Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9584. 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 25-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 3\jegaaaaaaa.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.84884 -0.72907 0.00024 C -0.69058 -1.41624 0.00004 C 0.62032 -0.7437 -0.00012 C 0.62031 0.7437 -0.00009 C -0.69058 1.41624 -0.00027 C -1.84885 0.72906 0.00004 H -2.81614 -1.22867 0.00028 H -0.67516 -2.50619 -0.0002 H -0.67517 2.50619 -0.00081 H -2.81614 1.22866 -0.00014 C 1.75043 1.47032 0.00028 H 2.74049 1.03893 0.00011 H 1.76291 2.54977 0.0009 C 1.75043 -1.47031 -0.00012 H 2.7405 -1.03893 -0.00062 H 1.76292 -2.54976 0.00045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3468 estimate D2E/DX2 ! ! R2 R(1,6) 1.4581 estimate D2E/DX2 ! ! R3 R(1,7) 1.0887 estimate D2E/DX2 ! ! R4 R(2,3) 1.4733 estimate D2E/DX2 ! ! R5 R(2,8) 1.0901 estimate D2E/DX2 ! ! R6 R(3,4) 1.4874 estimate D2E/DX2 ! ! R7 R(3,14) 1.3435 estimate D2E/DX2 ! ! R8 R(4,5) 1.4733 estimate D2E/DX2 ! ! R9 R(4,11) 1.3435 estimate D2E/DX2 ! ! R10 R(5,6) 1.3468 estimate D2E/DX2 ! ! R11 R(5,9) 1.0901 estimate D2E/DX2 ! ! R12 R(6,10) 1.0887 estimate D2E/DX2 ! ! R13 R(11,12) 1.08 estimate D2E/DX2 ! ! R14 R(11,13) 1.0795 estimate D2E/DX2 ! ! R15 R(14,15) 1.08 estimate D2E/DX2 ! ! R16 R(14,16) 1.0795 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.6799 estimate D2E/DX2 ! ! A2 A(2,1,7) 122.0042 estimate D2E/DX2 ! ! A3 A(6,1,7) 117.3159 estimate D2E/DX2 ! ! A4 A(1,2,3) 122.1607 estimate D2E/DX2 ! ! A5 A(1,2,8) 121.4902 estimate D2E/DX2 ! ! A6 A(3,2,8) 116.3491 estimate D2E/DX2 ! ! A7 A(2,3,4) 117.1594 estimate D2E/DX2 ! ! A8 A(2,3,14) 120.1013 estimate D2E/DX2 ! ! A9 A(4,3,14) 122.7393 estimate D2E/DX2 ! ! A10 A(3,4,5) 117.1596 estimate D2E/DX2 ! ! A11 A(3,4,11) 122.7391 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.1013 estimate D2E/DX2 ! ! A13 A(4,5,6) 122.1606 estimate D2E/DX2 ! ! A14 A(4,5,9) 116.3492 estimate D2E/DX2 ! ! A15 A(6,5,9) 121.4903 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.6799 estimate D2E/DX2 ! ! A17 A(1,6,10) 117.316 estimate D2E/DX2 ! ! A18 A(5,6,10) 122.0041 estimate D2E/DX2 ! ! A19 A(4,11,12) 123.7175 estimate D2E/DX2 ! ! A20 A(4,11,13) 123.402 estimate D2E/DX2 ! ! A21 A(12,11,13) 112.8805 estimate D2E/DX2 ! ! A22 A(3,14,15) 123.7175 estimate D2E/DX2 ! ! A23 A(3,14,16) 123.4021 estimate D2E/DX2 ! ! A24 A(15,14,16) 112.8805 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0125 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -179.9761 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.9954 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.0067 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0044 estimate D2E/DX2 ! ! D6 D(2,1,6,10) 179.9794 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.9881 estimate D2E/DX2 ! ! D8 D(7,1,6,10) -0.0042 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.002 estimate D2E/DX2 ! ! D10 D(1,2,3,14) 179.9907 estimate D2E/DX2 ! ! D11 D(8,2,3,4) 179.9871 estimate D2E/DX2 ! ! D12 D(8,2,3,14) -0.0201 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0154 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 179.9743 estimate D2E/DX2 ! ! D15 D(14,3,4,5) 179.9921 estimate D2E/DX2 ! ! D16 D(14,3,4,11) -0.0182 estimate D2E/DX2 ! ! D17 D(2,3,14,15) 179.9752 estimate D2E/DX2 ! ! D18 D(2,3,14,16) -0.0299 estimate D2E/DX2 ! ! D19 D(4,3,14,15) -0.0325 estimate D2E/DX2 ! ! D20 D(4,3,14,16) 179.9624 estimate D2E/DX2 ! ! D21 D(3,4,5,6) 0.024 estimate D2E/DX2 ! ! D22 D(3,4,5,9) -179.967 estimate D2E/DX2 ! ! D23 D(11,4,5,6) -179.966 estimate D2E/DX2 ! ! D24 D(11,4,5,9) 0.043 estimate D2E/DX2 ! ! D25 D(3,4,11,12) 0.0309 estimate D2E/DX2 ! ! D26 D(3,4,11,13) -179.9621 estimate D2E/DX2 ! ! D27 D(5,4,11,12) -179.9796 estimate D2E/DX2 ! ! D28 D(5,4,11,13) 0.0273 estimate D2E/DX2 ! ! D29 D(4,5,6,1) -0.0144 estimate D2E/DX2 ! ! D30 D(4,5,6,10) -179.9975 estimate D2E/DX2 ! ! D31 D(9,5,6,1) 179.9761 estimate D2E/DX2 ! ! D32 D(9,5,6,10) -0.0069 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 82 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.848844 -0.729066 0.000241 2 6 0 -0.690578 -1.416241 0.000042 3 6 0 0.620318 -0.743702 -0.000115 4 6 0 0.620314 0.743703 -0.000092 5 6 0 -0.690583 1.416240 -0.000267 6 6 0 -1.848847 0.729060 0.000036 7 1 0 -2.816140 -1.228667 0.000282 8 1 0 -0.675161 -2.506187 -0.000196 9 1 0 -0.675168 2.506186 -0.000810 10 1 0 -2.816144 1.228659 -0.000135 11 6 0 1.750425 1.470315 0.000282 12 1 0 2.740492 1.038933 0.000108 13 1 0 1.762912 2.549766 0.000899 14 6 0 1.750429 -1.470311 -0.000123 15 1 0 2.740495 -1.038926 -0.000623 16 1 0 1.762919 -2.549762 0.000452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346770 0.000000 3 C 2.469205 1.473349 0.000000 4 C 2.875029 2.526617 1.487405 0.000000 5 C 2.438013 2.832481 2.526620 1.473349 0.000000 6 C 1.458126 2.438012 2.875031 2.469204 1.346771 7 H 1.088698 2.133822 3.470509 3.962254 3.393159 8 H 2.129716 1.090055 2.187377 3.498577 3.922457 9 H 3.441565 3.922457 3.498579 2.187378 1.090055 10 H 2.183657 3.393159 3.962257 3.470508 2.133822 11 C 4.218058 3.780304 2.485762 1.343546 2.441607 12 H 4.918112 4.219019 2.770005 2.140634 3.451758 13 H 4.878065 4.663564 3.486037 2.137146 2.702688 14 C 3.674808 2.441606 1.343544 2.485763 3.780306 15 H 4.599788 3.451757 2.140633 2.770006 4.219021 16 H 4.044721 2.702687 2.137145 3.486038 4.663566 6 7 8 9 10 6 C 0.000000 7 H 2.183655 0.000000 8 H 3.441564 2.493160 0.000000 9 H 2.129718 4.304984 5.012373 0.000000 10 H 1.088698 2.457326 4.304983 2.493161 0.000000 11 C 3.674809 5.304528 4.657900 2.637524 4.572959 12 H 4.599788 6.001514 4.922861 3.717468 5.559874 13 H 4.044722 5.936689 5.613097 2.438470 4.765824 14 C 4.218059 4.572958 2.637523 4.657902 5.304529 15 H 4.918113 5.559874 3.717467 4.922862 6.001515 16 H 4.878066 4.765823 2.438469 5.613099 5.936690 11 12 13 14 15 11 C 0.000000 12 H 1.079964 0.000000 13 H 1.079523 1.799522 0.000000 14 C 2.940626 2.697504 4.020097 0.000000 15 H 2.697504 2.077859 3.719460 1.079965 0.000000 16 H 4.020096 3.719460 5.099528 1.079523 1.799523 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.848844 -0.729065 -0.000241 2 6 0 0.690579 -1.416241 -0.000042 3 6 0 -0.620318 -0.743702 0.000115 4 6 0 -0.620314 0.743703 0.000092 5 6 0 0.690583 1.416240 0.000267 6 6 0 1.848847 0.729061 -0.000036 7 1 0 2.816141 -1.228666 -0.000282 8 1 0 0.675162 -2.506187 0.000196 9 1 0 0.675167 2.506186 0.000810 10 1 0 2.816144 1.228660 0.000135 11 6 0 -1.750425 1.470314 -0.000282 12 1 0 -2.740492 1.038932 -0.000108 13 1 0 -1.762913 2.549765 -0.000899 14 6 0 -1.750428 -1.470312 0.000123 15 1 0 -2.740494 -1.038927 0.000623 16 1 0 -1.762918 -2.549763 -0.000452 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2182472 2.3558371 1.3601635 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.493809709433 -1.377733256154 -0.000455390253 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.305004730184 -2.676306738206 -0.000079334752 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.172230236585 -1.405393263322 0.000217352250 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.172223867699 1.405394835366 0.000173888549 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 1.305011912650 2.676306628399 0.000504590623 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 3.493814212018 1.377725551088 -0.000067996396 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 5.321734638582 -2.321841547972 -0.000532869024 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 1.275871694420 -4.736006190175 0.000370420067 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 1.275880912286 4.736006055700 0.001530711913 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 5.321740231469 2.321831611250 0.000255146773 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 -3.307824738796 2.778491616074 -0.000532869024 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 33 - 33 -5.178779876870 1.963296985301 -0.000204056677 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 34 - 34 -3.331422612646 4.818358369953 -0.001698830048 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 35 - 38 -3.307829945013 -2.778486183172 0.000232470059 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 39 - 39 -5.178783883629 -1.963287467453 0.001177333126 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 -3.331431760783 -4.818352957034 -0.000854122467 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 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6683670583 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.872906530017E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-08 -V/T= 1.0035 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08635 -1.00942 -0.98689 -0.89955 -0.83295 Alpha occ. eigenvalues -- -0.76414 -0.71660 -0.62565 -0.60216 -0.58935 Alpha occ. eigenvalues -- -0.52463 -0.52048 -0.50327 -0.48950 -0.48377 Alpha occ. eigenvalues -- -0.44508 -0.42333 -0.39635 -0.39492 -0.31569 Alpha virt. eigenvalues -- -0.02502 0.04201 0.04230 0.09832 0.14376 Alpha virt. eigenvalues -- 0.14645 0.15763 0.17106 0.19248 0.20050 Alpha virt. eigenvalues -- 0.20137 0.21490 0.21790 0.22057 0.22225 Alpha virt. eigenvalues -- 0.22522 0.22716 0.23027 0.23122 0.24285 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08635 -1.00942 -0.98689 -0.89955 -0.83295 1 1 C 1S 0.33427 0.36963 0.17346 0.28915 0.28443 2 1PX -0.11561 -0.02839 -0.08439 -0.07218 0.19072 3 1PY 0.04674 0.06064 -0.11962 -0.18980 0.12392 4 1PZ 0.00004 0.00003 0.00001 0.00001 0.00000 5 2 C 1S 0.35013 0.13723 0.37814 0.28290 -0.21147 6 1PX -0.00347 0.17979 -0.03911 0.19294 0.15746 7 1PY 0.11793 0.05533 0.00096 0.01403 -0.01203 8 1PZ 0.00000 -0.00001 0.00001 -0.00002 -0.00003 9 3 C 1S 0.39203 -0.30082 0.30431 -0.14477 -0.16613 10 1PX 0.05119 0.18271 0.00279 0.16520 -0.24530 11 1PY 0.04425 -0.01648 -0.20406 0.09605 -0.06977 12 1PZ -0.00001 0.00000 -0.00001 -0.00002 0.00000 13 4 C 1S 0.39203 -0.30081 -0.30431 0.14477 -0.16613 14 1PX 0.05119 0.18271 -0.00279 -0.16520 -0.24530 15 1PY -0.04425 0.01648 -0.20406 0.09605 0.06977 16 1PZ -0.00001 0.00003 0.00002 -0.00005 -0.00005 17 5 C 1S 0.35013 0.13723 -0.37814 -0.28290 -0.21147 18 1PX -0.00347 0.17979 0.03911 -0.19294 0.15745 19 1PY -0.11793 -0.05533 0.00096 0.01403 0.01203 20 1PZ -0.00003 -0.00001 0.00001 0.00000 -0.00002 21 6 C 1S 0.33426 0.36963 -0.17346 -0.28915 0.28443 22 1PX -0.11561 -0.02839 0.08439 0.07218 0.19072 23 1PY -0.04674 -0.06064 -0.11962 -0.18980 -0.12392 24 1PZ 0.00002 0.00001 -0.00003 -0.00006 -0.00003 25 7 H 1S 0.09871 0.14315 0.06985 0.14222 0.19343 26 8 H 1S 0.10971 0.03188 0.17482 0.11644 -0.08723 27 9 H 1S 0.10970 0.03188 -0.17482 -0.11644 -0.08723 28 10 H 1S 0.09871 0.14315 -0.06984 -0.14222 0.19343 29 11 C 1S 0.18951 -0.33456 -0.30693 0.34888 0.29561 30 1PX 0.08810 -0.06597 -0.11073 0.03690 -0.10980 31 1PY -0.06204 0.08583 0.00851 -0.00928 0.00969 32 1PZ 0.00002 -0.00003 -0.00002 0.00000 -0.00002 33 12 H 1S 0.06826 -0.14961 -0.09081 0.13846 0.19994 34 13 H 1S 0.06308 -0.11398 -0.13957 0.15525 0.14331 35 14 C 1S 0.18952 -0.33456 0.30693 -0.34888 0.29561 36 1PX 0.08810 -0.06597 0.11073 -0.03690 -0.10980 37 1PY 0.06204 -0.08583 0.00851 -0.00928 -0.00969 38 1PZ 0.00000 0.00000 -0.00001 0.00000 0.00001 39 15 H 1S 0.06826 -0.14961 0.09081 -0.13846 0.19994 40 16 H 1S 0.06308 -0.11398 0.13957 -0.15525 0.14331 6 7 8 9 10 O O O O O Eigenvalues -- -0.76414 -0.71660 -0.62565 -0.60216 -0.58935 1 1 C 1S 0.09120 0.23898 0.02955 0.02953 -0.18608 2 1PX 0.10731 0.08581 0.35372 0.11253 -0.14413 3 1PY 0.20443 -0.14436 -0.13971 0.30646 0.08108 4 1PZ -0.00001 -0.00002 -0.00001 -0.00004 0.00003 5 2 C 1S -0.27476 -0.14267 0.00857 -0.07172 0.17412 6 1PX -0.03761 0.28507 -0.06646 -0.28412 -0.02436 7 1PY 0.20846 0.01807 -0.28327 0.09923 -0.21988 8 1PZ -0.00001 -0.00005 0.00005 -0.00001 0.00004 9 3 C 1S 0.22565 -0.19676 0.09973 0.02536 -0.21243 10 1PX -0.03490 -0.16362 -0.13677 0.17007 0.14852 11 1PY 0.30882 0.11173 -0.08513 -0.25923 0.08047 12 1PZ 0.00001 0.00003 0.00003 -0.00009 -0.00004 13 4 C 1S 0.22565 0.19676 0.09973 0.02536 0.21243 14 1PX -0.03490 0.16362 -0.13677 0.17007 -0.14852 15 1PY -0.30882 0.11173 0.08513 0.25923 0.08047 16 1PZ 0.00001 0.00006 0.00003 -0.00008 -0.00009 17 5 C 1S -0.27476 0.14267 0.00857 -0.07172 -0.17412 18 1PX -0.03761 -0.28507 -0.06646 -0.28412 0.02436 19 1PY -0.20846 0.01807 0.28327 -0.09923 -0.21988 20 1PZ -0.00005 0.00004 0.00011 -0.00009 -0.00014 21 6 C 1S 0.09121 -0.23898 0.02955 0.02953 0.18608 22 1PX 0.10731 -0.08581 0.35372 0.11252 0.14413 23 1PY -0.20443 -0.14436 0.13971 -0.30646 0.08108 24 1PZ -0.00006 -0.00003 0.00004 -0.00013 -0.00002 25 7 H 1S 0.04318 0.19632 0.26430 -0.01011 -0.20814 26 8 H 1S -0.25025 -0.07857 0.18669 -0.09008 0.24460 27 9 H 1S -0.25025 0.07857 0.18669 -0.09008 -0.24460 28 10 H 1S 0.04318 -0.19632 0.26430 -0.01012 0.20814 29 11 C 1S -0.17150 -0.25635 -0.08899 0.03312 -0.03274 30 1PX 0.05842 0.21618 0.26022 0.18572 0.26364 31 1PY -0.17950 -0.06781 -0.09458 0.29030 -0.24911 32 1PZ 0.00005 0.00008 0.00009 -0.00013 0.00011 33 12 H 1S -0.07734 -0.21252 -0.18363 -0.17960 -0.11036 34 13 H 1S -0.18705 -0.16687 -0.10419 0.19932 -0.19271 35 14 C 1S -0.17150 0.25635 -0.08899 0.03312 0.03274 36 1PX 0.05842 -0.21618 0.26022 0.18573 -0.26364 37 1PY 0.17950 -0.06781 0.09458 -0.29030 -0.24911 38 1PZ 0.00003 0.00001 -0.00001 -0.00016 -0.00005 39 15 H 1S -0.07734 0.21252 -0.18363 -0.17960 0.11036 40 16 H 1S -0.18705 0.16687 -0.10419 0.19932 0.19271 11 12 13 14 15 O O O O O Eigenvalues -- -0.52463 -0.52048 -0.50327 -0.48950 -0.48377 1 1 C 1S 0.02989 0.05119 -0.06314 0.00010 0.01583 2 1PX -0.30915 -0.28039 -0.13745 -0.00005 0.01296 3 1PY 0.02596 0.07396 0.01608 0.00210 0.39485 4 1PZ 0.00004 -0.00015 0.00018 0.35645 -0.00192 5 2 C 1S 0.06591 -0.02587 0.07048 0.00028 0.07026 6 1PX 0.03279 0.20796 0.10490 -0.00086 -0.19894 7 1PY 0.45492 0.05475 -0.10523 -0.00077 -0.16522 8 1PZ -0.00007 -0.00024 0.00021 0.36466 -0.00186 9 3 C 1S 0.04429 -0.05567 0.00976 -0.00039 -0.06535 10 1PX 0.17429 -0.31501 -0.15120 -0.00003 0.01676 11 1PY 0.01933 -0.23693 0.04276 -0.00109 -0.17617 12 1PZ -0.00002 -0.00023 0.00032 0.41191 -0.00203 13 4 C 1S -0.04429 -0.05567 -0.00976 -0.00031 -0.06535 14 1PX -0.17428 -0.31500 0.15120 -0.00015 0.01676 15 1PY 0.01933 0.23693 0.04276 0.00107 0.17617 16 1PZ 0.00005 -0.00033 0.00009 0.41191 -0.00200 17 5 C 1S -0.06591 -0.02588 -0.07047 0.00032 0.07026 18 1PX -0.03280 0.20796 -0.10490 -0.00091 -0.19894 19 1PY 0.45492 -0.05475 -0.10523 0.00063 0.16523 20 1PZ 0.00025 -0.00028 0.00001 0.36466 -0.00183 21 6 C 1S -0.02989 0.05119 0.06314 0.00009 0.01583 22 1PX 0.30915 -0.28039 0.13745 -0.00011 0.01296 23 1PY 0.02595 -0.07396 0.01608 -0.00220 -0.39484 24 1PZ 0.00006 -0.00020 0.00008 0.35645 -0.00203 25 7 H 1S -0.19251 -0.18447 -0.13455 -0.00074 -0.12226 26 8 H 1S -0.29617 -0.06034 0.10441 0.00079 0.16449 27 9 H 1S 0.29617 -0.06034 -0.10441 0.00077 0.16449 28 10 H 1S 0.19251 -0.18447 0.13456 -0.00076 -0.12226 29 11 C 1S -0.02303 0.02351 -0.03972 -0.00007 -0.02880 30 1PX 0.14692 0.33680 0.17536 -0.00064 -0.13759 31 1PY -0.02976 -0.12028 0.45640 -0.00160 -0.29348 32 1PZ 0.00008 -0.00005 -0.00017 0.26512 -0.00112 33 12 H 1S -0.09652 -0.18684 -0.24674 0.00096 0.18457 34 13 H 1S -0.02613 -0.08296 0.30744 -0.00133 -0.23304 35 14 C 1S 0.02303 0.02351 0.03972 -0.00013 -0.02880 36 1PX -0.14693 0.33679 -0.17537 -0.00031 -0.13759 37 1PY -0.02976 0.12028 0.45640 0.00120 0.29348 38 1PZ 0.00002 -0.00017 0.00045 0.26512 -0.00112 39 15 H 1S 0.09652 -0.18683 0.24674 0.00068 0.18457 40 16 H 1S 0.02614 -0.08296 -0.30744 -0.00106 -0.23304 16 17 18 19 20 O O O O O Eigenvalues -- -0.44508 -0.42333 -0.39635 -0.39492 -0.31569 1 1 C 1S 0.02575 0.01978 -0.00005 0.00002 -0.00001 2 1PX 0.29240 -0.06093 0.00009 -0.00008 0.00005 3 1PY 0.00807 0.28083 -0.00012 0.00005 -0.00001 4 1PZ 0.00012 0.00023 0.44478 0.26137 0.32264 5 2 C 1S 0.02341 -0.02988 0.00003 -0.00006 0.00002 6 1PX -0.34204 0.11537 -0.00008 0.00022 0.00002 7 1PY 0.04986 -0.29122 0.00018 0.00003 0.00008 8 1PZ 0.00025 0.00010 0.22554 0.43020 0.36639 9 3 C 1S 0.06397 0.02319 -0.00006 0.00000 0.00005 10 1PX 0.29190 -0.12191 0.00003 -0.00006 0.00000 11 1PY -0.01290 0.37178 -0.00029 0.00007 0.00007 12 1PZ 0.00018 -0.00029 -0.36021 0.34969 -0.23236 13 4 C 1S -0.06397 0.02319 -0.00006 0.00002 -0.00003 14 1PX -0.29190 -0.12190 0.00017 0.00010 -0.00005 15 1PY -0.01291 -0.37178 0.00028 -0.00013 0.00005 16 1PZ -0.00017 -0.00014 -0.36018 -0.34972 0.23236 17 5 C 1S -0.02341 -0.02988 0.00005 0.00004 -0.00001 18 1PX 0.34204 0.11537 -0.00015 -0.00012 0.00001 19 1PY 0.04987 0.29122 -0.00025 0.00031 0.00015 20 1PZ -0.00006 0.00039 0.22558 -0.43018 -0.36639 21 6 C 1S -0.02575 0.01978 -0.00006 -0.00002 0.00002 22 1PX -0.29240 -0.06093 0.00009 0.00009 -0.00004 23 1PY 0.00807 -0.28083 -0.00001 -0.00001 0.00010 24 1PZ 0.00003 0.00026 0.44480 -0.26134 -0.32264 25 7 H 1S 0.23254 -0.14927 0.00007 -0.00009 0.00003 26 8 H 1S -0.02501 0.24147 -0.00012 0.00001 0.00000 27 9 H 1S 0.02501 0.24147 -0.00011 0.00012 -0.00002 28 10 H 1S -0.23254 -0.14927 0.00009 0.00002 -0.00003 29 11 C 1S 0.03696 -0.02483 -0.00001 -0.00003 -0.00001 30 1PX 0.30502 0.02266 -0.00002 -0.00013 -0.00003 31 1PY 0.06959 0.20311 -0.00035 -0.00027 0.00027 32 1PZ -0.00013 -0.00031 -0.34861 -0.35263 0.45571 33 12 H 1S -0.21125 -0.11561 0.00011 0.00011 -0.00002 34 13 H 1S 0.07554 0.16752 -0.00016 -0.00008 0.00002 35 14 C 1S -0.03696 -0.02483 0.00002 0.00001 -0.00001 36 1PX -0.30502 0.02267 -0.00013 0.00023 -0.00015 37 1PY 0.06958 -0.20311 0.00039 -0.00031 0.00023 38 1PZ 0.00032 -0.00047 -0.34865 0.35260 -0.45570 39 15 H 1S 0.21125 -0.11561 0.00013 -0.00014 0.00002 40 16 H 1S -0.07554 0.16752 -0.00018 0.00012 -0.00001 21 22 23 24 25 V V V V V Eigenvalues -- -0.02502 0.04201 0.04230 0.09832 0.14376 1 1 C 1S -0.00001 0.00000 0.00005 -0.00007 0.08010 2 1PX 0.00004 -0.00002 -0.00005 0.00004 0.02050 3 1PY 0.00002 -0.00001 0.00005 -0.00008 0.29173 4 1PZ 0.33207 -0.25463 -0.46482 0.33397 0.00006 5 2 C 1S -0.00002 -0.00006 -0.00003 0.00001 0.06722 6 1PX -0.00001 0.00012 0.00003 0.00000 -0.08131 7 1PY -0.00008 0.00004 0.00003 -0.00008 0.18334 8 1PZ -0.36681 0.42614 0.24832 -0.34500 -0.00006 9 3 C 1S 0.00003 0.00000 0.00007 0.00005 0.11696 10 1PX -0.00002 0.00001 0.00003 0.00007 -0.11657 11 1PY 0.00009 0.00001 0.00007 0.00000 0.49736 12 1PZ -0.24644 -0.37396 0.35488 0.44473 -0.00001 13 4 C 1S 0.00002 0.00000 -0.00006 -0.00006 -0.11697 14 1PX 0.00005 0.00009 0.00009 0.00013 0.11654 15 1PY -0.00008 -0.00006 0.00005 -0.00001 0.49735 16 1PZ -0.24644 -0.37398 -0.35486 -0.44473 -0.00001 17 5 C 1S 0.00000 -0.00003 0.00001 -0.00003 -0.06721 18 1PX 0.00000 0.00005 0.00002 0.00005 0.08127 19 1PY 0.00017 -0.00018 0.00011 -0.00017 0.18333 20 1PZ -0.36681 0.42613 -0.24834 0.34500 0.00017 21 6 C 1S -0.00002 -0.00001 -0.00006 0.00005 -0.08010 22 1PX 0.00002 0.00001 0.00003 0.00002 -0.02051 23 1PY -0.00012 0.00007 -0.00009 -0.00001 0.29173 24 1PZ 0.33207 -0.25461 0.46483 -0.33396 0.00000 25 7 H 1S -0.00001 -0.00001 -0.00002 0.00000 0.07614 26 8 H 1S 0.00001 0.00004 0.00004 -0.00005 0.19881 27 9 H 1S 0.00001 0.00006 -0.00001 0.00008 -0.19881 28 10 H 1S -0.00001 0.00001 0.00003 -0.00003 -0.07612 29 11 C 1S -0.00001 0.00003 0.00001 0.00006 -0.01471 30 1PX -0.00006 0.00000 0.00000 0.00005 -0.01443 31 1PY 0.00023 0.00016 0.00015 0.00012 0.10428 32 1PZ 0.44096 0.33723 0.31037 0.26769 -0.00012 33 12 H 1S 0.00002 0.00002 0.00004 0.00004 0.09186 34 13 H 1S -0.00003 -0.00004 -0.00006 -0.00007 -0.15371 35 14 C 1S 0.00000 0.00003 0.00000 -0.00001 0.01471 36 1PX 0.00012 0.00012 -0.00008 -0.00008 0.01442 37 1PY -0.00021 -0.00015 0.00015 0.00015 0.10428 38 1PZ 0.44096 0.33722 -0.31039 -0.26770 0.00014 39 15 H 1S 0.00002 0.00003 -0.00004 -0.00003 -0.09188 40 16 H 1S -0.00002 -0.00005 0.00006 0.00006 0.15372 26 27 28 29 30 V V V V V Eigenvalues -- 0.14645 0.15763 0.17106 0.19248 0.20050 1 1 C 1S 0.00988 -0.18153 0.15359 -0.17683 -0.34106 2 1PX 0.12796 0.03526 0.12022 0.35727 0.15432 3 1PY 0.01625 -0.36618 0.37411 0.11148 0.03263 4 1PZ -0.00002 -0.00005 0.00004 -0.00005 -0.00006 5 2 C 1S -0.17190 -0.11852 -0.15497 0.27690 0.21014 6 1PX 0.39287 0.16423 0.36039 0.15764 0.21183 7 1PY -0.15100 -0.12364 -0.02848 0.28526 0.10630 8 1PZ -0.00004 0.00002 -0.00010 -0.00005 -0.00003 9 3 C 1S 0.15668 0.38178 0.19687 -0.19104 -0.22515 10 1PX 0.40164 0.17105 0.25984 0.01495 0.23229 11 1PY -0.11703 0.27430 -0.14155 0.12306 0.07153 12 1PZ -0.00007 -0.00008 0.00001 -0.00001 0.00003 13 4 C 1S 0.15667 -0.38178 -0.19687 -0.19105 0.22516 14 1PX 0.40165 -0.17104 -0.25984 0.01495 -0.23231 15 1PY 0.11707 0.27430 -0.14155 -0.12306 0.07154 16 1PZ 0.00015 0.00005 -0.00005 0.00005 -0.00009 17 5 C 1S -0.17190 0.11851 0.15496 0.27691 -0.21012 18 1PX 0.39288 -0.16423 -0.36039 0.15764 -0.21183 19 1PY 0.15102 -0.12364 -0.02848 -0.28526 0.10629 20 1PZ -0.00001 -0.00006 0.00005 -0.00014 0.00005 21 6 C 1S 0.00987 0.18153 -0.15359 -0.17684 0.34106 22 1PX 0.12796 -0.03526 -0.12022 0.35728 -0.15429 23 1PY -0.01622 -0.36618 0.37411 -0.11148 0.03264 24 1PZ 0.00002 -0.00005 0.00006 -0.00003 0.00006 25 7 H 1S -0.16747 -0.07654 -0.07821 -0.13021 0.15828 26 8 H 1S -0.00557 -0.03593 0.13246 0.06876 -0.06657 27 9 H 1S -0.00559 0.03593 -0.13246 0.06876 0.06656 28 10 H 1S -0.16748 0.07653 0.07821 -0.13021 -0.15831 29 11 C 1S 0.05400 0.06419 0.03830 0.12450 -0.16860 30 1PX 0.15191 0.03528 -0.01829 0.07680 -0.26090 31 1PY -0.01323 0.01911 -0.05307 -0.17328 0.14065 32 1PZ -0.00007 -0.00009 0.00005 0.00009 -0.00006 33 12 H 1S 0.13988 -0.01127 -0.10528 -0.11227 -0.05363 34 13 H 1S -0.05641 -0.11023 0.04022 0.09045 -0.00830 35 14 C 1S 0.05400 -0.06419 -0.03830 0.12450 0.16859 36 1PX 0.15191 -0.03528 0.01829 0.07679 0.26088 37 1PY 0.01324 0.01911 -0.05307 0.17328 0.14064 38 1PZ -0.00007 0.00009 -0.00007 0.00008 -0.00003 39 15 H 1S 0.13988 0.01127 0.10528 -0.11227 0.05363 40 16 H 1S -0.05639 0.11023 -0.04022 0.09045 0.00829 31 32 33 34 35 V V V V V Eigenvalues -- 0.20137 0.21490 0.21790 0.22057 0.22225 1 1 C 1S -0.12877 0.30574 -0.08789 -0.07231 -0.08805 2 1PX -0.24467 0.04520 0.07085 0.02694 -0.25915 3 1PY 0.06899 -0.11267 0.03361 0.06930 -0.10077 4 1PZ 0.00003 0.00004 0.00000 -0.00001 0.00003 5 2 C 1S -0.18039 -0.12818 -0.09740 0.24249 -0.24852 6 1PX -0.04089 -0.18342 0.09716 -0.03323 -0.07302 7 1PY 0.10620 -0.07656 0.31464 -0.10624 0.15762 8 1PZ -0.00004 0.00001 -0.00008 0.00003 -0.00004 9 3 C 1S -0.19099 -0.19764 0.12425 -0.12294 -0.00951 10 1PX 0.19722 0.23381 -0.15834 -0.05783 0.04689 11 1PY 0.12603 0.12610 -0.09937 0.13841 0.04897 12 1PZ -0.00001 0.00001 0.00004 0.00004 0.00005 13 4 C 1S -0.19098 0.19765 0.12424 -0.12294 0.00952 14 1PX 0.19721 -0.23381 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0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PX 1.07582 37 1PY 0.00000 1.11888 38 1PZ 0.00000 0.00000 1.04767 39 15 H 1S 0.00000 0.00000 0.00000 0.84180 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.84361 Gross orbital populations: 1 1 1 C 1S 1.10713 2 1PX 1.04555 3 1PY 0.99087 4 1PZ 0.99461 5 2 C 1S 1.11380 6 1PX 0.97901 7 1PY 1.07028 8 1PZ 1.00633 9 3 C 1S 1.08949 10 1PX 0.94793 11 1PY 0.94901 12 1PZ 0.95140 13 4 C 1S 1.08949 14 1PX 0.94793 15 1PY 0.94901 16 1PZ 0.95140 17 5 C 1S 1.11380 18 1PX 0.97901 19 1PY 1.07028 20 1PZ 1.00633 21 6 C 1S 1.10713 22 1PX 1.04555 23 1PY 0.99087 24 1PZ 0.99461 25 7 H 1S 0.85387 26 8 H 1S 0.84926 27 9 H 1S 0.84926 28 10 H 1S 0.85387 29 11 C 1S 1.12369 30 1PX 1.07582 31 1PY 1.11888 32 1PZ 1.04767 33 12 H 1S 0.84180 34 13 H 1S 0.84362 35 14 C 1S 1.12369 36 1PX 1.07582 37 1PY 1.11888 38 1PZ 1.04767 39 15 H 1S 0.84180 40 16 H 1S 0.84361 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138157 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169424 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937818 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.937818 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169424 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138157 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.853874 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849255 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849255 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853874 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366059 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841798 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.843615 0.000000 0.000000 0.000000 14 C 0.000000 4.366059 0.000000 0.000000 15 H 0.000000 0.000000 0.841798 0.000000 16 H 0.000000 0.000000 0.000000 0.843615 Mulliken charges: 1 1 C -0.138157 2 C -0.169424 3 C 0.062182 4 C 0.062182 5 C -0.169424 6 C -0.138157 7 H 0.146126 8 H 0.150745 9 H 0.150745 10 H 0.146126 11 C -0.366059 12 H 0.158202 13 H 0.156385 14 C -0.366059 15 H 0.158202 16 H 0.156385 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007969 2 C -0.018679 3 C 0.062182 4 C 0.062182 5 C -0.018679 6 C 0.007969 11 C -0.051472 14 C -0.051472 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2460 Y= 0.0000 Z= 0.0003 Tot= 0.2460 N-N= 1.866683670583D+02 E-N=-3.231336515948D+02 KE=-2.480835534662D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086349 -1.081349 2 O -1.009419 -1.000132 3 O -0.986895 -0.982690 4 O -0.899547 -0.888588 5 O -0.832950 -0.832234 6 O -0.764136 -0.752335 7 O -0.716598 -0.712501 8 O -0.625649 -0.604312 9 O -0.602164 -0.556514 10 O -0.589351 -0.589844 11 O -0.524626 -0.505935 12 O -0.520479 -0.476485 13 O -0.503268 -0.506174 14 O -0.489498 -0.472700 15 O -0.483773 -0.468006 16 O -0.445081 -0.422642 17 O -0.423332 -0.419226 18 O -0.396354 -0.399904 19 O -0.394916 -0.395015 20 O -0.315691 -0.337592 21 V -0.025022 -0.291017 22 V 0.042009 -0.252203 23 V 0.042300 -0.247875 24 V 0.098316 -0.215639 25 V 0.143755 -0.196691 26 V 0.146452 -0.192303 27 V 0.157626 -0.207676 28 V 0.171062 -0.177249 29 V 0.192483 -0.180416 30 V 0.200499 -0.188935 31 V 0.201372 -0.206678 32 V 0.214897 -0.188822 33 V 0.217899 -0.200696 34 V 0.220569 -0.217510 35 V 0.222251 -0.214189 36 V 0.225224 -0.215617 37 V 0.227158 -0.182063 38 V 0.230274 -0.198157 39 V 0.231223 -0.221455 40 V 0.242850 -0.220073 Total kinetic energy from orbitals=-2.480835534662D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000051 -0.000047508 -0.000009115 2 6 -0.000058879 -0.000016056 -0.000001299 3 6 0.000031935 -0.000012461 -0.000001349 4 6 0.000034405 0.000013769 -0.000001260 5 6 -0.000059342 0.000015029 -0.000001585 6 6 0.000000934 0.000048466 -0.000009372 7 1 0.000001695 0.000001186 0.000005433 8 1 0.000012433 0.000013141 0.000008623 9 1 0.000012327 -0.000013334 0.000008825 10 1 0.000001635 -0.000001361 0.000005354 11 6 0.000095794 0.000094290 0.000003910 12 1 -0.000031656 -0.000058533 0.000007504 13 1 -0.000053667 -0.000001264 -0.000013411 14 6 0.000097637 -0.000094986 0.000002720 15 1 -0.000031668 0.000058393 0.000007985 16 1 -0.000053637 0.000001231 -0.000012962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097637 RMS 0.000037471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081585 RMS 0.000022076 Search for a local minimum. Step number 1 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01035 0.01454 0.01591 0.01770 0.01851 Eigenvalues --- 0.01997 0.02076 0.02182 0.02433 0.02836 Eigenvalues --- 0.02836 0.02836 0.02836 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22430 0.24445 0.25000 Eigenvalues --- 0.25000 0.32867 0.34050 0.34806 0.34806 Eigenvalues --- 0.34964 0.34964 0.35069 0.35999 0.35999 Eigenvalues --- 0.36052 0.36052 0.36631 0.53123 0.54833 Eigenvalues --- 0.56418 0.56418 RFO step: Lambda=-2.10429702D-07 EMin= 1.03485371D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00020677 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54503 0.00000 0.00000 -0.00001 -0.00001 2.54502 R2 2.75546 0.00004 0.00000 0.00011 0.00011 2.75557 R3 2.05734 0.00000 0.00000 -0.00001 -0.00001 2.05733 R4 2.78423 0.00004 0.00000 0.00012 0.00012 2.78435 R5 2.05991 -0.00001 0.00000 -0.00004 -0.00004 2.05987 R6 2.81079 0.00006 0.00000 0.00017 0.00017 2.81096 R7 2.53893 0.00003 0.00000 0.00005 0.00005 2.53898 R8 2.78423 0.00004 0.00000 0.00012 0.00012 2.78435 R9 2.53893 0.00003 0.00000 0.00005 0.00005 2.53898 R10 2.54503 -0.00001 0.00000 -0.00001 -0.00001 2.54502 R11 2.05991 -0.00001 0.00000 -0.00004 -0.00004 2.05987 R12 2.05734 0.00000 0.00000 -0.00001 -0.00001 2.05733 R13 2.04084 -0.00001 0.00000 -0.00002 -0.00002 2.04082 R14 2.04000 0.00000 0.00000 -0.00001 -0.00001 2.04000 R15 2.04084 -0.00001 0.00000 -0.00002 -0.00002 2.04082 R16 2.04000 0.00000 0.00000 -0.00001 -0.00001 2.04000 A1 2.10626 0.00000 0.00000 -0.00001 -0.00001 2.10625 A2 2.12938 0.00000 0.00000 0.00001 0.00001 2.12938 A3 2.04755 0.00000 0.00000 0.00000 0.00000 2.04755 A4 2.13211 0.00001 0.00000 0.00006 0.00006 2.13217 A5 2.12040 0.00001 0.00000 0.00005 0.00005 2.12045 A6 2.03068 -0.00002 0.00000 -0.00011 -0.00011 2.03056 A7 2.04482 -0.00001 0.00000 -0.00005 -0.00005 2.04477 A8 2.09616 -0.00001 0.00000 -0.00004 -0.00004 2.09612 A9 2.14220 0.00002 0.00000 0.00009 0.00009 2.14229 A10 2.04482 -0.00001 0.00000 -0.00005 -0.00005 2.04477 A11 2.14220 0.00002 0.00000 0.00009 0.00009 2.14229 A12 2.09616 -0.00001 0.00000 -0.00004 -0.00004 2.09612 A13 2.13210 0.00001 0.00000 0.00006 0.00006 2.13217 A14 2.03068 -0.00002 0.00000 -0.00011 -0.00011 2.03056 A15 2.12041 0.00001 0.00000 0.00005 0.00005 2.12045 A16 2.10626 0.00000 0.00000 -0.00001 -0.00001 2.10625 A17 2.04755 0.00000 0.00000 0.00000 0.00000 2.04755 A18 2.12937 0.00000 0.00000 0.00001 0.00001 2.12938 A19 2.15928 -0.00005 0.00000 -0.00034 -0.00034 2.15894 A20 2.15377 -0.00003 0.00000 -0.00017 -0.00017 2.15360 A21 1.97014 0.00008 0.00000 0.00051 0.00051 1.97065 A22 2.15928 -0.00005 0.00000 -0.00033 -0.00033 2.15894 A23 2.15377 -0.00003 0.00000 -0.00017 -0.00017 2.15360 A24 1.97014 0.00008 0.00000 0.00051 0.00051 1.97065 D1 0.00022 0.00000 0.00000 -0.00008 -0.00008 0.00014 D2 -3.14118 -0.00001 0.00000 -0.00029 -0.00029 -3.14147 D3 3.14151 0.00000 0.00000 0.00021 0.00021 -3.14146 D4 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D5 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D6 3.14123 0.00001 0.00000 0.00028 0.00028 3.14151 D7 -3.14138 -0.00001 0.00000 -0.00028 -0.00028 3.14152 D8 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D9 -0.00004 0.00000 0.00000 0.00008 0.00008 0.00004 D10 3.14143 0.00000 0.00000 0.00015 0.00015 3.14158 D11 3.14137 0.00000 0.00000 0.00029 0.00029 -3.14153 D12 -0.00035 0.00001 0.00000 0.00036 0.00036 0.00001 D13 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D14 3.14114 0.00000 0.00000 0.00008 0.00008 3.14122 D15 3.14145 0.00000 0.00000 -0.00008 -0.00008 3.14138 D16 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D17 3.14116 0.00001 0.00000 0.00020 0.00020 3.14136 D18 -0.00052 0.00001 0.00000 0.00035 0.00035 -0.00017 D19 -0.00057 0.00001 0.00000 0.00028 0.00028 -0.00029 D20 3.14094 0.00001 0.00000 0.00043 0.00043 3.14136 D21 0.00042 0.00000 0.00000 -0.00008 -0.00008 0.00034 D22 -3.14102 0.00000 0.00000 -0.00029 -0.00028 -3.14130 D23 -3.14100 0.00000 0.00000 -0.00015 -0.00015 -3.14115 D24 0.00075 -0.00001 0.00000 -0.00036 -0.00036 0.00039 D25 0.00054 -0.00001 0.00000 -0.00027 -0.00027 0.00027 D26 -3.14093 -0.00001 0.00000 -0.00044 -0.00044 -3.14138 D27 -3.14124 -0.00001 0.00000 -0.00018 -0.00018 -3.14142 D28 0.00048 -0.00001 0.00000 -0.00036 -0.00036 0.00012 D29 -0.00025 0.00000 0.00000 0.00008 0.00008 -0.00017 D30 -3.14155 0.00000 0.00000 -0.00021 -0.00021 3.14142 D31 3.14118 0.00001 0.00000 0.00030 0.00030 3.14148 D32 -0.00012 0.00000 0.00000 0.00001 0.00001 -0.00011 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000741 0.001800 YES RMS Displacement 0.000207 0.001200 YES Predicted change in Energy=-1.052148D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3468 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4581 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0887 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4733 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0901 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4874 -DE/DX = 0.0001 ! ! R7 R(3,14) 1.3435 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4733 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3435 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3468 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0901 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0887 -DE/DX = 0.0 ! ! R13 R(11,12) 1.08 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0795 -DE/DX = 0.0 ! ! R15 R(14,15) 1.08 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0795 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6799 -DE/DX = 0.0 ! ! A2 A(2,1,7) 122.0042 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.3159 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.1607 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.4902 -DE/DX = 0.0 ! ! A6 A(3,2,8) 116.3491 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.1594 -DE/DX = 0.0 ! ! A8 A(2,3,14) 120.1013 -DE/DX = 0.0 ! ! A9 A(4,3,14) 122.7393 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.1596 -DE/DX = 0.0 ! ! A11 A(3,4,11) 122.7391 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.1013 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.1606 -DE/DX = 0.0 ! ! A14 A(4,5,9) 116.3492 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.4903 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.6799 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.316 -DE/DX = 0.0 ! ! A18 A(5,6,10) 122.0041 -DE/DX = 0.0 ! ! A19 A(4,11,12) 123.7175 -DE/DX = -0.0001 ! ! A20 A(4,11,13) 123.402 -DE/DX = 0.0 ! ! A21 A(12,11,13) 112.8805 -DE/DX = 0.0001 ! ! A22 A(3,14,15) 123.7175 -DE/DX = -0.0001 ! ! A23 A(3,14,16) 123.4021 -DE/DX = 0.0 ! ! A24 A(15,14,16) 112.8805 -DE/DX = 0.0001 ! ! D1 D(6,1,2,3) 0.0125 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.9761 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -180.0046 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0067 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0044 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.9794 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 180.0119 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.0042 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.002 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) 179.9907 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -180.0129 -DE/DX = 0.0 ! ! D12 D(8,2,3,14) -0.0201 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0154 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 179.9743 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) 179.9921 -DE/DX = 0.0 ! ! D16 D(14,3,4,11) -0.0182 -DE/DX = 0.0 ! ! D17 D(2,3,14,15) 179.9752 -DE/DX = 0.0 ! ! D18 D(2,3,14,16) -0.0299 -DE/DX = 0.0 ! ! D19 D(4,3,14,15) -0.0325 -DE/DX = 0.0 ! ! D20 D(4,3,14,16) 179.9624 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.024 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) -179.967 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -179.966 -DE/DX = 0.0 ! ! D24 D(11,4,5,9) 0.043 -DE/DX = 0.0 ! ! D25 D(3,4,11,12) 0.0309 -DE/DX = 0.0 ! ! D26 D(3,4,11,13) -179.9621 -DE/DX = 0.0 ! ! D27 D(5,4,11,12) -179.9796 -DE/DX = 0.0 ! ! D28 D(5,4,11,13) 0.0273 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) -0.0144 -DE/DX = 0.0 ! ! D30 D(4,5,6,10) 180.0025 -DE/DX = 0.0 ! ! D31 D(9,5,6,1) 179.9761 -DE/DX = 0.0 ! ! D32 D(9,5,6,10) -0.0069 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.848844 -0.729066 0.000241 2 6 0 -0.690578 -1.416241 0.000042 3 6 0 0.620318 -0.743702 -0.000115 4 6 0 0.620314 0.743703 -0.000092 5 6 0 -0.690583 1.416240 -0.000267 6 6 0 -1.848847 0.729060 0.000036 7 1 0 -2.816140 -1.228667 0.000282 8 1 0 -0.675161 -2.506187 -0.000196 9 1 0 -0.675168 2.506186 -0.000810 10 1 0 -2.816144 1.228659 -0.000135 11 6 0 1.750425 1.470315 0.000282 12 1 0 2.740492 1.038933 0.000108 13 1 0 1.762912 2.549766 0.000899 14 6 0 1.750429 -1.470311 -0.000123 15 1 0 2.740495 -1.038926 -0.000623 16 1 0 1.762919 -2.549762 0.000452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346770 0.000000 3 C 2.469205 1.473349 0.000000 4 C 2.875029 2.526617 1.487405 0.000000 5 C 2.438013 2.832481 2.526620 1.473349 0.000000 6 C 1.458126 2.438012 2.875031 2.469204 1.346771 7 H 1.088698 2.133822 3.470509 3.962254 3.393159 8 H 2.129716 1.090055 2.187377 3.498577 3.922457 9 H 3.441565 3.922457 3.498579 2.187378 1.090055 10 H 2.183657 3.393159 3.962257 3.470508 2.133822 11 C 4.218058 3.780304 2.485762 1.343546 2.441607 12 H 4.918112 4.219019 2.770005 2.140634 3.451758 13 H 4.878065 4.663564 3.486037 2.137146 2.702688 14 C 3.674808 2.441606 1.343544 2.485763 3.780306 15 H 4.599788 3.451757 2.140633 2.770006 4.219021 16 H 4.044721 2.702687 2.137145 3.486038 4.663566 6 7 8 9 10 6 C 0.000000 7 H 2.183655 0.000000 8 H 3.441564 2.493160 0.000000 9 H 2.129718 4.304984 5.012373 0.000000 10 H 1.088698 2.457326 4.304983 2.493161 0.000000 11 C 3.674809 5.304528 4.657900 2.637524 4.572959 12 H 4.599788 6.001514 4.922861 3.717468 5.559874 13 H 4.044722 5.936689 5.613097 2.438470 4.765824 14 C 4.218059 4.572958 2.637523 4.657902 5.304529 15 H 4.918113 5.559874 3.717467 4.922862 6.001515 16 H 4.878066 4.765823 2.438469 5.613099 5.936690 11 12 13 14 15 11 C 0.000000 12 H 1.079964 0.000000 13 H 1.079523 1.799522 0.000000 14 C 2.940626 2.697504 4.020097 0.000000 15 H 2.697504 2.077859 3.719460 1.079965 0.000000 16 H 4.020096 3.719460 5.099528 1.079523 1.799523 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.848844 -0.729065 -0.000241 2 6 0 0.690579 -1.416241 -0.000042 3 6 0 -0.620318 -0.743702 0.000115 4 6 0 -0.620314 0.743703 0.000092 5 6 0 0.690583 1.416240 0.000267 6 6 0 1.848847 0.729061 -0.000036 7 1 0 2.816141 -1.228666 -0.000282 8 1 0 0.675162 -2.506187 0.000196 9 1 0 0.675167 2.506186 0.000810 10 1 0 2.816144 1.228660 0.000135 11 6 0 -1.750425 1.470314 -0.000282 12 1 0 -2.740492 1.038932 -0.000108 13 1 0 -1.762913 2.549765 -0.000899 14 6 0 -1.750428 -1.470312 0.000123 15 1 0 -2.740494 -1.038927 0.000623 16 1 0 -1.762918 -2.549763 -0.000452 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2182472 2.3558371 1.3601635 1|1| IMPERIAL COLLEGE-CHWS-280|FOpt|RPM6|ZDO|C8H8|JR3915|25-Jan-2018|0 ||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop =full gfprint||Title Card Required||0,1|C,-1.848844,-0.729066,0.000241 |C,-0.690578,-1.416241,0.000042|C,0.620318,-0.743702,-0.000115|C,0.620 314,0.743703,-0.000092|C,-0.690583,1.41624,-0.000267|C,-1.848847,0.729 06,0.000036|H,-2.81614,-1.228667,0.000282|H,-0.675161,-2.506187,-0.000 196|H,-0.675168,2.506186,-0.00081|H,-2.816144,1.228659,-0.000135|C,1.7 50425,1.470315,0.000282|H,2.740492,1.038933,0.000108|H,1.762912,2.5497 66,0.000899|C,1.750429,-1.470311,-0.000123|H,2.740495,-1.038926,-0.000 623|H,1.762919,-2.549762,0.000452||Version=EM64W-G09RevD.01|State=1-A| HF=0.0872907|RMSD=6.218e-009|RMSF=3.747e-005|Dipole=-0.096787,0.000000 1,-0.000135|PG=C01 [X(C8H8)]||@ TWO ROADS DIVERGED IN A WOOD, AND I-- I TOOK THE ONE LESS TRAVELED BY, AND THAT HAS MADE ALL THE DIFFERENCE. -- ROBERT FROST Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 25 17:11:02 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 3\jegaaaaaaa.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.848844,-0.729066,0.000241 C,0,-0.690578,-1.416241,0.000042 C,0,0.620318,-0.743702,-0.000115 C,0,0.620314,0.743703,-0.000092 C,0,-0.690583,1.41624,-0.000267 C,0,-1.848847,0.72906,0.000036 H,0,-2.81614,-1.228667,0.000282 H,0,-0.675161,-2.506187,-0.000196 H,0,-0.675168,2.506186,-0.00081 H,0,-2.816144,1.228659,-0.000135 C,0,1.750425,1.470315,0.000282 H,0,2.740492,1.038933,0.000108 H,0,1.762912,2.549766,0.000899 C,0,1.750429,-1.470311,-0.000123 H,0,2.740495,-1.038926,-0.000623 H,0,1.762919,-2.549762,0.000452 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3468 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4581 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0887 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4733 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0901 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4874 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.3435 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4733 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3435 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3468 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0901 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0887 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.08 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0795 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.08 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0795 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.6799 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 122.0042 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.3159 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 122.1607 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.4902 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 116.3491 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.1594 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 120.1013 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 122.7393 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.1596 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 122.7391 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.1013 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 122.1606 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 116.3492 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.4903 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.6799 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.316 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 122.0041 calculate D2E/DX2 analytically ! ! A19 A(4,11,12) 123.7175 calculate D2E/DX2 analytically ! ! A20 A(4,11,13) 123.402 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 112.8805 calculate D2E/DX2 analytically ! ! A22 A(3,14,15) 123.7175 calculate D2E/DX2 analytically ! ! A23 A(3,14,16) 123.4021 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 112.8805 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0125 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.9761 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.9954 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0067 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0044 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.9794 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9881 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.0042 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.002 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,14) 179.9907 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.9871 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,14) -0.0201 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.0154 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 179.9743 calculate D2E/DX2 analytically ! ! D15 D(14,3,4,5) 179.9921 calculate D2E/DX2 analytically ! ! D16 D(14,3,4,11) -0.0182 calculate D2E/DX2 analytically ! ! D17 D(2,3,14,15) 179.9752 calculate D2E/DX2 analytically ! ! D18 D(2,3,14,16) -0.0299 calculate D2E/DX2 analytically ! ! D19 D(4,3,14,15) -0.0325 calculate D2E/DX2 analytically ! ! D20 D(4,3,14,16) 179.9624 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 0.024 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,9) -179.967 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -179.966 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,9) 0.043 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,12) 0.0309 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,13) -179.9621 calculate D2E/DX2 analytically ! ! D27 D(5,4,11,12) -179.9796 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,13) 0.0273 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) -0.0144 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,10) -179.9975 calculate D2E/DX2 analytically ! ! D31 D(9,5,6,1) 179.9761 calculate D2E/DX2 analytically ! ! D32 D(9,5,6,10) -0.0069 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.848844 -0.729066 0.000241 2 6 0 -0.690578 -1.416241 0.000042 3 6 0 0.620318 -0.743702 -0.000115 4 6 0 0.620314 0.743703 -0.000092 5 6 0 -0.690583 1.416240 -0.000267 6 6 0 -1.848847 0.729060 0.000036 7 1 0 -2.816140 -1.228667 0.000282 8 1 0 -0.675161 -2.506187 -0.000196 9 1 0 -0.675168 2.506186 -0.000810 10 1 0 -2.816144 1.228659 -0.000135 11 6 0 1.750425 1.470315 0.000282 12 1 0 2.740492 1.038933 0.000108 13 1 0 1.762912 2.549766 0.000899 14 6 0 1.750429 -1.470311 -0.000123 15 1 0 2.740495 -1.038926 -0.000623 16 1 0 1.762919 -2.549762 0.000452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346770 0.000000 3 C 2.469205 1.473349 0.000000 4 C 2.875029 2.526617 1.487405 0.000000 5 C 2.438013 2.832481 2.526620 1.473349 0.000000 6 C 1.458126 2.438012 2.875031 2.469204 1.346771 7 H 1.088698 2.133822 3.470509 3.962254 3.393159 8 H 2.129716 1.090055 2.187377 3.498577 3.922457 9 H 3.441565 3.922457 3.498579 2.187378 1.090055 10 H 2.183657 3.393159 3.962257 3.470508 2.133822 11 C 4.218058 3.780304 2.485762 1.343546 2.441607 12 H 4.918112 4.219019 2.770005 2.140634 3.451758 13 H 4.878065 4.663564 3.486037 2.137146 2.702688 14 C 3.674808 2.441606 1.343544 2.485763 3.780306 15 H 4.599788 3.451757 2.140633 2.770006 4.219021 16 H 4.044721 2.702687 2.137145 3.486038 4.663566 6 7 8 9 10 6 C 0.000000 7 H 2.183655 0.000000 8 H 3.441564 2.493160 0.000000 9 H 2.129718 4.304984 5.012373 0.000000 10 H 1.088698 2.457326 4.304983 2.493161 0.000000 11 C 3.674809 5.304528 4.657900 2.637524 4.572959 12 H 4.599788 6.001514 4.922861 3.717468 5.559874 13 H 4.044722 5.936689 5.613097 2.438470 4.765824 14 C 4.218059 4.572958 2.637523 4.657902 5.304529 15 H 4.918113 5.559874 3.717467 4.922862 6.001515 16 H 4.878066 4.765823 2.438469 5.613099 5.936690 11 12 13 14 15 11 C 0.000000 12 H 1.079964 0.000000 13 H 1.079523 1.799522 0.000000 14 C 2.940626 2.697504 4.020097 0.000000 15 H 2.697504 2.077859 3.719460 1.079965 0.000000 16 H 4.020096 3.719460 5.099528 1.079523 1.799523 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.848844 -0.729065 -0.000241 2 6 0 0.690579 -1.416241 -0.000042 3 6 0 -0.620318 -0.743702 0.000115 4 6 0 -0.620314 0.743703 0.000092 5 6 0 0.690583 1.416240 0.000267 6 6 0 1.848847 0.729061 -0.000036 7 1 0 2.816141 -1.228666 -0.000282 8 1 0 0.675162 -2.506187 0.000196 9 1 0 0.675167 2.506186 0.000810 10 1 0 2.816144 1.228660 0.000135 11 6 0 -1.750425 1.470314 -0.000282 12 1 0 -2.740492 1.038932 -0.000108 13 1 0 -1.762913 2.549765 -0.000899 14 6 0 -1.750428 -1.470312 0.000123 15 1 0 -2.740494 -1.038927 0.000623 16 1 0 -1.762918 -2.549763 -0.000452 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2182472 2.3558371 1.3601635 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.493809709433 -1.377733256154 -0.000455390253 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.305004730184 -2.676306738206 -0.000079334752 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.172230236585 -1.405393263322 0.000217352250 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.172223867699 1.405394835366 0.000173888549 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 1.305011912650 2.676306628399 0.000504590623 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 3.493814212018 1.377725551088 -0.000067996396 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 5.321734638582 -2.321841547972 -0.000532869024 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 1.275871694420 -4.736006190175 0.000370420067 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 1.275880912286 4.736006055700 0.001530711913 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 5.321740231469 2.321831611250 0.000255146773 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 -3.307824738796 2.778491616074 -0.000532869024 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 33 - 33 -5.178779876870 1.963296985301 -0.000204056677 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 34 - 34 -3.331422612646 4.818358369953 -0.001698830048 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 35 - 38 -3.307829945013 -2.778486183172 0.000232470059 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 39 - 39 -5.178783883629 -1.963287467453 0.001177333126 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 -3.331431760783 -4.818352957034 -0.000854122467 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 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6683670583 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 3\jegaaaaaaa.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=898175. 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) = 0.872906530013E-01 A.U. after 2 cycles NFock= 1 Conv=0.57D-09 -V/T= 1.0035 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.51D-01 Max=4.75D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.28D-02 Max=4.99D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=1.14D-02 Max=7.20D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.44D-03 Max=8.90D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.73D-04 Max=1.19D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.34D-05 Max=1.74D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 43 RMS=2.99D-06 Max=2.05D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 33 RMS=4.99D-07 Max=2.47D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 8 RMS=4.91D-08 Max=2.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.75D-09 Max=4.01D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 74.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08635 -1.00942 -0.98689 -0.89955 -0.83295 Alpha occ. eigenvalues -- -0.76414 -0.71660 -0.62565 -0.60216 -0.58935 Alpha occ. eigenvalues -- -0.52463 -0.52048 -0.50327 -0.48950 -0.48377 Alpha occ. eigenvalues -- -0.44508 -0.42333 -0.39635 -0.39492 -0.31569 Alpha virt. eigenvalues -- -0.02502 0.04201 0.04230 0.09832 0.14376 Alpha virt. eigenvalues -- 0.14645 0.15763 0.17106 0.19248 0.20050 Alpha virt. eigenvalues -- 0.20137 0.21490 0.21790 0.22057 0.22225 Alpha virt. eigenvalues -- 0.22522 0.22716 0.23027 0.23122 0.24285 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08635 -1.00942 -0.98689 -0.89955 -0.83295 1 1 C 1S 0.33427 0.36963 0.17346 0.28915 0.28443 2 1PX -0.11561 -0.02839 -0.08439 -0.07218 0.19072 3 1PY 0.04674 0.06064 -0.11962 -0.18980 0.12392 4 1PZ 0.00004 0.00003 0.00001 0.00001 0.00000 5 2 C 1S 0.35013 0.13723 0.37814 0.28290 -0.21147 6 1PX -0.00347 0.17979 -0.03911 0.19294 0.15746 7 1PY 0.11793 0.05533 0.00096 0.01403 -0.01203 8 1PZ 0.00000 -0.00001 0.00001 -0.00002 -0.00003 9 3 C 1S 0.39203 -0.30082 0.30431 -0.14477 -0.16613 10 1PX 0.05119 0.18271 0.00279 0.16520 -0.24530 11 1PY 0.04425 -0.01648 -0.20406 0.09605 -0.06977 12 1PZ -0.00001 0.00000 -0.00001 -0.00002 0.00000 13 4 C 1S 0.39203 -0.30081 -0.30431 0.14477 -0.16613 14 1PX 0.05119 0.18271 -0.00279 -0.16520 -0.24530 15 1PY -0.04425 0.01648 -0.20406 0.09605 0.06977 16 1PZ -0.00001 0.00003 0.00002 -0.00005 -0.00005 17 5 C 1S 0.35013 0.13723 -0.37814 -0.28290 -0.21147 18 1PX -0.00347 0.17979 0.03911 -0.19294 0.15745 19 1PY -0.11793 -0.05533 0.00096 0.01403 0.01203 20 1PZ -0.00003 -0.00001 0.00001 0.00000 -0.00002 21 6 C 1S 0.33426 0.36963 -0.17346 -0.28915 0.28443 22 1PX -0.11561 -0.02839 0.08439 0.07218 0.19072 23 1PY -0.04674 -0.06064 -0.11962 -0.18980 -0.12392 24 1PZ 0.00002 0.00001 -0.00003 -0.00006 -0.00003 25 7 H 1S 0.09871 0.14315 0.06985 0.14222 0.19343 26 8 H 1S 0.10971 0.03188 0.17482 0.11644 -0.08723 27 9 H 1S 0.10970 0.03188 -0.17482 -0.11644 -0.08723 28 10 H 1S 0.09871 0.14315 -0.06984 -0.14222 0.19343 29 11 C 1S 0.18951 -0.33456 -0.30693 0.34888 0.29561 30 1PX 0.08810 -0.06597 -0.11073 0.03690 -0.10980 31 1PY -0.06204 0.08583 0.00851 -0.00928 0.00969 32 1PZ 0.00002 -0.00003 -0.00002 0.00000 -0.00002 33 12 H 1S 0.06826 -0.14961 -0.09081 0.13846 0.19994 34 13 H 1S 0.06308 -0.11398 -0.13957 0.15525 0.14331 35 14 C 1S 0.18952 -0.33456 0.30693 -0.34888 0.29561 36 1PX 0.08810 -0.06597 0.11073 -0.03690 -0.10980 37 1PY 0.06204 -0.08583 0.00851 -0.00928 -0.00969 38 1PZ 0.00000 0.00000 -0.00001 0.00000 0.00001 39 15 H 1S 0.06826 -0.14961 0.09081 -0.13846 0.19994 40 16 H 1S 0.06308 -0.11398 0.13957 -0.15525 0.14331 6 7 8 9 10 O O O O O Eigenvalues -- -0.76414 -0.71660 -0.62565 -0.60216 -0.58935 1 1 C 1S 0.09120 0.23898 0.02955 0.02953 -0.18608 2 1PX 0.10731 0.08581 0.35372 0.11253 -0.14413 3 1PY 0.20443 -0.14436 -0.13971 0.30646 0.08108 4 1PZ -0.00001 -0.00002 -0.00001 -0.00004 0.00003 5 2 C 1S -0.27476 -0.14267 0.00857 -0.07172 0.17412 6 1PX -0.03761 0.28507 -0.06646 -0.28412 -0.02436 7 1PY 0.20846 0.01807 -0.28327 0.09923 -0.21988 8 1PZ -0.00001 -0.00005 0.00005 -0.00001 0.00004 9 3 C 1S 0.22565 -0.19676 0.09973 0.02536 -0.21243 10 1PX -0.03490 -0.16362 -0.13677 0.17007 0.14852 11 1PY 0.30882 0.11173 -0.08513 -0.25923 0.08047 12 1PZ 0.00001 0.00003 0.00003 -0.00009 -0.00004 13 4 C 1S 0.22565 0.19676 0.09973 0.02536 0.21243 14 1PX -0.03490 0.16362 -0.13677 0.17007 -0.14852 15 1PY -0.30882 0.11173 0.08513 0.25923 0.08047 16 1PZ 0.00001 0.00006 0.00003 -0.00008 -0.00009 17 5 C 1S -0.27476 0.14267 0.00857 -0.07172 -0.17412 18 1PX -0.03761 -0.28507 -0.06646 -0.28412 0.02436 19 1PY -0.20846 0.01807 0.28327 -0.09923 -0.21988 20 1PZ -0.00005 0.00004 0.00011 -0.00009 -0.00014 21 6 C 1S 0.09121 -0.23898 0.02955 0.02953 0.18608 22 1PX 0.10731 -0.08581 0.35372 0.11252 0.14413 23 1PY -0.20443 -0.14436 0.13971 -0.30646 0.08108 24 1PZ -0.00006 -0.00003 0.00004 -0.00013 -0.00002 25 7 H 1S 0.04318 0.19632 0.26430 -0.01011 -0.20814 26 8 H 1S -0.25025 -0.07857 0.18669 -0.09008 0.24460 27 9 H 1S -0.25025 0.07857 0.18669 -0.09008 -0.24460 28 10 H 1S 0.04318 -0.19632 0.26430 -0.01012 0.20814 29 11 C 1S -0.17150 -0.25635 -0.08899 0.03312 -0.03274 30 1PX 0.05842 0.21618 0.26022 0.18572 0.26364 31 1PY -0.17950 -0.06781 -0.09458 0.29030 -0.24911 32 1PZ 0.00005 0.00008 0.00009 -0.00013 0.00011 33 12 H 1S -0.07734 -0.21252 -0.18363 -0.17960 -0.11036 34 13 H 1S -0.18705 -0.16687 -0.10419 0.19932 -0.19271 35 14 C 1S -0.17150 0.25635 -0.08899 0.03312 0.03274 36 1PX 0.05842 -0.21618 0.26022 0.18573 -0.26364 37 1PY 0.17950 -0.06781 0.09458 -0.29030 -0.24911 38 1PZ 0.00003 0.00001 -0.00001 -0.00016 -0.00005 39 15 H 1S -0.07734 0.21252 -0.18363 -0.17960 0.11036 40 16 H 1S -0.18705 0.16687 -0.10419 0.19932 0.19271 11 12 13 14 15 O O O O O Eigenvalues -- -0.52463 -0.52048 -0.50327 -0.48950 -0.48377 1 1 C 1S 0.02989 0.05119 -0.06314 0.00010 0.01583 2 1PX -0.30915 -0.28039 -0.13745 -0.00005 0.01296 3 1PY 0.02596 0.07396 0.01608 0.00210 0.39485 4 1PZ 0.00004 -0.00015 0.00018 0.35645 -0.00192 5 2 C 1S 0.06591 -0.02587 0.07048 0.00028 0.07026 6 1PX 0.03279 0.20796 0.10490 -0.00086 -0.19894 7 1PY 0.45492 0.05475 -0.10523 -0.00077 -0.16522 8 1PZ -0.00007 -0.00024 0.00021 0.36466 -0.00186 9 3 C 1S 0.04429 -0.05567 0.00976 -0.00039 -0.06535 10 1PX 0.17429 -0.31501 -0.15120 -0.00003 0.01676 11 1PY 0.01933 -0.23693 0.04276 -0.00109 -0.17617 12 1PZ -0.00002 -0.00023 0.00032 0.41191 -0.00203 13 4 C 1S -0.04429 -0.05567 -0.00976 -0.00031 -0.06535 14 1PX -0.17428 -0.31500 0.15120 -0.00015 0.01676 15 1PY 0.01933 0.23693 0.04276 0.00107 0.17617 16 1PZ 0.00005 -0.00033 0.00009 0.41191 -0.00200 17 5 C 1S -0.06591 -0.02588 -0.07047 0.00032 0.07026 18 1PX -0.03280 0.20796 -0.10490 -0.00091 -0.19894 19 1PY 0.45492 -0.05475 -0.10523 0.00063 0.16523 20 1PZ 0.00025 -0.00028 0.00001 0.36466 -0.00183 21 6 C 1S -0.02989 0.05119 0.06314 0.00009 0.01583 22 1PX 0.30915 -0.28039 0.13745 -0.00011 0.01296 23 1PY 0.02595 -0.07396 0.01608 -0.00220 -0.39484 24 1PZ 0.00006 -0.00020 0.00008 0.35645 -0.00203 25 7 H 1S -0.19251 -0.18447 -0.13455 -0.00074 -0.12226 26 8 H 1S -0.29617 -0.06034 0.10441 0.00079 0.16449 27 9 H 1S 0.29617 -0.06034 -0.10441 0.00077 0.16449 28 10 H 1S 0.19251 -0.18447 0.13456 -0.00076 -0.12226 29 11 C 1S -0.02303 0.02351 -0.03972 -0.00007 -0.02880 30 1PX 0.14692 0.33680 0.17536 -0.00064 -0.13759 31 1PY -0.02976 -0.12028 0.45640 -0.00160 -0.29348 32 1PZ 0.00008 -0.00005 -0.00017 0.26512 -0.00112 33 12 H 1S -0.09652 -0.18684 -0.24674 0.00096 0.18457 34 13 H 1S -0.02613 -0.08296 0.30744 -0.00133 -0.23304 35 14 C 1S 0.02303 0.02351 0.03972 -0.00013 -0.02880 36 1PX -0.14693 0.33679 -0.17537 -0.00031 -0.13759 37 1PY -0.02976 0.12028 0.45640 0.00120 0.29348 38 1PZ 0.00002 -0.00017 0.00045 0.26512 -0.00112 39 15 H 1S 0.09652 -0.18683 0.24674 0.00068 0.18457 40 16 H 1S 0.02614 -0.08296 -0.30744 -0.00106 -0.23304 16 17 18 19 20 O O O O O Eigenvalues -- -0.44508 -0.42333 -0.39635 -0.39492 -0.31569 1 1 C 1S 0.02575 0.01978 -0.00005 0.00002 -0.00001 2 1PX 0.29240 -0.06093 0.00009 -0.00008 0.00005 3 1PY 0.00807 0.28083 -0.00012 0.00005 -0.00001 4 1PZ 0.00012 0.00023 0.44478 0.26137 0.32264 5 2 C 1S 0.02341 -0.02988 0.00003 -0.00006 0.00002 6 1PX -0.34204 0.11537 -0.00008 0.00022 0.00002 7 1PY 0.04986 -0.29122 0.00018 0.00003 0.00008 8 1PZ 0.00025 0.00010 0.22554 0.43020 0.36639 9 3 C 1S 0.06397 0.02319 -0.00006 0.00000 0.00005 10 1PX 0.29190 -0.12191 0.00003 -0.00006 0.00000 11 1PY -0.01290 0.37178 -0.00029 0.00007 0.00007 12 1PZ 0.00018 -0.00029 -0.36021 0.34969 -0.23236 13 4 C 1S -0.06397 0.02319 -0.00006 0.00002 -0.00003 14 1PX -0.29190 -0.12190 0.00017 0.00010 -0.00005 15 1PY -0.01291 -0.37178 0.00028 -0.00013 0.00005 16 1PZ -0.00017 -0.00014 -0.36018 -0.34972 0.23236 17 5 C 1S -0.02341 -0.02988 0.00005 0.00004 -0.00001 18 1PX 0.34204 0.11537 -0.00015 -0.00012 0.00001 19 1PY 0.04987 0.29122 -0.00025 0.00031 0.00015 20 1PZ -0.00006 0.00039 0.22558 -0.43018 -0.36639 21 6 C 1S -0.02575 0.01978 -0.00006 -0.00002 0.00002 22 1PX -0.29240 -0.06093 0.00009 0.00009 -0.00004 23 1PY 0.00807 -0.28083 -0.00001 -0.00001 0.00010 24 1PZ 0.00003 0.00026 0.44480 -0.26134 -0.32264 25 7 H 1S 0.23254 -0.14927 0.00007 -0.00009 0.00003 26 8 H 1S -0.02501 0.24147 -0.00012 0.00001 0.00000 27 9 H 1S 0.02501 0.24147 -0.00011 0.00012 -0.00002 28 10 H 1S -0.23254 -0.14927 0.00009 0.00002 -0.00003 29 11 C 1S 0.03696 -0.02483 -0.00001 -0.00003 -0.00001 30 1PX 0.30502 0.02266 -0.00002 -0.00013 -0.00003 31 1PY 0.06959 0.20311 -0.00035 -0.00027 0.00027 32 1PZ -0.00013 -0.00031 -0.34861 -0.35263 0.45571 33 12 H 1S -0.21125 -0.11561 0.00011 0.00011 -0.00002 34 13 H 1S 0.07554 0.16752 -0.00016 -0.00008 0.00002 35 14 C 1S -0.03696 -0.02483 0.00002 0.00001 -0.00001 36 1PX -0.30502 0.02267 -0.00013 0.00023 -0.00015 37 1PY 0.06958 -0.20311 0.00039 -0.00031 0.00023 38 1PZ 0.00032 -0.00047 -0.34865 0.35260 -0.45570 39 15 H 1S 0.21125 -0.11561 0.00013 -0.00014 0.00002 40 16 H 1S -0.07554 0.16752 -0.00018 0.00012 -0.00001 21 22 23 24 25 V V V V V Eigenvalues -- -0.02502 0.04201 0.04230 0.09832 0.14376 1 1 C 1S -0.00001 0.00000 0.00005 -0.00007 0.08010 2 1PX 0.00004 -0.00002 -0.00005 0.00004 0.02050 3 1PY 0.00002 -0.00001 0.00005 -0.00008 0.29173 4 1PZ 0.33207 -0.25463 -0.46482 0.33397 0.00006 5 2 C 1S -0.00002 -0.00006 -0.00003 0.00001 0.06722 6 1PX -0.00001 0.00012 0.00003 0.00000 -0.08131 7 1PY -0.00008 0.00004 0.00003 -0.00008 0.18334 8 1PZ -0.36681 0.42614 0.24832 -0.34500 -0.00006 9 3 C 1S 0.00003 0.00000 0.00007 0.00005 0.11696 10 1PX -0.00002 0.00001 0.00003 0.00007 -0.11657 11 1PY 0.00009 0.00001 0.00007 0.00000 0.49736 12 1PZ -0.24644 -0.37396 0.35488 0.44473 -0.00001 13 4 C 1S 0.00002 0.00000 -0.00006 -0.00006 -0.11697 14 1PX 0.00005 0.00009 0.00009 0.00013 0.11654 15 1PY -0.00008 -0.00006 0.00005 -0.00001 0.49735 16 1PZ -0.24644 -0.37398 -0.35486 -0.44473 -0.00001 17 5 C 1S 0.00000 -0.00003 0.00001 -0.00003 -0.06721 18 1PX 0.00000 0.00005 0.00002 0.00005 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20 16 1PZ 0.95140 17 5 C 1S 0.00000 1.11380 18 1PX 0.00000 0.00000 0.97901 19 1PY 0.00000 0.00000 0.00000 1.07028 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.00633 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10713 22 1PX 0.00000 1.04555 23 1PY 0.00000 0.00000 0.99087 24 1PZ 0.00000 0.00000 0.00000 0.99461 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.85387 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.84926 27 9 H 1S 0.00000 0.84926 28 10 H 1S 0.00000 0.00000 0.85387 29 11 C 1S 0.00000 0.00000 0.00000 1.12369 30 1PX 0.00000 0.00000 0.00000 0.00000 1.07582 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.11888 32 1PZ 0.00000 1.04767 33 12 H 1S 0.00000 0.00000 0.84180 34 13 H 1S 0.00000 0.00000 0.00000 0.84362 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 1.12369 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PX 1.07582 37 1PY 0.00000 1.11888 38 1PZ 0.00000 0.00000 1.04767 39 15 H 1S 0.00000 0.00000 0.00000 0.84180 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.84361 Gross orbital populations: 1 1 1 C 1S 1.10713 2 1PX 1.04555 3 1PY 0.99087 4 1PZ 0.99461 5 2 C 1S 1.11380 6 1PX 0.97901 7 1PY 1.07028 8 1PZ 1.00633 9 3 C 1S 1.08949 10 1PX 0.94793 11 1PY 0.94901 12 1PZ 0.95140 13 4 C 1S 1.08949 14 1PX 0.94793 15 1PY 0.94901 16 1PZ 0.95140 17 5 C 1S 1.11380 18 1PX 0.97901 19 1PY 1.07028 20 1PZ 1.00633 21 6 C 1S 1.10713 22 1PX 1.04555 23 1PY 0.99087 24 1PZ 0.99461 25 7 H 1S 0.85387 26 8 H 1S 0.84926 27 9 H 1S 0.84926 28 10 H 1S 0.85387 29 11 C 1S 1.12369 30 1PX 1.07582 31 1PY 1.11888 32 1PZ 1.04767 33 12 H 1S 0.84180 34 13 H 1S 0.84362 35 14 C 1S 1.12369 36 1PX 1.07582 37 1PY 1.11888 38 1PZ 1.04767 39 15 H 1S 0.84180 40 16 H 1S 0.84361 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138157 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169424 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937818 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.937818 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169424 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138157 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.853874 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849255 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849255 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853874 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366059 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841798 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.843615 0.000000 0.000000 0.000000 14 C 0.000000 4.366059 0.000000 0.000000 15 H 0.000000 0.000000 0.841798 0.000000 16 H 0.000000 0.000000 0.000000 0.843615 Mulliken charges: 1 1 C -0.138157 2 C -0.169424 3 C 0.062182 4 C 0.062182 5 C -0.169424 6 C -0.138157 7 H 0.146126 8 H 0.150745 9 H 0.150745 10 H 0.146126 11 C -0.366059 12 H 0.158202 13 H 0.156385 14 C -0.366059 15 H 0.158202 16 H 0.156385 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007969 2 C -0.018679 3 C 0.062182 4 C 0.062182 5 C -0.018679 6 C 0.007969 11 C -0.051472 14 C -0.051472 APT charges: 1 1 C -0.153139 2 C -0.193732 3 C 0.072288 4 C 0.072287 5 C -0.193732 6 C -0.153139 7 H 0.178362 8 H 0.172905 9 H 0.172905 10 H 0.178362 11 C -0.463417 12 H 0.165581 13 H 0.221130 14 C -0.463418 15 H 0.165581 16 H 0.221130 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.025223 2 C -0.020827 3 C 0.072288 4 C 0.072287 5 C -0.020826 6 C 0.025222 11 C -0.076707 14 C -0.076707 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2460 Y= 0.0000 Z= 0.0003 Tot= 0.2460 N-N= 1.866683670583D+02 E-N=-3.231336516081D+02 KE=-2.480835534705D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086349 -1.081349 2 O -1.009419 -1.000132 3 O -0.986895 -0.982690 4 O -0.899547 -0.888588 5 O -0.832950 -0.832234 6 O -0.764136 -0.752335 7 O -0.716598 -0.712501 8 O -0.625649 -0.604312 9 O -0.602164 -0.556514 10 O -0.589351 -0.589844 11 O -0.524626 -0.505935 12 O -0.520479 -0.476485 13 O -0.503268 -0.506174 14 O -0.489498 -0.472700 15 O -0.483773 -0.468006 16 O -0.445081 -0.422642 17 O -0.423332 -0.419226 18 O -0.396354 -0.399904 19 O -0.394916 -0.395015 20 O -0.315691 -0.337592 21 V -0.025022 -0.291017 22 V 0.042009 -0.252203 23 V 0.042300 -0.247875 24 V 0.098316 -0.215639 25 V 0.143755 -0.196691 26 V 0.146452 -0.192303 27 V 0.157626 -0.207676 28 V 0.171062 -0.177249 29 V 0.192483 -0.180416 30 V 0.200499 -0.188935 31 V 0.201372 -0.206678 32 V 0.214897 -0.188822 33 V 0.217899 -0.200696 34 V 0.220569 -0.217510 35 V 0.222251 -0.214189 36 V 0.225224 -0.215617 37 V 0.227158 -0.182063 38 V 0.230274 -0.198157 39 V 0.231223 -0.221455 40 V 0.242850 -0.220073 Total kinetic energy from orbitals=-2.480835534705D+01 Exact polarizability: 107.322 0.000 101.900 -0.003 -0.004 13.022 Approx polarizability: 84.772 0.000 65.479 -0.004 -0.001 8.422 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 --- -4.0224 -3.3857 -0.6464 -0.0031 0.1163 0.6327 Low frequencies --- 5.6334 194.4747 337.1509 Diagonal vibrational polarizability: 2.6913753 2.6616176 10.7951043 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 -- 5.5411 194.4747 337.1509 Red. masses -- 3.1299 3.1737 2.5153 Frc consts -- 0.0001 0.0707 0.1685 IR Inten -- 0.0000 0.8156 0.0684 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.12 0.00 0.00 -0.16 -0.02 0.00 0.00 2 6 0.00 0.00 0.18 0.00 0.00 0.18 -0.03 0.03 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 0.15 -0.06 0.00 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.15 -0.06 0.00 0.00 5 6 0.00 0.00 -0.18 0.00 0.00 0.18 -0.03 -0.03 0.00 6 6 0.00 0.00 -0.12 0.00 0.00 -0.16 -0.02 0.00 0.00 7 1 0.00 0.00 0.24 0.00 0.00 -0.34 -0.03 -0.01 0.00 8 1 0.00 0.00 0.35 0.00 0.00 0.40 -0.02 0.03 0.00 9 1 0.00 0.00 -0.35 0.00 0.00 0.40 -0.02 -0.03 0.00 10 1 0.00 0.00 -0.24 0.00 0.00 -0.34 -0.03 0.01 0.00 11 6 0.00 0.00 0.23 0.00 0.00 -0.13 0.09 0.23 0.00 12 1 0.00 0.00 0.41 0.00 0.00 -0.28 -0.01 0.49 0.00 13 1 0.00 0.00 0.25 0.00 0.00 -0.22 0.36 0.24 0.00 14 6 0.00 0.00 -0.23 0.00 0.00 -0.13 0.09 -0.23 0.00 15 1 0.00 0.00 -0.41 0.00 0.00 -0.28 -0.01 -0.49 0.00 16 1 0.00 0.00 -0.25 0.00 0.00 -0.22 0.36 -0.24 0.00 4 5 6 A A A Frequencies -- 386.2435 410.8676 419.8100 Red. masses -- 2.0938 2.2742 2.9194 Frc consts -- 0.1840 0.2262 0.3031 IR Inten -- 0.0000 9.2918 2.1043 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.17 0.00 0.00 0.04 0.00 -0.12 0.00 2 6 0.00 0.00 -0.09 0.00 0.00 -0.11 -0.07 0.02 0.00 3 6 0.00 0.00 -0.10 0.00 0.00 0.20 0.02 0.19 0.00 4 6 0.00 0.00 0.10 0.00 0.00 0.20 -0.02 0.19 0.00 5 6 0.00 0.00 0.09 0.00 0.00 -0.11 0.07 0.02 0.00 6 6 0.00 0.00 -0.17 0.00 0.00 0.04 0.00 -0.12 0.00 7 1 0.00 0.00 0.58 0.00 0.00 -0.02 -0.04 -0.18 0.00 8 1 0.00 0.00 -0.10 0.00 0.00 -0.45 -0.22 0.02 0.00 9 1 0.00 0.00 0.10 0.00 0.00 -0.45 0.22 0.02 0.00 10 1 0.00 0.00 -0.58 0.00 0.00 -0.02 0.04 -0.18 0.00 11 6 0.00 0.00 -0.03 0.00 0.00 -0.06 -0.17 -0.04 0.00 12 1 0.00 0.00 -0.30 0.00 0.00 0.13 -0.06 -0.32 0.00 13 1 0.00 0.00 0.13 0.00 0.00 -0.47 -0.47 -0.05 0.00 14 6 0.00 0.00 0.03 0.00 0.00 -0.06 0.17 -0.04 0.00 15 1 0.00 0.00 0.30 0.00 0.00 0.13 0.06 -0.32 0.00 16 1 0.00 0.00 -0.13 0.00 0.00 -0.47 0.47 -0.05 0.00 7 8 9 A A A Frequencies -- 473.5052 553.9574 576.3152 Red. masses -- 4.7303 6.8549 1.0736 Frc consts -- 0.6249 1.2394 0.2101 IR Inten -- 0.4052 0.8632 12.3169 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.12 0.00 0.29 0.02 0.00 0.00 0.00 -0.01 2 6 0.18 -0.11 0.00 0.05 0.36 0.00 0.00 0.00 0.02 3 6 0.19 0.01 0.00 -0.17 0.02 0.00 0.00 0.00 -0.05 4 6 -0.19 0.01 0.00 -0.17 -0.02 0.00 0.00 0.00 -0.05 5 6 -0.18 -0.11 0.00 0.05 -0.36 0.00 0.00 0.00 0.02 6 6 -0.17 -0.12 0.00 0.29 -0.02 0.00 0.00 0.00 -0.01 7 1 0.24 0.04 0.00 0.16 -0.20 0.00 0.00 0.00 0.11 8 1 0.08 -0.11 0.00 0.04 0.33 0.00 0.00 0.00 0.25 9 1 -0.08 -0.11 0.00 0.04 -0.33 0.00 0.00 0.00 0.25 10 1 -0.24 0.04 0.00 0.16 0.20 0.00 0.00 0.00 0.11 11 6 -0.11 0.17 0.00 -0.16 0.02 0.00 0.00 0.00 0.01 12 1 -0.20 0.40 0.00 -0.17 0.03 0.00 0.00 0.00 0.48 13 1 0.13 0.18 0.00 -0.16 0.02 0.00 0.00 0.00 -0.43 14 6 0.11 0.17 0.00 -0.16 -0.02 0.00 0.00 0.00 0.01 15 1 0.20 0.40 0.00 -0.17 -0.03 0.00 0.00 0.00 0.48 16 1 -0.13 0.18 0.00 -0.16 -0.02 0.00 0.00 0.00 -0.43 10 11 12 A A A Frequencies -- 594.8293 707.7158 805.5105 Red. masses -- 1.1188 2.6684 1.2630 Frc consts -- 0.2332 0.7875 0.4828 IR Inten -- 0.0000 0.0000 73.0681 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 0.00 0.00 0.07 0.00 0.00 0.05 2 6 0.00 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.07 3 6 0.00 0.00 0.03 0.00 0.00 0.26 0.00 0.00 -0.06 4 6 0.00 0.00 -0.03 0.00 0.00 -0.26 0.00 0.00 -0.06 5 6 0.00 0.00 0.05 0.00 0.00 0.02 0.00 0.00 0.07 6 6 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 0.00 0.05 7 1 0.00 0.00 0.12 0.00 0.00 0.06 0.00 0.00 -0.60 8 1 0.00 0.00 -0.20 0.00 0.00 -0.48 0.00 0.00 -0.32 9 1 0.00 0.00 0.20 0.00 0.00 0.48 0.00 0.00 -0.32 10 1 0.00 0.00 -0.12 0.00 0.00 -0.06 0.00 0.00 -0.60 11 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 12 1 0.00 0.00 0.48 0.00 0.00 -0.08 0.00 0.00 0.16 13 1 0.00 0.00 -0.45 0.00 0.00 0.43 0.00 0.00 -0.06 14 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 15 1 0.00 0.00 -0.48 0.00 0.00 0.08 0.00 0.00 0.16 16 1 0.00 0.00 0.45 0.00 0.00 -0.43 0.00 0.00 -0.06 13 14 15 A A A Frequencies -- 817.6076 836.7537 895.8183 Red. masses -- 5.9966 3.4484 1.5246 Frc consts -- 2.3618 1.4225 0.7209 IR Inten -- 1.9319 0.7479 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 -0.17 0.00 -0.06 0.02 0.00 0.00 0.00 -0.08 2 6 0.07 0.23 0.00 -0.12 0.16 0.00 0.00 0.00 -0.10 3 6 -0.13 0.01 0.00 0.05 0.16 0.00 0.00 0.00 0.08 4 6 0.13 0.01 0.00 0.05 -0.16 0.00 0.00 0.00 -0.08 5 6 -0.07 0.23 0.00 -0.12 -0.16 0.00 0.00 0.00 0.10 6 6 -0.31 -0.17 0.00 -0.06 -0.02 0.00 0.00 0.00 0.08 7 1 0.34 -0.05 0.00 -0.14 -0.11 0.00 0.00 0.00 0.39 8 1 -0.09 0.21 0.00 -0.26 0.15 0.00 0.00 0.00 0.56 9 1 0.09 0.21 0.00 -0.26 -0.15 0.00 0.00 0.00 -0.56 10 1 -0.34 -0.05 0.00 -0.14 0.11 0.00 0.00 0.00 -0.39 11 6 0.15 -0.06 0.00 0.12 -0.15 0.00 0.00 0.00 0.00 12 1 0.22 -0.23 0.00 0.03 0.11 0.00 0.00 0.00 0.10 13 1 0.02 -0.07 0.00 0.49 -0.13 0.00 0.00 0.00 0.06 14 6 -0.15 -0.06 0.00 0.12 0.15 0.00 0.00 0.00 0.00 15 1 -0.22 -0.23 0.00 0.03 -0.11 0.00 0.00 0.00 -0.10 16 1 -0.02 -0.07 0.00 0.49 0.13 0.00 0.00 0.00 -0.06 16 17 18 A A A Frequencies -- 951.4218 954.0886 958.9549 Red. masses -- 1.5683 1.5646 1.4495 Frc consts -- 0.8364 0.8391 0.7854 IR Inten -- 5.9423 2.6895 0.0371 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.08 2 6 0.05 -0.08 0.00 0.05 -0.10 0.00 0.00 0.00 -0.11 3 6 -0.03 0.01 0.00 -0.03 0.02 0.00 0.00 0.00 0.02 4 6 -0.03 -0.01 0.00 0.03 0.02 0.00 0.00 0.00 0.02 5 6 0.05 0.08 0.00 -0.05 -0.10 0.00 0.00 0.00 -0.11 6 6 0.04 0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.08 7 1 0.08 0.05 0.00 0.08 0.16 0.00 0.00 0.00 -0.42 8 1 0.05 -0.07 0.00 0.11 -0.08 0.00 0.00 0.00 0.54 9 1 0.05 0.07 0.00 -0.11 -0.08 0.00 0.00 0.00 0.54 10 1 0.08 -0.05 0.00 -0.08 0.16 0.00 0.00 0.00 -0.42 11 6 -0.09 -0.08 0.00 0.07 0.08 0.00 0.00 0.00 0.01 12 1 -0.27 0.45 0.00 0.25 -0.42 0.00 0.00 0.00 -0.10 13 1 0.43 -0.04 0.00 -0.43 0.04 0.00 0.00 0.00 -0.02 14 6 -0.09 0.08 0.00 -0.07 0.08 0.00 0.00 0.00 0.01 15 1 -0.27 -0.45 0.00 -0.25 -0.42 0.00 0.00 0.00 -0.10 16 1 0.43 0.04 0.00 0.43 0.04 0.00 0.00 0.00 -0.02 19 20 21 A A A Frequencies -- 983.7902 1029.2922 1036.8863 Red. masses -- 1.6671 1.3924 1.3612 Frc consts -- 0.9506 0.8691 0.8623 IR Inten -- 0.0000 0.0000 187.9275 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.14 0.00 0.00 0.01 0.00 0.00 0.01 2 6 0.00 0.00 0.10 0.00 0.00 -0.01 0.00 0.00 -0.01 3 6 0.00 0.00 -0.02 0.00 0.00 0.05 0.00 0.00 0.04 4 6 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 0.00 0.04 5 6 0.00 0.00 -0.10 0.00 0.00 0.01 0.00 0.00 -0.01 6 6 0.00 0.00 0.14 0.00 0.00 -0.01 0.00 0.00 0.01 7 1 0.00 0.00 0.57 0.00 0.00 -0.02 0.00 0.00 -0.01 8 1 0.00 0.00 -0.37 0.00 0.00 0.06 0.00 0.00 0.07 9 1 0.00 0.00 0.37 0.00 0.00 -0.06 0.00 0.00 0.07 10 1 0.00 0.00 -0.57 0.00 0.00 0.02 0.00 0.00 -0.01 11 6 0.00 0.00 0.01 0.00 0.00 0.12 0.00 0.00 -0.12 12 1 0.00 0.00 -0.07 0.00 0.00 -0.49 0.00 0.00 0.49 13 1 0.00 0.00 -0.05 0.00 0.00 -0.49 0.00 0.00 0.49 14 6 0.00 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 -0.12 15 1 0.00 0.00 0.07 0.00 0.00 0.49 0.00 0.00 0.49 16 1 0.00 0.00 0.05 0.00 0.00 0.49 0.00 0.00 0.49 22 23 24 A A A Frequencies -- 1099.2121 1163.6436 1194.5956 Red. masses -- 1.8776 1.4190 1.0638 Frc consts -- 1.3367 1.1321 0.8944 IR Inten -- 3.3490 16.1310 3.3813 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.16 0.00 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.03 0.06 0.00 0.00 -0.07 0.00 0.02 0.00 0.00 3 6 0.01 -0.03 0.00 -0.06 0.08 0.00 -0.02 0.04 0.00 4 6 0.01 0.03 0.00 0.06 0.08 0.00 -0.02 -0.04 0.00 5 6 0.03 -0.06 0.00 0.00 -0.07 0.00 0.02 0.00 0.00 6 6 -0.09 -0.16 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.03 0.34 0.00 0.26 0.50 0.00 0.29 0.56 0.00 8 1 0.58 0.06 0.00 -0.31 -0.05 0.00 -0.30 0.01 0.00 9 1 0.58 -0.06 0.00 0.31 -0.05 0.00 -0.30 -0.01 0.00 10 1 0.03 -0.34 0.00 -0.26 0.50 0.00 0.29 -0.56 0.00 11 6 -0.01 -0.02 0.00 0.00 -0.06 0.00 0.01 0.01 0.00 12 1 -0.03 0.04 0.00 -0.04 0.08 0.00 0.02 -0.04 0.00 13 1 0.07 -0.01 0.00 0.23 -0.03 0.00 -0.04 0.00 0.00 14 6 -0.01 0.02 0.00 0.00 -0.06 0.00 0.01 -0.01 0.00 15 1 -0.03 -0.04 0.00 0.04 0.08 0.00 0.02 0.04 0.00 16 1 0.07 0.01 0.00 -0.23 -0.03 0.00 -0.04 0.00 0.00 25 26 27 A A A Frequencies -- 1268.0681 1314.9679 1330.0839 Red. masses -- 1.3562 1.2491 1.1718 Frc consts -- 1.2849 1.2725 1.2214 IR Inten -- 0.0114 7.4267 33.2389 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.01 0.05 0.00 -0.02 0.05 0.00 2 6 -0.01 0.03 0.00 0.07 -0.04 0.00 0.02 0.02 0.00 3 6 0.07 -0.09 0.00 0.00 0.05 0.00 0.06 -0.02 0.00 4 6 -0.07 -0.09 0.00 0.00 0.05 0.00 0.06 0.02 0.00 5 6 0.01 0.03 0.00 -0.07 -0.04 0.00 0.02 -0.02 0.00 6 6 0.00 0.02 0.00 -0.01 0.05 0.00 -0.02 -0.05 0.00 7 1 0.00 0.04 0.00 -0.17 -0.33 0.00 -0.06 -0.04 0.00 8 1 -0.67 0.04 0.00 -0.16 -0.02 0.00 -0.21 0.02 0.00 9 1 0.67 0.04 0.00 0.16 -0.02 0.00 -0.21 -0.02 0.00 10 1 0.00 0.04 0.00 0.17 -0.33 0.00 -0.06 0.04 0.00 11 6 0.01 0.04 0.00 -0.01 0.00 0.00 0.02 -0.02 0.00 12 1 0.04 -0.08 0.00 0.14 -0.34 0.00 -0.18 0.46 0.00 13 1 -0.14 0.02 0.00 0.43 0.01 0.00 -0.44 -0.02 0.00 14 6 -0.01 0.04 0.00 0.01 0.00 0.00 0.02 0.02 0.00 15 1 -0.04 -0.08 0.00 -0.14 -0.34 0.00 -0.18 -0.46 0.00 16 1 0.14 0.02 0.00 -0.43 0.01 0.00 -0.44 0.02 0.00 28 29 30 A A A Frequencies -- 1354.6677 1378.1899 1415.1202 Red. masses -- 1.5177 1.7733 6.0175 Frc consts -- 1.6409 1.9845 7.0999 IR Inten -- 2.0570 4.0605 23.3372 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 0.00 0.02 -0.12 0.00 0.00 0.21 0.00 2 6 0.08 -0.05 0.00 -0.07 -0.01 0.00 0.19 -0.13 0.00 3 6 -0.07 0.04 0.00 -0.04 0.10 0.00 -0.19 0.31 0.00 4 6 0.07 0.04 0.00 -0.04 -0.10 0.00 -0.19 -0.31 0.00 5 6 -0.08 -0.05 0.00 -0.07 0.01 0.00 0.19 0.13 0.00 6 6 -0.03 0.05 0.00 0.02 0.12 0.00 0.00 -0.21 0.00 7 1 -0.15 -0.32 0.00 0.12 0.12 0.00 -0.24 -0.36 0.00 8 1 -0.20 -0.03 0.00 0.53 -0.03 0.00 -0.08 -0.06 0.00 9 1 0.20 -0.03 0.00 0.53 0.03 0.00 -0.08 0.06 0.00 10 1 0.15 -0.32 0.00 0.12 -0.12 0.00 -0.24 0.36 0.00 11 6 0.04 -0.05 0.00 0.06 -0.02 0.00 0.05 0.02 0.00 12 1 -0.15 0.41 0.00 -0.04 0.19 0.00 0.06 -0.12 0.00 13 1 -0.34 -0.04 0.00 -0.34 -0.04 0.00 -0.23 -0.02 0.00 14 6 -0.04 -0.05 0.00 0.06 0.02 0.00 0.05 -0.02 0.00 15 1 0.15 0.41 0.00 -0.04 -0.19 0.00 0.06 0.12 0.00 16 1 0.34 -0.04 0.00 -0.34 0.04 0.00 -0.23 0.02 0.00 31 32 33 A A A Frequencies -- 1715.7268 1748.7366 1748.7514 Red. masses -- 10.1093 9.4747 9.7176 Frc consts -- 17.5335 17.0712 17.5091 IR Inten -- 0.3058 0.9082 1.3279 Atom AN X Y Z X Y Z X Y Z 1 6 -0.31 -0.30 0.00 0.22 0.12 0.00 -0.16 -0.13 0.00 2 6 0.40 0.18 0.00 -0.20 -0.09 0.00 0.12 0.09 0.00 3 6 -0.14 -0.08 0.00 -0.23 -0.11 0.00 0.42 0.34 0.00 4 6 -0.14 0.08 0.00 0.39 -0.24 0.00 0.28 -0.26 0.00 5 6 0.40 -0.18 0.00 0.23 -0.12 0.00 0.02 -0.04 0.00 6 6 -0.31 0.30 0.00 -0.27 0.16 0.00 -0.05 0.07 0.00 7 1 -0.22 -0.05 0.00 0.02 -0.19 0.00 -0.09 0.04 0.00 8 1 -0.04 0.16 0.00 -0.01 -0.09 0.00 0.12 0.09 0.00 9 1 -0.04 -0.16 0.00 0.06 -0.12 0.00 0.10 -0.05 0.00 10 1 -0.22 0.05 0.00 -0.06 -0.19 0.00 -0.07 0.04 0.00 11 6 0.07 -0.06 0.00 -0.34 0.21 0.00 -0.24 0.17 0.00 12 1 0.03 0.01 0.00 -0.20 -0.11 0.00 -0.14 -0.07 0.00 13 1 0.01 -0.06 0.00 0.03 0.20 0.00 -0.03 0.15 0.00 14 6 0.07 0.06 0.00 0.21 0.12 0.00 -0.36 -0.24 0.00 15 1 0.03 -0.01 0.00 0.12 -0.07 0.00 -0.21 0.11 0.00 16 1 0.01 0.06 0.00 -0.04 0.12 0.00 -0.02 -0.22 0.00 34 35 36 A A A Frequencies -- 1766.0494 2726.7805 2726.8385 Red. masses -- 9.7963 1.0956 1.0941 Frc consts -- 18.0019 4.7996 4.7933 IR Inten -- 0.0341 42.7386 37.7727 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.35 -0.14 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 3 6 0.30 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.30 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.35 -0.14 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 6 6 -0.28 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.03 -0.20 0.00 0.01 -0.01 0.00 0.03 -0.02 0.00 8 1 0.10 -0.15 0.00 0.00 0.07 0.00 0.00 0.09 0.00 9 1 -0.10 -0.15 0.00 0.00 -0.07 0.00 0.00 0.09 0.00 10 1 -0.03 -0.20 0.00 0.01 0.01 0.00 -0.03 -0.02 0.00 11 6 0.19 -0.12 0.00 -0.04 -0.05 0.00 0.04 0.05 0.00 12 1 0.10 0.05 0.00 0.49 0.17 0.00 -0.49 -0.18 0.00 13 1 -0.02 -0.12 0.00 -0.04 0.46 0.00 0.04 -0.47 0.00 14 6 -0.19 -0.12 0.00 -0.04 0.05 0.00 -0.04 0.05 0.00 15 1 -0.10 0.05 0.00 0.50 -0.18 0.00 0.49 -0.18 0.00 16 1 0.02 -0.12 0.00 -0.04 -0.46 0.00 -0.04 -0.47 0.00 37 38 39 A A A Frequencies -- 2744.9295 2748.5414 2755.5746 Red. masses -- 1.0700 1.0693 1.0733 Frc consts -- 4.7501 4.7592 4.8019 IR Inten -- 96.8546 39.0165 98.0470 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.04 0.02 0.00 2 6 -0.01 -0.04 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.04 0.00 0.00 0.04 0.00 0.00 0.03 0.00 6 6 0.03 0.01 0.00 -0.03 -0.01 0.00 0.04 0.02 0.00 7 1 0.39 -0.20 0.00 0.32 -0.16 0.00 0.49 -0.25 0.00 8 1 0.01 0.54 0.00 0.01 0.60 0.00 -0.01 -0.44 0.00 9 1 -0.01 0.54 0.00 0.01 -0.60 0.00 0.01 -0.44 0.00 10 1 -0.39 -0.20 0.00 0.32 0.16 0.00 -0.49 -0.25 0.00 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.06 0.02 0.00 -0.06 -0.02 0.00 -0.05 -0.02 0.00 13 1 -0.01 0.06 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 14 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.06 0.02 0.00 -0.06 0.02 0.00 0.05 -0.02 0.00 16 1 0.01 0.06 0.00 0.00 0.03 0.00 0.00 0.01 0.00 40 41 42 A A A Frequencies -- 2764.4025 2782.0148 2788.7875 Red. masses -- 1.0802 1.0544 1.0546 Frc consts -- 4.8636 4.8083 4.8325 IR Inten -- 190.3623 238.5734 115.6700 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 6 -0.05 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 1 0.54 -0.27 0.00 -0.03 0.02 0.00 -0.06 0.03 0.00 8 1 -0.01 -0.35 0.00 0.00 0.02 0.00 0.00 0.07 0.00 9 1 -0.01 0.35 0.00 0.00 0.02 0.00 0.00 -0.07 0.00 10 1 0.54 0.27 0.00 0.03 0.02 0.00 -0.06 -0.03 0.00 11 6 -0.01 0.00 0.00 0.04 -0.03 0.00 -0.04 0.03 0.00 12 1 0.07 0.03 0.00 -0.43 -0.19 0.00 0.42 0.18 0.00 13 1 0.00 -0.06 0.00 -0.01 0.52 0.00 0.01 -0.52 0.00 14 6 -0.01 0.00 0.00 -0.04 -0.03 0.00 -0.04 -0.03 0.00 15 1 0.07 -0.03 0.00 0.43 -0.19 0.00 0.42 -0.18 0.00 16 1 0.00 0.06 0.00 0.01 0.52 0.00 0.01 0.52 0.00 ------------------- - 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 104.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 560.78390 766.072161326.85603 X 1.00000 0.00000 0.00001 Y 0.00000 1.00000 0.00000 Z -0.00001 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15445 0.11306 0.06528 Rotational constants (GHZ): 3.21825 2.35584 1.36016 Zero-point vibrational energy 325780.3 (Joules/Mol) 77.86337 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 7.97 279.81 485.08 555.72 591.15 (Kelvin) 604.01 681.27 797.02 829.19 855.83 1018.24 1158.95 1176.35 1203.90 1288.88 1368.88 1372.72 1379.72 1415.45 1480.92 1491.85 1581.52 1674.22 1718.75 1824.46 1891.94 1913.69 1949.06 1982.91 2036.04 2468.55 2516.04 2516.06 2540.95 3923.22 3923.31 3949.34 3954.53 3964.65 3977.35 4002.69 4012.44 Zero-point correction= 0.124083 (Hartree/Particle) Thermal correction to Energy= 0.131218 Thermal correction to Enthalpy= 0.132162 Thermal correction to Gibbs Free Energy= 0.090713 Sum of electronic and zero-point Energies= 0.211374 Sum of electronic and thermal Energies= 0.218508 Sum of electronic and thermal Enthalpies= 0.219452 Sum of electronic and thermal Free Energies= 0.178004 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.340 27.506 87.236 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.837 Rotational 0.889 2.981 27.835 Vibrational 80.563 21.544 19.564 Vibration 1 0.593 1.987 9.184 Vibration 2 0.635 1.848 2.185 Vibration 3 0.718 1.601 1.226 Vibration 4 0.755 1.500 1.015 Vibration 5 0.775 1.447 0.924 Vibration 6 0.782 1.427 0.893 Vibration 7 0.830 1.309 0.728 Vibration 8 0.909 1.131 0.536 Vibration 9 0.933 1.082 0.492 Vibration 10 0.953 1.043 0.459 Q Log10(Q) Ln(Q) Total Bot 0.188311D-41 -41.725125 -96.075650 Total V=0 0.223383D+16 15.349051 35.342496 Vib (Bot) 0.166989D-54 -54.777313 -126.129424 Vib (Bot) 1 0.373965D+02 1.572831 3.621577 Vib (Bot) 2 0.102744D+01 0.011757 0.027071 Vib (Bot) 3 0.551736D+00 -0.258268 -0.594685 Vib (Bot) 4 0.466059D+00 -0.331559 -0.763443 Vib (Bot) 5 0.430327D+00 -0.366202 -0.843211 Vib (Bot) 6 0.418320D+00 -0.378491 -0.871509 Vib (Bot) 7 0.355171D+00 -0.449562 -1.035155 Vib (Bot) 8 0.282216D+00 -0.549418 -1.265082 Vib (Bot) 9 0.265383D+00 -0.576127 -1.326582 Vib (Bot) 10 0.252364D+00 -0.597973 -1.376884 Vib (V=0) 0.198090D+03 2.296863 5.288722 Vib (V=0) 1 0.378998D+02 1.578637 3.634947 Vib (V=0) 2 0.164264D+01 0.215543 0.496307 Vib (V=0) 3 0.124459D+01 0.095026 0.218805 Vib (V=0) 4 0.118353D+01 0.073179 0.168500 Vib (V=0) 5 0.115968D+01 0.064339 0.148146 Vib (V=0) 6 0.115191D+01 0.061420 0.141425 Vib (V=0) 7 0.111331D+01 0.046615 0.107336 Vib (V=0) 8 0.107415D+01 0.031064 0.071528 Vib (V=0) 9 0.106606D+01 0.027783 0.063973 Vib (V=0) 10 0.106008D+01 0.025338 0.058343 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.270266D+06 5.431791 12.507161 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000050 -0.000047507 -0.000009115 2 6 -0.000058878 -0.000016057 -0.000001299 3 6 0.000031935 -0.000012461 -0.000001349 4 6 0.000034404 0.000013768 -0.000001259 5 6 -0.000059341 0.000015030 -0.000001585 6 6 0.000000934 0.000048465 -0.000009372 7 1 0.000001695 0.000001186 0.000005433 8 1 0.000012433 0.000013141 0.000008623 9 1 0.000012327 -0.000013334 0.000008825 10 1 0.000001636 -0.000001361 0.000005354 11 6 0.000095795 0.000094290 0.000003910 12 1 -0.000031656 -0.000058533 0.000007503 13 1 -0.000053667 -0.000001264 -0.000013410 14 6 0.000097638 -0.000094986 0.000002720 15 1 -0.000031668 0.000058393 0.000007985 16 1 -0.000053637 0.000001231 -0.000012962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097638 RMS 0.000037471 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000081585 RMS 0.000022076 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 --- 0.00002 0.00749 0.00976 0.01696 0.01841 Eigenvalues --- 0.02030 0.02121 0.02310 0.02339 0.02894 Eigenvalues --- 0.03045 0.04432 0.04443 0.08568 0.08589 Eigenvalues --- 0.10410 0.10587 0.10769 0.10935 0.11209 Eigenvalues --- 0.11223 0.14610 0.14738 0.15351 0.16555 Eigenvalues --- 0.18520 0.26235 0.26377 0.26898 0.26943 Eigenvalues --- 0.27528 0.27964 0.28031 0.28088 0.37895 Eigenvalues --- 0.38734 0.39912 0.42621 0.66338 0.71788 Eigenvalues --- 0.75030 0.76616 Angle between quadratic step and forces= 48.54 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00038356 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54503 0.00000 0.00000 -0.00004 -0.00004 2.54499 R2 2.75546 0.00004 0.00000 0.00011 0.00011 2.75557 R3 2.05734 0.00000 0.00000 -0.00002 -0.00002 2.05732 R4 2.78423 0.00004 0.00000 0.00013 0.00013 2.78435 R5 2.05991 -0.00001 0.00000 -0.00004 -0.00004 2.05986 R6 2.81079 0.00006 0.00000 0.00010 0.00010 2.81089 R7 2.53893 0.00003 0.00000 0.00009 0.00009 2.53902 R8 2.78423 0.00004 0.00000 0.00013 0.00013 2.78435 R9 2.53893 0.00003 0.00000 0.00009 0.00009 2.53902 R10 2.54503 -0.00001 0.00000 -0.00004 -0.00004 2.54499 R11 2.05991 -0.00001 0.00000 -0.00004 -0.00004 2.05986 R12 2.05734 0.00000 0.00000 -0.00002 -0.00002 2.05732 R13 2.04084 -0.00001 0.00000 -0.00001 -0.00001 2.04082 R14 2.04000 0.00000 0.00000 -0.00005 -0.00005 2.03996 R15 2.04084 -0.00001 0.00000 -0.00002 -0.00002 2.04082 R16 2.04000 0.00000 0.00000 -0.00005 -0.00005 2.03996 A1 2.10626 0.00000 0.00000 -0.00003 -0.00003 2.10623 A2 2.12938 0.00000 0.00000 0.00004 0.00004 2.12942 A3 2.04755 0.00000 0.00000 -0.00001 -0.00001 2.04754 A4 2.13211 0.00001 0.00000 0.00009 0.00009 2.13219 A5 2.12040 0.00001 0.00000 0.00009 0.00009 2.12050 A6 2.03068 -0.00002 0.00000 -0.00018 -0.00018 2.03050 A7 2.04482 -0.00001 0.00000 -0.00005 -0.00005 2.04476 A8 2.09616 -0.00001 0.00000 -0.00005 -0.00005 2.09612 A9 2.14220 0.00002 0.00000 0.00010 0.00010 2.14230 A10 2.04482 -0.00001 0.00000 -0.00006 -0.00006 2.04476 A11 2.14220 0.00002 0.00000 0.00010 0.00010 2.14230 A12 2.09616 -0.00001 0.00000 -0.00004 -0.00004 2.09612 A13 2.13210 0.00001 0.00000 0.00009 0.00009 2.13219 A14 2.03068 -0.00002 0.00000 -0.00018 -0.00018 2.03050 A15 2.12041 0.00001 0.00000 0.00009 0.00009 2.12050 A16 2.10626 0.00000 0.00000 -0.00003 -0.00003 2.10623 A17 2.04755 0.00000 0.00000 -0.00001 -0.00001 2.04754 A18 2.12937 0.00000 0.00000 0.00004 0.00004 2.12942 A19 2.15928 -0.00005 0.00000 -0.00061 -0.00061 2.15867 A20 2.15377 -0.00003 0.00000 -0.00035 -0.00035 2.15342 A21 1.97014 0.00008 0.00000 0.00096 0.00096 1.97110 A22 2.15928 -0.00005 0.00000 -0.00061 -0.00061 2.15867 A23 2.15377 -0.00003 0.00000 -0.00035 -0.00035 2.15342 A24 1.97014 0.00008 0.00000 0.00096 0.00096 1.97110 D1 0.00022 0.00000 0.00000 -0.00022 -0.00022 0.00000 D2 -3.14118 -0.00001 0.00000 -0.00042 -0.00042 -3.14159 D3 3.14151 0.00000 0.00000 0.00008 0.00008 3.14159 D4 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D5 -0.00008 0.00000 0.00000 0.00006 0.00006 -0.00001 D6 3.14123 0.00001 0.00000 0.00035 0.00035 3.14158 D7 -3.14138 -0.00001 0.00000 -0.00022 -0.00022 3.14158 D8 -0.00007 0.00000 0.00000 0.00006 0.00006 -0.00001 D9 -0.00004 0.00000 0.00000 0.00007 0.00007 0.00003 D10 3.14143 0.00000 0.00000 0.00020 0.00020 -3.14156 D11 3.14137 0.00000 0.00000 0.00025 0.00025 -3.14156 D12 -0.00035 0.00001 0.00000 0.00039 0.00039 0.00003 D13 -0.00027 0.00000 0.00000 0.00022 0.00022 -0.00005 D14 3.14114 0.00000 0.00000 0.00040 0.00040 3.14154 D15 3.14145 0.00000 0.00000 0.00009 0.00009 3.14154 D16 -0.00032 0.00000 0.00000 0.00026 0.00026 -0.00006 D17 3.14116 0.00001 0.00000 0.00043 0.00043 3.14159 D18 -0.00052 0.00001 0.00000 0.00052 0.00052 0.00000 D19 -0.00057 0.00001 0.00000 0.00057 0.00057 0.00000 D20 3.14094 0.00001 0.00000 0.00066 0.00066 3.14159 D21 0.00042 0.00000 0.00000 -0.00039 -0.00039 0.00003 D22 -3.14102 0.00000 0.00000 -0.00054 -0.00054 -3.14156 D23 -3.14100 0.00000 0.00000 -0.00056 -0.00056 -3.14156 D24 0.00075 -0.00001 0.00000 -0.00072 -0.00072 0.00003 D25 0.00054 -0.00001 0.00000 -0.00054 -0.00054 0.00000 D26 -3.14093 -0.00001 0.00000 -0.00066 -0.00066 3.14159 D27 -3.14124 -0.00001 0.00000 -0.00036 -0.00036 3.14159 D28 0.00048 -0.00001 0.00000 -0.00048 -0.00048 0.00000 D29 -0.00025 0.00000 0.00000 0.00025 0.00025 0.00000 D30 -3.14155 0.00000 0.00000 -0.00005 -0.00005 3.14159 D31 3.14118 0.00001 0.00000 0.00042 0.00042 -3.14159 D32 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001578 0.001800 YES RMS Displacement 0.000384 0.001200 YES Predicted change in Energy=-1.735535D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3468 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4581 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0887 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4733 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0901 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4874 -DE/DX = 0.0001 ! ! R7 R(3,14) 1.3435 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4733 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3435 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3468 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0901 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0887 -DE/DX = 0.0 ! ! R13 R(11,12) 1.08 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0795 -DE/DX = 0.0 ! ! R15 R(14,15) 1.08 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0795 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6799 -DE/DX = 0.0 ! ! A2 A(2,1,7) 122.0042 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.3159 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.1607 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.4902 -DE/DX = 0.0 ! ! A6 A(3,2,8) 116.3491 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.1594 -DE/DX = 0.0 ! ! A8 A(2,3,14) 120.1013 -DE/DX = 0.0 ! ! A9 A(4,3,14) 122.7393 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.1596 -DE/DX = 0.0 ! ! A11 A(3,4,11) 122.7391 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.1013 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.1606 -DE/DX = 0.0 ! ! A14 A(4,5,9) 116.3492 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.4903 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.6799 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.316 -DE/DX = 0.0 ! ! A18 A(5,6,10) 122.0041 -DE/DX = 0.0 ! ! A19 A(4,11,12) 123.7175 -DE/DX = -0.0001 ! ! A20 A(4,11,13) 123.402 -DE/DX = 0.0 ! ! A21 A(12,11,13) 112.8805 -DE/DX = 0.0001 ! ! A22 A(3,14,15) 123.7175 -DE/DX = -0.0001 ! ! A23 A(3,14,16) 123.4021 -DE/DX = 0.0 ! ! A24 A(15,14,16) 112.8805 -DE/DX = 0.0001 ! ! D1 D(6,1,2,3) 0.0125 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.9761 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.9954 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0067 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0044 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.9794 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 180.0119 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.0042 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.002 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) -180.0093 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -180.0129 -DE/DX = 0.0 ! ! D12 D(8,2,3,14) -0.0201 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0154 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 179.9743 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) 179.9921 -DE/DX = 0.0 ! ! D16 D(14,3,4,11) -0.0182 -DE/DX = 0.0 ! ! D17 D(2,3,14,15) 179.9752 -DE/DX = 0.0 ! ! D18 D(2,3,14,16) -0.0299 -DE/DX = 0.0 ! ! D19 D(4,3,14,15) -0.0325 -DE/DX = 0.0 ! ! D20 D(4,3,14,16) 179.9624 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.024 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) -179.967 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -179.966 -DE/DX = 0.0 ! ! D24 D(11,4,5,9) 0.043 -DE/DX = 0.0 ! ! D25 D(3,4,11,12) 0.0309 -DE/DX = 0.0 ! ! D26 D(3,4,11,13) 180.0379 -DE/DX = 0.0 ! ! D27 D(5,4,11,12) 180.0204 -DE/DX = 0.0 ! ! D28 D(5,4,11,13) 0.0273 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) -0.0144 -DE/DX = 0.0 ! ! D30 D(4,5,6,10) 180.0025 -DE/DX = 0.0 ! ! D31 D(9,5,6,1) -180.0239 -DE/DX = 0.0 ! ! D32 D(9,5,6,10) -0.0069 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-280|Freq|RPM6|ZDO|C8H8|JR3915|25-Jan-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-1.848844,-0.729066,0.000241|C,-0.690578,-1.4162 41,0.000042|C,0.620318,-0.743702,-0.000115|C,0.620314,0.743703,-0.0000 92|C,-0.690583,1.41624,-0.000267|C,-1.848847,0.72906,0.000036|H,-2.816 14,-1.228667,0.000282|H,-0.675161,-2.506187,-0.000196|H,-0.675168,2.50 6186,-0.00081|H,-2.816144,1.228659,-0.000135|C,1.750425,1.470315,0.000 282|H,2.740492,1.038933,0.000108|H,1.762912,2.549766,0.000899|C,1.7504 29,-1.470311,-0.000123|H,2.740495,-1.038926,-0.000623|H,1.762919,-2.54 9762,0.000452||Version=EM64W-G09RevD.01|State=1-A|HF=0.0872907|RMSD=5. 689e-010|RMSF=3.747e-005|ZeroPoint=0.1240832|Thermal=0.1312176|Dipole= 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