.15705 0.19193 -0.58313 Item Value Threshold Converged? Maximum Force 0.002169 0.000450 NO RMS Force 0.000520 0.000300 NO Maximum Displacement 0.481133 0.001800 NO RMS Displacement 0.144369 0.001200 NO Predicted change in Energy=-7.436026D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.890482 0.370412 -0.124373 2 6 0 0.556255 0.370561 0.125154 3 6 0 1.251332 1.523050 0.124076 4 6 0 0.588730 2.844099 -0.167972 5 6 0 -0.922760 2.844393 0.165016 6 6 0 -1.585449 1.522971 -0.125208 7 1 0 -1.360889 -0.592850 -0.305799 8 1 0 1.026596 -0.592471 0.307979 9 1 0 2.323505 1.559584 0.295974 10 1 0 1.089987 3.661965 0.385905 11 1 0 -1.071299 3.073557 1.243787 12 1 0 -2.657590 1.559352 -0.297305 13 1 0 -1.423960 3.661547 -0.389957 14 1 0 0.737295 3.071807 -1.247044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468097 0.000000 3 C 2.444927 1.345869 0.000000 4 C 2.882550 2.491057 1.506487 0.000000 5 C 2.491058 2.882519 2.544464 1.547734 0.000000 6 C 1.345873 2.444918 2.847713 2.544457 1.506500 7 H 1.087231 2.188452 3.389030 3.953811 3.496893 8 H 2.188438 1.087234 2.135359 3.496894 3.953791 9 H 3.452613 2.136850 1.086481 2.207865 3.493726 10 H 3.875172 3.344577 2.160912 1.107675 2.183658 11 H 3.035054 3.347605 3.008727 2.191212 1.112801 12 H 2.136857 3.452607 3.931736 3.493694 2.207874 13 H 3.344653 3.875200 3.463319 2.183670 1.107671 14 H 3.347773 3.035199 2.131396 1.112798 2.191213 6 7 8 9 10 6 C 0.000000 7 H 2.135354 0.000000 8 H 3.389031 2.465119 0.000000 9 H 3.931750 4.309276 2.512659 0.000000 10 H 3.463305 4.958698 4.255621 2.439192 0.000000 11 H 2.131388 3.990942 4.326276 3.836035 2.398613 12 H 1.086475 2.512663 4.309285 5.016303 4.351102 13 H 2.160943 4.255696 4.958730 4.351119 2.630948 14 H 3.008746 4.326434 3.991081 2.680259 1.771778 11 12 13 14 11 H 0.000000 12 H 2.680317 0.000000 13 H 1.771784 2.439191 0.000000 14 H 3.078191 3.835984 2.398628 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.271789 0.728493 0.088745 2 6 0 1.271575 -0.728827 -0.088815 3 6 0 0.118966 -1.422841 -0.054174 4 6 0 -1.202185 -0.746407 0.203703 5 6 0 -1.201971 0.746733 -0.203745 6 6 0 0.119349 1.422805 0.054289 7 1 0 2.234997 1.207179 0.247370 8 1 0 2.234662 -1.207778 -0.247396 9 1 0 0.082375 -2.502208 -0.172781 10 1 0 -2.019726 -1.274373 -0.325279 11 1 0 -1.430308 0.841686 -1.288720 12 1 0 0.083026 2.502159 0.173042 13 1 0 -2.019450 1.274918 0.325108 14 1 0 -1.430720 -0.841310 1.288638 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0554809 4.9940389 2.6437023 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.7696467927 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\dialkenecyclohexaneoptimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.007060 0.000003 0.000109 Ang= 0.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.311927596481E-01 A.U. after 12 cycles NFock= 11 Conv=0.67D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001480 0.004098155 0.000589514 2 6 0.000001120 0.004085388 -0.000607493 3 6 -0.004093149 -0.001182486 -0.001108623 4 6 -0.002550729 -0.002130373 0.001902573 5 6 0.002548874 -0.002143179 -0.001902425 6 6 0.004095633 -0.001177913 0.001125234 7 1 0.000281864 0.000297747 -0.000002957 8 1 -0.000281003 0.000299679 0.000005732 9 1 -0.000413478 -0.000059475 0.000096092 10 1 -0.000573645 -0.000754405 -0.000095546 11 1 0.000663017 -0.000258845 -0.000843822 12 1 0.000411949 -0.000059855 -0.000097140 13 1 0.000573979 -0.000755671 0.000096031 14 1 -0.000662954 -0.000258767 0.000842829 ------------------------------------------------------------------- Cartesian Forces: Max 0.004098155 RMS 0.001598663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005744423 RMS 0.001350853 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -2.13D-04 DEPred=-7.44D-04 R= 2.87D-01 Trust test= 2.87D-01 RLast= 1.24D+00 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -2.56911 0.00066 0.00497 0.00913 0.01759 Eigenvalues --- 0.02140 0.02754 0.02898 0.03419 0.03760 Eigenvalues --- 0.03857 0.04190 0.10242 0.10635 0.10746 Eigenvalues --- 0.10897 0.10926 0.10936 0.11178 0.12506 Eigenvalues --- 0.15512 0.16073 0.16577 0.25759 0.26005 Eigenvalues --- 0.27140 0.27596 0.29078 0.29159 0.31088 Eigenvalues --- 0.32547 0.48874 0.51877 0.56610 0.60617 Eigenvalues --- 0.67092 RFO step: Lambda=-2.56912743D+00 EMin=-2.56910651D+00 I= 1 Eig= -2.57D+00 Dot1= -4.40D-03 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 4.40D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -2.94D-04. Quartic linear search produced a step of -0.26956. Iteration 1 RMS(Cart)= 0.08031429 RMS(Int)= 0.03137762 Iteration 2 RMS(Cart)= 0.03569760 RMS(Int)= 0.00652121 Iteration 3 RMS(Cart)= 0.00905891 RMS(Int)= 0.00116829 Iteration 4 RMS(Cart)= 0.00001187 RMS(Int)= 0.00116826 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00116826 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77430 -0.00311 -0.00179 -0.04386 -0.04779 2.72652 R2 2.54333 -0.00519 -0.00234 -0.15743 -0.16074 2.38259 R3 2.05457 -0.00039 -0.00034 -0.01938 -0.01971 2.03486 R4 2.54332 -0.00519 -0.00234 -0.15749 -0.16081 2.38252 R5 2.05457 -0.00039 -0.00034 -0.01943 -0.01977 2.03480 R6 2.84685 -0.00372 -0.00165 -0.19223 -0.19279 2.65406 R7 2.05315 -0.00039 0.00013 -0.01871 -0.01858 2.03457 R8 2.92479 -0.00574 -0.00420 -0.46344 -0.46576 2.45903 R9 2.09320 -0.00086 0.00223 0.01953 0.02176 2.11496 R10 2.10288 -0.00096 0.00007 0.01799 0.01806 2.12094 R11 2.84687 -0.00373 -0.00166 -0.19394 -0.19451 2.65236 R12 2.10289 -0.00096 0.00006 0.01794 0.01800 2.12089 R13 2.09320 -0.00087 0.00223 0.01949 0.02172 2.11492 R14 2.05314 -0.00039 0.00013 -0.01855 -0.01842 2.03472 A1 2.10467 -0.00004 0.00129 -0.04626 -0.04725 2.05742 A2 2.04297 -0.00010 -0.00131 0.01362 0.01344 2.05641 A3 2.13554 0.00014 0.00002 0.03264 0.03380 2.16934 A4 2.10469 -0.00004 0.00128 -0.04649 -0.04750 2.05719 A5 2.04294 -0.00009 -0.00130 0.01381 0.01365 2.05659 A6 2.13555 0.00014 0.00002 0.03267 0.03383 2.16938 A7 2.12223 0.00002 0.00580 0.00821 0.01469 2.13692 A8 2.13924 -0.00008 -0.00250 0.00148 -0.00140 2.13783 A9 2.02109 0.00006 -0.00316 -0.00926 -0.01282 2.00827 A10 1.96925 0.00008 0.01000 0.04400 0.05856 2.02781 A11 1.92997 0.00009 -0.00792 0.00005 -0.00917 1.92080 A12 1.88463 0.00012 0.00204 -0.01656 -0.01566 1.86896 A13 1.91157 -0.00014 -0.00182 -0.02006 -0.02351 1.88806 A14 1.91661 -0.00041 -0.00191 -0.01598 -0.01899 1.89763 A15 1.84770 0.00027 -0.00116 0.00605 0.00511 1.85281 A16 1.96923 0.00008 0.01001 0.04405 0.05864 2.02786 A17 1.91661 -0.00041 -0.00190 -0.01593 -0.01894 1.89767 A18 1.91159 -0.00014 -0.00183 -0.02012 -0.02358 1.88801 A19 1.88460 0.00012 0.00205 -0.01661 -0.01572 1.86888 A20 1.93000 0.00009 -0.00793 0.00005 -0.00918 1.92082 A21 1.84771 0.00027 -0.00116 0.00605 0.00511 1.85281 A22 2.12221 0.00002 0.00581 0.00862 0.01511 2.13733 A23 2.13925 -0.00008 -0.00251 0.00125 -0.00164 2.13761 A24 2.02109 0.00006 -0.00315 -0.00944 -0.01300 2.00809 D1 -0.20449 0.00010 0.02623 0.01605 0.04096 -0.16353 D2 2.93648 0.00002 0.02480 0.01137 0.03518 2.97166 D3 2.93627 0.00003 0.02486 0.01162 0.03547 2.97174 D4 -0.20594 -0.00004 0.02344 0.00693 0.02968 -0.17626 D5 -0.03016 0.00005 0.00383 0.01093 0.01393 -0.01623 D6 -3.13190 -0.00006 -0.00300 -0.00238 -0.00564 -3.13753 D7 3.11231 0.00012 0.00528 0.01563 0.01982 3.13213 D8 0.01057 0.00001 -0.00156 0.00231 0.00026 0.01083 D9 -0.02987 0.00004 0.00377 0.01073 0.01367 -0.01620 D10 -3.13174 -0.00006 -0.00304 -0.00246 -0.00575 -3.13749 D11 3.11238 0.00012 0.00527 0.01568 0.01988 3.13225 D12 0.01051 0.00001 -0.00154 0.00248 0.00045 0.01096 D13 0.44781 -0.00013 -0.05680 -0.00912 -0.06566 0.38215 D14 2.59546 -0.00018 -0.05806 -0.00348 -0.06066 2.53480 D15 -1.67370 0.00025 -0.06251 -0.00564 -0.06813 -1.74182 D16 -2.73096 -0.00003 -0.05043 0.00343 -0.04738 -2.77834 D17 -0.58331 -0.00009 -0.05169 0.00908 -0.04238 -0.62569 D18 1.43072 0.00035 -0.05613 0.00691 -0.04985 1.38087 D19 -0.62501 0.00022 0.07962 0.00474 0.08425 -0.54077 D20 1.47823 0.00014 0.08774 0.00177 0.08969 1.56792 D21 -2.78292 0.00015 0.08425 -0.01150 0.07253 -2.71038 D22 -2.78288 0.00015 0.08424 -0.01150 0.07253 -2.71035 D23 -0.67963 0.00006 0.09237 -0.01447 0.07796 -0.60167 D24 1.34241 0.00007 0.08888 -0.02775 0.06081 1.40322 D25 1.47829 0.00014 0.08772 0.00177 0.08967 1.56795 D26 -2.70166 0.00005 0.09584 -0.00120 0.09510 -2.60655 D27 -0.67962 0.00006 0.09236 -0.01447 0.07795 -0.60167 D28 0.44808 -0.00013 -0.05686 -0.00921 -0.06581 0.38227 D29 -2.73082 -0.00003 -0.05046 0.00345 -0.04740 -2.77822 D30 -1.67338 0.00025 -0.06258 -0.00579 -0.06835 -1.74174 D31 1.43091 0.00035 -0.05619 0.00687 -0.04994 1.38096 D32 2.59577 -0.00018 -0.05813 -0.00359 -0.06085 2.53492 D33 -0.58313 -0.00009 -0.05174 0.00907 -0.04244 -0.62557 Item Value Threshold Converged? Maximum Force 0.005744 0.000450 NO RMS Force 0.001351 0.000300 NO Maximum Displacement 0.284888 0.001800 NO RMS Displacement 0.111945 0.001200 NO Predicted change in Energy=-4.668431D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.880465 0.430416 -0.106371 2 6 0 0.546480 0.430205 0.107003 3 6 0 1.143086 1.540880 0.103344 4 6 0 0.473000 2.755207 -0.117853 5 6 0 -0.807269 2.755256 0.114956 6 6 0 -1.476773 1.541301 -0.104337 7 1 0 -1.365387 -0.518191 -0.262884 8 1 0 1.031068 -0.518302 0.264951 9 1 0 2.206049 1.626850 0.251310 10 1 0 0.939230 3.567858 0.494364 11 1 0 -0.978442 3.036960 1.187785 12 1 0 -2.539797 1.627128 -0.252520 13 1 0 -1.273590 3.566959 -0.498408 14 1 0 0.644080 3.035450 -1.191108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442810 0.000000 3 C 2.317730 1.260774 0.000000 4 C 2.690103 2.337006 1.404469 0.000000 5 C 2.336499 2.690458 2.297549 1.301264 0.000000 6 C 1.260814 2.317920 2.628077 2.296815 1.403571 7 H 1.076800 2.165988 3.265935 3.757104 3.342112 8 H 2.166080 1.076772 2.068549 3.342730 3.757415 9 H 3.329559 2.051086 1.076650 2.100698 3.220556 10 H 3.676373 3.185776 2.074390 1.119188 1.963297 11 H 2.911788 3.207593 2.813387 1.972501 1.122328 12 H 2.051064 3.329713 3.701041 3.219882 2.099848 13 H 3.185301 3.676738 3.210517 1.963247 1.119165 14 H 3.207350 2.912373 2.039204 1.122355 1.972492 6 7 8 9 10 6 C 0.000000 7 H 2.068586 0.000000 8 H 3.266130 2.453896 0.000000 9 H 3.700943 4.197708 2.445904 0.000000 10 H 3.209742 4.751892 4.093626 2.330540 0.000000 11 H 2.038359 3.859178 4.186841 3.606436 2.107167 12 H 1.076729 2.445760 4.197824 4.772515 4.053135 13 H 2.073612 4.092963 4.752212 4.053885 2.425318 14 H 2.812751 4.186635 3.859925 2.550386 1.792034 11 12 13 14 11 H 0.000000 12 H 2.549496 0.000000 13 H 1.791998 2.329525 0.000000 14 H 2.879533 3.605744 2.107081 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.207114 0.721846 0.065215 2 6 0 1.211543 -0.715055 -0.065167 3 6 0 0.102549 -1.313628 -0.027819 4 6 0 -1.113866 -0.635339 0.153269 5 6 0 -1.117303 0.629295 -0.153288 6 6 0 0.094556 1.313849 0.027799 7 1 0 2.154204 1.217733 0.194113 8 1 0 2.161558 -1.205256 -0.194059 9 1 0 0.019711 -2.383618 -0.114047 10 1 0 -1.924629 -1.138566 -0.431546 11 1 0 -1.398486 0.737248 -1.234446 12 1 0 0.005597 2.383420 0.114108 13 1 0 -1.930888 1.128022 0.431417 14 1 0 -1.394627 -0.744786 1.234414 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8939813 5.6042694 3.0179729 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 137.9539075507 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\dialkenecyclohexaneoptimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.005152 0.000020 -0.001501 Ang= 0.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.132775421940 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 1.0066 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 0.033625943 -0.126606083 -0.004343092 2 6 -0.033701589 -0.126522871 0.004526476 3 6 0.121330600 0.035557367 0.015268358 4 6 0.215439054 0.085147380 -0.060445300 5 6 -0.214926723 0.085880852 0.060447333 6 6 -0.121753210 0.034688901 -0.015478481 7 1 -0.003009054 -0.009732800 -0.001000991 8 1 0.003002654 -0.009746170 0.001012394 9 1 0.016107414 -0.000412864 0.002134598 10 1 0.015367429 0.009554609 -0.000942185 11 1 -0.013197473 0.006548887 0.011251333 12 1 -0.016133950 -0.000463884 -0.002140386 13 1 -0.015365799 0.009626525 0.000909936 14 1 0.013214706 0.006480150 -0.011199992 ------------------------------------------------------------------- Cartesian Forces: Max 0.215439054 RMS 0.066090061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.296769467 RMS 0.049721098 Search for a local minimum. Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 6 5 ITU= 0 0 0 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.96144. Iteration 1 RMS(Cart)= 0.08049381 RMS(Int)= 0.02837752 Iteration 2 RMS(Cart)= 0.03388433 RMS(Int)= 0.00349158 Iteration 3 RMS(Cart)= 0.00482918 RMS(Int)= 0.00003237 Iteration 4 RMS(Cart)= 0.00000401 RMS(Int)= 0.00003226 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72652 0.05813 0.04594 0.00000 0.04599 2.77251 R2 2.38259 0.16221 0.15454 0.00000 0.15456 2.53716 R3 2.03486 0.01007 0.01895 0.00000 0.01895 2.05381 R4 2.38252 0.16233 0.15461 0.00000 0.15463 2.53715 R5 2.03480 0.01009 0.01901 0.00000 0.01901 2.05381 R6 2.65406 0.11384 0.18535 0.00000 0.18532 2.83939 R7 2.03457 0.01616 0.01786 0.00000 0.01786 2.05243 R8 2.45903 0.29677 0.44780 0.00000 0.44776 2.90680 R9 2.11496 0.01282 -0.02092 0.00000 -0.02092 2.09404 R10 2.12094 0.01434 -0.01736 0.00000 -0.01736 2.10358 R11 2.65236 0.11481 0.18701 0.00000 0.18698 2.83935 R12 2.12089 0.01441 -0.01731 0.00000 -0.01731 2.10358 R13 2.11492 0.01289 -0.02088 0.00000 -0.02088 2.09403 R14 2.03472 0.01619 0.01771 0.00000 0.01771 2.05243 A1 2.05742 0.02180 0.04543 0.00000 0.04555 2.10297 A2 2.05641 -0.01275 -0.01292 0.00000 -0.01298 2.04343 A3 2.16934 -0.00904 -0.03249 0.00000 -0.03255 2.13679 A4 2.05719 0.02196 0.04566 0.00000 0.04578 2.10297 A5 2.05659 -0.01284 -0.01312 0.00000 -0.01318 2.04341 A6 2.16938 -0.00911 -0.03253 0.00000 -0.03258 2.13680 A7 2.13692 -0.00159 -0.01412 0.00000 -0.01408 2.12284 A8 2.13783 -0.00088 0.00135 0.00000 0.00133 2.13916 A9 2.00827 0.00243 0.01232 0.00000 0.01231 2.02057 A10 2.02781 -0.02078 -0.05630 0.00000 -0.05636 1.97145 A11 1.92080 0.00245 0.00882 0.00000 0.00883 1.92963 A12 1.86896 0.00067 0.01506 0.00000 0.01507 1.88403 A13 1.88806 0.01547 0.02260 0.00000 0.02262 1.91067 A14 1.89763 0.01171 0.01825 0.00000 0.01828 1.91591 A15 1.85281 -0.00899 -0.00491 0.00000 -0.00490 1.84790 A16 2.02786 -0.02082 -0.05638 0.00000 -0.05643 1.97143 A17 1.89767 0.01168 0.01821 0.00000 0.01823 1.91590 A18 1.88801 0.01547 0.02267 0.00000 0.02268 1.91069 A19 1.86888 0.00072 0.01511 0.00000 0.01512 1.88400 A20 1.92082 0.00248 0.00883 0.00000 0.00884 1.92966 A21 1.85281 -0.00900 -0.00491 0.00000 -0.00490 1.84791 A22 2.13733 -0.00181 -0.01453 0.00000 -0.01449 2.12284 A23 2.13761 -0.00082 0.00158 0.00000 0.00156 2.13917 A24 2.00809 0.00259 0.01250 0.00000 0.01248 2.02057 D1 -0.16353 -0.00649 -0.03938 0.00000 -0.03934 -0.20287 D2 2.97166 -0.00528 -0.03382 0.00000 -0.03378 2.93788 D3 2.97174 -0.00529 -0.03410 0.00000 -0.03406 2.93768 D4 -0.17626 -0.00409 -0.02854 0.00000 -0.02851 -0.20477 D5 -0.01623 -0.00455 -0.01339 0.00000 -0.01335 -0.02959 D6 -3.13753 -0.00224 0.00542 0.00000 0.00544 -3.13209 D7 3.13213 -0.00582 -0.01906 0.00000 -0.01902 3.11311 D8 0.01083 -0.00351 -0.00025 0.00000 -0.00022 0.01060 D9 -0.01620 -0.00453 -0.01315 0.00000 -0.01311 -0.02931 D10 -3.13749 -0.00221 0.00553 0.00000 0.00555 -3.13194 D11 3.13225 -0.00582 -0.01911 0.00000 -0.01907 3.11318 D12 0.01096 -0.00350 -0.00044 0.00000 -0.00041 0.01055 D13 0.38215 -0.00175 0.06312 0.00000 0.06313 0.44528 D14 2.53480 0.00534 0.05832 0.00000 0.05831 2.59311 D15 -1.74182 -0.00365 0.06550 0.00000 0.06550 -1.67632 D16 -2.77834 -0.00394 0.04555 0.00000 0.04558 -2.73277 D17 -0.62569 0.00315 0.04075 0.00000 0.04076 -0.58494 D18 1.38087 -0.00584 0.04793 0.00000 0.04795 1.42881 D19 -0.54077 0.00412 -0.08100 0.00000 -0.08100 -0.62177 D20 1.56792 -0.00022 -0.08623 0.00000 -0.08623 1.48169 D21 -2.71038 0.00339 -0.06974 0.00000 -0.06974 -2.78012 D22 -2.71035 0.00341 -0.06973 0.00000 -0.06973 -2.78008 D23 -0.60167 -0.00093 -0.07496 0.00000 -0.07496 -0.67663 D24 1.40322 0.00268 -0.05847 0.00000 -0.05847 1.34475 D25 1.56795 -0.00023 -0.08621 0.00000 -0.08621 1.48175 D26 -2.60655 -0.00456 -0.09144 0.00000 -0.09143 -2.69798 D27 -0.60167 -0.00096 -0.07494 0.00000 -0.07494 -0.67661 D28 0.38227 -0.00178 0.06327 0.00000 0.06328 0.44555 D29 -2.77822 -0.00397 0.04557 0.00000 0.04560 -2.73262 D30 -1.74174 -0.00365 0.06572 0.00000 0.06572 -1.67602 D31 1.38096 -0.00583 0.04802 0.00000 0.04804 1.42900 D32 2.53492 0.00532 0.05850 0.00000 0.05849 2.59341 D33 -0.62557 0.00313 0.04080 0.00000 0.04081 -0.58476 Item Value Threshold Converged? Maximum Force 0.296769 0.000450 NO RMS Force 0.049721 0.000300 NO Maximum Displacement 0.274922 0.001800 NO RMS Displacement 0.107677 0.001200 NO Predicted change in Energy=-1.757489D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.890246 0.372651 -0.122925 2 6 0 0.556025 0.372784 0.123700 3 6 0 1.247329 1.523726 0.121784 4 6 0 0.584144 2.840776 -0.166640 5 6 0 -0.918180 2.841063 0.163686 6 6 0 -1.581431 1.523672 -0.122909 7 1 0 -1.361372 -0.590080 -0.302887 8 1 0 1.027073 -0.589724 0.305062 9 1 0 2.319387 1.562037 0.291610 10 1 0 1.084713 3.658469 0.389000 11 1 0 -1.066522 3.072238 1.242433 12 1 0 -2.653460 1.561834 -0.292935 13 1 0 -1.418695 3.658037 -0.393052 14 1 0 0.732508 3.070495 -1.245693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467149 0.000000 3 C 2.440100 1.342600 0.000000 4 C 2.875305 2.485171 1.502538 0.000000 5 C 2.485153 2.875288 2.535066 1.538211 0.000000 6 C 1.342605 2.440098 2.839324 2.535032 1.502517 7 H 1.086828 2.187578 3.384353 3.946437 3.490967 8 H 2.187568 1.086830 2.132786 3.490991 3.946429 9 H 3.447930 2.133533 1.086101 2.203686 3.483405 10 H 3.867704 3.338506 2.157539 1.108119 2.174971 11 H 3.030355 3.342346 3.001275 2.182604 1.113168 12 H 2.133538 3.447930 3.922958 3.483349 2.203662 13 H 3.338561 3.867744 3.453697 2.174981 1.108115 14 H 3.342499 3.030516 2.127798 1.113167 2.182604 6 7 8 9 10 6 C 0.000000 7 H 2.132784 0.000000 8 H 3.384361 2.464604 0.000000 9 H 3.922968 4.305000 2.510047 0.000000 10 H 3.453655 4.950980 4.249413 2.434939 0.000000 11 H 2.127757 3.985916 4.321085 3.827421 2.387431 12 H 1.086099 2.510045 4.305012 5.007085 4.339913 13 H 2.157538 4.249460 4.951022 4.339958 2.622719 14 H 3.001270 4.321230 3.986078 2.675244 1.772564 11 12 13 14 11 H 0.000000 12 H 2.675266 0.000000 13 H 1.772568 2.434899 0.000000 14 H 3.070389 3.827347 2.387442 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.269287 0.728428 0.087800 2 6 0 1.269431 -0.728166 -0.087865 3 6 0 0.118530 -1.418665 -0.053038 4 6 0 -1.198778 -0.742310 0.201648 5 6 0 -1.198910 0.742079 -0.201688 6 6 0 0.118223 1.418672 0.053147 7 1 0 2.231852 1.207880 0.245250 8 1 0 2.232105 -1.207417 -0.245271 9 1 0 0.080415 -2.497744 -0.170308 10 1 0 -2.016020 -1.269512 -0.329484 11 1 0 -1.429280 0.837512 -1.286569 12 1 0 0.079865 2.497725 0.170560 13 1 0 -2.016335 1.269118 0.329314 14 1 0 -1.429303 -0.837797 1.286489 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0846300 5.0153628 2.6566344 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9550824717 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\dialkenecyclohexaneoptimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000204 0.000001 -0.000119 Ang= 0.03 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.004947 -0.000019 0.001383 Ang= -0.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.310804552367E-01 A.U. after 8 cycles NFock= 7 Conv=0.44D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001115978 0.000272766 0.000413417 2 6 -0.001117669 0.000263465 -0.000424664 3 6 -0.000354993 -0.000053546 -0.000520205 4 6 0.001388055 0.000469275 0.000243784 5 6 -0.001378838 0.000474224 -0.000244011 6 6 0.000347691 -0.000068827 0.000529291 7 1 0.000165432 -0.000069064 -0.000047454 8 1 -0.000164760 -0.000067649 0.000050537 9 1 0.000164230 -0.000091131 0.000180098 10 1 -0.000105652 -0.000476315 -0.000216111 11 1 0.000237785 -0.000041457 -0.000519319 12 1 -0.000166139 -0.000093147 -0.000181316 13 1 0.000106019 -0.000474954 0.000215893 14 1 -0.000237139 -0.000043641 0.000520061 ------------------------------------------------------------------- Cartesian Forces: Max 0.001388055 RMS 0.000478519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001365519 RMS 0.000259876 Search for a local minimum. Step number 7 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 5 7 ITU= 0 0 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00090 0.00497 0.00909 0.01740 0.02140 Eigenvalues --- 0.02678 0.02898 0.03419 0.03623 0.03858 Eigenvalues --- 0.03966 0.09945 0.10630 0.10696 0.10747 Eigenvalues --- 0.10898 0.10926 0.11157 0.12508 0.15513 Eigenvalues --- 0.16044 0.16581 0.25760 0.25962 0.26564 Eigenvalues --- 0.27596 0.29075 0.29155 0.29159 0.31088 Eigenvalues --- 0.39989 0.51490 0.51883 0.57976 0.60620 Eigenvalues --- 0.77553 RFO step: Lambda=-7.44833316D-05 EMin= 9.03830714D-04 Quartic linear search produced a step of -0.03419. Iteration 1 RMS(Cart)= 0.02799216 RMS(Int)= 0.00040114 Iteration 2 RMS(Cart)= 0.00047515 RMS(Int)= 0.00012072 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00012072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77251 -0.00137 0.00006 -0.00343 -0.00327 2.76924 R2 2.53716 -0.00019 0.00021 -0.00112 -0.00086 2.53630 R3 2.05381 0.00000 0.00003 0.00016 0.00019 2.05400 R4 2.53715 -0.00019 0.00021 -0.00112 -0.00085 2.53629 R5 2.05381 0.00000 0.00003 0.00016 0.00019 2.05400 R6 2.83939 -0.00017 0.00026 0.00021 0.00042 2.83981 R7 2.05243 0.00019 0.00002 0.00082 0.00085 2.05328 R8 2.90680 0.00082 0.00062 0.00166 0.00216 2.90895 R9 2.09404 -0.00051 -0.00003 -0.00025 -0.00028 2.09376 R10 2.10358 -0.00054 -0.00002 -0.00109 -0.00111 2.10247 R11 2.83935 -0.00016 0.00026 0.00023 0.00044 2.83979 R12 2.10358 -0.00054 -0.00002 -0.00109 -0.00112 2.10247 R13 2.09403 -0.00051 -0.00003 -0.00024 -0.00027 2.09377 R14 2.05243 0.00019 0.00002 0.00083 0.00085 2.05328 A1 2.10297 0.00027 0.00006 0.00223 0.00216 2.10513 A2 2.04343 -0.00031 -0.00002 -0.00238 -0.00233 2.04110 A3 2.13679 0.00004 -0.00004 0.00015 0.00016 2.13695 A4 2.10297 0.00027 0.00006 0.00222 0.00215 2.10513 A5 2.04341 -0.00031 -0.00002 -0.00235 -0.00231 2.04110 A6 2.13680 0.00004 -0.00004 0.00014 0.00015 2.13695 A7 2.12284 -0.00004 -0.00002 0.00551 0.00522 2.12806 A8 2.13916 -0.00010 0.00000 -0.00315 -0.00302 2.13614 A9 2.02057 0.00014 0.00002 -0.00209 -0.00195 2.01862 A10 1.97145 -0.00017 -0.00008 0.00921 0.00864 1.98009 A11 1.92963 0.00006 0.00001 -0.00578 -0.00562 1.92400 A12 1.88403 0.00005 0.00002 0.00033 0.00051 1.88454 A13 1.91067 0.00020 0.00003 -0.00057 -0.00035 1.91032 A14 1.91591 -0.00013 0.00002 -0.00392 -0.00382 1.91209 A15 1.84790 0.00000 -0.00001 0.00013 0.00005 1.84795 A16 1.97143 -0.00017 -0.00008 0.00923 0.00867 1.98010 A17 1.91590 -0.00013 0.00002 -0.00392 -0.00381 1.91209 A18 1.91069 0.00020 0.00003 -0.00060 -0.00038 1.91032 A19 1.88400 0.00005 0.00002 0.00036 0.00055 1.88455 A20 1.92966 0.00006 0.00001 -0.00581 -0.00566 1.92400 A21 1.84791 0.00000 -0.00001 0.00012 0.00004 1.84795 A22 2.12284 -0.00004 -0.00002 0.00551 0.00522 2.12806 A23 2.13917 -0.00010 0.00000 -0.00316 -0.00303 2.13614 A24 2.02057 0.00014 0.00002 -0.00208 -0.00194 2.01863 D1 -0.20287 0.00002 -0.00006 0.01924 0.01924 -0.18363 D2 2.93788 -0.00004 -0.00005 0.01665 0.01662 2.95450 D3 2.93768 -0.00004 -0.00005 0.01683 0.01680 2.95448 D4 -0.20477 -0.00009 -0.00004 0.01423 0.01419 -0.19058 D5 -0.02959 -0.00002 -0.00002 0.00300 0.00298 -0.02661 D6 -3.13209 -0.00009 0.00001 -0.00576 -0.00579 -3.13789 D7 3.11311 0.00003 -0.00003 0.00555 0.00555 3.11866 D8 0.01060 -0.00004 0.00000 -0.00321 -0.00322 0.00739 D9 -0.02931 -0.00002 -0.00002 0.00271 0.00269 -0.02662 D10 -3.13194 -0.00009 0.00001 -0.00593 -0.00597 -3.13791 D11 3.11318 0.00003 -0.00003 0.00545 0.00545 3.11864 D12 0.01055 -0.00004 0.00000 -0.00319 -0.00320 0.00735 D13 0.44528 -0.00016 0.00009 -0.04217 -0.04216 0.40312 D14 2.59311 0.00002 0.00008 -0.04059 -0.04061 2.55250 D15 -1.67632 0.00008 0.00009 -0.04335 -0.04326 -1.71959 D16 -2.73277 -0.00010 0.00006 -0.03412 -0.03409 -2.76686 D17 -0.58494 0.00008 0.00006 -0.03253 -0.03254 -0.61748 D18 1.42881 0.00014 0.00007 -0.03529 -0.03519 1.39362 D19 -0.62177 0.00029 -0.00011 0.05974 0.05965 -0.56212 D20 1.48169 0.00015 -0.00012 0.06361 0.06345 1.54514 D21 -2.78012 0.00019 -0.00010 0.06119 0.06113 -2.71899 D22 -2.78008 0.00019 -0.00010 0.06114 0.06108 -2.71900 D23 -0.67663 0.00005 -0.00010 0.06501 0.06488 -0.61174 D24 1.34475 0.00009 -0.00008 0.06259 0.06256 1.40731 D25 1.48175 0.00014 -0.00012 0.06354 0.06338 1.54512 D26 -2.69798 0.00001 -0.00013 0.06741 0.06718 -2.63081 D27 -0.67661 0.00005 -0.00010 0.06498 0.06486 -0.61175 D28 0.44555 -0.00016 0.00009 -0.04244 -0.04243 0.40312 D29 -2.73262 -0.00010 0.00006 -0.03428 -0.03425 -2.76687 D30 -1.67602 0.00008 0.00009 -0.04367 -0.04359 -1.71960 D31 1.42900 0.00014 0.00007 -0.03551 -0.03541 1.39359 D32 2.59341 0.00002 0.00008 -0.04090 -0.04092 2.55249 D33 -0.58476 0.00008 0.00006 -0.03274 -0.03274 -0.61750 Item Value Threshold Converged? Maximum Force 0.001366 0.000450 NO RMS Force 0.000260 0.000300 YES Maximum Displacement 0.095164 0.001800 NO RMS Displacement 0.027954 0.001200 NO Predicted change in Energy=-3.882784D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.891439 0.369125 -0.110138 2 6 0 0.557231 0.369228 0.110798 3 6 0 1.248937 1.519400 0.108320 4 6 0 0.587938 2.843775 -0.151307 5 6 0 -0.921963 2.844048 0.148357 6 6 0 -1.583061 1.519355 -0.109333 7 1 0 -1.364494 -0.595503 -0.274841 8 1 0 1.030217 -0.595197 0.276886 9 1 0 2.323519 1.552716 0.265649 10 1 0 1.081494 3.640770 0.439289 11 1 0 -1.089746 3.109693 1.215648 12 1 0 -2.657643 1.552517 -0.266694 13 1 0 -1.415455 3.640215 -0.443411 14 1 0 0.755735 3.107837 -1.218988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465420 0.000000 3 C 2.439686 1.342147 0.000000 4 C 2.883426 2.488579 1.502762 0.000000 5 C 2.488573 2.883428 2.543443 1.539351 0.000000 6 C 1.342152 2.439692 2.840350 2.543440 1.502752 7 H 1.086929 2.184593 3.383733 3.956751 3.493628 8 H 2.184597 1.086930 2.132550 3.493635 3.956758 9 H 3.446456 2.131759 1.086549 2.202935 3.494918 10 H 3.859792 3.329526 2.153552 1.107972 2.175603 11 H 3.050860 3.382806 3.037211 2.180345 1.112577 12 H 2.131761 3.446460 3.924679 3.494919 2.202931 13 H 3.329519 3.859792 3.449819 2.175598 1.107974 14 H 3.382791 3.050855 2.127940 1.112577 2.180342 6 7 8 9 10 6 C 0.000000 7 H 2.132555 0.000000 8 H 3.383743 2.457446 0.000000 9 H 3.924677 4.302140 2.507247 0.000000 10 H 3.449817 4.943566 4.239389 2.435723 0.000000 11 H 2.127935 4.003189 4.370552 3.870020 2.366233 12 H 1.086549 2.507248 4.302147 5.009528 4.340548 13 H 2.153543 4.239378 4.943567 4.340546 2.648379 14 H 3.037199 4.370527 4.003178 2.660920 1.772011 11 12 13 14 11 H 0.000000 12 H 2.660909 0.000000 13 H 1.772009 2.435722 0.000000 14 H 3.055038 3.870017 2.366223 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.271741 0.728508 0.079152 2 6 0 1.271845 -0.728336 -0.079153 3 6 0 0.121693 -1.419365 -0.047709 4 6 0 -1.202892 -0.747875 0.182227 5 6 0 -1.202993 0.747711 -0.182225 6 6 0 0.121490 1.419382 0.047705 7 1 0 2.236234 1.208282 0.224021 8 1 0 2.236405 -1.207980 -0.224000 9 1 0 0.088524 -2.499730 -0.158610 10 1 0 -1.999440 -1.266472 -0.387134 11 1 0 -1.467862 0.869330 -1.255948 12 1 0 0.088180 2.499745 0.158589 13 1 0 -1.999609 1.266195 0.387147 14 1 0 -1.467731 -0.869523 1.255954 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0825357 5.0051359 2.6440794 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.8919179849 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\dialkenecyclohexaneoptimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001535 -0.000005 0.000016 Ang= -0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.310504237744E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000610817 0.000106971 -0.000001239 2 6 -0.000613554 0.000103856 -0.000000561 3 6 -0.000461389 0.000507642 0.000039821 4 6 0.000965730 -0.000274649 -0.000221501 5 6 -0.000963863 -0.000267835 0.000222597 6 6 0.000462484 0.000496914 -0.000040318 7 1 -0.000091398 -0.000078080 0.000018812 8 1 0.000090692 -0.000078213 -0.000017765 9 1 0.000148641 0.000041676 -0.000077583 10 1 -0.000167318 -0.000184644 -0.000168391 11 1 -0.000026038 -0.000115888 -0.000251166 12 1 -0.000148374 0.000041831 0.000076916 13 1 0.000167106 -0.000184120 0.000168875 14 1 0.000026463 -0.000115463 0.000251502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000965730 RMS 0.000317658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000659199 RMS 0.000160098 Search for a local minimum. Step number 8 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 6 5 7 8 DE= -3.00D-05 DEPred=-3.88D-05 R= 7.73D-01 TightC=F SS= 1.41D+00 RLast= 2.35D-01 DXNew= 1.4270D+00 7.0486D-01 Trust test= 7.73D-01 RLast= 2.35D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 0 1 1 0 Eigenvalues --- 0.00111 0.00497 0.00908 0.01773 0.02140 Eigenvalues --- 0.02636 0.02898 0.03420 0.03645 0.03859 Eigenvalues --- 0.03937 0.09837 0.10667 0.10694 0.10755 Eigenvalues --- 0.10904 0.10927 0.11243 0.12515 0.15523 Eigenvalues --- 0.16168 0.16736 0.25772 0.25849 0.26740 Eigenvalues --- 0.27596 0.29069 0.29159 0.29341 0.31097 Eigenvalues --- 0.39348 0.50939 0.51980 0.59269 0.60654 Eigenvalues --- 0.71036 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-2.80694593D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.87696 0.12304 Iteration 1 RMS(Cart)= 0.00329490 RMS(Int)= 0.00001454 Iteration 2 RMS(Cart)= 0.00000698 RMS(Int)= 0.00001319 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001319 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76924 -0.00049 0.00040 -0.00129 -0.00090 2.76835 R2 2.53630 -0.00001 0.00011 0.00001 0.00011 2.53641 R3 2.05400 0.00011 -0.00002 0.00044 0.00042 2.05442 R4 2.53629 -0.00001 0.00011 0.00002 0.00012 2.53641 R5 2.05400 0.00011 -0.00002 0.00044 0.00042 2.05442 R6 2.83981 -0.00066 -0.00005 -0.00101 -0.00105 2.83875 R7 2.05328 0.00014 -0.00010 0.00070 0.00059 2.05387 R8 2.90895 0.00050 -0.00027 0.00112 0.00087 2.90982 R9 2.09376 -0.00030 0.00003 -0.00111 -0.00108 2.09269 R10 2.10247 -0.00026 0.00014 -0.00090 -0.00076 2.10171 R11 2.83979 -0.00065 -0.00005 -0.00099 -0.00104 2.83875 R12 2.10247 -0.00026 0.00014 -0.00090 -0.00076 2.10171 R13 2.09377 -0.00030 0.00003 -0.00111 -0.00108 2.09269 R14 2.05328 0.00014 -0.00010 0.00070 0.00059 2.05387 A1 2.10513 0.00002 -0.00027 0.00003 -0.00022 2.10491 A2 2.04110 0.00003 0.00029 0.00028 0.00056 2.04166 A3 2.13695 -0.00006 -0.00002 -0.00031 -0.00033 2.13662 A4 2.10513 0.00002 -0.00026 0.00003 -0.00022 2.10491 A5 2.04110 0.00003 0.00028 0.00028 0.00056 2.04166 A6 2.13695 -0.00006 -0.00002 -0.00031 -0.00033 2.13662 A7 2.12806 0.00003 -0.00064 0.00028 -0.00033 2.12773 A8 2.13614 0.00003 0.00037 -0.00016 0.00019 2.13633 A9 2.01862 -0.00006 0.00024 -0.00014 0.00008 2.01870 A10 1.98009 -0.00006 -0.00106 -0.00020 -0.00121 1.97888 A11 1.92400 0.00002 0.00069 0.00077 0.00145 1.92545 A12 1.88454 -0.00001 -0.00006 -0.00025 -0.00034 1.88421 A13 1.91032 0.00000 0.00004 -0.00020 -0.00018 1.91014 A14 1.91209 0.00006 0.00047 -0.00018 0.00028 1.91237 A15 1.84795 -0.00001 -0.00001 0.00008 0.00008 1.84803 A16 1.98010 -0.00007 -0.00107 -0.00020 -0.00121 1.97889 A17 1.91209 0.00006 0.00047 -0.00018 0.00028 1.91237 A18 1.91032 0.00000 0.00005 -0.00020 -0.00018 1.91014 A19 1.88455 -0.00001 -0.00007 -0.00025 -0.00034 1.88421 A20 1.92400 0.00002 0.00070 0.00077 0.00145 1.92545 A21 1.84795 -0.00001 0.00000 0.00008 0.00008 1.84803 A22 2.12806 0.00003 -0.00064 0.00028 -0.00033 2.12773 A23 2.13614 0.00003 0.00037 -0.00016 0.00020 2.13633 A24 2.01863 -0.00007 0.00024 -0.00015 0.00008 2.01870 D1 -0.18363 -0.00005 -0.00237 0.00016 -0.00222 -0.18584 D2 2.95450 -0.00001 -0.00205 0.00076 -0.00129 2.95321 D3 2.95448 -0.00001 -0.00207 0.00080 -0.00127 2.95321 D4 -0.19058 0.00002 -0.00175 0.00140 -0.00034 -0.19092 D5 -0.02661 -0.00002 -0.00037 -0.00006 -0.00043 -0.02704 D6 -3.13789 0.00003 0.00071 0.00117 0.00189 -3.13600 D7 3.11866 -0.00006 -0.00068 -0.00075 -0.00143 3.11723 D8 0.00739 -0.00001 0.00040 0.00049 0.00088 0.00827 D9 -0.02662 -0.00002 -0.00033 -0.00011 -0.00044 -0.02705 D10 -3.13791 0.00003 0.00073 0.00116 0.00190 -3.13601 D11 3.11864 -0.00006 -0.00067 -0.00074 -0.00141 3.11722 D12 0.00735 -0.00001 0.00039 0.00053 0.00092 0.00827 D13 0.40312 0.00002 0.00519 -0.00029 0.00491 0.40803 D14 2.55250 -0.00001 0.00500 -0.00011 0.00490 2.55740 D15 -1.71959 -0.00002 0.00532 0.00025 0.00557 -1.71402 D16 -2.76686 -0.00003 0.00419 -0.00147 0.00273 -2.76413 D17 -0.61748 -0.00006 0.00400 -0.00130 0.00271 -0.61477 D18 1.39362 -0.00006 0.00433 -0.00094 0.00339 1.39701 D19 -0.56212 -0.00004 -0.00734 0.00053 -0.00681 -0.56893 D20 1.54514 -0.00005 -0.00781 -0.00005 -0.00785 1.53728 D21 -2.71899 -0.00003 -0.00752 -0.00018 -0.00770 -2.72669 D22 -2.71900 -0.00003 -0.00752 -0.00018 -0.00770 -2.72670 D23 -0.61174 -0.00004 -0.00798 -0.00076 -0.00875 -0.62049 D24 1.40731 -0.00001 -0.00770 -0.00089 -0.00859 1.39872 D25 1.54512 -0.00005 -0.00780 -0.00005 -0.00785 1.53728 D26 -2.63081 -0.00006 -0.00827 -0.00064 -0.00889 -2.63970 D27 -0.61175 -0.00004 -0.00798 -0.00076 -0.00874 -0.62049 D28 0.40312 0.00001 0.00522 -0.00033 0.00490 0.40801 D29 -2.76687 -0.00003 0.00421 -0.00149 0.00273 -2.76414 D30 -1.71960 -0.00002 0.00536 0.00021 0.00557 -1.71403 D31 1.39359 -0.00006 0.00436 -0.00095 0.00340 1.39699 D32 2.55249 -0.00001 0.00504 -0.00015 0.00489 2.55738 D33 -0.61750 -0.00006 0.00403 -0.00131 0.00272 -0.61478 Item Value Threshold Converged? Maximum Force 0.000659 0.000450 NO RMS Force 0.000160 0.000300 YES Maximum Displacement 0.011711 0.001800 NO RMS Displacement 0.003296 0.001200 NO Predicted change in Energy=-2.958796D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.890950 0.369781 -0.111765 2 6 0 0.556741 0.369887 0.112416 3 6 0 1.248427 1.520145 0.110214 4 6 0 0.587854 2.843411 -0.152903 5 6 0 -0.921879 2.843688 0.149953 6 6 0 -1.582550 1.520092 -0.111228 7 1 0 -1.364237 -0.594757 -0.277796 8 1 0 1.029954 -0.594444 0.279849 9 1 0 2.323213 1.553755 0.268256 10 1 0 1.081519 3.642937 0.433093 11 1 0 -1.087485 3.104698 1.218309 12 1 0 -2.657335 1.553549 -0.269309 13 1 0 -1.415482 3.642394 -0.437214 14 1 0 0.753478 3.102841 -1.221640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464946 0.000000 3 C 2.439170 1.342210 0.000000 4 C 2.882256 2.487907 1.502204 0.000000 5 C 2.487904 2.882259 2.542356 1.539810 0.000000 6 C 1.342209 2.439170 2.839624 2.542353 1.502201 7 H 1.087152 2.184710 3.383693 3.955661 3.493072 8 H 2.184712 1.087152 2.132603 3.493074 3.955664 9 H 3.446310 2.132194 1.086863 2.202738 3.494072 10 H 3.860189 3.330328 2.153684 1.107402 2.175447 11 H 3.047539 3.377228 3.032353 2.180655 1.112176 12 H 2.132192 3.446310 3.924300 3.494073 2.202736 13 H 3.330322 3.860188 3.449642 2.175445 1.107403 14 H 3.377215 3.047531 2.126907 1.112175 2.180654 6 7 8 9 10 6 C 0.000000 7 H 2.132602 0.000000 8 H 3.383693 2.458276 0.000000 9 H 3.924299 4.302506 2.507471 0.000000 10 H 3.449640 4.944203 4.240465 2.435910 0.000000 11 H 2.126906 4.000111 4.364391 3.865344 2.368722 12 H 1.086864 2.507468 4.302505 5.009474 4.340269 13 H 2.153681 4.240459 4.944202 4.340269 2.644323 14 H 3.032348 4.364377 4.000103 2.661489 1.771286 11 12 13 14 11 H 0.000000 12 H 2.661484 0.000000 13 H 1.771285 2.435911 0.000000 14 H 3.056550 3.865344 2.368719 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.271353 0.728089 0.080274 2 6 0 1.271388 -0.728033 -0.080270 3 6 0 0.121118 -1.418978 -0.048607 4 6 0 -1.202328 -0.747534 0.184354 5 6 0 -1.202362 0.747482 -0.184351 6 6 0 0.121053 1.418982 0.048600 7 1 0 2.235778 1.208211 0.226114 8 1 0 2.235834 -1.208111 -0.226109 9 1 0 0.087607 -2.499656 -0.159436 10 1 0 -2.001436 -1.266410 -0.380035 11 1 0 -1.462590 0.866121 -1.259126 12 1 0 0.087498 2.499660 0.159421 13 1 0 -2.001488 1.266321 0.380045 14 1 0 -1.462540 -0.866183 1.259131 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0840157 5.0076418 2.6460838 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9092232214 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\dialkenecyclohexaneoptimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000135 0.000000 0.000023 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.310467313966E-01 A.U. after 9 cycles NFock= 8 Conv=0.75D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000192968 -0.000014378 0.000024599 2 6 -0.000192239 -0.000012848 -0.000024221 3 6 -0.000062022 0.000214882 0.000022155 4 6 0.000497306 -0.000163770 -0.000125527 5 6 -0.000496344 -0.000161335 0.000126236 6 6 0.000060385 0.000213769 -0.000023349 7 1 -0.000017379 0.000003848 0.000004230 8 1 0.000017243 0.000003769 -0.000004262 9 1 -0.000006874 0.000005123 -0.000021453 10 1 -0.000026044 -0.000033194 -0.000009022 11 1 -0.000006294 -0.000014073 -0.000033227 12 1 0.000006975 0.000005290 0.000021436 13 1 0.000025932 -0.000033178 0.000009108 14 1 0.000006386 -0.000013904 0.000033298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000497306 RMS 0.000134740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000375628 RMS 0.000063662 Search for a local minimum. Step number 9 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 6 5 7 8 9 DE= -3.69D-06 DEPred=-2.96D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 2.90D-02 DXNew= 1.4270D+00 8.7129D-02 Trust test= 1.25D+00 RLast= 2.90D-02 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 0 0 1 1 0 Eigenvalues --- 0.00109 0.00497 0.00906 0.01724 0.02140 Eigenvalues --- 0.02620 0.02898 0.03420 0.03612 0.03859 Eigenvalues --- 0.03922 0.09696 0.10094 0.10670 0.10753 Eigenvalues --- 0.10903 0.10927 0.11166 0.12514 0.15522 Eigenvalues --- 0.16284 0.16718 0.25417 0.25770 0.26715 Eigenvalues --- 0.27596 0.27786 0.29073 0.29159 0.31096 Eigenvalues --- 0.41229 0.45573 0.51970 0.55019 0.60650 Eigenvalues --- 0.71075 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-4.84881442D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.38141 -0.35829 -0.02311 Iteration 1 RMS(Cart)= 0.00059396 RMS(Int)= 0.00000281 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000280 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76835 -0.00013 -0.00042 -0.00007 -0.00049 2.76786 R2 2.53641 0.00003 0.00002 0.00012 0.00015 2.53656 R3 2.05442 0.00000 0.00017 -0.00009 0.00007 2.05449 R4 2.53641 0.00003 0.00003 0.00012 0.00015 2.53656 R5 2.05442 0.00000 0.00016 -0.00009 0.00008 2.05449 R6 2.83875 -0.00023 -0.00039 -0.00016 -0.00055 2.83820 R7 2.05387 -0.00001 0.00025 -0.00022 0.00003 2.05390 R8 2.90982 0.00038 0.00038 0.00079 0.00117 2.91099 R9 2.09269 -0.00004 -0.00042 0.00014 -0.00028 2.09241 R10 2.10171 -0.00003 -0.00032 0.00002 -0.00029 2.10141 R11 2.83875 -0.00023 -0.00039 -0.00016 -0.00054 2.83820 R12 2.10171 -0.00003 -0.00032 0.00002 -0.00029 2.10141 R13 2.09269 -0.00004 -0.00042 0.00014 -0.00028 2.09241 R14 2.05387 -0.00001 0.00025 -0.00022 0.00003 2.05390 A1 2.10491 0.00003 -0.00003 0.00010 0.00007 2.10497 A2 2.04166 0.00000 0.00016 0.00008 0.00024 2.04190 A3 2.13662 -0.00003 -0.00012 -0.00018 -0.00031 2.13631 A4 2.10491 0.00003 -0.00003 0.00010 0.00007 2.10497 A5 2.04166 0.00000 0.00016 0.00008 0.00024 2.04190 A6 2.13662 -0.00003 -0.00012 -0.00018 -0.00031 2.13631 A7 2.12773 -0.00001 -0.00001 -0.00010 -0.00011 2.12761 A8 2.13633 0.00001 0.00000 -0.00002 -0.00001 2.13632 A9 2.01870 0.00000 -0.00001 0.00012 0.00011 2.01881 A10 1.97888 -0.00003 -0.00026 -0.00008 -0.00035 1.97854 A11 1.92545 0.00000 0.00042 -0.00013 0.00030 1.92576 A12 1.88421 0.00001 -0.00012 0.00035 0.00024 1.88445 A13 1.91014 0.00000 -0.00008 -0.00029 -0.00036 1.90978 A14 1.91237 0.00001 0.00002 -0.00005 -0.00003 1.91234 A15 1.84803 0.00000 0.00003 0.00022 0.00025 1.84828 A16 1.97889 -0.00003 -0.00026 -0.00008 -0.00035 1.97854 A17 1.91237 0.00001 0.00002 -0.00005 -0.00003 1.91234 A18 1.91014 0.00000 -0.00008 -0.00028 -0.00036 1.90978 A19 1.88421 0.00001 -0.00012 0.00035 0.00023 1.88445 A20 1.92545 0.00000 0.00042 -0.00013 0.00030 1.92576 A21 1.84803 0.00000 0.00003 0.00022 0.00025 1.84828 A22 2.12773 -0.00001 -0.00001 -0.00010 -0.00012 2.12761 A23 2.13633 0.00001 0.00000 -0.00002 -0.00001 2.13632 A24 2.01870 0.00000 -0.00002 0.00012 0.00010 2.01881 D1 -0.18584 -0.00002 -0.00040 0.00014 -0.00026 -0.18611 D2 2.95321 -0.00001 -0.00011 -0.00002 -0.00013 2.95307 D3 2.95321 -0.00001 -0.00009 -0.00004 -0.00013 2.95308 D4 -0.19092 -0.00001 0.00020 -0.00020 0.00000 -0.19092 D5 -0.02704 -0.00002 -0.00009 -0.00024 -0.00034 -0.02738 D6 -3.13600 0.00000 0.00059 -0.00013 0.00045 -3.13555 D7 3.11723 -0.00002 -0.00042 -0.00006 -0.00048 3.11675 D8 0.00827 -0.00001 0.00026 0.00005 0.00031 0.00858 D9 -0.02705 -0.00002 -0.00010 -0.00022 -0.00033 -0.02738 D10 -3.13601 0.00000 0.00059 -0.00012 0.00046 -3.13555 D11 3.11722 -0.00002 -0.00041 -0.00005 -0.00047 3.11676 D12 0.00827 -0.00001 0.00028 0.00005 0.00032 0.00859 D13 0.40803 0.00000 0.00090 0.00026 0.00116 0.40919 D14 2.55740 -0.00001 0.00093 -0.00026 0.00066 2.55806 D15 -1.71402 0.00000 0.00112 0.00013 0.00126 -1.71276 D16 -2.76413 -0.00001 0.00025 0.00017 0.00042 -2.76371 D17 -0.61477 -0.00002 0.00028 -0.00036 -0.00008 -0.61484 D18 1.39701 -0.00002 0.00048 0.00004 0.00052 1.39752 D19 -0.56893 -0.00002 -0.00122 -0.00033 -0.00155 -0.57047 D20 1.53728 -0.00002 -0.00153 0.00003 -0.00150 1.53578 D21 -2.72669 -0.00001 -0.00152 0.00010 -0.00142 -2.72812 D22 -2.72670 -0.00001 -0.00152 0.00010 -0.00142 -2.72812 D23 -0.62049 0.00000 -0.00184 0.00046 -0.00138 -0.62187 D24 1.39872 0.00001 -0.00183 0.00054 -0.00129 1.39743 D25 1.53728 -0.00002 -0.00153 0.00003 -0.00150 1.53578 D26 -2.63970 -0.00001 -0.00184 0.00039 -0.00146 -2.64116 D27 -0.62049 0.00000 -0.00183 0.00046 -0.00137 -0.62187 D28 0.40801 0.00000 0.00089 0.00029 0.00117 0.40919 D29 -2.76414 -0.00001 0.00025 0.00018 0.00043 -2.76371 D30 -1.71403 0.00000 0.00112 0.00016 0.00127 -1.71276 D31 1.39699 -0.00002 0.00048 0.00005 0.00053 1.39752 D32 2.55738 -0.00001 0.00092 -0.00024 0.00068 2.55806 D33 -0.61478 -0.00002 0.00028 -0.00034 -0.00006 -0.61484 Item Value Threshold Converged? Maximum Force 0.000376 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.001988 0.001800 NO RMS Displacement 0.000594 0.001200 YES Predicted change in Energy=-4.748981D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.890778 0.369982 -0.112032 2 6 0 0.556568 0.370091 0.112686 3 6 0 1.248393 1.520356 0.110620 4 6 0 0.588091 2.843264 -0.153302 5 6 0 -0.922115 2.843542 0.150352 6 6 0 -1.582517 1.520300 -0.111641 7 1 0 -1.364247 -0.594474 -0.278278 8 1 0 1.029963 -0.594157 0.280342 9 1 0 2.323196 1.553841 0.268678 10 1 0 1.081500 3.643217 0.432047 11 1 0 -1.087145 3.103775 1.218825 12 1 0 -2.657317 1.553636 -0.269748 13 1 0 -1.415463 3.642679 -0.436162 14 1 0 0.753141 3.101926 -1.222153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464687 0.000000 3 C 2.439055 1.342287 0.000000 4 C 2.881992 2.487635 1.501912 0.000000 5 C 2.487635 2.881993 2.542343 1.540430 0.000000 6 C 1.342287 2.439054 2.839622 2.542342 1.501913 7 H 1.087192 2.184666 3.383731 3.955412 3.492730 8 H 2.184666 1.087192 2.132529 3.492730 3.955412 9 H 3.446170 2.132269 1.086878 2.202559 3.494191 10 H 3.860048 3.330300 2.153534 1.107254 2.175615 11 H 3.046862 3.376146 3.031514 2.181058 1.112021 12 H 2.132269 3.446170 3.924329 3.494190 2.202560 13 H 3.330301 3.860048 3.449545 2.175615 1.107254 14 H 3.376146 3.046860 2.126717 1.112021 2.181058 6 7 8 9 10 6 C 0.000000 7 H 2.132529 0.000000 8 H 3.383730 2.458515 0.000000 9 H 3.924329 4.302517 2.507286 0.000000 10 H 3.449545 4.944114 4.240402 2.435978 0.000000 11 H 2.126717 3.999394 4.363210 3.864647 2.369185 12 H 1.086878 2.507286 4.302516 5.009531 4.340232 13 H 2.153535 4.240403 4.944114 4.340232 2.643598 14 H 3.031514 4.363211 3.999394 2.661619 1.771212 11 12 13 14 11 H 0.000000 12 H 2.661620 0.000000 13 H 1.771212 2.435979 0.000000 14 H 3.056965 3.864648 2.369186 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.271229 0.727909 0.080469 2 6 0 1.271228 -0.727910 -0.080468 3 6 0 0.120936 -1.418970 -0.048861 4 6 0 -1.202139 -0.747706 0.184843 5 6 0 -1.202139 0.747707 -0.184843 6 6 0 0.120938 1.418970 0.048860 7 1 0 2.235582 1.208216 0.226466 8 1 0 2.235580 -1.208217 -0.226469 9 1 0 0.087525 -2.499677 -0.159588 10 1 0 -2.001684 -1.266341 -0.378856 11 1 0 -1.461586 0.865655 -1.259722 12 1 0 0.087527 2.499677 0.159588 13 1 0 -2.001684 1.266342 0.378856 14 1 0 -1.461586 -0.865655 1.259722 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0836549 5.0086374 2.6464672 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9125445968 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\dialkenecyclohexaneoptimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000011 0.000000 0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.310461922430E-01 A.U. after 8 cycles NFock= 7 Conv=0.70D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026256 0.000007142 0.000000446 2 6 0.000026097 0.000006773 -0.000000074 3 6 -0.000012131 0.000033751 -0.000011792 4 6 0.000101538 -0.000065293 -0.000002486 5 6 -0.000101504 -0.000065631 0.000002592 6 6 0.000012182 0.000033824 0.000011458 7 1 0.000003011 0.000005231 -0.000001308 8 1 -0.000002923 0.000005217 0.000001117 9 1 -0.000011679 -0.000001898 0.000000972 10 1 0.000007905 0.000014995 0.000015517 11 1 -0.000000922 0.000006442 0.000021744 12 1 0.000011716 -0.000001883 -0.000000860 13 1 -0.000007920 0.000014905 -0.000015546 14 1 0.000000884 0.000006424 -0.000021781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101538 RMS 0.000029260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089271 RMS 0.000015146 Search for a local minimum. Step number 10 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 6 5 7 8 9 10 DE= -5.39D-07 DEPred=-4.75D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 5.62D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 0 0 0 1 1 0 Eigenvalues --- 0.00109 0.00497 0.00908 0.01734 0.02140 Eigenvalues --- 0.02595 0.02898 0.03420 0.03598 0.03859 Eigenvalues --- 0.03928 0.09388 0.09735 0.10700 0.10753 Eigenvalues --- 0.10902 0.10927 0.11204 0.12513 0.15522 Eigenvalues --- 0.16257 0.16715 0.25770 0.26017 0.26716 Eigenvalues --- 0.27596 0.28627 0.29077 0.29159 0.31096 Eigenvalues --- 0.39975 0.42933 0.51967 0.53941 0.60649 Eigenvalues --- 0.71035 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-2.57042234D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.28884 -0.37550 0.09056 -0.00390 Iteration 1 RMS(Cart)= 0.00028224 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76786 0.00002 -0.00008 0.00007 -0.00001 2.76785 R2 2.53656 -0.00001 0.00003 -0.00004 -0.00001 2.53654 R3 2.05449 -0.00001 -0.00001 0.00000 -0.00001 2.05448 R4 2.53656 -0.00001 0.00003 -0.00004 -0.00001 2.53655 R5 2.05449 -0.00001 -0.00001 0.00000 -0.00001 2.05448 R6 2.83820 -0.00005 -0.00007 -0.00009 -0.00016 2.83805 R7 2.05390 -0.00001 -0.00004 0.00003 -0.00001 2.05389 R8 2.91099 0.00009 0.00027 0.00004 0.00031 2.91130 R9 2.09241 0.00002 0.00001 0.00005 0.00006 2.09247 R10 2.10141 0.00002 -0.00002 0.00007 0.00004 2.10146 R11 2.83820 -0.00005 -0.00007 -0.00009 -0.00016 2.83805 R12 2.10141 0.00002 -0.00002 0.00007 0.00004 2.10146 R13 2.09241 0.00002 0.00001 0.00005 0.00006 2.09247 R14 2.05390 -0.00001 -0.00004 0.00003 -0.00001 2.05389 A1 2.10497 0.00000 0.00005 -0.00002 0.00003 2.10500 A2 2.04190 0.00000 0.00001 -0.00003 -0.00001 2.04188 A3 2.13631 0.00000 -0.00006 0.00004 -0.00002 2.13630 A4 2.10497 0.00000 0.00005 -0.00002 0.00003 2.10500 A5 2.04190 0.00000 0.00001 -0.00002 -0.00001 2.04188 A6 2.13631 0.00000 -0.00006 0.00004 -0.00002 2.13630 A7 2.12761 0.00000 0.00002 0.00003 0.00005 2.12766 A8 2.13632 0.00000 -0.00003 -0.00003 -0.00006 2.13626 A9 2.01881 0.00000 0.00002 -0.00001 0.00001 2.01882 A10 1.97854 0.00000 0.00004 0.00003 0.00006 1.97860 A11 1.92576 0.00000 -0.00006 0.00006 0.00000 1.92576 A12 1.88445 0.00000 0.00010 -0.00002 0.00008 1.88453 A13 1.90978 0.00000 -0.00009 -0.00003 -0.00012 1.90967 A14 1.91234 0.00000 -0.00005 -0.00003 -0.00008 1.91226 A15 1.84828 0.00000 0.00007 -0.00002 0.00005 1.84833 A16 1.97854 0.00000 0.00004 0.00003 0.00007 1.97860 A17 1.91234 0.00000 -0.00005 -0.00003 -0.00008 1.91226 A18 1.90978 0.00000 -0.00009 -0.00003 -0.00012 1.90967 A19 1.88445 0.00000 0.00010 -0.00002 0.00008 1.88453 A20 1.92576 0.00000 -0.00006 0.00006 0.00000 1.92576 A21 1.84828 0.00000 0.00007 -0.00002 0.00005 1.84833 A22 2.12761 0.00000 0.00002 0.00003 0.00005 2.12766 A23 2.13632 0.00000 -0.00003 -0.00003 -0.00006 2.13626 A24 2.01881 0.00000 0.00002 -0.00001 0.00001 2.01882 D1 -0.18611 0.00000 0.00019 -0.00007 0.00012 -0.18599 D2 2.95307 0.00000 0.00014 -0.00004 0.00010 2.95318 D3 2.95308 0.00000 0.00014 -0.00004 0.00010 2.95318 D4 -0.19092 -0.00001 0.00008 -0.00001 0.00008 -0.19085 D5 -0.02738 0.00000 -0.00005 0.00010 0.00005 -0.02733 D6 -3.13555 0.00000 -0.00006 0.00004 -0.00001 -3.13556 D7 3.11675 0.00000 0.00001 0.00007 0.00008 3.11683 D8 0.00858 0.00000 0.00000 0.00001 0.00001 0.00859 D9 -0.02738 0.00000 -0.00005 0.00010 0.00006 -0.02733 D10 -3.13555 0.00000 -0.00005 0.00004 -0.00001 -3.13556 D11 3.11676 0.00000 0.00001 0.00007 0.00007 3.11683 D12 0.00859 0.00000 0.00000 0.00001 0.00001 0.00860 D13 0.40919 0.00000 -0.00025 -0.00016 -0.00042 0.40877 D14 2.55806 0.00000 -0.00039 -0.00013 -0.00052 2.55754 D15 -1.71276 0.00000 -0.00029 -0.00013 -0.00042 -1.71318 D16 -2.76371 0.00000 -0.00025 -0.00011 -0.00036 -2.76407 D17 -0.61484 0.00000 -0.00038 -0.00008 -0.00046 -0.61530 D18 1.39752 0.00000 -0.00028 -0.00008 -0.00036 1.39717 D19 -0.57047 0.00000 0.00038 0.00018 0.00056 -0.56992 D20 1.53578 0.00000 0.00049 0.00015 0.00065 1.53642 D21 -2.72812 0.00000 0.00050 0.00010 0.00059 -2.72752 D22 -2.72812 0.00000 0.00050 0.00010 0.00059 -2.72752 D23 -0.62187 0.00000 0.00061 0.00007 0.00069 -0.62118 D24 1.39743 0.00000 0.00061 0.00002 0.00063 1.39806 D25 1.53578 0.00000 0.00049 0.00015 0.00065 1.53642 D26 -2.64116 0.00000 0.00061 0.00013 0.00074 -2.64042 D27 -0.62187 0.00000 0.00061 0.00007 0.00069 -0.62118 D28 0.40919 0.00000 -0.00025 -0.00017 -0.00042 0.40877 D29 -2.76371 0.00000 -0.00025 -0.00011 -0.00036 -2.76407 D30 -1.71276 0.00000 -0.00028 -0.00013 -0.00042 -1.71318 D31 1.39752 0.00000 -0.00028 -0.00008 -0.00036 1.39717 D32 2.55806 0.00000 -0.00039 -0.00014 -0.00052 2.55754 D33 -0.61484 0.00000 -0.00038 -0.00008 -0.00046 -0.61530 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001021 0.001800 YES RMS Displacement 0.000282 0.001200 YES Predicted change in Energy=-2.562534D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4647 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3423 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0872 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3423 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0872 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5019 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0869 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5404 -DE/DX = 0.0001 ! ! R9 R(4,10) 1.1073 -DE/DX = 0.0 ! ! R10 R(4,14) 1.112 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5019 -DE/DX = 0.0 ! ! R12 R(5,11) 1.112 -DE/DX = 0.0 ! ! R13 R(5,13) 1.1073 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0869 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6061 -DE/DX = 0.0 ! ! A2 A(2,1,7) 116.9921 -DE/DX = 0.0 ! ! A3 A(6,1,7) 122.4016 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.6062 -DE/DX = 0.0 ! ! A5 A(1,2,8) 116.9921 -DE/DX = 0.0 ! ! A6 A(3,2,8) 122.4016 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.9032 -DE/DX = 0.0 ! ! A8 A(2,3,9) 122.4022 -DE/DX = 0.0 ! ! A9 A(4,3,9) 115.6692 -DE/DX = 0.0 ! ! A10 A(3,4,5) 113.3618 -DE/DX = 0.0 ! ! A11 A(3,4,10) 110.3377 -DE/DX = 0.0 ! ! A12 A(3,4,14) 107.9708 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.4225 -DE/DX = 0.0 ! ! A14 A(5,4,14) 109.5689 -DE/DX = 0.0 ! ! A15 A(10,4,14) 105.8986 -DE/DX = 0.0 ! ! A16 A(4,5,6) 113.3617 -DE/DX = 0.0 ! ! A17 A(4,5,11) 109.5689 -DE/DX = 0.0 ! ! A18 A(4,5,13) 109.4225 -DE/DX = 0.0 ! ! A19 A(6,5,11) 107.9708 -DE/DX = 0.0 ! ! A20 A(6,5,13) 110.3377 -DE/DX = 0.0 ! ! A21 A(11,5,13) 105.8987 -DE/DX = 0.0 ! ! A22 A(1,6,5) 121.9032 -DE/DX = 0.0 ! ! A23 A(1,6,12) 122.4022 -DE/DX = 0.0 ! ! A24 A(5,6,12) 115.6692 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -10.6632 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 169.1987 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.199 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -10.9391 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.5687 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.6537 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 178.5768 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.4917 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.5688 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) -179.6536 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 178.577 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) 0.4921 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 23.4448 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 146.5662 -DE/DX = 0.0 ! ! D15 D(2,3,4,14) -98.1338 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) -158.3492 -DE/DX = 0.0 ! ! D17 D(9,3,4,10) -35.2278 -DE/DX = 0.0 ! ! D18 D(9,3,4,14) 80.0722 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -32.6857 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 87.9935 -DE/DX = 0.0 ! ! D21 D(3,4,5,13) -156.3096 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -156.3095 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) -35.6303 -DE/DX = 0.0 ! ! D24 D(10,4,5,13) 80.0667 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 87.9935 -DE/DX = 0.0 ! ! D26 D(14,4,5,11) -151.3272 -DE/DX = 0.0 ! ! D27 D(14,4,5,13) -35.6303 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) 23.4446 -DE/DX = 0.0 ! ! D29 D(4,5,6,12) -158.3492 -DE/DX = 0.0 ! ! D30 D(11,5,6,1) -98.1339 -DE/DX = 0.0 ! ! D31 D(11,5,6,12) 80.0723 -DE/DX = 0.0 ! ! D32 D(13,5,6,1) 146.566 -DE/DX = 0.0 ! ! D33 D(13,5,6,12) -35.2278 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.890778 0.369982 -0.112032 2 6 0 0.556568 0.370091 0.112686 3 6 0 1.248393 1.520356 0.110620 4 6 0 0.588091 2.843264 -0.153302 5 6 0 -0.922115 2.843542 0.150352 6 6 0 -1.582517 1.520300 -0.111641 7 1 0 -1.364247 -0.594474 -0.278278 8 1 0 1.029963 -0.594157 0.280342 9 1 0 2.323196 1.553841 0.268678 10 1 0 1.081500 3.643217 0.432047 11 1 0 -1.087145 3.103775 1.218825 12 1 0 -2.657317 1.553636 -0.269748 13 1 0 -1.415463 3.642679 -0.436162 14 1 0 0.753141 3.101926 -1.222153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464687 0.000000 3 C 2.439055 1.342287 0.000000 4 C 2.881992 2.487635 1.501912 0.000000 5 C 2.487635 2.881993 2.542343 1.540430 0.000000 6 C 1.342287 2.439054 2.839622 2.542342 1.501913 7 H 1.087192 2.184666 3.383731 3.955412 3.492730 8 H 2.184666 1.087192 2.132529 3.492730 3.955412 9 H 3.446170 2.132269 1.086878 2.202559 3.494191 10 H 3.860048 3.330300 2.153534 1.107254 2.175615 11 H 3.046862 3.376146 3.031514 2.181058 1.112021 12 H 2.132269 3.446170 3.924329 3.494190 2.202560 13 H 3.330301 3.860048 3.449545 2.175615 1.107254 14 H 3.376146 3.046860 2.126717 1.112021 2.181058 6 7 8 9 10 6 C 0.000000 7 H 2.132529 0.000000 8 H 3.383730 2.458515 0.000000 9 H 3.924329 4.302517 2.507286 0.000000 10 H 3.449545 4.944114 4.240402 2.435978 0.000000 11 H 2.126717 3.999394 4.363210 3.864647 2.369185 12 H 1.086878 2.507286 4.302516 5.009531 4.340232 13 H 2.153535 4.240403 4.944114 4.340232 2.643598 14 H 3.031514 4.363211 3.999394 2.661619 1.771212 11 12 13 14 11 H 0.000000 12 H 2.661620 0.000000 13 H 1.771212 2.435979 0.000000 14 H 3.056965 3.864648 2.369186 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.271229 0.727909 0.080469 2 6 0 1.271228 -0.727910 -0.080468 3 6 0 0.120936 -1.418970 -0.048861 4 6 0 -1.202139 -0.747706 0.184843 5 6 0 -1.202139 0.747707 -0.184843 6 6 0 0.120938 1.418970 0.048860 7 1 0 2.235582 1.208216 0.226466 8 1 0 2.235580 -1.208217 -0.226469 9 1 0 0.087525 -2.499677 -0.159588 10 1 0 -2.001684 -1.266341 -0.378856 11 1 0 -1.461586 0.865655 -1.259722 12 1 0 0.087527 2.499677 0.159588 13 1 0 -2.001684 1.266342 0.378856 14 1 0 -1.461586 -0.865655 1.259722 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0836549 5.0086374 2.6464672 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07518 -0.95093 -0.94713 -0.79633 -0.75834 Alpha occ. eigenvalues -- -0.63244 -0.60672 -0.55673 -0.53172 -0.51210 Alpha occ. eigenvalues -- -0.48652 -0.46497 -0.42931 -0.41362 -0.41196 Alpha occ. eigenvalues -- -0.32410 Alpha virt. eigenvalues -- 0.02134 0.07994 0.14677 0.15496 0.17006 Alpha virt. eigenvalues -- 0.18073 0.20115 0.21097 0.21258 0.22117 Alpha virt. eigenvalues -- 0.22423 0.22950 0.23262 0.23622 0.24156 Alpha virt. eigenvalues -- 0.24175 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07518 -0.95093 -0.94713 -0.79633 -0.75834 1 1 C 1S 0.34927 0.41099 -0.26874 0.28002 -0.21038 2 1PX -0.12157 0.01921 0.11019 0.00447 -0.23643 3 1PY -0.04469 -0.07123 -0.18270 0.17507 0.24205 4 1PZ -0.01268 -0.00811 -0.00243 0.02987 0.01011 5 2 C 1S 0.34927 0.41099 0.26874 -0.28002 -0.21037 6 1PX -0.12157 0.01921 -0.11019 -0.00447 -0.23643 7 1PY 0.04469 0.07123 -0.18270 0.17507 -0.24205 8 1PZ 0.01268 0.00811 -0.00243 0.02987 -0.01011 9 3 C 1S 0.36466 0.07082 0.47015 -0.02809 0.36310 10 1PX 0.00565 0.23046 0.03380 -0.31085 -0.01527 11 1PY 0.12125 0.02926 0.00386 -0.01219 -0.14836 12 1PZ 0.01142 -0.01591 0.00727 0.05000 -0.01075 13 4 C 1S 0.37229 -0.39228 0.22978 0.36238 -0.14250 14 1PX 0.08397 0.07810 0.08283 -0.03391 0.18517 15 1PY 0.05429 -0.07261 -0.14036 -0.19053 -0.16074 16 1PZ -0.02389 0.01455 -0.00011 0.05629 -0.00515 17 5 C 1S 0.37229 -0.39228 -0.22978 -0.36238 -0.14250 18 1PX 0.08397 0.07810 -0.08283 0.03391 0.18517 19 1PY -0.05429 0.07261 -0.14036 -0.19053 0.16074 20 1PZ 0.02389 -0.01455 -0.00011 0.05629 0.00515 21 6 C 1S 0.36466 0.07082 -0.47015 0.02809 0.36310 22 1PX 0.00565 0.23046 -0.03380 0.31085 -0.01527 23 1PY -0.12125 -0.02926 0.00386 -0.01219 0.14836 24 1PZ -0.01142 0.01591 0.00727 0.05000 0.01075 25 7 H 1S 0.10391 0.18168 -0.11467 0.17471 -0.15801 26 8 H 1S 0.10391 0.18168 0.11467 -0.17471 -0.15801 27 9 H 1S 0.11482 0.01534 0.21442 -0.00145 0.25551 28 10 H 1S 0.13633 -0.19302 0.10724 0.21095 -0.09707 29 11 H 1S 0.14660 -0.17427 -0.10005 -0.20736 -0.08259 30 12 H 1S 0.11482 0.01534 -0.21442 0.00145 0.25551 31 13 H 1S 0.13633 -0.19302 -0.10725 -0.21095 -0.09707 32 14 H 1S 0.14660 -0.17427 0.10005 0.20736 -0.08259 6 7 8 9 10 O O O O O Eigenvalues -- -0.63244 -0.60672 -0.55673 -0.53172 -0.51210 1 1 C 1S -0.04094 -0.20920 0.11565 -0.00195 -0.03965 2 1PX -0.32149 -0.14079 0.16136 -0.22060 0.29784 3 1PY -0.18845 -0.10377 0.03916 0.33087 0.01679 4 1PZ -0.03529 0.02568 0.15474 0.04169 0.04530 5 2 C 1S -0.04094 0.20920 -0.11565 -0.00195 0.03965 6 1PX -0.32149 0.14079 -0.16136 -0.22060 -0.29784 7 1PY 0.18845 -0.10377 0.03916 -0.33087 0.01679 8 1PZ 0.03529 0.02568 0.15474 -0.04169 0.04530 9 3 C 1S -0.03063 -0.20395 0.12606 -0.02745 0.06118 10 1PX -0.01828 0.12294 0.03433 0.40122 0.02335 11 1PY 0.34721 0.17811 -0.07053 0.04386 0.46609 12 1PZ 0.03092 0.10278 0.16510 -0.07999 0.03261 13 4 C 1S -0.01649 0.15882 -0.09263 0.00266 0.04647 14 1PX 0.23738 -0.13170 0.17401 -0.28011 0.16769 15 1PY 0.14472 0.01455 0.13009 0.28189 -0.01810 16 1PZ -0.01270 0.31025 0.38936 -0.05214 -0.11717 17 5 C 1S -0.01649 -0.15882 0.09263 0.00266 -0.04647 18 1PX 0.23738 0.13170 -0.17401 -0.28011 -0.16769 19 1PY -0.14472 0.01455 0.13009 -0.28189 -0.01810 20 1PZ 0.01270 0.31025 0.38936 0.05214 -0.11717 21 6 C 1S -0.03063 0.20395 -0.12606 -0.02745 -0.06118 22 1PX -0.01828 -0.12294 -0.03433 0.40122 -0.02335 23 1PY -0.34721 0.17811 -0.07053 -0.04386 0.46609 24 1PZ -0.03092 0.10278 0.16510 0.07999 0.03261 25 7 H 1S -0.26170 -0.21542 0.18720 -0.03742 0.18070 26 8 H 1S -0.26170 0.21542 -0.18721 -0.03742 -0.18070 27 9 H 1S -0.24143 -0.23256 0.10342 -0.05360 -0.31624 28 10 H 1S -0.16306 0.02859 -0.31706 0.07129 -0.01687 29 11 H 1S -0.06582 -0.29265 -0.17929 -0.00803 0.08667 30 12 H 1S -0.24143 0.23256 -0.10342 -0.05360 0.31624 31 13 H 1S -0.16306 -0.02859 0.31706 0.07129 0.01687 32 14 H 1S -0.06582 0.29265 0.17929 -0.00803 -0.08667 11 12 13 14 15 O O O O O Eigenvalues -- -0.48652 -0.46497 -0.42931 -0.41362 -0.41196 1 1 C 1S -0.06572 -0.00488 -0.03304 -0.01170 -0.01109 2 1PX 0.23782 -0.01011 -0.29556 0.02738 -0.07483 3 1PY 0.27270 0.14437 0.01446 0.32686 -0.06646 4 1PZ 0.05065 -0.08847 -0.02155 0.06147 0.54124 5 2 C 1S -0.06572 -0.00488 0.03304 -0.01170 0.01109 6 1PX 0.23782 -0.01011 0.29556 0.02737 0.07483 7 1PY -0.27270 -0.14437 0.01446 -0.32686 -0.06650 8 1PZ -0.05065 0.08847 -0.02155 -0.06153 0.54123 9 3 C 1S 0.01141 -0.02650 0.02616 0.00310 -0.02375 10 1PX -0.09269 0.09910 -0.36444 -0.05673 0.03227 11 1PY 0.03119 0.03998 0.08591 0.30993 -0.05763 12 1PZ -0.00202 0.22093 0.07309 -0.00291 0.37218 13 4 C 1S 0.08629 -0.00596 0.01229 0.00239 -0.01456 14 1PX 0.30840 0.02556 0.38987 0.05546 -0.04404 15 1PY 0.36759 -0.09152 -0.02984 -0.38114 -0.04413 16 1PZ -0.04551 0.48272 -0.01739 -0.11161 -0.15237 17 5 C 1S 0.08629 -0.00596 -0.01229 0.00238 0.01456 18 1PX 0.30840 0.02556 -0.38987 0.05546 0.04405 19 1PY -0.36759 0.09152 -0.02984 0.38115 -0.04409 20 1PZ 0.04551 -0.48272 -0.01739 0.11163 -0.15235 21 6 C 1S 0.01141 -0.02650 -0.02616 0.00310 0.02375 22 1PX -0.09269 0.09910 0.36444 -0.05672 -0.03228 23 1PY -0.03119 -0.03998 0.08591 -0.30992 -0.05766 24 1PZ 0.00201 -0.22093 0.07309 0.00287 0.37218 25 7 H 1S 0.22440 0.03009 -0.24243 0.14810 -0.02751 26 8 H 1S 0.22439 0.03009 0.24243 0.14810 0.02753 27 9 H 1S -0.01813 -0.07125 -0.05370 -0.27221 0.00079 28 10 H 1S -0.23867 -0.17575 -0.20897 0.16666 0.10614 29 11 H 1S -0.07137 0.36238 0.07743 -0.06771 0.11892 30 12 H 1S -0.01813 -0.07125 0.05370 -0.27221 -0.00082 31 13 H 1S -0.23867 -0.17575 0.20897 0.16667 -0.10612 32 14 H 1S -0.07137 0.36238 -0.07743 -0.06770 -0.11892 16 17 18 19 20 O V V V V Eigenvalues -- -0.32410 0.02134 0.07994 0.14677 0.15496 1 1 C 1S -0.00151 0.00103 0.00032 -0.04316 0.01231 2 1PX 0.03037 0.04215 -0.05699 -0.01179 0.11572 3 1PY 0.04749 0.04452 -0.05951 0.20479 -0.01873 4 1PZ -0.41936 -0.41480 0.54850 0.00413 0.02016 5 2 C 1S -0.00151 -0.00104 0.00032 0.04316 0.01231 6 1PX 0.03037 -0.04215 -0.05699 0.01179 0.11572 7 1PY -0.04749 0.04452 0.05951 0.20479 0.01873 8 1PZ 0.41936 -0.41480 -0.54850 0.00413 -0.02016 9 3 C 1S 0.01015 0.00173 -0.00829 0.08881 -0.18859 10 1PX 0.04702 0.06790 0.02725 -0.11956 0.39924 11 1PY -0.04313 -0.05690 -0.04897 0.16494 -0.15517 12 1PZ 0.50396 0.54965 0.42511 0.07056 -0.04849 13 4 C 1S 0.01285 -0.02400 0.00914 0.11184 0.13872 14 1PX -0.01437 -0.00086 -0.00354 -0.12531 0.41386 15 1PY 0.04028 -0.04865 0.02001 0.57399 -0.12561 16 1PZ -0.16647 -0.01307 -0.00302 -0.07676 -0.07867 17 5 C 1S 0.01285 0.02400 0.00914 -0.11184 0.13872 18 1PX -0.01437 0.00086 -0.00354 0.12531 0.41386 19 1PY -0.04028 -0.04865 -0.02001 0.57399 0.12561 20 1PZ 0.16647 -0.01307 0.00302 -0.07676 0.07867 21 6 C 1S 0.01015 -0.00173 -0.00829 -0.08881 -0.18859 22 1PX 0.04702 -0.06791 0.02725 0.11956 0.39924 23 1PY 0.04313 -0.05690 0.04897 0.16494 0.15516 24 1PZ -0.50396 0.54965 -0.42511 0.07056 0.04849 25 7 H 1S -0.01082 0.01363 0.01830 -0.07503 -0.16273 26 8 H 1S -0.01082 -0.01363 0.01830 0.07503 -0.16273 27 9 H 1S -0.00314 -0.00764 0.00705 0.15720 0.00695 28 10 H 1S 0.08602 0.05956 0.04036 0.08591 0.14291 29 11 H 1S -0.15993 0.08547 -0.07688 -0.01972 0.06985 30 12 H 1S -0.00314 0.00764 0.00705 -0.15720 0.00696 31 13 H 1S 0.08602 -0.05956 0.04036 -0.08591 0.14291 32 14 H 1S -0.15993 -0.08547 -0.07688 0.01972 0.06985 21 22 23 24 25 V V V V V Eigenvalues -- 0.17006 0.18073 0.20115 0.21097 0.21258 1 1 C 1S -0.18596 -0.15578 0.06299 -0.16949 -0.04985 2 1PX 0.05149 -0.11379 -0.06036 0.32005 -0.29415 3 1PY 0.35282 0.42397 -0.02577 -0.10213 -0.00511 4 1PZ 0.05435 0.03676 0.01400 0.01538 -0.05763 5 2 C 1S 0.18596 0.15578 -0.06299 -0.16949 -0.04985 6 1PX -0.05149 0.11379 0.06036 0.32005 -0.29415 7 1PY 0.35282 0.42397 -0.02577 0.10213 0.00511 8 1PZ 0.05435 0.03676 0.01400 -0.01538 0.05763 9 3 C 1S 0.10622 -0.13953 -0.01502 0.23452 -0.28227 10 1PX -0.18768 0.33419 0.09111 0.13817 -0.07028 11 1PY 0.14792 0.02684 0.02007 0.30080 0.07567 12 1PZ 0.00215 -0.02530 -0.07174 -0.00348 -0.01943 13 4 C 1S -0.25658 0.10130 0.04420 -0.14669 -0.05435 14 1PX -0.26877 0.26724 0.21451 0.00391 0.16332 15 1PY -0.24379 -0.10138 0.07835 0.12507 0.05895 16 1PZ 0.20714 -0.11165 0.38259 0.21964 0.18881 17 5 C 1S 0.25658 -0.10130 -0.04420 -0.14669 -0.05435 18 1PX 0.26877 -0.26724 -0.21451 0.00391 0.16331 19 1PY -0.24379 -0.10138 0.07835 -0.12507 -0.05895 20 1PZ 0.20714 -0.11165 0.38259 -0.21964 -0.18881 21 6 C 1S -0.10622 0.13953 0.01502 0.23452 -0.28227 22 1PX 0.18768 -0.33419 -0.09111 0.13817 -0.07028 23 1PY 0.14792 0.02684 0.02007 -0.30080 -0.07567 24 1PZ 0.00215 -0.02530 -0.07174 0.00348 0.01943 25 7 H 1S -0.08288 0.04904 0.01336 -0.10605 0.29889 26 8 H 1S 0.08288 -0.04904 -0.01336 -0.10605 0.29889 27 9 H 1S 0.06652 0.17844 0.02595 0.10656 0.27639 28 10 H 1S 0.00338 0.00061 0.37031 0.27436 0.26538 29 11 H 1S 0.12341 -0.10246 0.37281 -0.10147 -0.10964 30 12 H 1S -0.06652 -0.17844 -0.02595 0.10656 0.27639 31 13 H 1S -0.00338 -0.00061 -0.37031 0.27436 0.26538 32 14 H 1S -0.12341 0.10246 -0.37281 -0.10147 -0.10964 26 27 28 29 30 V V V V V Eigenvalues -- 0.22117 0.22423 0.22950 0.23262 0.23622 1 1 C 1S 0.37810 -0.15443 0.11242 0.27847 -0.00556 2 1PX -0.07961 0.01414 0.09922 0.12318 -0.15774 3 1PY 0.13419 -0.08539 0.10611 -0.07896 0.15172 4 1PZ 0.01053 0.01381 0.01885 0.00101 0.00740 5 2 C 1S -0.37810 -0.15443 0.11242 -0.27847 0.00556 6 1PX 0.07961 0.01414 0.09922 -0.12318 0.15774 7 1PY 0.13419 0.08539 -0.10611 -0.07896 0.15172 8 1PZ 0.01053 -0.01381 -0.01885 0.00101 0.00740 9 3 C 1S 0.30311 -0.04372 -0.20078 -0.14097 0.21758 10 1PX 0.20361 0.09289 0.01830 0.11646 0.13164 11 1PY 0.04715 0.24814 0.23474 0.25061 -0.15874 12 1PZ -0.01215 0.06657 0.01294 0.01622 -0.02863 13 4 C 1S -0.18518 -0.14313 0.24016 0.19545 0.32706 14 1PX 0.03034 -0.02059 -0.12235 -0.10538 -0.17991 15 1PY -0.01213 -0.02762 -0.14485 -0.11477 0.01859 16 1PZ -0.03920 -0.35376 0.05765 0.02119 0.04395 17 5 C 1S 0.18518 -0.14313 0.24016 -0.19545 -0.32706 18 1PX -0.03034 -0.02059 -0.12235 0.10538 0.17992 19 1PY -0.01213 0.02762 0.14485 -0.11477 0.01859 20 1PZ -0.03920 0.35376 -0.05765 0.02119 0.04395 21 6 C 1S -0.30311 -0.04372 -0.20078 0.14097 -0.21758 22 1PX -0.20361 0.09289 0.01830 -0.11646 -0.13164 23 1PY 0.04715 -0.24814 -0.23474 0.25061 -0.15874 24 1PZ -0.01215 -0.06657 -0.01294 0.01622 -0.02863 25 7 H 1S -0.28650 0.13021 -0.20221 -0.26095 0.06266 26 8 H 1S 0.28650 0.13021 -0.20221 0.26095 -0.06266 27 9 H 1S -0.18395 0.25535 0.34763 0.31010 -0.26490 28 10 H 1S 0.12759 -0.11081 -0.24822 -0.22051 -0.27215 29 11 H 1S -0.16670 0.38816 -0.22290 0.16952 0.26749 30 12 H 1S 0.18395 0.25535 0.34763 -0.31010 0.26490 31 13 H 1S -0.12759 -0.11081 -0.24822 0.22051 0.27215 32 14 H 1S 0.16669 0.38816 -0.22290 -0.16952 -0.26749 31 32 V V Eigenvalues -- 0.24156 0.24175 1 1 C 1S 0.06497 -0.30137 2 1PX -0.43904 -0.05440 3 1PY -0.15060 -0.22839 4 1PZ -0.04798 -0.03596 5 2 C 1S -0.06495 -0.30137 6 1PX 0.43905 -0.05437 7 1PY -0.15061 0.22838 8 1PZ -0.04798 0.03596 9 3 C 1S 0.13316 0.12244 10 1PX 0.07122 0.26145 11 1PY 0.30252 -0.01038 12 1PZ 0.02413 -0.03585 13 4 C 1S -0.09471 0.23940 14 1PX -0.11197 -0.07301 15 1PY -0.04854 -0.13454 16 1PZ 0.00105 0.04991 17 5 C 1S 0.09469 0.23941 18 1PX 0.11198 -0.07300 19 1PY -0.04855 0.13453 20 1PZ 0.00105 -0.04991 21 6 C 1S -0.13317 0.12243 22 1PX -0.07123 0.26144 23 1PY 0.30252 0.01040 24 1PZ 0.02413 0.03585 25 7 H 1S 0.33662 0.32061 26 8 H 1S -0.33664 0.32059 27 9 H 1S 0.15644 -0.08205 28 10 H 1S -0.01998 -0.19594 29 11 H 1S -0.03267 -0.19205 30 12 H 1S -0.15643 -0.08206 31 13 H 1S 0.02000 -0.19594 32 14 H 1S 0.03268 -0.19205 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10378 2 1PX 0.06272 1.04217 3 1PY 0.02539 0.03100 0.99237 4 1PZ 0.00589 0.00723 -0.00240 1.02860 5 2 C 1S 0.26152 -0.01145 -0.47043 -0.05193 1.10378 6 1PX -0.01144 0.08343 0.00187 0.00491 0.06272 7 1PY 0.47043 -0.00187 -0.66740 -0.10345 -0.02539 8 1PZ 0.05193 -0.00491 -0.10345 0.25521 -0.00589 9 3 C 1S 0.00145 0.00692 0.00457 -0.00218 0.32144 10 1PX -0.00210 0.00874 0.01903 0.00817 0.42638 11 1PY -0.01014 -0.00912 0.01603 0.00568 0.27206 12 1PZ -0.00254 -0.01096 0.00030 -0.00942 -0.00976 13 4 C 1S -0.02508 0.01515 0.01627 -0.01731 0.00014 14 1PX -0.02167 0.00153 0.02823 0.00121 -0.00919 15 1PY -0.00858 0.01957 -0.01547 -0.03519 -0.00282 16 1PZ 0.00872 -0.00559 -0.00469 -0.00231 -0.00258 17 5 C 1S 0.00014 0.01143 0.00315 0.00680 -0.02508 18 1PX -0.00919 0.02709 -0.01493 0.01046 -0.02167 19 1PY 0.00282 0.01784 0.00774 -0.00040 0.00858 20 1PZ 0.00258 0.00972 0.00804 -0.06767 -0.00872 21 6 C 1S 0.32144 -0.44509 0.25149 -0.00876 0.00145 22 1PX 0.42638 -0.40254 0.33516 -0.09375 -0.00210 23 1PY -0.27206 0.33575 -0.06076 -0.08029 0.01014 24 1PZ 0.00976 -0.09522 -0.07994 0.93344 0.00254 25 7 H 1S 0.57198 0.70721 0.35423 0.10617 -0.01845 26 8 H 1S -0.01845 0.00236 0.02391 -0.00362 0.57198 27 9 H 1S 0.04853 -0.00219 -0.07672 -0.01204 -0.01903 28 10 H 1S 0.00739 -0.00416 -0.00365 0.00823 0.03141 29 11 H 1S 0.01124 -0.02342 -0.00253 0.10670 0.00326 30 12 H 1S -0.01903 0.01911 -0.00718 0.00103 0.04853 31 13 H 1S 0.03141 -0.02962 0.02997 -0.06735 0.00739 32 14 H 1S 0.00326 -0.00082 -0.00249 0.00505 0.01124 6 7 8 9 10 6 1PX 1.04217 7 1PY -0.03100 0.99237 8 1PZ -0.00723 -0.00240 1.02860 9 3 C 1S -0.44509 -0.25149 0.00876 1.11357 10 1PX -0.40254 -0.33516 0.09375 -0.01198 0.97398 11 1PY -0.33575 -0.06076 -0.08029 -0.06106 0.00704 12 1PZ 0.09522 -0.07995 0.93344 -0.00692 -0.00202 13 4 C 1S 0.01143 -0.00315 -0.00680 0.23048 -0.37054 14 1PX 0.02709 0.01493 -0.01046 0.43374 -0.53484 15 1PY -0.01784 0.00774 -0.00040 -0.19616 0.29324 16 1PZ -0.00972 0.00804 -0.06767 -0.08581 0.13172 17 5 C 1S 0.01515 -0.01627 0.01731 0.00131 -0.00096 18 1PX 0.00153 -0.02823 -0.00121 -0.00705 0.01102 19 1PY -0.01957 -0.01547 -0.03519 0.00397 -0.01418 20 1PZ 0.00559 -0.00469 -0.00231 0.00650 -0.00096 21 6 C 1S 0.00692 -0.00457 0.00218 -0.02368 0.00799 22 1PX 0.00874 -0.01903 -0.00817 0.00799 -0.01988 23 1PY 0.00912 0.01603 0.00568 0.01735 -0.00260 24 1PZ 0.01096 0.00030 -0.00942 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1S 0.00000 1.08233 18 1PX 0.00000 0.00000 1.03799 19 1PY 0.00000 0.00000 0.00000 1.00232 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.13444 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.11357 22 1PX 0.00000 0.97398 23 1PY 0.00000 0.00000 1.05069 24 1PZ 0.00000 0.00000 0.00000 0.99191 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.85855 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.85855 27 9 H 1S 0.00000 0.86605 28 10 H 1S 0.00000 0.00000 0.86505 29 11 H 1S 0.00000 0.00000 0.00000 0.85621 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86605 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 31 13 H 1S 0.86505 32 14 H 1S 0.00000 0.85621 Gross orbital populations: 1 1 1 C 1S 1.10378 2 1PX 1.04217 3 1PY 0.99237 4 1PZ 1.02860 5 2 C 1S 1.10378 6 1PX 1.04217 7 1PY 0.99237 8 1PZ 1.02860 9 3 C 1S 1.11357 10 1PX 0.97398 11 1PY 1.05069 12 1PZ 0.99191 13 4 C 1S 1.08233 14 1PX 1.03799 15 1PY 1.00232 16 1PZ 1.13444 17 5 C 1S 1.08233 18 1PX 1.03799 19 1PY 1.00232 20 1PZ 1.13444 21 6 C 1S 1.11357 22 1PX 0.97398 23 1PY 1.05069 24 1PZ 0.99191 25 7 H 1S 0.85855 26 8 H 1S 0.85855 27 9 H 1S 0.86605 28 10 H 1S 0.86505 29 11 H 1S 0.85621 30 12 H 1S 0.86605 31 13 H 1S 0.86505 32 14 H 1S 0.85621 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166910 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.166910 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.130148 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.257079 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.257079 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.130148 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858552 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858552 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.866052 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865050 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.856209 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866052 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.865050 0.000000 14 H 0.000000 0.856209 Mulliken charges: 1 1 C -0.166910 2 C -0.166910 3 C -0.130148 4 C -0.257079 5 C -0.257079 6 C -0.130148 7 H 0.141448 8 H 0.141448 9 H 0.133948 10 H 0.134950 11 H 0.143791 12 H 0.133948 13 H 0.134950 14 H 0.143791 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025461 2 C -0.025461 3 C 0.003800 4 C 0.021662 5 C 0.021662 6 C 0.003800 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7499 Y= 0.0000 Z= 0.0000 Tot= 0.7499 N-N= 1.329125445968D+02 E-N=-2.262894489113D+02 KE=-1.967734309173D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.075179 -1.083095 2 O -0.950934 -0.960665 3 O -0.947127 -0.948065 4 O -0.796331 -0.790578 5 O -0.758337 -0.750700 6 O -0.632443 -0.618349 7 O -0.606717 -0.625545 8 O -0.556727 -0.567557 9 O -0.531722 -0.461634 10 O -0.512104 -0.499107 11 O -0.486521 -0.475865 12 O -0.464966 -0.475961 13 O -0.429310 -0.414617 14 O -0.413619 -0.410165 15 O -0.411964 -0.412552 16 O -0.324101 -0.344217 17 V 0.021339 -0.265262 18 V 0.079941 -0.225135 19 V 0.146770 -0.177282 20 V 0.154959 -0.185528 21 V 0.170063 -0.184989 22 V 0.180730 -0.164223 23 V 0.201152 -0.229346 24 V 0.210967 -0.180666 25 V 0.212582 -0.222987 26 V 0.221167 -0.228026 27 V 0.224230 -0.209703 28 V 0.229500 -0.228404 29 V 0.232621 -0.218936 30 V 0.236219 -0.211647 31 V 0.241558 -0.159646 32 V 0.241752 -0.195368 Total kinetic energy from orbitals=-1.967734309173D+01 1|1| IMPERIAL COLLEGE-CHWS-274|FOpt|RPM6|ZDO|C6H8|JA1915|31-Oct-2017|0 ||# opt=(calcfc,noeigen) freq pm6 geom=connectivity integral=grid=ultr afine pop=full gfprint||Title Card Required||0,1|C,-0.8907779639,0.369 9816515,-0.1120316159|C,0.5565678294,0.3700911465,0.1126856679|C,1.248 3934352,1.5203555159,0.110620197|C,0.5880905367,2.8432636739,-0.153302 1122|C,-0.9221145283,2.8435423749,0.1503524599|C,-1.5825169553,1.52030 01211,-0.1116408825|H,-1.3642465348,-0.5944743414,-0.278278253|H,1.029 9626246,-0.5941571182,0.2803415734|H,2.323195668,1.5538409758,0.268677 7389|H,1.0814998485,3.6432170904,0.432046744|H,-1.0871450748,3.1037750 454,1.2188253201|H,-2.6573166758,1.5536360005,-0.2697478365|H,-1.41546 32443,3.6426791884,-0.4361616609|H,0.7531411749,3.1019262153,-1.222153 0302||Version=EM64W-G09RevD.01|State=1-A|HF=0.0310462|RMSD=6.962e-009| RMSF=2.926e-005|Dipole=0.0000109,0.2950292,-0.000214|PG=C01 [X(C6H8)]| |@ I WISH TO HAVE NO CONNECTION WITH ANY SHIP THAT DOES NOT SAIL FAST, FOR I INTEND TO GO IN HARM'S WAY. -- JOHN PAUL JONES, USN 1747-1792 Job cpu time: 0 days 0 hours 3 minutes 41.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 31 16:18:48 2017. 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\ja1915\dialkenecyclohexaneoptimisation.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.8907779639,0.3699816515,-0.1120316159 C,0,0.5565678294,0.3700911465,0.1126856679 C,0,1.2483934352,1.5203555159,0.110620197 C,0,0.5880905367,2.8432636739,-0.1533021122 C,0,-0.9221145283,2.8435423749,0.1503524599 C,0,-1.5825169553,1.5203001211,-0.1116408825 H,0,-1.3642465348,-0.5944743414,-0.278278253 H,0,1.0299626246,-0.5941571182,0.2803415734 H,0,2.323195668,1.5538409758,0.2686777389 H,0,1.0814998485,3.6432170904,0.432046744 H,0,-1.0871450748,3.1037750454,1.2188253201 H,0,-2.6573166758,1.5536360005,-0.2697478365 H,0,-1.4154632443,3.6426791884,-0.4361616609 H,0,0.7531411749,3.1019262153,-1.2221530302 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4647 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3423 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0872 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3423 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0872 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5019 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0869 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.5404 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.1073 calculate D2E/DX2 analytically ! ! R10 R(4,14) 1.112 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5019 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.112 calculate D2E/DX2 analytically ! ! R13 R(5,13) 1.1073 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0869 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.6061 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 116.9921 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 122.4016 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.6062 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 116.9921 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 122.4016 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.9032 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 122.4022 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 115.6692 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 113.3618 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 110.3377 calculate D2E/DX2 analytically ! ! A12 A(3,4,14) 107.9708 calculate D2E/DX2 analytically ! ! A13 A(5,4,10) 109.4225 calculate D2E/DX2 analytically ! ! A14 A(5,4,14) 109.5689 calculate D2E/DX2 analytically ! ! A15 A(10,4,14) 105.8986 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 113.3617 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 109.5689 calculate D2E/DX2 analytically ! ! A18 A(4,5,13) 109.4225 calculate D2E/DX2 analytically ! ! A19 A(6,5,11) 107.9708 calculate D2E/DX2 analytically ! ! A20 A(6,5,13) 110.3377 calculate D2E/DX2 analytically ! ! A21 A(11,5,13) 105.8987 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 121.9032 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 122.4022 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 115.6692 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -10.6632 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 169.1987 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 169.199 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -10.9391 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.5687 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.6537 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 178.5768 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.4917 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.5688 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) -179.6536 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 178.577 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,9) 0.4921 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 23.4448 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) 146.5662 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,14) -98.1338 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,5) -158.3492 calculate D2E/DX2 analytically ! ! D17 D(9,3,4,10) -35.2278 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,14) 80.0722 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) -32.6857 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,11) 87.9935 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,13) -156.3096 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,6) -156.3095 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,11) -35.6303 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,13) 80.0667 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,6) 87.9935 calculate D2E/DX2 analytically ! ! D26 D(14,4,5,11) -151.3272 calculate D2E/DX2 analytically ! ! D27 D(14,4,5,13) -35.6303 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,1) 23.4446 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,12) -158.3492 calculate D2E/DX2 analytically ! ! D30 D(11,5,6,1) -98.1339 calculate D2E/DX2 analytically ! ! D31 D(11,5,6,12) 80.0723 calculate D2E/DX2 analytically ! ! D32 D(13,5,6,1) 146.566 calculate D2E/DX2 analytically ! ! D33 D(13,5,6,12) -35.2278 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.890778 0.369982 -0.112032 2 6 0 0.556568 0.370091 0.112686 3 6 0 1.248393 1.520356 0.110620 4 6 0 0.588091 2.843264 -0.153302 5 6 0 -0.922115 2.843542 0.150352 6 6 0 -1.582517 1.520300 -0.111641 7 1 0 -1.364247 -0.594474 -0.278278 8 1 0 1.029963 -0.594157 0.280342 9 1 0 2.323196 1.553841 0.268678 10 1 0 1.081500 3.643217 0.432047 11 1 0 -1.087145 3.103775 1.218825 12 1 0 -2.657317 1.553636 -0.269748 13 1 0 -1.415463 3.642679 -0.436162 14 1 0 0.753141 3.101926 -1.222153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464687 0.000000 3 C 2.439055 1.342287 0.000000 4 C 2.881992 2.487635 1.501912 0.000000 5 C 2.487635 2.881993 2.542343 1.540430 0.000000 6 C 1.342287 2.439054 2.839622 2.542342 1.501913 7 H 1.087192 2.184666 3.383731 3.955412 3.492730 8 H 2.184666 1.087192 2.132529 3.492730 3.955412 9 H 3.446170 2.132269 1.086878 2.202559 3.494191 10 H 3.860048 3.330300 2.153534 1.107254 2.175615 11 H 3.046862 3.376146 3.031514 2.181058 1.112021 12 H 2.132269 3.446170 3.924329 3.494190 2.202560 13 H 3.330301 3.860048 3.449545 2.175615 1.107254 14 H 3.376146 3.046860 2.126717 1.112021 2.181058 6 7 8 9 10 6 C 0.000000 7 H 2.132529 0.000000 8 H 3.383730 2.458515 0.000000 9 H 3.924329 4.302517 2.507286 0.000000 10 H 3.449545 4.944114 4.240402 2.435978 0.000000 11 H 2.126717 3.999394 4.363210 3.864647 2.369185 12 H 1.086878 2.507286 4.302516 5.009531 4.340232 13 H 2.153535 4.240403 4.944114 4.340232 2.643598 14 H 3.031514 4.363211 3.999394 2.661619 1.771212 11 12 13 14 11 H 0.000000 12 H 2.661620 0.000000 13 H 1.771212 2.435979 0.000000 14 H 3.056965 3.864648 2.369186 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.271229 0.727909 0.080469 2 6 0 1.271228 -0.727910 -0.080468 3 6 0 0.120936 -1.418970 -0.048861 4 6 0 -1.202139 -0.747706 0.184843 5 6 0 -1.202139 0.747707 -0.184843 6 6 0 0.120938 1.418970 0.048860 7 1 0 2.235582 1.208216 0.226466 8 1 0 2.235580 -1.208217 -0.226469 9 1 0 0.087525 -2.499677 -0.159588 10 1 0 -2.001684 -1.266341 -0.378856 11 1 0 -1.461586 0.865655 -1.259722 12 1 0 0.087527 2.499677 0.159588 13 1 0 -2.001684 1.266342 0.378856 14 1 0 -1.461586 -0.865655 1.259722 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0836549 5.0086374 2.6464672 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.402274954531 1.375547881387 0.152064489844 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 2.402273276845 -1.375550015443 -0.152062706567 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 0.228536573827 -2.681464991155 -0.092333672165 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 -2.271712751948 -1.412958822808 0.349302441056 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -2.271712600299 1.412960944193 -0.349302159011 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 0.228538990982 2.681464648656 0.092332417564 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 4.224637333944 2.283196570194 0.427957853200 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 4.224634711394 -2.283198447479 -0.427963520353 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 0.165398510384 -4.723704258470 -0.301577711533 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -3.782634755564 -2.393037467042 -0.715933277069 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 -2.761997851452 1.635851478017 -2.380529526956 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 0.165402988758 4.723704038339 0.301577819558 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 -3.782633997453 2.393040192682 0.715933721470 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -2.761997603640 -1.635849975221 2.380529777355 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9125445968 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\dialkenecyclohexaneoptimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.310461922434E-01 A.U. after 2 cycles NFock= 1 Conv=0.93D-09 -V/T= 1.0016 Range of M.O.s used for correlation: 1 32 NBasis= 32 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 32 NOA= 16 NOB= 16 NVA= 16 NVB= 16 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876893. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 45 RMS=2.98D-01 Max=3.19D+00 NDo= 45 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=4.16D-02 Max=2.12D-01 NDo= 45 LinEq1: Iter= 2 NonCon= 45 RMS=8.19D-03 Max=4.85D-02 NDo= 45 LinEq1: Iter= 3 NonCon= 45 RMS=1.02D-03 Max=6.80D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 45 RMS=8.36D-05 Max=4.05D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 45 RMS=1.32D-05 Max=6.00D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 45 RMS=1.67D-06 Max=6.22D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 27 RMS=2.15D-07 Max=1.13D-06 NDo= 45 LinEq1: Iter= 8 NonCon= 1 RMS=2.66D-08 Max=1.11D-07 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=1.19D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 45.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07518 -0.95093 -0.94713 -0.79633 -0.75834 Alpha occ. eigenvalues -- -0.63244 -0.60672 -0.55673 -0.53172 -0.51210 Alpha occ. eigenvalues -- -0.48652 -0.46497 -0.42931 -0.41362 -0.41196 Alpha occ. eigenvalues -- -0.32410 Alpha virt. eigenvalues -- 0.02134 0.07994 0.14677 0.15496 0.17006 Alpha virt. eigenvalues -- 0.18073 0.20115 0.21097 0.21258 0.22117 Alpha virt. eigenvalues -- 0.22423 0.22950 0.23262 0.23622 0.24156 Alpha virt. eigenvalues -- 0.24175 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07518 -0.95093 -0.94713 -0.79633 -0.75834 1 1 C 1S 0.34927 0.41099 -0.26874 0.28002 -0.21038 2 1PX -0.12157 0.01921 0.11019 0.00447 -0.23643 3 1PY -0.04469 -0.07123 -0.18270 0.17507 0.24205 4 1PZ -0.01268 -0.00811 -0.00243 0.02987 0.01011 5 2 C 1S 0.34927 0.41099 0.26874 -0.28002 -0.21038 6 1PX -0.12157 0.01921 -0.11019 -0.00447 -0.23643 7 1PY 0.04469 0.07123 -0.18270 0.17507 -0.24205 8 1PZ 0.01268 0.00811 -0.00243 0.02987 -0.01011 9 3 C 1S 0.36466 0.07082 0.47015 -0.02809 0.36310 10 1PX 0.00565 0.23046 0.03380 -0.31085 -0.01527 11 1PY 0.12125 0.02926 0.00386 -0.01219 -0.14836 12 1PZ 0.01142 -0.01591 0.00727 0.05000 -0.01075 13 4 C 1S 0.37229 -0.39228 0.22978 0.36238 -0.14250 14 1PX 0.08397 0.07810 0.08283 -0.03391 0.18517 15 1PY 0.05429 -0.07261 -0.14036 -0.19053 -0.16074 16 1PZ -0.02389 0.01455 -0.00011 0.05629 -0.00515 17 5 C 1S 0.37229 -0.39228 -0.22978 -0.36238 -0.14250 18 1PX 0.08397 0.07810 -0.08283 0.03391 0.18517 19 1PY -0.05429 0.07261 -0.14036 -0.19053 0.16074 20 1PZ 0.02389 -0.01455 -0.00011 0.05629 0.00515 21 6 C 1S 0.36466 0.07082 -0.47015 0.02809 0.36310 22 1PX 0.00565 0.23046 -0.03380 0.31085 -0.01527 23 1PY -0.12125 -0.02926 0.00386 -0.01219 0.14836 24 1PZ -0.01142 0.01591 0.00727 0.05000 0.01075 25 7 H 1S 0.10391 0.18168 -0.11467 0.17471 -0.15801 26 8 H 1S 0.10391 0.18168 0.11467 -0.17471 -0.15801 27 9 H 1S 0.11482 0.01534 0.21442 -0.00145 0.25551 28 10 H 1S 0.13633 -0.19302 0.10724 0.21095 -0.09707 29 11 H 1S 0.14660 -0.17427 -0.10005 -0.20736 -0.08259 30 12 H 1S 0.11482 0.01534 -0.21442 0.00145 0.25551 31 13 H 1S 0.13633 -0.19302 -0.10725 -0.21095 -0.09707 32 14 H 1S 0.14660 -0.17427 0.10005 0.20736 -0.08259 6 7 8 9 10 O O O O O Eigenvalues -- -0.63244 -0.60672 -0.55673 -0.53172 -0.51210 1 1 C 1S -0.04094 -0.20920 0.11565 -0.00195 -0.03965 2 1PX -0.32149 -0.14079 0.16136 -0.22060 0.29784 3 1PY -0.18845 -0.10377 0.03916 0.33087 0.01679 4 1PZ -0.03529 0.02568 0.15474 0.04169 0.04530 5 2 C 1S -0.04094 0.20920 -0.11565 -0.00195 0.03965 6 1PX -0.32149 0.14079 -0.16136 -0.22060 -0.29784 7 1PY 0.18845 -0.10377 0.03916 -0.33087 0.01679 8 1PZ 0.03529 0.02568 0.15474 -0.04169 0.04530 9 3 C 1S -0.03063 -0.20395 0.12606 -0.02745 0.06118 10 1PX -0.01828 0.12294 0.03433 0.40122 0.02335 11 1PY 0.34721 0.17811 -0.07053 0.04386 0.46609 12 1PZ 0.03092 0.10278 0.16510 -0.07999 0.03261 13 4 C 1S -0.01649 0.15882 -0.09263 0.00266 0.04647 14 1PX 0.23738 -0.13170 0.17401 -0.28011 0.16769 15 1PY 0.14472 0.01455 0.13009 0.28189 -0.01810 16 1PZ -0.01270 0.31025 0.38936 -0.05214 -0.11717 17 5 C 1S -0.01649 -0.15882 0.09263 0.00266 -0.04647 18 1PX 0.23738 0.13170 -0.17401 -0.28011 -0.16769 19 1PY -0.14472 0.01455 0.13009 -0.28189 -0.01810 20 1PZ 0.01270 0.31025 0.38936 0.05214 -0.11717 21 6 C 1S -0.03063 0.20395 -0.12606 -0.02745 -0.06118 22 1PX -0.01828 -0.12294 -0.03433 0.40122 -0.02335 23 1PY -0.34721 0.17811 -0.07053 -0.04386 0.46609 24 1PZ -0.03092 0.10278 0.16510 0.07999 0.03261 25 7 H 1S -0.26170 -0.21542 0.18720 -0.03742 0.18070 26 8 H 1S -0.26170 0.21542 -0.18721 -0.03742 -0.18070 27 9 H 1S -0.24143 -0.23256 0.10342 -0.05360 -0.31624 28 10 H 1S -0.16306 0.02859 -0.31706 0.07129 -0.01687 29 11 H 1S -0.06582 -0.29265 -0.17929 -0.00803 0.08667 30 12 H 1S -0.24143 0.23256 -0.10342 -0.05360 0.31624 31 13 H 1S -0.16306 -0.02859 0.31706 0.07129 0.01687 32 14 H 1S -0.06582 0.29265 0.17929 -0.00803 -0.08667 11 12 13 14 15 O O O O O Eigenvalues -- -0.48652 -0.46497 -0.42931 -0.41362 -0.41196 1 1 C 1S -0.06572 -0.00488 -0.03304 -0.01170 -0.01109 2 1PX 0.23782 -0.01011 -0.29556 0.02738 -0.07483 3 1PY 0.27270 0.14437 0.01446 0.32686 -0.06646 4 1PZ 0.05065 -0.08847 -0.02155 0.06147 0.54123 5 2 C 1S -0.06572 -0.00488 0.03304 -0.01170 0.01109 6 1PX 0.23782 -0.01011 0.29556 0.02737 0.07483 7 1PY -0.27270 -0.14437 0.01446 -0.32686 -0.06650 8 1PZ -0.05065 0.08847 -0.02155 -0.06153 0.54123 9 3 C 1S 0.01141 -0.02650 0.02616 0.00310 -0.02375 10 1PX -0.09269 0.09910 -0.36444 -0.05673 0.03227 11 1PY 0.03119 0.03998 0.08591 0.30993 -0.05763 12 1PZ -0.00202 0.22093 0.07309 -0.00291 0.37218 13 4 C 1S 0.08629 -0.00596 0.01229 0.00239 -0.01456 14 1PX 0.30840 0.02556 0.38987 0.05546 -0.04404 15 1PY 0.36759 -0.09152 -0.02984 -0.38114 -0.04413 16 1PZ -0.04551 0.48272 -0.01739 -0.11161 -0.15237 17 5 C 1S 0.08629 -0.00596 -0.01229 0.00238 0.01456 18 1PX 0.30840 0.02556 -0.38987 0.05546 0.04405 19 1PY -0.36759 0.09152 -0.02984 0.38115 -0.04409 20 1PZ 0.04551 -0.48272 -0.01739 0.11163 -0.15235 21 6 C 1S 0.01141 -0.02650 -0.02616 0.00310 0.02375 22 1PX -0.09269 0.09910 0.36444 -0.05672 -0.03228 23 1PY -0.03119 -0.03998 0.08591 -0.30992 -0.05766 24 1PZ 0.00201 -0.22093 0.07309 0.00287 0.37218 25 7 H 1S 0.22440 0.03009 -0.24243 0.14810 -0.02751 26 8 H 1S 0.22439 0.03009 0.24243 0.14810 0.02753 27 9 H 1S -0.01813 -0.07125 -0.05370 -0.27221 0.00079 28 10 H 1S -0.23867 -0.17575 -0.20897 0.16666 0.10614 29 11 H 1S -0.07137 0.36238 0.07743 -0.06771 0.11892 30 12 H 1S -0.01813 -0.07125 0.05370 -0.27221 -0.00082 31 13 H 1S -0.23867 -0.17575 0.20897 0.16667 -0.10612 32 14 H 1S -0.07137 0.36238 -0.07743 -0.06770 -0.11892 16 17 18 19 20 O V V V V Eigenvalues -- -0.32410 0.02134 0.07994 0.14677 0.15496 1 1 C 1S -0.00151 0.00103 0.00032 -0.04316 0.01231 2 1PX 0.03037 0.04215 -0.05699 -0.01179 0.11572 3 1PY 0.04749 0.04452 -0.05951 0.20479 -0.01873 4 1PZ -0.41936 -0.41480 0.54850 0.00413 0.02016 5 2 C 1S -0.00151 -0.00104 0.00032 0.04316 0.01231 6 1PX 0.03037 -0.04215 -0.05699 0.01179 0.11572 7 1PY -0.04749 0.04452 0.05951 0.20479 0.01873 8 1PZ 0.41936 -0.41480 -0.54850 0.00413 -0.02016 9 3 C 1S 0.01015 0.00173 -0.00829 0.08881 -0.18859 10 1PX 0.04702 0.06790 0.02725 -0.11956 0.39924 11 1PY -0.04313 -0.05690 -0.04897 0.16494 -0.15517 12 1PZ 0.50396 0.54965 0.42511 0.07056 -0.04849 13 4 C 1S 0.01285 -0.02400 0.00914 0.11184 0.13872 14 1PX -0.01437 -0.00086 -0.00354 -0.12531 0.41386 15 1PY 0.04028 -0.04865 0.02001 0.57399 -0.12561 16 1PZ -0.16647 -0.01307 -0.00302 -0.07676 -0.07867 17 5 C 1S 0.01285 0.02400 0.00914 -0.11184 0.13872 18 1PX -0.01437 0.00086 -0.00354 0.12531 0.41386 19 1PY -0.04028 -0.04865 -0.02001 0.57399 0.12561 20 1PZ 0.16647 -0.01307 0.00302 -0.07676 0.07867 21 6 C 1S 0.01015 -0.00173 -0.00829 -0.08881 -0.18859 22 1PX 0.04702 -0.06791 0.02725 0.11956 0.39924 23 1PY 0.04313 -0.05690 0.04897 0.16494 0.15516 24 1PZ -0.50396 0.54965 -0.42511 0.07056 0.04849 25 7 H 1S -0.01082 0.01363 0.01830 -0.07503 -0.16273 26 8 H 1S -0.01082 -0.01363 0.01830 0.07503 -0.16273 27 9 H 1S -0.00314 -0.00764 0.00705 0.15720 0.00695 28 10 H 1S 0.08602 0.05956 0.04036 0.08591 0.14291 29 11 H 1S -0.15993 0.08547 -0.07688 -0.01972 0.06985 30 12 H 1S -0.00314 0.00764 0.00705 -0.15720 0.00696 31 13 H 1S 0.08602 -0.05956 0.04036 -0.08591 0.14291 32 14 H 1S -0.15993 -0.08547 -0.07688 0.01972 0.06985 21 22 23 24 25 V V V V V Eigenvalues -- 0.17006 0.18073 0.20115 0.21097 0.21258 1 1 C 1S -0.18596 -0.15578 0.06299 -0.16949 -0.04985 2 1PX 0.05149 -0.11379 -0.06036 0.32005 -0.29415 3 1PY 0.35282 0.42397 -0.02577 -0.10213 -0.00511 4 1PZ 0.05435 0.03676 0.01400 0.01538 -0.05763 5 2 C 1S 0.18596 0.15578 -0.06299 -0.16949 -0.04985 6 1PX -0.05149 0.11379 0.06036 0.32005 -0.29415 7 1PY 0.35282 0.42397 -0.02577 0.10213 0.00511 8 1PZ 0.05435 0.03676 0.01400 -0.01538 0.05763 9 3 C 1S 0.10622 -0.13953 -0.01502 0.23452 -0.28227 10 1PX -0.18768 0.33419 0.09111 0.13817 -0.07028 11 1PY 0.14792 0.02684 0.02007 0.30080 0.07567 12 1PZ 0.00215 -0.02530 -0.07174 -0.00348 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0.99191 13 4 C 1S 0.00000 0.00000 1.08233 14 1PX 0.00000 0.00000 0.00000 1.03799 15 1PY 0.00000 0.00000 0.00000 0.00000 1.00232 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.13444 17 5 C 1S 0.00000 1.08233 18 1PX 0.00000 0.00000 1.03799 19 1PY 0.00000 0.00000 0.00000 1.00232 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.13444 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.11357 22 1PX 0.00000 0.97398 23 1PY 0.00000 0.00000 1.05069 24 1PZ 0.00000 0.00000 0.00000 0.99191 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.85855 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.85855 27 9 H 1S 0.00000 0.86605 28 10 H 1S 0.00000 0.00000 0.86505 29 11 H 1S 0.00000 0.00000 0.00000 0.85621 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86605 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 31 13 H 1S 0.86505 32 14 H 1S 0.00000 0.85621 Gross orbital populations: 1 1 1 C 1S 1.10378 2 1PX 1.04217 3 1PY 0.99237 4 1PZ 1.02860 5 2 C 1S 1.10378 6 1PX 1.04217 7 1PY 0.99237 8 1PZ 1.02860 9 3 C 1S 1.11357 10 1PX 0.97398 11 1PY 1.05069 12 1PZ 0.99191 13 4 C 1S 1.08233 14 1PX 1.03799 15 1PY 1.00232 16 1PZ 1.13444 17 5 C 1S 1.08233 18 1PX 1.03799 19 1PY 1.00232 20 1PZ 1.13444 21 6 C 1S 1.11357 22 1PX 0.97398 23 1PY 1.05069 24 1PZ 0.99191 25 7 H 1S 0.85855 26 8 H 1S 0.85855 27 9 H 1S 0.86605 28 10 H 1S 0.86505 29 11 H 1S 0.85621 30 12 H 1S 0.86605 31 13 H 1S 0.86505 32 14 H 1S 0.85621 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166910 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.166910 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.130148 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.257079 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.257079 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.130148 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858552 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858552 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.866052 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865050 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.856209 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866052 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.865050 0.000000 14 H 0.000000 0.856209 Mulliken charges: 1 1 C -0.166910 2 C -0.166910 3 C -0.130148 4 C -0.257079 5 C -0.257079 6 C -0.130148 7 H 0.141448 8 H 0.141448 9 H 0.133948 10 H 0.134950 11 H 0.143791 12 H 0.133948 13 H 0.134950 14 H 0.143791 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025461 2 C -0.025461 3 C 0.003800 4 C 0.021662 5 C 0.021662 6 C 0.003800 APT charges: 1 1 C -0.193169 2 C -0.193168 3 C -0.114432 4 C -0.292193 5 C -0.292193 6 C -0.114432 7 H 0.161464 8 H 0.161464 9 H 0.156625 10 H 0.140287 11 H 0.141419 12 H 0.156625 13 H 0.140287 14 H 0.141419 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.031705 2 C -0.031704 3 C 0.042193 4 C -0.010488 5 C -0.010488 6 C 0.042193 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7499 Y= 0.0000 Z= 0.0000 Tot= 0.7499 N-N= 1.329125445968D+02 E-N=-2.262894489101D+02 KE=-1.967734309186D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.075179 -1.083095 2 O -0.950934 -0.960665 3 O -0.947127 -0.948065 4 O -0.796331 -0.790578 5 O -0.758337 -0.750700 6 O -0.632443 -0.618349 7 O -0.606717 -0.625545 8 O -0.556727 -0.567557 9 O -0.531722 -0.461634 10 O -0.512104 -0.499107 11 O -0.486521 -0.475865 12 O -0.464966 -0.475961 13 O -0.429310 -0.414617 14 O -0.413619 -0.410165 15 O -0.411964 -0.412552 16 O -0.324101 -0.344217 17 V 0.021339 -0.265262 18 V 0.079941 -0.225135 19 V 0.146770 -0.177282 20 V 0.154959 -0.185528 21 V 0.170063 -0.184989 22 V 0.180730 -0.164223 23 V 0.201152 -0.229346 24 V 0.210967 -0.180666 25 V 0.212582 -0.222987 26 V 0.221167 -0.228026 27 V 0.224230 -0.209703 28 V 0.229500 -0.228404 29 V 0.232621 -0.218936 30 V 0.236219 -0.211647 31 V 0.241558 -0.159646 32 V 0.241752 -0.195368 Total kinetic energy from orbitals=-1.967734309186D+01 Exact polarizability: 58.331 0.000 57.141 0.000 0.108 20.316 Approx polarizability: 45.761 0.000 38.544 0.000 0.677 13.666 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 --- -5.0376 -1.8150 -0.0643 0.0223 0.0656 2.6798 Low frequencies --- 120.0925 268.2923 437.8095 Diagonal vibrational polarizability: 2.9479331 2.0006177 7.3826441 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 -- 120.0915 268.2923 437.8095 Red. masses -- 1.7158 2.1100 1.9537 Frc consts -- 0.0146 0.0895 0.2206 IR Inten -- 0.4893 0.3601 0.1425 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.08 -0.01 -0.01 0.12 -0.01 -0.02 0.17 2 6 0.02 -0.01 0.08 0.01 -0.01 0.12 -0.01 0.02 -0.17 3 6 0.02 0.00 0.06 -0.01 0.00 -0.18 0.02 -0.01 0.12 4 6 -0.03 -0.04 -0.14 0.03 0.00 0.05 0.00 -0.01 0.00 5 6 -0.03 0.04 0.14 -0.03 0.00 0.05 0.00 0.01 0.00 6 6 0.02 0.00 -0.06 0.01 0.00 -0.18 0.02 0.01 -0.12 7 1 0.03 0.03 -0.23 -0.03 0.00 0.18 -0.04 -0.08 0.55 8 1 0.03 -0.03 0.23 0.03 0.00 0.18 -0.04 0.08 -0.55 9 1 0.05 -0.02 0.17 -0.04 0.04 -0.49 0.03 -0.02 0.21 10 1 0.12 0.04 -0.42 -0.10 0.00 0.26 0.12 -0.01 -0.18 11 1 -0.28 0.25 0.22 -0.29 0.03 0.12 -0.21 0.04 0.06 12 1 0.05 0.02 -0.17 0.04 0.04 -0.49 0.03 0.02 -0.21 13 1 0.12 -0.04 0.42 0.10 0.00 0.26 0.12 0.01 0.18 14 1 -0.28 -0.25 -0.22 0.29 0.03 0.12 -0.21 -0.04 -0.06 4 5 6 A A A Frequencies -- 493.8754 550.5331 711.5763 Red. masses -- 3.7245 5.9353 1.3262 Frc consts -- 0.5352 1.0599 0.3956 IR Inten -- 7.3335 0.4998 88.3543 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.14 -0.02 0.22 -0.03 0.01 -0.07 -0.05 0.02 2 6 0.15 -0.14 -0.02 0.22 0.03 -0.01 0.07 -0.05 0.02 3 6 0.11 -0.05 0.03 0.00 0.37 0.01 0.03 0.03 0.01 4 6 0.17 0.17 -0.06 -0.19 0.05 0.04 0.01 0.03 0.06 5 6 -0.17 0.17 -0.06 -0.19 -0.05 -0.04 -0.01 0.03 0.06 6 6 -0.11 -0.05 0.03 0.00 -0.37 -0.01 -0.03 0.03 0.01 7 1 -0.20 -0.06 0.10 0.09 0.19 0.07 -0.06 0.01 -0.26 8 1 0.20 -0.06 0.10 0.09 -0.19 -0.07 0.06 0.01 -0.26 9 1 -0.05 -0.06 0.26 -0.06 0.36 -0.12 -0.08 0.07 -0.36 10 1 0.13 0.05 0.12 -0.05 -0.15 0.02 0.19 0.10 -0.30 11 1 -0.34 0.31 0.02 -0.23 -0.01 -0.02 0.30 -0.19 -0.07 12 1 0.05 -0.06 0.26 -0.06 -0.36 0.12 0.08 0.07 -0.36 13 1 -0.13 0.05 0.12 -0.05 0.15 -0.02 -0.19 0.10 -0.30 14 1 0.34 0.31 0.02 -0.23 0.01 0.02 -0.30 -0.19 -0.07 7 8 9 A A A Frequencies -- 794.8945 824.6820 897.5565 Red. masses -- 1.4087 1.2476 3.1170 Frc consts -- 0.5244 0.4999 1.4795 IR Inten -- 38.0754 1.2261 2.3244 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 0.05 -0.01 0.01 -0.06 0.15 0.09 0.00 2 6 -0.05 0.03 0.05 -0.01 -0.01 0.06 -0.15 0.09 0.00 3 6 0.00 -0.06 0.06 0.00 -0.02 0.05 0.01 -0.18 -0.05 4 6 0.03 0.01 -0.06 0.02 0.00 0.06 0.13 0.09 0.06 5 6 -0.03 0.01 -0.06 0.02 0.00 -0.06 -0.13 0.09 0.06 6 6 0.00 -0.06 0.06 0.00 0.02 -0.05 -0.01 -0.18 -0.05 7 1 0.10 0.10 -0.54 -0.02 -0.02 0.16 0.11 0.09 0.19 8 1 -0.10 0.10 -0.54 -0.02 0.02 -0.16 -0.11 0.09 0.19 9 1 0.01 -0.02 -0.27 -0.07 0.05 -0.60 0.04 -0.17 0.05 10 1 -0.01 -0.09 0.11 0.14 0.01 -0.14 0.26 0.27 -0.34 11 1 -0.11 0.26 0.01 -0.22 0.01 0.02 0.09 -0.23 -0.06 12 1 -0.01 -0.02 -0.27 -0.07 -0.05 0.60 -0.04 -0.17 0.05 13 1 0.01 -0.09 0.11 0.14 -0.01 0.14 -0.26 0.27 -0.34 14 1 0.11 0.26 0.01 -0.22 -0.01 -0.02 -0.09 -0.23 -0.06 10 11 12 A A A Frequencies -- 949.3808 952.7188 977.7406 Red. masses -- 1.3629 1.6760 2.3243 Frc consts -- 0.7237 0.8963 1.3092 IR Inten -- 0.9271 1.0226 6.0532 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.08 0.03 0.02 -0.12 -0.03 0.01 -0.10 2 6 -0.02 0.01 -0.08 0.03 -0.02 0.12 -0.03 -0.01 0.10 3 6 0.01 -0.02 0.09 0.03 -0.03 0.00 -0.07 0.08 -0.06 4 6 0.00 0.00 -0.01 -0.07 -0.06 -0.06 0.13 0.13 -0.01 5 6 0.00 0.00 -0.01 -0.07 0.06 0.06 0.13 -0.13 0.01 6 6 -0.01 -0.02 0.09 0.03 0.03 0.00 -0.07 -0.08 0.06 7 1 -0.03 -0.06 0.43 -0.02 -0.07 0.57 -0.13 0.05 0.39 8 1 0.03 -0.06 0.43 -0.02 0.07 -0.57 -0.13 -0.05 -0.39 9 1 -0.03 0.04 -0.50 0.12 -0.04 0.03 -0.26 0.05 0.30 10 1 0.03 -0.09 0.04 -0.19 -0.09 0.19 0.12 0.24 -0.17 11 1 0.04 0.17 0.00 0.21 0.00 -0.03 0.00 0.00 0.04 12 1 0.03 0.04 -0.50 0.12 0.04 -0.03 -0.26 -0.05 -0.30 13 1 -0.03 -0.09 0.04 -0.19 0.09 -0.19 0.12 -0.24 0.17 14 1 -0.04 0.17 0.00 0.21 0.00 0.03 0.00 0.00 -0.04 13 14 15 A A A Frequencies -- 1034.1933 1044.9261 1076.1032 Red. masses -- 2.1969 1.7777 2.4770 Frc consts -- 1.3844 1.1436 1.6900 IR Inten -- 1.4657 13.8333 1.8462 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.05 0.05 -0.02 0.01 0.12 0.18 0.04 2 6 -0.01 0.00 -0.05 -0.05 -0.02 0.01 0.12 -0.18 -0.04 3 6 -0.02 0.03 0.13 -0.06 0.11 0.01 0.00 -0.11 -0.02 4 6 0.04 0.06 -0.16 0.13 -0.03 -0.01 -0.06 0.04 0.01 5 6 0.04 -0.06 0.16 -0.13 -0.03 -0.01 -0.06 -0.04 -0.01 6 6 -0.02 -0.03 -0.13 0.06 0.11 0.01 0.00 0.11 0.02 7 1 -0.05 0.11 -0.08 0.22 -0.35 -0.02 0.08 0.23 0.01 8 1 -0.05 -0.11 0.08 -0.22 -0.35 -0.02 0.08 -0.23 -0.01 9 1 -0.21 0.08 -0.34 -0.10 0.08 0.03 -0.56 -0.10 0.08 10 1 -0.22 0.14 0.16 0.34 -0.37 -0.05 -0.09 0.08 0.01 11 1 0.40 -0.09 0.01 -0.10 -0.08 -0.01 -0.15 -0.05 0.02 12 1 -0.21 -0.08 0.34 0.10 0.08 0.03 -0.56 0.10 -0.08 13 1 -0.22 -0.14 -0.16 -0.34 -0.37 -0.05 -0.09 -0.08 -0.01 14 1 0.40 0.09 -0.01 0.10 -0.08 -0.01 -0.15 0.05 -0.02 16 17 18 A A A Frequencies -- 1132.0632 1146.9804 1174.0561 Red. masses -- 1.1554 1.1384 1.2086 Frc consts -- 0.8724 0.8824 0.9816 IR Inten -- 5.2817 2.0225 0.1151 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.03 0.01 2 6 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 -0.03 -0.01 3 6 0.00 -0.02 -0.06 -0.01 0.00 0.02 -0.04 0.01 0.00 4 6 -0.02 0.00 0.05 0.00 -0.04 0.06 0.04 -0.07 0.00 5 6 0.02 0.00 0.05 0.00 0.04 -0.06 0.04 0.07 0.00 6 6 0.00 -0.02 -0.06 -0.01 0.00 -0.02 -0.04 -0.01 0.00 7 1 -0.05 0.08 0.02 -0.05 0.13 0.01 -0.28 0.57 0.03 8 1 0.05 0.08 0.02 -0.05 -0.13 -0.01 -0.28 -0.57 -0.03 9 1 0.04 -0.03 0.11 0.09 0.00 -0.01 0.09 -0.01 0.00 10 1 0.21 -0.29 -0.02 -0.24 0.44 -0.04 0.14 -0.22 -0.01 11 1 0.34 0.48 0.01 0.11 0.45 -0.03 0.05 -0.03 -0.01 12 1 -0.04 -0.03 0.11 0.09 0.00 0.01 0.09 0.01 0.00 13 1 -0.21 -0.29 -0.02 -0.24 -0.44 0.04 0.14 0.22 0.01 14 1 -0.34 0.48 0.01 0.11 -0.45 0.03 0.05 0.03 0.01 19 20 21 A A A Frequencies -- 1202.5714 1210.6173 1262.3789 Red. masses -- 1.0215 1.0491 1.1155 Frc consts -- 0.8704 0.9059 1.0474 IR Inten -- 1.1114 3.4229 16.8661 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 2 6 -0.01 0.01 0.00 0.02 0.01 0.00 0.00 0.00 0.00 3 6 -0.01 -0.01 0.00 0.00 -0.02 -0.01 0.00 -0.01 0.00 4 6 0.00 -0.01 -0.01 0.00 0.03 -0.02 0.06 0.03 -0.02 5 6 0.00 -0.01 -0.01 0.00 -0.03 0.02 -0.06 0.03 -0.02 6 6 0.01 -0.01 0.00 0.00 0.02 0.01 0.00 -0.01 0.00 7 1 -0.16 0.33 0.03 -0.06 0.14 0.01 0.01 -0.02 0.00 8 1 0.16 0.33 0.03 -0.06 -0.14 -0.01 -0.01 -0.02 0.00 9 1 -0.57 0.01 0.05 0.32 -0.02 -0.02 0.04 -0.01 0.00 10 1 0.05 -0.14 0.04 -0.21 0.30 0.02 -0.20 -0.10 0.43 11 1 -0.03 -0.10 -0.01 -0.28 -0.39 0.05 0.43 -0.21 -0.16 12 1 0.57 0.01 0.05 0.32 0.02 0.02 -0.04 -0.01 0.00 13 1 -0.05 -0.14 0.04 -0.21 -0.30 -0.02 0.20 -0.10 0.43 14 1 0.03 -0.10 -0.01 -0.28 0.39 -0.05 -0.43 -0.21 -0.16 22 23 24 A A A Frequencies -- 1266.2565 1301.7028 1311.5225 Red. masses -- 1.1002 2.5232 1.2959 Frc consts -- 1.0393 2.5190 1.3133 IR Inten -- 35.9393 11.0337 0.8656 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.03 -0.06 -0.01 2 6 -0.01 0.01 0.00 0.00 0.01 0.00 -0.03 -0.06 -0.01 3 6 0.00 0.00 0.00 0.04 -0.07 0.00 -0.08 0.02 0.01 4 6 0.05 0.03 -0.02 -0.10 0.23 0.00 -0.01 0.04 -0.01 5 6 0.05 -0.03 0.02 -0.10 -0.23 0.00 0.01 0.04 -0.01 6 6 0.00 0.00 0.00 0.04 0.07 0.00 0.08 0.02 0.01 7 1 -0.02 0.03 0.00 -0.12 0.24 0.03 -0.20 0.41 0.03 8 1 -0.02 -0.03 0.00 -0.12 -0.24 -0.03 0.20 0.41 0.03 9 1 0.00 0.00 0.00 0.41 -0.06 -0.06 0.40 0.00 -0.05 10 1 -0.16 -0.19 0.44 0.19 -0.17 -0.08 0.14 -0.21 0.01 11 1 -0.36 0.30 0.14 0.21 0.27 -0.03 -0.11 -0.18 0.01 12 1 0.00 0.00 0.00 0.41 0.06 0.06 -0.40 0.00 -0.05 13 1 -0.16 0.19 -0.44 0.19 0.17 0.08 -0.14 -0.21 0.01 14 1 -0.36 -0.30 -0.14 0.21 -0.27 0.03 0.11 -0.18 0.01 25 26 27 A A A Frequencies -- 1353.2704 1376.3318 1755.1884 Red. masses -- 1.9334 2.4271 9.2172 Frc consts -- 2.0862 2.7088 16.7301 IR Inten -- 16.8367 1.5796 4.7973 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.00 0.02 0.20 0.02 -0.31 0.30 0.00 2 6 0.02 0.04 0.00 0.02 -0.20 -0.02 -0.31 -0.30 0.00 3 6 0.08 -0.06 -0.01 -0.14 0.04 0.02 0.39 0.18 -0.02 4 6 -0.14 0.11 0.00 0.04 0.00 -0.01 -0.04 0.00 0.01 5 6 0.14 0.11 0.00 0.04 0.00 0.01 -0.04 0.00 -0.01 6 6 -0.08 -0.06 -0.01 -0.14 -0.04 -0.02 0.39 -0.18 0.02 7 1 0.13 -0.26 -0.02 0.23 -0.29 -0.02 -0.22 0.04 -0.02 8 1 -0.13 -0.26 -0.02 0.23 0.29 0.02 -0.22 -0.04 0.02 9 1 -0.04 -0.03 -0.01 0.52 -0.01 -0.06 0.00 0.18 0.03 10 1 0.20 -0.45 0.09 0.08 -0.10 0.00 -0.10 0.14 0.06 11 1 -0.14 -0.31 0.01 0.06 0.07 -0.01 -0.06 -0.05 0.04 12 1 0.04 -0.03 -0.01 0.52 0.01 0.06 0.00 -0.18 -0.03 13 1 -0.20 -0.45 0.09 0.08 0.10 0.00 -0.10 -0.14 -0.06 14 1 0.14 -0.31 0.01 0.06 -0.07 0.01 -0.06 0.05 -0.04 28 29 30 A A A Frequencies -- 1776.7018 2657.5986 2676.0569 Red. masses -- 9.0360 1.0776 1.0881 Frc consts -- 16.8056 4.4840 4.5910 IR Inten -- 3.3380 1.7894 78.8664 Atom AN X Y Z X Y Z X Y Z 1 6 -0.36 0.22 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.36 0.22 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.39 -0.18 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.05 0.00 0.00 0.02 0.01 0.05 0.02 0.01 0.06 5 6 -0.05 0.00 0.00 0.02 -0.01 -0.05 -0.02 0.01 0.06 6 6 0.39 -0.17 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.06 -0.25 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.06 -0.25 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.05 -0.19 -0.04 0.00 0.02 0.00 0.00 0.03 0.00 10 1 0.08 -0.09 -0.07 -0.32 -0.21 -0.20 -0.36 -0.23 -0.22 11 1 -0.05 -0.05 0.03 0.15 -0.06 0.53 -0.15 0.07 -0.49 12 1 -0.05 -0.19 -0.04 0.00 -0.02 0.00 0.00 0.03 0.00 13 1 -0.08 -0.09 -0.07 -0.32 0.21 0.20 0.36 -0.23 -0.22 14 1 0.05 -0.05 0.03 0.15 0.06 -0.53 0.15 0.07 -0.49 31 32 33 A A A Frequencies -- 2737.2547 2738.2422 2748.3719 Red. masses -- 1.0521 1.0458 1.0692 Frc consts -- 4.6443 4.6200 4.7584 IR Inten -- 16.5170 54.9801 80.2085 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 0.00 3 6 -0.01 0.01 0.00 -0.01 0.01 0.00 0.01 0.04 0.00 4 6 -0.03 -0.03 0.01 -0.04 -0.02 0.01 0.00 0.00 0.00 5 6 0.03 -0.03 0.01 -0.04 0.02 -0.01 0.00 0.00 0.00 6 6 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.01 0.04 0.00 7 1 0.00 0.00 0.00 0.03 0.01 0.00 0.37 0.18 0.05 8 1 0.00 0.00 0.00 0.03 -0.01 0.00 -0.37 0.18 0.05 9 1 0.00 -0.06 -0.01 0.00 -0.08 -0.01 -0.02 -0.57 -0.06 10 1 0.37 0.24 0.27 0.39 0.25 0.28 -0.04 -0.03 -0.03 11 1 -0.11 0.04 -0.46 0.10 -0.04 0.42 0.00 0.00 0.02 12 1 0.00 -0.06 -0.01 0.00 0.08 0.01 0.02 -0.57 -0.06 13 1 -0.37 0.24 0.27 0.39 -0.25 -0.28 0.04 -0.03 -0.03 14 1 0.11 0.04 -0.46 0.10 0.04 -0.42 0.00 0.00 0.02 34 35 36 A A A Frequencies -- 2751.9342 2759.9504 2769.1595 Red. masses -- 1.0688 1.0740 1.0813 Frc consts -- 4.7691 4.8203 4.8855 IR Inten -- 70.1064 92.9600 68.1056 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 -0.04 -0.02 -0.01 -0.05 -0.02 -0.01 2 6 -0.03 0.00 0.00 0.04 -0.02 -0.01 -0.05 0.02 0.01 3 6 -0.01 -0.05 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.05 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 7 1 0.31 0.15 0.05 0.51 0.25 0.08 0.54 0.27 0.08 8 1 0.31 -0.15 -0.05 -0.51 0.25 0.08 0.54 -0.27 -0.08 9 1 0.02 0.61 0.06 0.02 0.41 0.04 -0.01 -0.34 -0.04 10 1 0.04 0.02 0.03 0.03 0.02 0.02 -0.05 -0.03 -0.03 11 1 0.00 0.00 0.02 0.00 0.00 -0.01 -0.01 0.00 -0.04 12 1 0.02 -0.61 -0.06 -0.02 0.41 0.04 -0.01 0.34 0.04 13 1 0.04 -0.02 -0.03 -0.03 0.02 0.02 -0.05 0.03 0.03 14 1 0.00 0.00 -0.02 0.00 0.00 -0.01 -0.01 0.00 0.04 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 355.00860 360.32578 681.94353 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00136 Z 0.00000 -0.00136 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24398 0.24038 0.12701 Rotational constants (GHZ): 5.08365 5.00864 2.64647 Zero-point vibrational energy 300517.4 (Joules/Mol) 71.82538 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 172.78 386.01 629.91 710.58 792.09 (Kelvin) 1023.80 1143.67 1186.53 1291.38 1365.95 1370.75 1406.75 1487.97 1503.41 1548.27 1628.78 1650.25 1689.20 1730.23 1741.81 1816.28 1821.86 1872.86 1886.99 1947.05 1980.23 2525.32 2556.27 3823.69 3850.24 3938.29 3939.71 3954.29 3959.41 3970.95 3984.20 Zero-point correction= 0.114461 (Hartree/Particle) Thermal correction to Energy= 0.119840 Thermal correction to Enthalpy= 0.120784 Thermal correction to Gibbs Free Energy= 0.085828 Sum of electronic and zero-point Energies= 0.145507 Sum of electronic and thermal Energies= 0.150886 Sum of electronic and thermal Enthalpies= 0.151830 Sum of electronic and thermal Free Energies= 0.116874 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 75.201 20.283 73.572 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.970 Vibrational 73.423 14.321 8.547 Vibration 1 0.609 1.933 3.099 Vibration 2 0.673 1.731 1.607 Vibration 3 0.798 1.388 0.834 Vibration 4 0.850 1.264 0.674 Vibration 5 0.906 1.139 0.543 Q Log10(Q) Ln(Q) Total Bot 0.332683D-39 -39.477970 -90.901385 Total V=0 0.148025D+14 13.170336 30.325819 Vib (Bot) 0.111749D-51 -51.951757 -119.623342 Vib (Bot) 1 0.170165D+01 0.230869 0.531596 Vib (Bot) 2 0.720965D+00 -0.142086 -0.327165 Vib (Bot) 3 0.395542D+00 -0.402807 -0.927498 Vib (Bot) 4 0.334587D+00 -0.475491 -1.094858 Vib (Bot) 5 0.284910D+00 -0.545293 -1.255583 Vib (V=0) 0.497220D+01 0.696548 1.603862 Vib (V=0) 1 0.227358D+01 0.356711 0.821357 Vib (V=0) 2 0.137738D+01 0.139053 0.320181 Vib (V=0) 3 0.113754D+01 0.055966 0.128866 Vib (V=0) 4 0.110162D+01 0.042032 0.096783 Vib (V=0) 5 0.107548D+01 0.031601 0.072764 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105727D+06 5.024188 11.568620 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026258 0.000007143 0.000000448 2 6 0.000026100 0.000006774 -0.000000074 3 6 -0.000012131 0.000033750 -0.000011791 4 6 0.000101537 -0.000065293 -0.000002487 5 6 -0.000101503 -0.000065630 0.000002594 6 6 0.000012183 0.000033822 0.000011457 7 1 0.000003012 0.000005231 -0.000001309 8 1 -0.000002924 0.000005217 0.000001117 9 1 -0.000011678 -0.000001897 0.000000971 10 1 0.000007905 0.000014995 0.000015516 11 1 -0.000000921 0.000006443 0.000021744 12 1 0.000011716 -0.000001883 -0.000000859 13 1 -0.000007921 0.000014905 -0.000015546 14 1 0.000000884 0.000006424 -0.000021781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101537 RMS 0.000029259 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000089271 RMS 0.000015146 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 --- 0.00097 0.00605 0.00997 0.01631 0.01945 Eigenvalues --- 0.02605 0.02717 0.03326 0.03353 0.03563 Eigenvalues --- 0.03941 0.07338 0.07926 0.07928 0.09533 Eigenvalues --- 0.10344 0.10563 0.10712 0.10907 0.14474 Eigenvalues --- 0.14635 0.15896 0.24757 0.25235 0.25333 Eigenvalues --- 0.25400 0.26479 0.27525 0.27749 0.28134 Eigenvalues --- 0.34121 0.37306 0.39314 0.42068 0.67507 Eigenvalues --- 0.72973 Angle between quadratic step and forces= 79.14 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032181 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76786 0.00002 0.00000 0.00004 0.00004 2.76790 R2 2.53656 -0.00001 0.00000 -0.00001 -0.00001 2.53654 R3 2.05449 -0.00001 0.00000 -0.00002 -0.00002 2.05447 R4 2.53656 -0.00001 0.00000 -0.00001 -0.00001 2.53654 R5 2.05449 -0.00001 0.00000 -0.00002 -0.00002 2.05447 R6 2.83820 -0.00005 0.00000 -0.00019 -0.00019 2.83801 R7 2.05390 -0.00001 0.00000 -0.00002 -0.00002 2.05388 R8 2.91099 0.00009 0.00000 0.00034 0.00034 2.91133 R9 2.09241 0.00002 0.00000 0.00008 0.00008 2.09249 R10 2.10141 0.00002 0.00000 0.00006 0.00006 2.10148 R11 2.83820 -0.00005 0.00000 -0.00019 -0.00019 2.83801 R12 2.10141 0.00002 0.00000 0.00006 0.00006 2.10148 R13 2.09241 0.00002 0.00000 0.00008 0.00008 2.09249 R14 2.05390 -0.00001 0.00000 -0.00002 -0.00002 2.05388 A1 2.10497 0.00000 0.00000 0.00002 0.00002 2.10500 A2 2.04190 0.00000 0.00000 -0.00003 -0.00003 2.04187 A3 2.13631 0.00000 0.00000 0.00000 0.00000 2.13631 A4 2.10497 0.00000 0.00000 0.00002 0.00002 2.10500 A5 2.04190 0.00000 0.00000 -0.00002 -0.00002 2.04187 A6 2.13631 0.00000 0.00000 0.00000 0.00000 2.13631 A7 2.12761 0.00000 0.00000 0.00006 0.00006 2.12768 A8 2.13632 0.00000 0.00000 -0.00007 -0.00007 2.13625 A9 2.01881 0.00000 0.00000 0.00001 0.00001 2.01882 A10 1.97854 0.00000 0.00000 0.00008 0.00008 1.97862 A11 1.92576 0.00000 0.00000 0.00001 0.00001 1.92577 A12 1.88445 0.00000 0.00000 0.00010 0.00010 1.88455 A13 1.90978 0.00000 0.00000 -0.00014 -0.00014 1.90965 A14 1.91234 0.00000 0.00000 -0.00010 -0.00010 1.91224 A15 1.84828 0.00000 0.00000 0.00004 0.00004 1.84832 A16 1.97854 0.00000 0.00000 0.00008 0.00008 1.97862 A17 1.91234 0.00000 0.00000 -0.00010 -0.00010 1.91224 A18 1.90978 0.00000 0.00000 -0.00014 -0.00014 1.90965 A19 1.88445 0.00000 0.00000 0.00010 0.00010 1.88455 A20 1.92576 0.00000 0.00000 0.00001 0.00001 1.92577 A21 1.84828 0.00000 0.00000 0.00004 0.00004 1.84832 A22 2.12761 0.00000 0.00000 0.00006 0.00006 2.12768 A23 2.13632 0.00000 0.00000 -0.00007 -0.00007 2.13625 A24 2.01881 0.00000 0.00000 0.00001 0.00001 2.01882 D1 -0.18611 0.00000 0.00000 0.00015 0.00015 -0.18596 D2 2.95307 0.00000 0.00000 0.00011 0.00011 2.95318 D3 2.95308 0.00000 0.00000 0.00010 0.00010 2.95318 D4 -0.19092 -0.00001 0.00000 0.00006 0.00006 -0.19086 D5 -0.02738 0.00000 0.00000 0.00006 0.00006 -0.02732 D6 -3.13555 0.00000 0.00000 -0.00005 -0.00005 -3.13560 D7 3.11675 0.00000 0.00000 0.00011 0.00011 3.11686 D8 0.00858 0.00000 0.00000 0.00000 0.00000 0.00858 D9 -0.02738 0.00000 0.00000 0.00006 0.00006 -0.02732 D10 -3.13555 0.00000 0.00000 -0.00005 -0.00005 -3.13560 D11 3.11676 0.00000 0.00000 0.00010 0.00010 3.11686 D12 0.00859 0.00000 0.00000 -0.00001 -0.00001 0.00858 D13 0.40919 0.00000 0.00000 -0.00049 -0.00049 0.40870 D14 2.55806 0.00000 0.00000 -0.00060 -0.00060 2.55746 D15 -1.71276 0.00000 0.00000 -0.00048 -0.00048 -1.71324 D16 -2.76371 0.00000 0.00000 -0.00039 -0.00039 -2.76410 D17 -0.61484 0.00000 0.00000 -0.00050 -0.00050 -0.61534 D18 1.39752 0.00000 0.00000 -0.00039 -0.00039 1.39714 D19 -0.57047 0.00000 0.00000 0.00065 0.00065 -0.56983 D20 1.53578 0.00000 0.00000 0.00076 0.00076 1.53653 D21 -2.72812 0.00000 0.00000 0.00068 0.00068 -2.72744 D22 -2.72812 0.00000 0.00000 0.00068 0.00068 -2.72744 D23 -0.62187 0.00000 0.00000 0.00079 0.00079 -0.62108 D24 1.39743 0.00000 0.00000 0.00071 0.00071 1.39813 D25 1.53578 0.00000 0.00000 0.00076 0.00076 1.53653 D26 -2.64116 0.00000 0.00000 0.00087 0.00087 -2.64029 D27 -0.62187 0.00000 0.00000 0.00079 0.00079 -0.62108 D28 0.40919 0.00000 0.00000 -0.00049 -0.00049 0.40870 D29 -2.76371 0.00000 0.00000 -0.00039 -0.00039 -2.76410 D30 -1.71276 0.00000 0.00000 -0.00048 -0.00048 -1.71324 D31 1.39752 0.00000 0.00000 -0.00039 -0.00039 1.39714 D32 2.55806 0.00000 0.00000 -0.00060 -0.00060 2.55746 D33 -0.61484 0.00000 0.00000 -0.00050 -0.00050 -0.61534 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001169 0.001800 YES RMS Displacement 0.000322 0.001200 YES Predicted change in Energy=-3.430380D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4647 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3423 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0872 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3423 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0872 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5019 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0869 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5404 -DE/DX = 0.0001 ! ! R9 R(4,10) 1.1073 -DE/DX = 0.0 ! ! R10 R(4,14) 1.112 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5019 -DE/DX = 0.0 ! ! R12 R(5,11) 1.112 -DE/DX = 0.0 ! ! R13 R(5,13) 1.1073 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0869 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6061 -DE/DX = 0.0 ! ! A2 A(2,1,7) 116.9921 -DE/DX = 0.0 ! ! A3 A(6,1,7) 122.4016 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.6062 -DE/DX = 0.0 ! ! A5 A(1,2,8) 116.9921 -DE/DX = 0.0 ! ! A6 A(3,2,8) 122.4016 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.9032 -DE/DX = 0.0 ! ! A8 A(2,3,9) 122.4022 -DE/DX = 0.0 ! ! A9 A(4,3,9) 115.6692 -DE/DX = 0.0 ! ! A10 A(3,4,5) 113.3618 -DE/DX = 0.0 ! ! A11 A(3,4,10) 110.3377 -DE/DX = 0.0 ! ! A12 A(3,4,14) 107.9708 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.4225 -DE/DX = 0.0 ! ! A14 A(5,4,14) 109.5689 -DE/DX = 0.0 ! ! A15 A(10,4,14) 105.8986 -DE/DX = 0.0 ! ! A16 A(4,5,6) 113.3617 -DE/DX = 0.0 ! ! A17 A(4,5,11) 109.5689 -DE/DX = 0.0 ! ! A18 A(4,5,13) 109.4225 -DE/DX = 0.0 ! ! A19 A(6,5,11) 107.9708 -DE/DX = 0.0 ! ! A20 A(6,5,13) 110.3377 -DE/DX = 0.0 ! ! A21 A(11,5,13) 105.8987 -DE/DX = 0.0 ! ! A22 A(1,6,5) 121.9032 -DE/DX = 0.0 ! ! A23 A(1,6,12) 122.4022 -DE/DX = 0.0 ! ! A24 A(5,6,12) 115.6692 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -10.6632 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 169.1987 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.199 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -10.9391 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.5687 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.6537 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 178.5768 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.4917 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.5688 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) -179.6536 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 178.577 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) 0.4921 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 23.4448 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 146.5662 -DE/DX = 0.0 ! ! D15 D(2,3,4,14) -98.1338 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) -158.3492 -DE/DX = 0.0 ! ! D17 D(9,3,4,10) -35.2278 -DE/DX = 0.0 ! ! D18 D(9,3,4,14) 80.0722 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -32.6857 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 87.9935 -DE/DX = 0.0 ! ! D21 D(3,4,5,13) -156.3096 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -156.3095 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) -35.6303 -DE/DX = 0.0 ! ! D24 D(10,4,5,13) 80.0667 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 87.9935 -DE/DX = 0.0 ! ! D26 D(14,4,5,11) -151.3272 -DE/DX = 0.0 ! ! D27 D(14,4,5,13) -35.6303 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) 23.4446 -DE/DX = 0.0 ! ! D29 D(4,5,6,12) -158.3492 -DE/DX = 0.0 ! ! D30 D(11,5,6,1) -98.1339 -DE/DX = 0.0 ! ! D31 D(11,5,6,12) 80.0723 -DE/DX = 0.0 ! ! D32 D(13,5,6,1) 146.566 -DE/DX = 0.0 ! ! D33 D(13,5,6,12) -35.2278 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-274|Freq|RPM6|ZDO|C6H8|JA1915|31-Oct-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-0.8907779639,0.3699816515,-0.1120316159|C,0.556 5678294,0.3700911465,0.1126856679|C,1.2483934352,1.5203555159,0.110620 197|C,0.5880905367,2.8432636739,-0.1533021122|C,-0.9221145283,2.843542 3749,0.1503524599|C,-1.5825169553,1.5203001211,-0.1116408825|H,-1.3642 465348,-0.5944743414,-0.278278253|H,1.0299626246,-0.5941571182,0.28034 15734|H,2.323195668,1.5538409758,0.2686777389|H,1.0814998485,3.6432170 904,0.432046744|H,-1.0871450748,3.1037750454,1.2188253201|H,-2.6573166 758,1.5536360005,-0.2697478365|H,-1.4154632443,3.6426791884,-0.4361616 609|H,0.7531411749,3.1019262153,-1.2221530302||Version=EM64W-G09RevD.0 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Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 31 16:19:03 2017.