Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 15068. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 31-Oct-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-19-cyclohexadi ene.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=f ull ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.80453 -1.11981 2.59769 C 4.31964 -1.11981 2.59769 C 4.87157 0.29127 2.59769 C 4.32191 1.0958 3.75835 C 2.80678 1.09646 3.75786 C 2.25398 -0.31416 3.75657 H 4.69219 -1.66545 3.50425 H 2.43185 -0.68678 1.63231 H 4.69444 0.66096 4.72296 H 4.69793 2.14994 3.69636 H 2.43146 1.64589 4.65998 H 2.43493 1.64307 2.85154 H 1.13543 -0.2791 3.69163 H 4.60295 0.7969 1.63315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5151 estimate D2E/DX2 ! ! R2 R(1,6) 1.515 estimate D2E/DX2 ! ! R3 R(1,8) 1.1218 estimate D2E/DX2 ! ! R4 R(2,3) 1.5152 estimate D2E/DX2 ! ! R5 R(2,7) 1.1218 estimate D2E/DX2 ! ! R6 R(3,4) 1.5154 estimate D2E/DX2 ! ! R7 R(3,14) 1.1217 estimate D2E/DX2 ! ! R8 R(4,5) 1.5151 estimate D2E/DX2 ! ! R9 R(4,9) 1.1218 estimate D2E/DX2 ! ! R10 R(4,10) 1.1209 estimate D2E/DX2 ! ! R11 R(5,6) 1.5151 estimate D2E/DX2 ! ! R12 R(5,11) 1.121 estimate D2E/DX2 ! ! R13 R(5,12) 1.1218 estimate D2E/DX2 ! ! R14 R(6,13) 1.121 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.3094 estimate D2E/DX2 ! ! A2 A(2,1,8) 109.4042 estimate D2E/DX2 ! ! A3 A(6,1,8) 109.4074 estimate D2E/DX2 ! ! A4 A(1,2,3) 111.3625 estimate D2E/DX2 ! ! A5 A(1,2,7) 109.3968 estimate D2E/DX2 ! ! A6 A(3,2,7) 109.3908 estimate D2E/DX2 ! ! A7 A(2,3,4) 111.2413 estimate D2E/DX2 ! ! A8 A(2,3,14) 109.4252 estimate D2E/DX2 ! ! A9 A(4,3,14) 109.4158 estimate D2E/DX2 ! ! A10 A(3,4,5) 111.2657 estimate D2E/DX2 ! ! A11 A(3,4,9) 109.4111 estimate D2E/DX2 ! ! A12 A(3,4,10) 109.5868 estimate D2E/DX2 ! ! A13 A(5,4,9) 109.4233 estimate D2E/DX2 ! ! A14 A(5,4,10) 109.5746 estimate D2E/DX2 ! ! A15 A(9,4,10) 107.5 estimate D2E/DX2 ! ! A16 A(4,5,6) 111.3744 estimate D2E/DX2 ! ! A17 A(4,5,11) 109.5589 estimate D2E/DX2 ! ! A18 A(4,5,12) 109.3871 estimate D2E/DX2 ! ! A19 A(6,5,11) 109.5649 estimate D2E/DX2 ! ! A20 A(6,5,12) 109.3914 estimate D2E/DX2 ! ! A21 A(11,5,12) 107.4801 estimate D2E/DX2 ! ! A22 A(1,6,5) 111.2962 estimate D2E/DX2 ! ! A23 A(1,6,13) 109.5686 estimate D2E/DX2 ! ! A24 A(5,6,13) 109.5728 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -55.1928 estimate D2E/DX2 ! ! D2 D(6,1,2,7) 65.8497 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 65.8411 estimate D2E/DX2 ! ! D4 D(8,1,2,7) -173.1163 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 55.0823 estimate D2E/DX2 ! ! D6 D(2,1,6,13) 176.4253 estimate D2E/DX2 ! ! D7 D(8,1,6,5) -65.9498 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 55.3933 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 55.2571 estimate D2E/DX2 ! ! D10 D(1,2,3,14) -65.7573 estimate D2E/DX2 ! ! D11 D(7,2,3,4) -65.7889 estimate D2E/DX2 ! ! D12 D(7,2,3,14) 173.1966 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -55.2366 estimate D2E/DX2 ! ! D14 D(2,3,4,9) 65.7936 estimate D2E/DX2 ! ! D15 D(2,3,4,10) -176.5742 estimate D2E/DX2 ! ! D16 D(14,3,4,5) 65.7833 estimate D2E/DX2 ! ! D17 D(14,3,4,9) -173.1864 estimate D2E/DX2 ! ! D18 D(14,3,4,10) -55.5543 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 55.2381 estimate D2E/DX2 ! ! D20 D(3,4,5,11) 176.6158 estimate D2E/DX2 ! ! D21 D(3,4,5,12) -65.8064 estimate D2E/DX2 ! ! D22 D(9,4,5,6) -65.785 estimate D2E/DX2 ! ! D23 D(9,4,5,11) 55.5927 estimate D2E/DX2 ! ! D24 D(9,4,5,12) 173.1705 estimate D2E/DX2 ! ! D25 D(10,4,5,6) 176.5828 estimate D2E/DX2 ! ! D26 D(10,4,5,11) -62.0395 estimate D2E/DX2 ! ! D27 D(10,4,5,12) 55.5383 estimate D2E/DX2 ! ! D28 D(4,5,6,1) -55.1527 estimate D2E/DX2 ! ! D29 D(4,5,6,13) -176.4932 estimate D2E/DX2 ! ! D30 D(11,5,6,1) -176.5268 estimate D2E/DX2 ! ! D31 D(11,5,6,13) 62.1326 estimate D2E/DX2 ! ! D32 D(12,5,6,1) 65.8893 estimate D2E/DX2 ! ! D33 D(12,5,6,13) -55.4512 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.804533 -1.119812 2.597692 2 6 0 4.319639 -1.119812 2.597692 3 6 0 4.871570 0.291266 2.597692 4 6 0 4.321907 1.095803 3.758353 5 6 0 2.806782 1.096464 3.757864 6 6 0 2.253982 -0.314157 3.756568 7 1 0 4.692188 -1.665446 3.504254 8 1 0 2.431845 -0.686783 1.632307 9 1 0 4.694442 0.660958 4.722964 10 1 0 4.697930 2.149940 3.696358 11 1 0 2.431462 1.645892 4.659978 12 1 0 2.434927 1.643065 2.851541 13 1 0 1.135434 -0.279096 3.691630 14 1 0 4.602952 0.796899 1.633146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515106 0.000000 3 C 2.502755 1.515180 0.000000 4 C 2.925493 2.501217 1.515435 0.000000 5 C 2.501576 2.923459 2.501538 1.515125 0.000000 6 C 1.514985 2.501802 2.925970 2.502859 1.515071 7 H 2.163981 1.121768 2.163967 2.797529 3.353688 8 H 1.121775 2.164081 2.800144 3.357085 2.799739 9 H 3.355545 2.797928 2.164446 1.121761 2.164334 10 H 3.934882 3.470079 2.166076 1.120911 2.165649 11 H 3.470061 3.932856 3.470182 2.165481 1.120958 12 H 2.799024 3.354112 2.798040 2.163908 1.121816 13 H 2.165501 3.470254 3.934555 3.471082 2.165631 14 H 2.799722 2.164347 1.121681 2.164448 2.798284 6 7 8 9 10 6 C 0.000000 7 H 2.799016 0.000000 8 H 2.164017 3.093722 0.000000 9 H 2.800110 2.626293 4.060531 0.000000 10 H 3.471063 3.820223 4.176415 1.808590 0.000000 11 H 2.165512 4.172714 3.822063 2.468834 2.513863 12 H 2.163916 4.058018 2.629588 3.093892 2.468161 13 H 1.120980 3.821986 2.467327 3.822812 4.311800 14 H 3.355745 3.093889 2.629642 3.094160 2.469126 11 12 13 14 11 H 0.000000 12 H 1.808443 0.000000 13 H 2.514551 2.467617 0.000000 14 H 3.820716 2.626940 4.173584 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.397664 0.609341 0.153637 2 6 0 1.288894 -0.852111 -0.230907 3 6 0 -0.007203 -1.458824 0.266889 4 6 0 -1.205745 -0.671030 -0.222416 5 6 0 -1.097343 0.790279 0.162850 6 6 0 0.198992 1.397471 -0.333411 7 1 0 1.340580 -0.948423 -1.347337 8 1 0 1.472691 0.696516 1.269500 9 1 0 -1.278796 -0.758162 -1.338399 10 1 0 -2.143520 -1.105285 0.211684 11 1 0 -1.965049 1.356520 -0.264938 12 1 0 -1.150047 0.885933 1.279337 13 1 0 0.277257 2.457778 0.021863 14 1 0 -0.004673 -1.475640 1.388441 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9484090 4.8540667 2.8017710 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.641202688059 1.151487777881 0.290331896774 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.435656949959 -1.610255674491 -0.436351242349 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -0.013611281685 -2.756777307500 0.504346953338 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -2.278528635815 -1.268062572354 -0.420305613813 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -2.073677279749 1.493410888524 0.307741496412 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 0.376040508441 2.640838080040 -0.630055247465 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 2.533329982299 -1.792260446684 -2.546098447200 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 2.782982912181 1.316225331230 2.399007241819 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 -2.416575027025 -1.432718495214 -2.529208159694 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 -4.050665180963 -2.088686725132 0.400024880658 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 -3.713405138733 2.563450829852 -0.500660614207 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 -2.173274587934 1.674171106686 2.417595693758 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 0.523940721903 4.644527600233 0.041315811302 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -0.008831376985 -2.788556353572 2.623774136185 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.7457949209 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.304057392201 A.U. after 18 cycles NFock= 17 Conv=0.63D-08 -V/T= 1.0158 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07518 -0.92397 -0.90777 -0.74552 -0.72193 Alpha occ. eigenvalues -- -0.67446 -0.57248 -0.55767 -0.51994 -0.49266 Alpha occ. eigenvalues -- -0.47337 -0.46052 -0.44648 -0.43229 -0.32625 Alpha occ. eigenvalues -- -0.29038 Alpha virt. eigenvalues -- -0.03277 -0.02980 0.13976 0.14913 0.15827 Alpha virt. eigenvalues -- 0.15875 0.16914 0.17431 0.19092 0.20123 Alpha virt. eigenvalues -- 0.20257 0.21055 0.21286 0.21793 0.22265 Alpha virt. eigenvalues -- 0.23003 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07518 -0.92397 -0.90777 -0.74552 -0.72193 1 1 C 1S 0.27636 0.48646 -0.13782 -0.30338 -0.22614 2 1PX -0.11594 -0.06286 0.08886 0.04578 -0.11819 3 1PY -0.03924 -0.08764 -0.15920 -0.20477 0.20855 4 1PZ -0.00872 -0.00704 -0.01087 -0.05980 0.02140 5 2 C 1S 0.25933 0.42036 0.25973 0.33876 -0.23990 6 1PX -0.10364 -0.02252 -0.11575 -0.06949 -0.18380 7 1PY 0.06342 0.12885 -0.07970 -0.13912 -0.20675 8 1PZ 0.02657 0.02896 0.00976 -0.04217 0.11517 9 3 C 1S 0.31199 0.07926 0.43989 0.12702 0.45127 10 1PX -0.03032 0.19454 -0.01518 0.27127 -0.04967 11 1PY 0.13060 0.02907 0.06792 0.00395 -0.03229 12 1PZ -0.03145 -0.00295 -0.03349 0.01685 0.15200 13 4 C 1S 0.43255 -0.35570 0.28803 -0.33033 -0.12102 14 1PX 0.07679 0.09931 0.07707 0.10605 0.20423 15 1PY 0.07842 -0.07504 -0.17817 0.15817 -0.18602 16 1PZ 0.04243 -0.01545 0.01153 0.06851 0.12281 17 5 C 1S 0.45239 -0.30727 -0.32636 0.31687 -0.10104 18 1PX 0.06819 0.13121 -0.08329 -0.07748 0.19902 19 1PY -0.08121 0.09007 -0.19278 0.16263 0.13307 20 1PZ -0.02399 0.01591 -0.00384 0.07014 0.04407 21 6 C 1S 0.32048 0.16769 -0.43564 -0.15266 0.29398 22 1PX -0.04723 0.19568 0.05823 -0.26334 -0.03548 23 1PY -0.10624 -0.04851 -0.02602 -0.01002 0.15824 24 1PZ 0.07889 0.04472 -0.10238 -0.03204 0.06424 25 7 H 1S 0.10240 0.16710 0.11417 0.18299 -0.17554 26 8 H 1S 0.12018 0.21136 -0.07339 -0.18302 -0.08395 27 9 H 1S 0.16857 -0.14655 0.12594 -0.19457 -0.12746 28 10 H 1S 0.15742 -0.18843 0.13279 -0.22098 -0.08386 29 11 H 1S 0.16253 -0.16821 -0.16081 0.20873 -0.10790 30 12 H 1S 0.18996 -0.12430 -0.15423 0.19263 -0.01200 31 13 H 1S 0.11016 0.06695 -0.22607 -0.09410 0.23736 32 14 H 1S 0.13005 0.03491 0.18015 0.06918 0.30283 6 7 8 9 10 O O O O O Eigenvalues -- -0.67446 -0.57248 -0.55767 -0.51994 -0.49266 1 1 C 1S -0.24766 0.01824 -0.05577 0.03116 -0.01026 2 1PX -0.10202 0.15868 -0.12629 -0.06650 -0.14129 3 1PY 0.03862 0.02145 0.04359 -0.11323 0.36369 4 1PZ -0.27424 0.06476 -0.28140 -0.35960 0.01234 5 2 C 1S 0.17345 0.16804 0.03616 0.01796 -0.00273 6 1PX -0.04066 0.11836 0.07476 0.12030 -0.23898 7 1PY -0.10920 -0.09616 0.06759 0.19248 -0.33234 8 1PZ -0.27542 -0.08336 -0.28156 0.06599 -0.01159 9 3 C 1S -0.08596 0.03147 -0.09600 -0.00803 0.01322 10 1PX 0.03867 0.04197 -0.18339 0.01806 0.37520 11 1PY 0.00819 -0.15248 0.04583 -0.06707 0.00521 12 1PZ -0.27446 0.05245 -0.02354 0.41946 -0.02653 13 4 C 1S 0.09738 0.00925 0.01975 -0.02933 0.00000 14 1PX 0.03378 -0.36604 -0.01591 -0.23783 -0.10374 15 1PY -0.05464 -0.27451 -0.05861 0.15437 0.38861 16 1PZ -0.26938 0.04821 0.38692 0.19181 -0.01182 17 5 C 1S -0.12229 -0.06907 -0.00567 -0.01583 -0.00467 18 1PX 0.14459 -0.33259 0.12908 -0.10873 -0.26604 19 1PY 0.06973 0.26467 -0.18546 -0.07846 -0.36047 20 1PZ -0.25150 0.14005 0.43717 -0.35064 0.01466 21 6 C 1S 0.31785 0.01845 0.03620 0.14656 -0.01097 22 1PX -0.05946 0.08740 0.19038 0.06418 0.40293 23 1PY 0.09018 0.42870 -0.06258 -0.09432 0.05871 24 1PZ -0.08402 0.02657 0.04953 -0.19196 0.02215 25 7 H 1S 0.25880 0.15562 0.20188 -0.04660 0.02008 26 8 H 1S -0.29851 0.07754 -0.22672 -0.25843 0.02065 27 9 H 1S 0.21608 0.00926 -0.24805 -0.14733 -0.00923 28 10 H 1S -0.02377 0.30683 0.13913 0.14184 -0.05546 29 11 H 1S -0.04371 0.20359 -0.25765 0.12299 0.01263 30 12 H 1S -0.21980 0.09669 0.28256 -0.26695 -0.00921 31 13 H 1S 0.18944 0.30632 -0.00494 -0.02443 0.06667 32 14 H 1S -0.22001 0.06537 -0.06635 0.29513 -0.01263 11 12 13 14 15 O O O O O Eigenvalues -- -0.47337 -0.46052 -0.44648 -0.43229 -0.32625 1 1 C 1S -0.16498 0.00514 -0.00594 -0.00816 -0.16805 2 1PX 0.06896 0.27626 0.01752 -0.13529 -0.45972 3 1PY -0.22927 0.02585 -0.28724 0.01850 -0.15575 4 1PZ 0.21164 0.19348 -0.22542 0.08034 0.23269 5 2 C 1S 0.15965 -0.00437 0.03375 0.02390 -0.04201 6 1PX 0.03476 0.15003 -0.10392 -0.26364 -0.22283 7 1PY -0.05644 0.00640 0.29786 -0.08504 0.23628 8 1PZ 0.21575 -0.24695 0.37368 0.15327 -0.21930 9 3 C 1S -0.15207 0.01096 -0.01721 0.01341 -0.14387 10 1PX 0.27627 -0.26516 -0.00760 0.08041 -0.06496 11 1PY 0.02518 0.08376 0.24276 0.14979 0.33874 12 1PZ 0.09757 -0.03536 -0.16220 -0.37734 0.22381 13 4 C 1S 0.07870 0.05650 0.04667 -0.00435 -0.00679 14 1PX -0.28690 0.31408 0.20169 -0.12135 -0.02023 15 1PY 0.19925 0.20655 0.04675 -0.18897 0.00759 16 1PZ 0.07269 0.31581 -0.01831 0.42565 -0.03677 17 5 C 1S -0.04223 0.02313 -0.04220 -0.00965 -0.07922 18 1PX 0.38159 -0.07243 -0.22345 -0.03654 -0.10541 19 1PY -0.24396 -0.23979 -0.08249 0.13164 0.06697 20 1PZ 0.03718 -0.25728 0.13900 -0.21645 -0.05716 21 6 C 1S 0.06730 -0.01798 -0.00920 0.03658 -0.13631 22 1PX -0.29851 -0.09076 0.15282 -0.06934 0.01717 23 1PY 0.18446 0.30465 0.34992 -0.14951 0.05087 24 1PZ 0.09103 -0.07697 -0.06435 0.00250 0.47880 25 7 H 1S -0.07010 0.19404 -0.31099 -0.13129 0.13979 26 8 H 1S 0.05555 0.18981 -0.21566 0.03120 0.01017 27 9 H 1S -0.01450 -0.24198 0.01740 -0.33395 0.03379 28 10 H 1S 0.18975 -0.15189 -0.13370 0.27794 -0.00437 29 11 H 1S -0.36233 0.03775 0.04219 0.14129 0.09101 30 12 H 1S -0.02113 -0.20838 0.08433 -0.18648 -0.10754 31 13 H 1S 0.17575 0.20333 0.26593 -0.10403 0.08277 32 14 H 1S -0.00842 -0.02843 -0.16185 -0.32292 0.10819 16 17 18 19 20 O V V V V Eigenvalues -- -0.29038 -0.03277 -0.02980 0.13976 0.14913 1 1 C 1S 0.04680 0.00522 0.22088 0.01842 -0.13498 2 1PX 0.29243 0.19826 0.43620 -0.12093 0.08876 3 1PY 0.14641 0.27541 0.13835 0.02122 -0.14728 4 1PZ -0.03491 -0.11629 -0.31821 0.00428 0.10600 5 2 C 1S -0.13773 0.18447 -0.12755 0.01116 -0.05770 6 1PX -0.44653 0.37379 -0.25201 0.03330 -0.03801 7 1PY 0.16447 -0.32921 0.16752 0.02097 0.07551 8 1PZ -0.20904 0.22058 -0.12339 0.00586 -0.04456 9 3 C 1S -0.10009 -0.18642 0.12747 0.09183 -0.13843 10 1PX 0.13795 0.03112 0.11046 -0.09107 0.26708 11 1PY 0.48616 0.55931 -0.13007 -0.04916 -0.14280 12 1PZ 0.16390 0.18532 -0.09152 -0.06782 0.09856 13 4 C 1S -0.03157 0.09318 -0.01856 0.18938 0.02034 14 1PX -0.09069 0.13673 -0.07810 0.00384 0.26855 15 1PY -0.02397 -0.08669 0.07771 0.59161 -0.21613 16 1PZ -0.03652 0.04133 -0.00779 0.12491 0.02407 17 5 C 1S -0.03239 -0.01226 0.07641 -0.10495 0.17571 18 1PX 0.05813 0.07154 0.13600 0.20016 0.46094 19 1PY 0.11222 0.15267 0.02989 0.61449 -0.01744 20 1PZ 0.07972 -0.02502 -0.07976 0.06517 -0.17177 21 6 C 1S 0.05417 -0.04229 -0.22541 -0.12656 -0.16081 22 1PX -0.11365 0.07734 -0.10126 0.17374 0.53140 23 1PY 0.04647 -0.05573 0.05486 0.19321 0.07470 24 1PZ -0.46114 0.24081 0.55970 -0.09520 -0.08235 25 7 H 1S 0.06979 -0.03803 -0.03125 -0.00573 0.02353 26 8 H 1S 0.10453 -0.10598 -0.15808 0.00868 0.01136 27 9 H 1S 0.04062 0.03376 -0.02756 0.03820 -0.00451 28 10 H 1S 0.06770 0.00646 0.03791 0.07432 0.17395 29 11 H 1S -0.04971 0.06080 -0.02002 -0.07302 0.24092 30 12 H 1S 0.09634 -0.05093 -0.09911 -0.04284 0.05255 31 13 H 1S -0.05138 -0.04742 0.06216 -0.13265 0.05035 32 14 H 1S 0.08172 0.02370 -0.00256 -0.01597 -0.00593 21 22 23 24 25 V V V V V Eigenvalues -- 0.15827 0.15875 0.16914 0.17431 0.19092 1 1 C 1S 0.13021 -0.10710 -0.19230 -0.26185 -0.03225 2 1PX -0.25189 -0.14073 0.06588 0.33674 0.15976 3 1PY 0.23481 0.56861 0.06587 0.10454 -0.02069 4 1PZ -0.10569 0.11991 0.13285 0.28720 0.13736 5 2 C 1S -0.03551 0.30520 -0.15415 0.13516 0.03422 6 1PX 0.08446 -0.00094 0.45619 -0.13136 -0.13592 7 1PY 0.15122 0.40109 0.37068 0.26345 0.00865 8 1PZ -0.03219 0.23952 -0.19246 0.16100 0.08767 9 3 C 1S -0.15452 0.03925 0.27783 -0.03074 -0.13376 10 1PX 0.45828 -0.18301 0.36184 -0.02073 0.01753 11 1PY -0.21019 -0.04198 0.20825 -0.15695 -0.13673 12 1PZ 0.14433 -0.01432 -0.32297 0.11435 0.12514 13 4 C 1S 0.19968 -0.09980 -0.05769 0.06658 0.11583 14 1PX 0.40709 -0.13068 0.01391 0.01829 0.25453 15 1PY -0.11884 -0.09098 0.09616 0.06244 0.05785 16 1PZ 0.23171 -0.12067 -0.14653 0.20477 -0.03659 17 5 C 1S -0.07787 0.15565 -0.07212 -0.08520 -0.17509 18 1PX -0.12553 0.12144 -0.09385 -0.07828 -0.29661 19 1PY 0.02983 -0.08959 -0.00727 0.03123 0.16943 20 1PZ 0.13242 -0.19212 0.00616 0.31815 -0.40309 21 6 C 1S -0.07659 -0.15499 0.14434 0.31529 0.10936 22 1PX -0.36845 -0.01548 0.04807 0.12219 0.03138 23 1PY 0.15601 0.24624 -0.11894 -0.25287 -0.18311 24 1PZ -0.04922 -0.07159 0.04721 0.09593 0.09746 25 7 H 1S 0.00501 0.07128 -0.09026 0.12480 0.08760 26 8 H 1S 0.01655 -0.09880 0.00663 -0.13916 -0.13297 27 9 H 1S 0.13921 -0.08438 -0.13358 0.20113 -0.12349 28 10 H 1S 0.06640 -0.02329 0.19086 -0.11783 0.15751 29 11 H 1S 0.00359 -0.07468 -0.01571 0.14579 -0.33983 30 12 H 1S -0.09451 0.11160 0.04574 -0.27116 0.49026 31 13 H 1S -0.06895 -0.13251 -0.02741 -0.05964 0.05449 32 14 H 1S -0.04755 -0.02724 0.14549 -0.11582 -0.03574 26 27 28 29 30 V V V V V Eigenvalues -- 0.20123 0.20257 0.21055 0.21286 0.21793 1 1 C 1S -0.43598 0.03899 0.05759 0.00273 0.04238 2 1PX 0.03046 0.00601 -0.02514 -0.07266 -0.00647 3 1PY 0.07518 0.05797 0.07130 0.10619 0.10215 4 1PZ -0.44799 0.00748 0.00453 -0.00348 0.13734 5 2 C 1S 0.20264 0.09314 -0.00004 -0.06744 0.17331 6 1PX -0.05733 -0.13071 0.01932 0.08834 -0.05164 7 1PY 0.10590 -0.06714 0.00962 0.05663 0.02247 8 1PZ -0.00088 0.10014 0.01937 0.10333 -0.11359 9 3 C 1S -0.08017 -0.15631 0.04866 0.18902 -0.30796 10 1PX -0.05818 -0.17890 -0.03663 -0.02745 0.03349 11 1PY -0.08003 -0.07181 -0.00152 0.05525 -0.07667 12 1PZ 0.01425 -0.01797 -0.01829 0.10728 -0.29344 13 4 C 1S 0.04833 -0.05145 0.01253 -0.22156 0.26830 14 1PX 0.03168 0.30101 -0.07497 0.02837 -0.09084 15 1PY 0.02651 0.16799 0.14207 0.08396 -0.07696 16 1PZ 0.01280 -0.43124 0.08513 0.06726 0.07124 17 5 C 1S -0.07334 -0.05992 -0.55993 0.08980 0.01131 18 1PX -0.02771 0.01473 0.25533 -0.00369 0.02560 19 1PY 0.02998 -0.07487 -0.17126 0.05980 0.11526 20 1PZ -0.02879 0.28134 -0.06566 0.01134 0.03154 21 6 C 1S 0.00225 0.00396 -0.03308 -0.35017 -0.18552 22 1PX 0.02582 -0.11952 -0.18127 -0.04440 -0.00802 23 1PY -0.12730 -0.05378 -0.07064 -0.38148 -0.23427 24 1PZ 0.09078 -0.02660 0.00436 -0.16728 -0.11746 25 7 H 1S -0.16808 0.03105 0.01617 0.14067 -0.22946 26 8 H 1S 0.67521 -0.04361 -0.06173 -0.00266 -0.14967 27 9 H 1S -0.01704 -0.37002 0.06124 0.21141 -0.12144 28 10 H 1S -0.00870 0.48974 -0.05906 0.16883 -0.28304 29 11 H 1S 0.00996 0.18769 0.56398 -0.09195 -0.02216 30 12 H 1S 0.05017 -0.20385 0.40541 -0.07314 -0.04314 31 13 H 1S 0.07434 0.05804 0.08129 0.60882 0.34210 32 14 H 1S 0.02815 0.13830 -0.03448 -0.23946 0.48585 31 32 V V Eigenvalues -- 0.22265 0.23003 1 1 C 1S 0.02039 -0.04065 2 1PX 0.02244 -0.01276 3 1PY 0.01723 -0.04364 4 1PZ 0.05016 -0.14162 5 2 C 1S 0.17230 -0.32094 6 1PX -0.05336 -0.00562 7 1PY -0.04936 0.02137 8 1PZ -0.13056 0.45642 9 3 C 1S -0.14345 -0.16248 10 1PX -0.15228 0.02790 11 1PY 0.00487 0.02592 12 1PZ -0.21204 -0.32900 13 4 C 1S -0.45947 -0.05072 14 1PX 0.16203 -0.00745 15 1PY 0.08983 -0.00506 16 1PZ 0.25119 0.10141 17 5 C 1S 0.01714 -0.00013 18 1PX -0.04209 -0.00307 19 1PY -0.08302 -0.00239 20 1PZ -0.08262 -0.02492 21 6 C 1S 0.05359 -0.00023 22 1PX -0.00032 -0.00134 23 1PY 0.07025 0.03059 24 1PZ 0.03448 0.02852 25 7 H 1S -0.26071 0.59950 26 8 H 1S -0.05576 0.11360 27 9 H 1S 0.51397 0.09310 28 10 H 1S 0.31728 -0.01156 29 11 H 1S -0.03906 -0.00841 30 12 H 1S 0.04371 0.00689 31 13 H 1S -0.09607 -0.02777 32 14 H 1S 0.27132 0.36194 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.19765 2 1PX 0.10907 1.02765 3 1PY 0.07420 0.02041 0.90142 4 1PZ 0.01690 0.05446 0.04899 0.97439 5 2 C 1S 0.24875 0.00049 -0.51701 -0.12900 1.18327 6 1PX 0.13523 0.22098 -0.21147 -0.08704 0.07689 7 1PY 0.37468 -0.05778 -0.49694 -0.20152 -0.01901 8 1PZ 0.15628 0.00051 -0.33133 0.02433 -0.00251 9 3 C 1S -0.00994 0.00452 0.05173 -0.01082 0.29045 10 1PX -0.02954 -0.03025 0.02650 0.03807 0.42174 11 1PY -0.00620 -0.07745 -0.13929 0.07370 -0.03342 12 1PZ -0.00719 -0.02196 -0.05421 0.00688 -0.22325 13 4 C 1S -0.00969 0.00860 -0.02948 0.01578 -0.01671 14 1PX 0.01589 0.02617 -0.03511 -0.01026 -0.04308 15 1PY -0.03305 -0.00010 0.02405 0.02068 0.03132 16 1PZ -0.00618 0.00290 -0.00814 0.00934 0.01290 17 5 C 1S -0.00929 -0.00151 -0.00272 0.00785 0.00192 18 1PX -0.03669 -0.03369 -0.04967 0.06842 -0.00181 19 1PY 0.00020 -0.01499 -0.03927 0.02415 -0.03294 20 1PZ 0.01320 0.05231 0.02767 -0.05707 0.00009 21 6 C 1S 0.29659 -0.19470 0.28981 -0.30130 -0.01987 22 1PX 0.41166 -0.29909 0.34141 -0.29824 -0.02616 23 1PY -0.26558 0.34410 -0.09843 0.15624 0.03065 24 1PZ -0.10382 -0.77073 -0.17581 0.46025 0.06145 25 7 H 1S -0.00177 0.01436 0.04045 -0.01271 0.53368 26 8 H 1S 0.59279 0.25524 0.18771 0.69920 -0.01174 27 9 H 1S 0.00355 0.00571 -0.00585 -0.00616 -0.01748 28 10 H 1S -0.00280 -0.01976 -0.00168 0.01067 0.04096 29 11 H 1S 0.03977 -0.06044 0.00786 -0.00860 -0.00888 30 12 H 1S 0.03158 0.09751 0.04293 -0.07028 -0.00833 31 13 H 1S -0.03691 -0.02675 0.00299 0.03980 0.05993 32 14 H 1S -0.00437 -0.00791 0.00196 0.00308 -0.01691 6 7 8 9 10 6 1PX 1.01831 7 1PY 0.02497 0.88875 8 1PZ 0.00327 0.04126 1.09139 9 3 C 1S -0.21905 -0.34034 0.24295 1.17837 10 1PX -0.40944 -0.32808 0.28366 -0.03287 0.93890 11 1PY -0.76900 0.46729 -0.16668 -0.10583 0.05921 12 1PZ 0.08373 0.27459 -0.10124 0.00728 0.01346 13 4 C 1S -0.01353 0.03437 -0.00642 0.23815 -0.33627 14 1PX -0.04109 0.08516 -0.04677 0.42594 -0.40989 15 1PY 0.04065 -0.05431 0.02806 -0.29640 0.32903 16 1PZ 0.00572 -0.00358 -0.00427 0.14884 -0.20849 17 5 C 1S 0.06199 -0.04645 0.01412 -0.00253 -0.00753 18 1PX 0.03221 -0.02179 0.00107 -0.01808 -0.00350 19 1PY -0.10270 0.08306 -0.05044 0.02101 -0.01982 20 1PZ -0.02829 0.01764 -0.00141 -0.01115 0.02121 21 6 C 1S -0.04128 0.00373 -0.00072 0.01558 0.04232 22 1PX -0.03535 0.00799 -0.01694 0.04214 0.01161 23 1PY 0.05367 -0.01413 0.03168 -0.01946 -0.00902 24 1PZ 0.14367 -0.02392 0.02316 -0.04620 -0.11772 25 7 H 1S 0.07167 -0.09445 -0.81655 -0.01474 -0.01245 26 8 H 1S -0.03316 -0.02496 -0.01167 -0.00224 0.02480 27 9 H 1S -0.01959 0.03233 -0.01805 0.01317 0.00541 28 10 H 1S -0.04700 -0.02722 0.01875 -0.01499 -0.01068 29 11 H 1S -0.03474 0.03310 -0.01482 0.05420 -0.04802 30 12 H 1S -0.01855 0.00153 -0.00174 0.00051 0.02954 31 13 H 1S 0.05274 0.02172 0.03796 -0.01388 -0.01350 32 14 H 1S -0.01708 0.03792 -0.02788 0.53704 -0.00889 11 12 13 14 15 11 1PY 0.98724 12 1PZ 0.01639 1.07442 13 4 C 1S 0.14064 -0.18423 1.08758 14 1PX 0.16334 -0.28596 -0.04997 1.04472 15 1PY 0.05852 0.21632 -0.00586 0.05650 0.96132 16 1PZ 0.10964 -0.01933 -0.02366 -0.03057 -0.01347 17 5 C 1S -0.02119 -0.01269 0.20789 0.06823 0.40741 18 1PX 0.00086 0.01250 -0.01672 0.09261 -0.05587 19 1PY -0.03786 -0.02152 -0.45161 -0.10542 -0.64930 20 1PZ 0.03248 -0.00108 -0.11246 -0.02441 -0.19786 21 6 C 1S -0.03559 -0.01193 -0.00241 -0.02436 0.01032 22 1PX -0.08311 -0.03509 -0.00559 -0.00528 0.03131 23 1PY 0.09894 0.02442 0.01828 0.01194 0.00359 24 1PZ -0.13687 0.00980 0.00264 0.02179 -0.01826 25 7 H 1S 0.04771 0.02034 -0.00223 -0.00104 0.00887 26 8 H 1S 0.07100 0.01183 0.00512 -0.00164 0.00324 27 9 H 1S -0.01352 -0.00344 0.49501 -0.05378 -0.04219 28 10 H 1S 0.01639 0.01161 0.50483 -0.69830 -0.32253 29 11 H 1S -0.01914 -0.03349 -0.01444 -0.01827 0.01072 30 12 H 1S 0.02219 0.00342 0.00335 -0.00168 -0.00534 31 13 H 1S 0.04608 0.01351 0.04444 0.02422 0.04761 32 14 H 1S -0.05563 0.82474 -0.01258 -0.02448 0.02695 16 17 18 19 20 16 1PZ 1.14539 17 5 C 1S 0.11782 1.09548 18 1PX -0.01711 -0.04194 1.04362 19 1PY -0.22125 0.02357 -0.04775 0.99931 20 1PZ 0.02220 0.03604 0.06430 -0.00030 1.09643 21 6 C 1S 0.01427 0.24152 0.45434 0.18113 -0.20828 22 1PX -0.00893 -0.35209 -0.48737 -0.28534 0.23255 23 1PY 0.00814 -0.20498 -0.29845 -0.02336 0.12471 24 1PZ -0.00610 0.04777 0.02550 0.00393 0.12701 25 7 H 1S -0.00183 -0.00192 0.00908 0.01094 -0.00661 26 8 H 1S 0.00354 0.01389 0.04682 0.02464 -0.02757 27 9 H 1S -0.84533 0.00328 0.01043 0.00324 0.00328 28 10 H 1S 0.34568 -0.01450 -0.01058 0.01043 0.01156 29 11 H 1S -0.00510 0.50582 -0.65466 0.40326 -0.33841 30 12 H 1S -0.01159 0.51860 0.01624 0.08438 0.82318 31 13 H 1S 0.01352 -0.02562 -0.03110 0.00509 0.02133 32 14 H 1S -0.01710 -0.00558 0.00533 0.00238 0.00297 21 22 23 24 25 21 6 C 1S 1.16482 22 1PX -0.02846 0.93425 23 1PY 0.06174 0.01110 1.04803 24 1PZ -0.06738 0.09802 -0.00781 1.06336 25 7 H 1S -0.01695 -0.01268 -0.00246 0.04324 0.86239 26 8 H 1S -0.04569 -0.04990 0.01371 0.10794 0.05324 27 9 H 1S -0.01242 0.00417 0.00654 0.00516 0.01588 28 10 H 1S 0.05157 -0.04852 -0.02945 -0.02875 0.00494 29 11 H 1S -0.01320 -0.01635 0.01027 0.01877 0.00098 30 12 H 1S -0.01596 0.00026 0.00727 0.03329 -0.00623 31 13 H 1S 0.55677 0.07031 0.77832 0.19508 0.00404 32 14 H 1S -0.00182 -0.00488 0.00304 -0.00848 0.06736 26 27 28 29 30 26 8 H 1S 0.83281 27 9 H 1S 0.00075 0.84668 28 10 H 1S 0.00924 0.01766 0.85970 29 11 H 1S 0.00087 -0.01245 -0.00273 0.85202 30 12 H 1S -0.00856 0.06468 -0.00067 0.00811 0.85605 31 13 H 1S 0.00105 0.00930 -0.01723 0.00308 0.00175 32 14 H 1S 0.01913 0.06519 -0.00916 -0.00095 0.01688 31 32 31 13 H 1S 0.86194 32 14 H 1S -0.00004 0.88233 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.19765 2 1PX 0.00000 1.02765 3 1PY 0.00000 0.00000 0.90142 4 1PZ 0.00000 0.00000 0.00000 0.97439 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.18327 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.01831 7 1PY 0.00000 0.88875 8 1PZ 0.00000 0.00000 1.09139 9 3 C 1S 0.00000 0.00000 0.00000 1.17837 10 1PX 0.00000 0.00000 0.00000 0.00000 0.93890 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.98724 12 1PZ 0.00000 1.07442 13 4 C 1S 0.00000 0.00000 1.08758 14 1PX 0.00000 0.00000 0.00000 1.04472 15 1PY 0.00000 0.00000 0.00000 0.00000 0.96132 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.14539 17 5 C 1S 0.00000 1.09548 18 1PX 0.00000 0.00000 1.04362 19 1PY 0.00000 0.00000 0.00000 0.99931 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.09643 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.16482 22 1PX 0.00000 0.93425 23 1PY 0.00000 0.00000 1.04803 24 1PZ 0.00000 0.00000 0.00000 1.06336 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86239 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.83281 27 9 H 1S 0.00000 0.84668 28 10 H 1S 0.00000 0.00000 0.85970 29 11 H 1S 0.00000 0.00000 0.00000 0.85202 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.85605 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 31 13 H 1S 0.86194 32 14 H 1S 0.00000 0.88233 Gross orbital populations: 1 1 1 C 1S 1.19765 2 1PX 1.02765 3 1PY 0.90142 4 1PZ 0.97439 5 2 C 1S 1.18327 6 1PX 1.01831 7 1PY 0.88875 8 1PZ 1.09139 9 3 C 1S 1.17837 10 1PX 0.93890 11 1PY 0.98724 12 1PZ 1.07442 13 4 C 1S 1.08758 14 1PX 1.04472 15 1PY 0.96132 16 1PZ 1.14539 17 5 C 1S 1.09548 18 1PX 1.04362 19 1PY 0.99931 20 1PZ 1.09643 21 6 C 1S 1.16482 22 1PX 0.93425 23 1PY 1.04803 24 1PZ 1.06336 25 7 H 1S 0.86239 26 8 H 1S 0.83281 27 9 H 1S 0.84668 28 10 H 1S 0.85970 29 11 H 1S 0.85202 30 12 H 1S 0.85605 31 13 H 1S 0.86194 32 14 H 1S 0.88233 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.101115 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.181716 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.178939 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.239007 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.234848 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.210462 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862392 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.832807 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846682 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859698 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.852020 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856045 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.861943 0.000000 14 H 0.000000 0.882325 Mulliken charges: 1 1 C -0.101115 2 C -0.181716 3 C -0.178939 4 C -0.239007 5 C -0.234848 6 C -0.210462 7 H 0.137608 8 H 0.167193 9 H 0.153318 10 H 0.140302 11 H 0.147980 12 H 0.143955 13 H 0.138057 14 H 0.117675 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.066078 2 C -0.044108 3 C -0.061265 4 C 0.054613 5 C 0.057087 6 C -0.072406 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8303 Y= 1.0593 Z= 1.2154 Tot= 2.4392 N-N= 1.327457949209D+02 E-N=-2.264429094420D+02 KE=-1.919881647770D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.075176 -1.077683 2 O -0.923973 -0.925088 3 O -0.907772 -0.912609 4 O -0.745520 -0.748873 5 O -0.721926 -0.725563 6 O -0.674463 -0.682782 7 O -0.572485 -0.558765 8 O -0.557674 -0.547574 9 O -0.519940 -0.512761 10 O -0.492656 -0.436696 11 O -0.473372 -0.466507 12 O -0.460525 -0.447081 13 O -0.446484 -0.446212 14 O -0.432286 -0.447976 15 O -0.326247 -0.348697 16 O -0.290375 -0.314541 17 V -0.032765 -0.309256 18 V -0.029804 -0.316797 19 V 0.139756 -0.168704 20 V 0.149129 -0.181550 21 V 0.158268 -0.170370 22 V 0.158745 -0.180257 23 V 0.169144 -0.184132 24 V 0.174307 -0.201102 25 V 0.190924 -0.213376 26 V 0.201225 -0.234450 27 V 0.202570 -0.213143 28 V 0.210554 -0.234418 29 V 0.212865 -0.235724 30 V 0.217935 -0.234697 31 V 0.222647 -0.233542 32 V 0.230026 -0.219780 Total kinetic energy from orbitals=-1.919881647770D+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 0.030758544 0.090499528 0.030218193 2 6 0.000274762 0.085281173 0.081340464 3 6 -0.103927680 -0.068111879 -0.034791152 4 6 0.059484133 0.001270750 0.011081990 5 6 0.001317039 -0.017209356 0.031537466 6 6 -0.002662883 -0.021423553 -0.131830153 7 1 0.001947608 -0.004227230 -0.019647556 8 1 -0.019129941 -0.043055243 0.007570948 9 1 -0.001029988 0.004654166 -0.002502051 10 1 0.000408692 -0.005755103 0.002124186 11 1 0.002888920 -0.000659192 -0.005020880 12 1 -0.003632300 -0.005769370 0.005453566 13 1 0.014354036 -0.011487228 0.016032466 14 1 0.018949057 -0.004007465 0.008432514 ------------------------------------------------------------------- Cartesian Forces: Max 0.131830153 RMS 0.040027596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.092582406 RMS 0.020751319 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00794 0.00835 0.00971 0.02215 0.02764 Eigenvalues --- 0.03329 0.04298 0.04664 0.05384 0.05626 Eigenvalues --- 0.06279 0.07546 0.08473 0.08653 0.09170 Eigenvalues --- 0.09191 0.11839 0.11937 0.12531 0.16657 Eigenvalues --- 0.16884 0.22934 0.29539 0.29580 0.29723 Eigenvalues --- 0.30833 0.30841 0.30842 0.31380 0.31384 Eigenvalues --- 0.31385 0.31386 0.31394 0.31465 0.31467 Eigenvalues --- 0.31472 RFO step: Lambda=-1.10381979D-01 EMin= 7.93906440D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.657 Iteration 1 RMS(Cart)= 0.06057142 RMS(Int)= 0.00358509 Iteration 2 RMS(Cart)= 0.00379282 RMS(Int)= 0.00124319 Iteration 3 RMS(Cart)= 0.00000727 RMS(Int)= 0.00124318 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00124318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86314 -0.03938 0.00000 -0.06734 -0.06666 2.79648 R2 2.86291 -0.09258 0.00000 -0.14548 -0.14527 2.71764 R3 2.11985 -0.01678 0.00000 -0.02598 -0.02598 2.09387 R4 2.86327 -0.08811 0.00000 -0.14627 -0.14686 2.71642 R5 2.11983 -0.01318 0.00000 -0.02040 -0.02040 2.09944 R6 2.86376 -0.01915 0.00000 -0.02971 -0.02984 2.83392 R7 2.11967 -0.01360 0.00000 -0.02104 -0.02104 2.09863 R8 2.86317 0.01549 0.00000 0.02987 0.02920 2.89237 R9 2.11982 -0.00430 0.00000 -0.00665 -0.00665 2.11317 R10 2.11821 -0.00539 0.00000 -0.00833 -0.00833 2.10988 R11 2.86307 -0.01017 0.00000 -0.00787 -0.00737 2.85570 R12 2.11830 -0.00533 0.00000 -0.00824 -0.00824 2.11007 R13 2.11992 -0.00601 0.00000 -0.00931 -0.00931 2.11061 R14 2.11834 -0.01561 0.00000 -0.02412 -0.02412 2.09422 A1 1.94271 -0.01229 0.00000 -0.03836 -0.03808 1.90464 A2 1.90946 0.01849 0.00000 0.08019 0.07875 1.98822 A3 1.90952 0.01570 0.00000 0.06331 0.06174 1.97126 A4 1.94364 0.02189 0.00000 0.02575 0.02212 1.96576 A5 1.90933 0.01132 0.00000 0.04941 0.04956 1.95890 A6 1.90923 -0.00200 0.00000 0.01691 0.01548 1.92471 A7 1.94153 -0.00380 0.00000 -0.01291 -0.01459 1.92693 A8 1.90983 0.00812 0.00000 0.04449 0.04202 1.95185 A9 1.90967 0.01880 0.00000 0.06376 0.06371 1.97338 A10 1.94195 -0.02958 0.00000 -0.06777 -0.06831 1.87364 A11 1.90958 0.00338 0.00000 0.00559 0.00632 1.91590 A12 1.91265 0.01524 0.00000 0.03464 0.03442 1.94707 A13 1.90980 0.01017 0.00000 0.02152 0.02011 1.92991 A14 1.91244 0.00733 0.00000 0.01648 0.01826 1.93070 A15 1.87623 -0.00569 0.00000 -0.00838 -0.00891 1.86732 A16 1.94385 -0.00312 0.00000 0.01244 0.01003 1.95388 A17 1.91216 -0.00240 0.00000 0.00053 0.00089 1.91305 A18 1.90917 0.00747 0.00000 0.00410 0.00461 1.91378 A19 1.91227 0.01050 0.00000 0.02381 0.02385 1.93612 A20 1.90924 -0.01106 0.00000 -0.03862 -0.03730 1.87194 A21 1.87588 -0.00134 0.00000 -0.00291 -0.00304 1.87285 A22 1.94248 0.01647 0.00000 0.05288 0.05089 1.99338 A23 1.91233 -0.00402 0.00000 0.01737 0.01249 1.92482 A24 1.91241 0.01737 0.00000 0.06251 0.05959 1.97200 D1 -0.96330 -0.01724 0.00000 -0.05872 -0.05926 -1.02256 D2 1.14929 0.00197 0.00000 0.01215 0.01287 1.16216 D3 1.14914 0.00683 0.00000 0.04931 0.04910 1.19824 D4 -3.02145 0.02604 0.00000 0.12018 0.12123 -2.90022 D5 0.96137 -0.01454 0.00000 -0.05923 -0.05966 0.90171 D6 3.07920 0.01535 0.00000 0.06558 0.06549 -3.13849 D7 -1.15104 -0.04024 0.00000 -0.17715 -0.17762 -1.32866 D8 0.96679 -0.01035 0.00000 -0.05235 -0.05247 0.91432 D9 0.96442 0.03922 0.00000 0.14805 0.14949 1.11391 D10 -1.14768 0.01273 0.00000 0.04695 0.04809 -1.09959 D11 -1.14823 0.01223 0.00000 0.05817 0.05891 -1.08932 D12 3.02285 -0.01427 0.00000 -0.04292 -0.04249 2.98036 D13 -0.96406 -0.01170 0.00000 -0.05837 -0.05654 -1.02060 D14 1.14832 -0.01581 0.00000 -0.07143 -0.07037 1.07794 D15 -3.08180 -0.01182 0.00000 -0.05807 -0.05666 -3.13846 D16 1.14814 0.00852 0.00000 0.03142 0.03273 1.18087 D17 -3.02267 0.00442 0.00000 0.01837 0.01890 -3.00377 D18 -0.96960 0.00840 0.00000 0.03172 0.03262 -0.93699 D19 0.96409 -0.01659 0.00000 -0.06045 -0.05968 0.90441 D20 3.08253 -0.00705 0.00000 -0.02200 -0.02201 3.06051 D21 -1.14854 -0.00570 0.00000 -0.02283 -0.02247 -1.17101 D22 -1.14816 -0.00850 0.00000 -0.03805 -0.03706 -1.18522 D23 0.97028 0.00104 0.00000 0.00040 0.00061 0.97089 D24 3.02240 0.00238 0.00000 -0.00042 0.00015 3.02255 D25 3.08195 -0.01184 0.00000 -0.05013 -0.04944 3.03251 D26 -1.08279 -0.00230 0.00000 -0.01169 -0.01177 -1.09456 D27 0.96933 -0.00096 0.00000 -0.01251 -0.01223 0.95710 D28 -0.96260 0.00798 0.00000 0.06784 0.06918 -0.89341 D29 -3.08039 -0.00942 0.00000 -0.03062 -0.03190 -3.11229 D30 -3.08097 0.00596 0.00000 0.04296 0.04449 -3.03648 D31 1.08442 -0.01144 0.00000 -0.05550 -0.05659 1.02782 D32 1.14999 0.00793 0.00000 0.05520 0.05658 1.20656 D33 -0.96781 -0.00947 0.00000 -0.04326 -0.04451 -1.01231 Item Value Threshold Converged? Maximum Force 0.092582 0.000450 NO RMS Force 0.020751 0.000300 NO Maximum Displacement 0.211061 0.001800 NO RMS Displacement 0.061188 0.001200 NO Predicted change in Energy=-6.085411D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.802917 -1.083719 2.589612 2 6 0 4.280563 -1.045945 2.660574 3 6 0 4.803900 0.290790 2.585965 4 6 0 4.354818 1.094922 3.769450 5 6 0 2.824245 1.095280 3.766835 6 6 0 2.259238 -0.302796 3.667915 7 1 0 4.671482 -1.562665 3.563041 8 1 0 2.393268 -0.798472 1.600397 9 1 0 4.746098 0.634267 4.710278 10 1 0 4.748344 2.138999 3.729237 11 1 0 2.448059 1.613770 4.681408 12 1 0 2.450282 1.667004 2.883250 13 1 0 1.151663 -0.320643 3.634791 14 1 0 4.564717 0.774390 1.615278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479832 0.000000 3 C 2.427595 1.437466 0.000000 4 C 2.923507 2.412143 1.499646 0.000000 5 C 2.476761 2.815941 2.441452 1.530575 0.000000 6 C 1.438111 2.377554 2.828120 2.520988 1.511170 7 H 2.160669 1.110974 2.099407 2.684334 3.243222 8 H 1.108027 2.178785 2.822938 3.483879 2.909552 9 H 3.350322 2.690934 2.152678 1.118240 2.190009 10 H 3.933108 3.391862 2.173944 1.116502 2.189274 11 H 3.431907 3.809978 3.419231 2.176373 1.116599 12 H 2.788737 3.280185 2.742601 2.177129 1.116889 13 H 2.097933 3.356364 3.848730 3.504592 2.195406 14 H 2.739679 2.118256 1.110546 2.187980 2.785931 6 7 8 9 10 6 C 0.000000 7 H 2.723452 0.000000 8 H 2.130326 3.102616 0.000000 9 H 2.854660 2.479563 4.154505 0.000000 10 H 3.487373 3.706190 4.325168 1.796292 0.000000 11 H 2.176247 4.035356 3.913380 2.498248 2.544367 12 H 2.128923 3.978268 2.779844 3.110523 2.493905 13 H 1.108214 3.733215 2.430774 3.871498 4.358311 14 H 3.269386 3.044176 2.681289 3.103476 2.522835 11 12 13 14 11 H 0.000000 12 H 1.798948 0.000000 13 H 2.553039 2.490375 0.000000 14 H 3.819157 2.622089 4.114180 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.505873 -0.106738 0.123279 2 6 0 0.687008 -1.277331 -0.262821 3 6 0 -0.630301 -1.244511 0.311575 4 6 0 -1.398425 -0.066344 -0.208854 5 6 0 -0.603267 1.191408 0.149537 6 6 0 0.837287 1.095225 -0.296769 7 1 0 0.623455 -1.400806 -1.365082 8 1 0 1.790416 -0.091090 1.194033 9 1 0 -1.518595 -0.152780 -1.317253 10 1 0 -2.424893 -0.020386 0.227985 11 1 0 -1.099476 2.087694 -0.294580 12 1 0 -0.598195 1.329474 1.257848 13 1 0 1.436625 1.985188 -0.019460 14 1 0 -0.598385 -1.287545 1.420827 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2459892 4.9281026 2.9163417 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 134.0753840151 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-19-cyclohexadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.970965 0.004492 -0.010509 0.238947 Ang= 27.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.242801723267 A.U. after 16 cycles NFock= 15 Conv=0.45D-08 -V/T= 1.0125 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 0.019134457 0.060978313 0.008083405 2 6 0.014876326 0.048323539 0.057733503 3 6 -0.072116327 -0.038813126 -0.033349682 4 6 0.045853998 0.007197735 0.012140693 5 6 0.002824456 -0.012144754 0.034162644 6 6 -0.014604200 -0.008669989 -0.094470290 7 1 0.000412181 -0.010007455 -0.011860138 8 1 -0.015377868 -0.040910714 0.005634803 9 1 -0.002348601 0.004578809 -0.000569299 10 1 -0.000933068 -0.004608970 0.001115601 11 1 0.002497563 -0.000880238 -0.003707515 12 1 -0.002533020 -0.002498469 0.003322210 13 1 0.007064187 -0.004069823 0.016120539 14 1 0.015249918 0.001525142 0.005643527 ------------------------------------------------------------------- Cartesian Forces: Max 0.094470290 RMS 0.028270337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045682102 RMS 0.012700339 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.13D-02 DEPred=-6.09D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 4.68D-01 DXNew= 5.0454D-01 1.4027D+00 Trust test= 1.01D+00 RLast= 4.68D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00787 0.00837 0.00915 0.01826 0.02423 Eigenvalues --- 0.03042 0.03969 0.04624 0.05285 0.05685 Eigenvalues --- 0.06388 0.07596 0.08608 0.08687 0.09085 Eigenvalues --- 0.09304 0.12089 0.12375 0.12629 0.16261 Eigenvalues --- 0.16637 0.22431 0.27833 0.29506 0.29692 Eigenvalues --- 0.30569 0.30840 0.31321 0.31372 0.31381 Eigenvalues --- 0.31386 0.31391 0.31448 0.31459 0.31469 Eigenvalues --- 0.38338 RFO step: Lambda=-3.19506927D-02 EMin= 7.86754213D-03 Quartic linear search produced a step of 1.31800. Iteration 1 RMS(Cart)= 0.10861678 RMS(Int)= 0.04362432 Iteration 2 RMS(Cart)= 0.03949990 RMS(Int)= 0.00976651 Iteration 3 RMS(Cart)= 0.00273768 RMS(Int)= 0.00934061 Iteration 4 RMS(Cart)= 0.00001028 RMS(Int)= 0.00934060 Iteration 5 RMS(Cart)= 0.00000017 RMS(Int)= 0.00934060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79648 -0.01041 -0.08786 0.07216 -0.01081 2.78567 R2 2.71764 -0.04568 -0.19147 0.05500 -0.13268 2.58496 R3 2.09387 -0.00988 -0.03424 -0.00067 -0.03491 2.05896 R4 2.71642 -0.04174 -0.19356 0.05336 -0.14774 2.56868 R5 2.09944 -0.00483 -0.02688 0.01689 -0.01000 2.08944 R6 2.83392 -0.00132 -0.03932 0.05408 0.01380 2.84772 R7 2.09863 -0.00755 -0.02774 0.00213 -0.02560 2.07303 R8 2.89237 0.01277 0.03848 0.02612 0.05961 2.95198 R9 2.11317 -0.00319 -0.00877 -0.00409 -0.01286 2.10031 R10 2.10988 -0.00468 -0.01098 -0.00917 -0.02015 2.08973 R11 2.85570 -0.00120 -0.00972 0.03401 0.02895 2.88465 R12 2.11007 -0.00429 -0.01086 -0.00705 -0.01791 2.09216 R13 2.11061 -0.00306 -0.01227 0.00262 -0.00965 2.10097 R14 2.09422 -0.00748 -0.03179 0.00955 -0.02224 2.07198 A1 1.90464 -0.01101 -0.05018 -0.01772 -0.07785 1.82679 A2 1.98822 0.01421 0.10380 0.06945 0.15833 2.14655 A3 1.97126 0.01414 0.08137 0.09250 0.15508 2.12633 A4 1.96576 0.01040 0.02916 -0.00898 0.00068 1.96645 A5 1.95890 0.00738 0.06532 -0.00896 0.05729 2.01618 A6 1.92471 0.00159 0.02040 0.05294 0.07010 1.99481 A7 1.92693 -0.00471 -0.01924 -0.01637 -0.04767 1.87927 A8 1.95185 0.00904 0.05539 0.09173 0.13367 2.08553 A9 1.97338 0.01272 0.08397 0.01460 0.09314 2.06651 A10 1.87364 -0.01798 -0.09004 -0.02113 -0.12133 1.75231 A11 1.91590 0.00233 0.00833 0.01312 0.02840 1.94430 A12 1.94707 0.01084 0.04537 0.03104 0.07386 2.02093 A13 1.92991 0.00446 0.02650 -0.00931 0.01163 1.94154 A14 1.93070 0.00437 0.02407 -0.01210 0.02542 1.95612 A15 1.86732 -0.00356 -0.01174 -0.00120 -0.01671 1.85061 A16 1.95388 -0.00042 0.01322 0.03670 0.03813 1.99201 A17 1.91305 -0.00208 0.00117 -0.00058 0.00409 1.91714 A18 1.91378 0.00394 0.00608 -0.02310 -0.01712 1.89666 A19 1.93612 0.00724 0.03143 0.01343 0.04214 1.97826 A20 1.87194 -0.00805 -0.04917 -0.02394 -0.06440 1.80754 A21 1.87285 -0.00070 -0.00400 -0.00527 -0.00985 1.86300 A22 1.99338 0.01446 0.06707 0.08468 0.12870 2.12208 A23 1.92482 0.00016 0.01646 0.10256 0.08606 2.01089 A24 1.97200 0.00792 0.07854 0.00082 0.04206 2.01406 D1 -1.02256 -0.01196 -0.07811 0.03837 -0.04045 -1.06301 D2 1.16216 0.00432 0.01696 0.09520 0.11190 1.27406 D3 1.19824 0.00893 0.06471 0.20139 0.27068 1.46892 D4 -2.90022 0.02521 0.15978 0.25821 0.42303 -2.47719 D5 0.90171 -0.01322 -0.07863 -0.15606 -0.23462 0.66709 D6 -3.13849 0.00983 0.08632 0.00448 0.10170 -3.03679 D7 -1.32866 -0.03411 -0.23411 -0.30510 -0.54505 -1.87371 D8 0.91432 -0.01106 -0.06916 -0.14455 -0.20873 0.70559 D9 1.11391 0.03088 0.19703 0.10809 0.30916 1.42307 D10 -1.09959 0.01082 0.06338 0.03141 0.09810 -1.00149 D11 -1.08932 0.01191 0.07765 0.08514 0.16512 -0.92420 D12 2.98036 -0.00815 -0.05600 0.00846 -0.04595 2.93442 D13 -1.02060 -0.00924 -0.07452 -0.06928 -0.13120 -1.15180 D14 1.07794 -0.01329 -0.09275 -0.08565 -0.17241 0.90553 D15 -3.13846 -0.00946 -0.07468 -0.05937 -0.12293 3.02179 D16 1.18087 0.00886 0.04314 0.05117 0.10098 1.28185 D17 -3.00377 0.00481 0.02492 0.03480 0.05977 -2.94400 D18 -0.93699 0.00864 0.04299 0.06107 0.10924 -0.82775 D19 0.90441 -0.01296 -0.07866 -0.06713 -0.13782 0.76659 D20 3.06051 -0.00546 -0.02901 -0.02484 -0.05013 3.01038 D21 -1.17101 -0.00522 -0.02961 -0.04517 -0.06959 -1.24060 D22 -1.18522 -0.00736 -0.04884 -0.06479 -0.10756 -1.29278 D23 0.97089 0.00014 0.00080 -0.02250 -0.01987 0.95102 D24 3.02255 0.00038 0.00020 -0.04283 -0.03933 2.98322 D25 3.03251 -0.00850 -0.06516 -0.04982 -0.11061 2.92190 D26 -1.09456 -0.00100 -0.01551 -0.00753 -0.02292 -1.11749 D27 0.95710 -0.00077 -0.01611 -0.02786 -0.04238 0.91472 D28 -0.89341 0.01025 0.09118 0.15569 0.25568 -0.63774 D29 -3.11229 -0.00961 -0.04205 -0.06265 -0.10380 3.06709 D30 -3.03648 0.00798 0.05864 0.12047 0.18630 -2.85018 D31 1.02782 -0.01188 -0.07459 -0.09787 -0.17318 0.85465 D32 1.20656 0.00962 0.07457 0.13356 0.21460 1.42116 D33 -1.01231 -0.01024 -0.05866 -0.08478 -0.14488 -1.15720 Item Value Threshold Converged? Maximum Force 0.045682 0.000450 NO RMS Force 0.012700 0.000300 NO Maximum Displacement 0.814500 0.001800 NO RMS Displacement 0.140032 0.001200 NO Predicted change in Energy=-8.274323D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.790086 -1.077329 2.537440 2 6 0 4.244028 -0.942896 2.739895 3 6 0 4.685964 0.326531 2.537652 4 6 0 4.419230 1.109927 3.797032 5 6 0 2.857127 1.108832 3.804296 6 6 0 2.232367 -0.242334 3.466356 7 1 0 4.644596 -1.424279 3.651132 8 1 0 2.339182 -1.229487 1.557308 9 1 0 4.826440 0.590817 4.691454 10 1 0 4.834281 2.134586 3.823266 11 1 0 2.485413 1.538732 4.754419 12 1 0 2.496953 1.773791 2.989331 13 1 0 1.139041 -0.285669 3.536733 14 1 0 4.504886 0.813960 1.571718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474112 0.000000 3 C 2.359062 1.359284 0.000000 4 C 3.004126 2.315669 1.506949 0.000000 5 C 2.527591 2.695558 2.358182 1.562121 0.000000 6 C 1.367900 2.250625 2.684443 2.592359 1.526492 7 H 2.190865 1.105684 2.075303 2.548388 3.104056 8 H 1.089553 2.260328 2.981551 3.849133 3.284046 9 H 3.401356 2.549522 2.174498 1.111434 2.221168 10 H 4.018516 3.315567 2.223480 1.105839 2.227480 11 H 3.442614 3.648221 3.350509 2.200025 1.107122 12 H 2.901554 3.239581 2.662770 2.188206 1.111784 13 H 2.085968 3.272284 3.735453 3.574225 2.228910 14 H 2.729493 2.125847 1.096998 2.246543 2.790424 6 7 8 9 10 6 C 0.000000 7 H 2.692580 0.000000 8 H 2.151824 3.120413 0.000000 9 H 2.987343 2.275072 4.395774 0.000000 10 H 3.542187 3.568071 4.762044 1.771168 0.000000 11 H 2.212540 3.828675 4.231541 2.526443 2.596010 12 H 2.088617 3.908709 3.330955 3.118199 2.507732 13 H 1.096446 3.687606 2.499851 3.962136 4.426571 14 H 3.141616 3.058299 2.977609 3.144192 2.630973 11 12 13 14 11 H 0.000000 12 H 1.780709 0.000000 13 H 2.573697 2.526846 0.000000 14 H 3.838379 2.638693 4.049615 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.535677 -0.161552 0.059759 2 6 0 0.564939 -1.203184 -0.321918 3 6 0 -0.577825 -1.148542 0.412084 4 6 0 -1.457091 -0.082454 -0.188949 5 6 0 -0.599928 1.189645 0.106442 6 6 0 0.889373 1.019538 -0.182047 7 1 0 0.402193 -1.327486 -1.408473 8 1 0 2.232906 -0.275726 0.889193 9 1 0 -1.588985 -0.234246 -1.282041 10 1 0 -2.475998 -0.004439 0.233687 11 1 0 -1.046618 2.068945 -0.396567 12 1 0 -0.632189 1.394821 1.198653 13 1 0 1.499587 1.921122 -0.051742 14 1 0 -0.521765 -1.223693 1.505069 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6760484 4.7675340 2.9768515 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 134.7600610709 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-19-cyclohexadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999738 0.003002 -0.019236 0.012067 Ang= 2.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.169642050988 A.U. after 15 cycles NFock= 14 Conv=0.44D-08 -V/T= 1.0087 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 0.016962664 0.025662931 -0.013991651 2 6 0.006616590 -0.010726895 0.023216086 3 6 -0.018689135 0.014708604 -0.016076619 4 6 0.018208253 0.004969496 0.001377305 5 6 0.001292310 -0.012729121 0.020548759 6 6 -0.025371852 0.013765962 -0.033061853 7 1 -0.002397784 -0.010980480 -0.007953619 8 1 -0.003792063 -0.027961974 0.012890135 9 1 -0.002027357 0.003098157 0.000198357 10 1 -0.001986442 -0.002831293 -0.002614490 11 1 0.001241904 -0.003310503 -0.001285898 12 1 -0.001074800 0.002192308 0.001211582 13 1 0.002573959 0.001822308 0.009914660 14 1 0.008443753 0.002320500 0.005627246 ------------------------------------------------------------------- Cartesian Forces: Max 0.033061853 RMS 0.012870340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017833426 RMS 0.005432443 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -7.32D-02 DEPred=-8.27D-02 R= 8.84D-01 TightC=F SS= 1.41D+00 RLast= 1.16D+00 DXNew= 8.4853D-01 3.4888D+00 Trust test= 8.84D-01 RLast= 1.16D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00718 0.00765 0.00871 0.01221 0.01849 Eigenvalues --- 0.02281 0.03396 0.04642 0.05425 0.05821 Eigenvalues --- 0.06568 0.07168 0.07768 0.09593 0.09930 Eigenvalues --- 0.10548 0.12522 0.13167 0.13998 0.15789 Eigenvalues --- 0.17644 0.22091 0.27507 0.29493 0.29661 Eigenvalues --- 0.30493 0.30845 0.31332 0.31378 0.31386 Eigenvalues --- 0.31390 0.31445 0.31454 0.31469 0.31545 Eigenvalues --- 0.41811 RFO step: Lambda=-2.46535588D-02 EMin= 7.18037733D-03 Quartic linear search produced a step of 0.53064. Iteration 1 RMS(Cart)= 0.07261770 RMS(Int)= 0.05570689 Iteration 2 RMS(Cart)= 0.03873200 RMS(Int)= 0.01177137 Iteration 3 RMS(Cart)= 0.00474951 RMS(Int)= 0.01016887 Iteration 4 RMS(Cart)= 0.00006947 RMS(Int)= 0.01016843 Iteration 5 RMS(Cart)= 0.00000090 RMS(Int)= 0.01016843 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78567 0.00239 -0.00574 0.00538 0.00505 2.79072 R2 2.58496 0.00550 -0.07040 0.08779 0.02317 2.60813 R3 2.05896 -0.00612 -0.01853 -0.00814 -0.02667 2.03229 R4 2.56868 0.01694 -0.07840 0.13449 0.04998 2.61866 R5 2.08944 -0.00264 -0.00530 -0.00681 -0.01212 2.07732 R6 2.84772 0.00131 0.00732 -0.00996 -0.00452 2.84320 R7 2.07303 -0.00532 -0.01358 -0.00947 -0.02305 2.04998 R8 2.95198 0.00646 0.03163 0.00195 0.02786 2.97984 R9 2.10031 -0.00203 -0.00682 -0.00189 -0.00872 2.09159 R10 2.08973 -0.00343 -0.01069 -0.00381 -0.01450 2.07523 R11 2.88465 -0.00136 0.01536 -0.01511 0.00311 2.88776 R12 2.09216 -0.00281 -0.00950 -0.00245 -0.01196 2.08020 R13 2.10097 0.00077 -0.00512 0.00761 0.00249 2.10346 R14 2.07198 -0.00200 -0.01180 0.00203 -0.00977 2.06221 A1 1.82679 -0.00068 -0.04131 0.06699 0.00700 1.83379 A2 2.14655 0.00413 0.08402 0.01622 0.06665 2.21319 A3 2.12633 0.00459 0.08229 0.03003 0.07716 2.20349 A4 1.96645 -0.00391 0.00036 -0.02205 -0.02643 1.94001 A5 2.01618 0.00008 0.03040 -0.03128 -0.00156 2.01462 A6 1.99481 0.00688 0.03720 0.04261 0.07760 2.07241 A7 1.87927 -0.00386 -0.02529 0.00623 -0.02800 1.85126 A8 2.08553 0.00619 0.07093 0.02254 0.08619 2.17171 A9 2.06651 0.00160 0.04942 -0.02552 0.01943 2.08595 A10 1.75231 -0.00157 -0.06438 0.04417 -0.03115 1.72117 A11 1.94430 0.00096 0.01507 -0.00826 0.01246 1.95677 A12 2.02093 0.00081 0.03919 -0.02366 0.01485 2.03578 A13 1.94154 -0.00174 0.00617 -0.01494 -0.01060 1.93094 A14 1.95612 0.00126 0.01349 -0.01067 0.01235 1.96847 A15 1.85061 0.00014 -0.00887 0.01220 0.00055 1.85115 A16 1.99201 0.00366 0.02023 0.02345 0.03664 2.02865 A17 1.91714 0.00002 0.00217 0.00164 0.00710 1.92424 A18 1.89666 -0.00179 -0.00908 -0.01275 -0.02286 1.87380 A19 1.97826 -0.00098 0.02236 -0.02245 -0.00248 1.97578 A20 1.80754 -0.00164 -0.03417 0.00891 -0.01955 1.78799 A21 1.86300 0.00035 -0.00523 0.00006 -0.00578 1.85722 A22 2.12208 0.00189 0.06829 -0.00607 0.03865 2.16072 A23 2.01089 0.00688 0.04567 0.07134 0.08333 2.09422 A24 2.01406 -0.00272 0.02232 0.01079 -0.00517 2.00888 D1 -1.06301 -0.00163 -0.02146 0.08732 0.06450 -0.99851 D2 1.27406 0.00474 0.05938 0.09607 0.15370 1.42776 D3 1.46892 0.01146 0.14363 0.26578 0.41379 1.88271 D4 -2.47719 0.01783 0.22448 0.27453 0.50299 -1.97420 D5 0.66709 -0.00472 -0.12450 -0.09263 -0.21680 0.45030 D6 -3.03679 0.00590 0.05397 0.05541 0.12482 -2.91197 D7 -1.87371 -0.01745 -0.28923 -0.26217 -0.55912 -2.43283 D8 0.70559 -0.00683 -0.11076 -0.11413 -0.21750 0.48808 D9 1.42307 0.00748 0.16406 -0.06537 0.10264 1.52571 D10 -1.00149 0.00260 0.05206 -0.05737 -0.00336 -1.00485 D11 -0.92420 0.00435 0.08762 -0.03916 0.05002 -0.87419 D12 2.93442 -0.00052 -0.02438 -0.03116 -0.05597 2.87844 D13 -1.15180 -0.00144 -0.06962 0.01068 -0.05006 -1.20186 D14 0.90553 -0.00390 -0.09149 0.01392 -0.07397 0.83157 D15 3.02179 -0.00233 -0.06523 0.00587 -0.05137 2.97042 D16 1.28185 0.00559 0.05358 0.02556 0.08295 1.36480 D17 -2.94400 0.00314 0.03171 0.02879 0.05904 -2.88497 D18 -0.82775 0.00471 0.05797 0.02074 0.08164 -0.74611 D19 0.76659 -0.00304 -0.07313 -0.02823 -0.09586 0.67072 D20 3.01038 -0.00137 -0.02660 -0.03833 -0.06130 2.94909 D21 -1.24060 -0.00196 -0.03693 -0.04462 -0.07727 -1.31787 D22 -1.29278 -0.00258 -0.05707 -0.03629 -0.08970 -1.38248 D23 0.95102 -0.00091 -0.01054 -0.04639 -0.05513 0.89589 D24 2.98322 -0.00150 -0.02087 -0.05268 -0.07111 2.91211 D25 2.92190 -0.00242 -0.05870 -0.03462 -0.09135 2.83055 D26 -1.11749 -0.00075 -0.01216 -0.04472 -0.05679 -1.17427 D27 0.91472 -0.00134 -0.02249 -0.05101 -0.07276 0.84195 D28 -0.63774 0.00977 0.13567 0.11984 0.25782 -0.37992 D29 3.06709 -0.00373 -0.05508 -0.04649 -0.09451 2.97258 D30 -2.85018 0.00742 0.09886 0.11685 0.21652 -2.63366 D31 0.85465 -0.00609 -0.09189 -0.04948 -0.13580 0.71885 D32 1.42116 0.00843 0.11387 0.12207 0.23580 1.65696 D33 -1.15720 -0.00507 -0.07688 -0.04426 -0.11652 -1.27372 Item Value Threshold Converged? Maximum Force 0.017833 0.000450 NO RMS Force 0.005432 0.000300 NO Maximum Displacement 0.676904 0.001800 NO RMS Displacement 0.107857 0.001200 NO Predicted change in Energy=-3.407298D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.794533 -1.074456 2.492660 2 6 0 4.241460 -0.919475 2.744202 3 6 0 4.653128 0.382777 2.509837 4 6 0 4.440504 1.125511 3.800895 5 6 0 2.863745 1.121820 3.818629 6 6 0 2.185631 -0.154301 3.321756 7 1 0 4.625204 -1.443653 3.630980 8 1 0 2.335512 -1.587689 1.666546 9 1 0 4.841665 0.571656 4.671165 10 1 0 4.864152 2.136781 3.862745 11 1 0 2.492953 1.456252 4.799658 12 1 0 2.521486 1.879208 3.078210 13 1 0 1.109183 -0.203733 3.494077 14 1 0 4.530440 0.904485 1.566672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476783 0.000000 3 C 2.361821 1.385734 0.000000 4 C 3.043115 2.310451 1.504558 0.000000 5 C 2.566439 2.686890 2.336881 1.576864 0.000000 6 C 1.380162 2.268368 2.652585 2.636655 1.528138 7 H 2.187106 1.099271 2.143266 2.581393 3.117628 8 H 1.075440 2.289211 3.156773 4.043252 3.500275 9 H 3.412670 2.509363 2.177742 1.106822 2.222987 10 H 4.058632 3.313545 2.225179 1.098167 2.243596 11 H 3.437684 3.595310 3.325956 2.213566 1.100795 12 H 3.023500 3.301893 2.665756 2.184712 1.113103 13 H 2.145087 3.299357 3.724550 3.599824 2.222816 14 H 2.790525 2.190186 1.084800 2.246929 2.810056 6 7 8 9 10 6 C 0.000000 7 H 2.776610 0.000000 8 H 2.194717 3.020337 0.000000 9 H 3.066340 2.278226 4.468927 0.000000 10 H 3.565978 3.595875 5.008890 1.761722 0.000000 11 H 2.207379 3.784409 4.371127 2.513060 2.638846 12 H 2.075397 3.971472 3.747900 3.103294 2.483933 13 H 1.091274 3.730757 2.599824 3.989761 4.440013 14 H 3.114398 3.127954 3.322440 3.137756 2.627140 11 12 13 14 11 H 0.000000 12 H 1.772876 0.000000 13 H 2.524859 2.550724 0.000000 14 H 3.861087 2.696428 4.080201 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.557580 -0.149940 0.049672 2 6 0 0.577041 -1.187168 -0.329258 3 6 0 -0.554670 -1.120456 0.467634 4 6 0 -1.475377 -0.134265 -0.198263 5 6 0 -0.638533 1.178093 0.054533 6 6 0 0.878855 1.045921 -0.069044 7 1 0 0.453987 -1.348180 -1.409689 8 1 0 2.492960 -0.302528 0.557957 9 1 0 -1.579047 -0.327859 -1.283081 10 1 0 -2.497550 -0.069789 0.197938 11 1 0 -1.050618 2.012056 -0.534060 12 1 0 -0.768872 1.454089 1.124971 13 1 0 1.428306 1.988678 -0.055207 14 1 0 -0.548537 -1.199575 1.549528 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7191119 4.6411662 2.9338260 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 134.2705412069 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-19-cyclohexadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999929 0.005918 0.000618 -0.010346 Ang= 1.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.139993731353 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 1.0072 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 0.001911772 0.030268062 0.007287656 2 6 0.003943276 0.015402883 0.001201342 3 6 -0.012900452 -0.015658453 0.004821097 4 6 0.005754546 -0.000353904 -0.001973461 5 6 -0.001842707 -0.005955527 0.003381548 6 6 -0.000711860 -0.009329350 -0.022549379 7 1 -0.000370051 -0.004467152 -0.008381803 8 1 -0.000283982 -0.012235956 0.011110557 9 1 -0.000677700 0.001959036 0.001477415 10 1 -0.002182107 0.000213355 -0.002779753 11 1 0.001000709 -0.003456043 0.000788598 12 1 -0.000112668 0.003968489 0.001825235 13 1 0.003053354 0.001622469 0.000391301 14 1 0.003417871 -0.001977909 0.003399648 ------------------------------------------------------------------- Cartesian Forces: Max 0.030268062 RMS 0.008164952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019736189 RMS 0.004033441 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.96D-02 DEPred=-3.41D-02 R= 8.70D-01 TightC=F SS= 1.41D+00 RLast= 1.11D+00 DXNew= 1.4270D+00 3.3192D+00 Trust test= 8.70D-01 RLast= 1.11D+00 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00580 0.00660 0.00814 0.01034 0.01357 Eigenvalues --- 0.02069 0.03186 0.04715 0.04984 0.05760 Eigenvalues --- 0.06463 0.07052 0.07667 0.09930 0.10818 Eigenvalues --- 0.12080 0.12900 0.14368 0.15344 0.16012 Eigenvalues --- 0.17977 0.21866 0.27620 0.29517 0.29717 Eigenvalues --- 0.30348 0.30856 0.31336 0.31386 0.31386 Eigenvalues --- 0.31388 0.31441 0.31447 0.31469 0.31504 Eigenvalues --- 0.47637 RFO step: Lambda=-1.46417896D-02 EMin= 5.80132314D-03 Quartic linear search produced a step of 0.66564. Iteration 1 RMS(Cart)= 0.06636069 RMS(Int)= 0.06329406 Iteration 2 RMS(Cart)= 0.03463340 RMS(Int)= 0.01635631 Iteration 3 RMS(Cart)= 0.00995827 RMS(Int)= 0.00812557 Iteration 4 RMS(Cart)= 0.00024067 RMS(Int)= 0.00811988 Iteration 5 RMS(Cart)= 0.00000217 RMS(Int)= 0.00811988 Iteration 6 RMS(Cart)= 0.00000003 RMS(Int)= 0.00811988 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79072 -0.00487 0.00336 -0.00720 0.00051 2.79123 R2 2.60813 -0.01974 0.01542 -0.09283 -0.07316 2.53497 R3 2.03229 -0.00257 -0.01775 -0.00444 -0.02220 2.01009 R4 2.61866 -0.01727 0.03327 -0.08826 -0.05681 2.56185 R5 2.07732 -0.00476 -0.00807 -0.01596 -0.02403 2.05329 R6 2.84320 -0.00221 -0.00301 0.00452 -0.00029 2.84291 R7 2.04998 -0.00429 -0.01534 -0.01282 -0.02817 2.02181 R8 2.97984 0.00104 0.01855 -0.00482 0.00901 2.98885 R9 2.09159 -0.00006 -0.00580 0.00154 -0.00426 2.08733 R10 2.07523 -0.00080 -0.00965 -0.00089 -0.01054 2.06470 R11 2.88776 -0.00298 0.00207 -0.01374 -0.01134 2.87642 R12 2.08020 -0.00068 -0.00796 -0.00077 -0.00873 2.07147 R13 2.10346 0.00152 0.00166 0.00648 0.00814 2.11160 R14 2.06221 -0.00302 -0.00651 -0.00978 -0.01629 2.04592 A1 1.83379 0.00576 0.00466 0.05669 0.04124 1.87503 A2 2.21319 -0.00303 0.04436 -0.02454 -0.01684 2.19635 A3 2.20349 -0.00123 0.05136 -0.00811 0.00635 2.20984 A4 1.94001 -0.00096 -0.01759 0.01844 0.00366 1.94368 A5 2.01462 -0.00110 -0.00104 -0.00444 -0.00935 2.00527 A6 2.07241 0.00298 0.05165 0.01981 0.06890 2.14131 A7 1.85126 0.00084 -0.01864 0.03981 0.01918 1.87045 A8 2.17171 0.00062 0.05737 -0.02626 0.02849 2.20020 A9 2.08595 -0.00080 0.01294 -0.02347 -0.01279 2.07316 A10 1.72117 -0.00226 -0.02073 0.00870 -0.01919 1.70198 A11 1.95677 0.00016 0.00830 0.01541 0.02676 1.98352 A12 2.03578 0.00199 0.00988 -0.00362 0.00648 2.04225 A13 1.93094 0.00054 -0.00706 0.00038 -0.00622 1.92472 A14 1.96847 -0.00081 0.00822 -0.02786 -0.01561 1.95286 A15 1.85115 0.00025 0.00036 0.00632 0.00515 1.85630 A16 2.02865 -0.00151 0.02439 -0.01201 0.00867 2.03732 A17 1.92424 0.00020 0.00472 -0.01077 -0.00396 1.92027 A18 1.87380 -0.00032 -0.01522 0.00105 -0.01475 1.85905 A19 1.97578 0.00070 -0.00165 -0.01640 -0.01847 1.95731 A20 1.78799 0.00119 -0.01302 0.04140 0.03087 1.81885 A21 1.85722 -0.00015 -0.00385 0.00359 -0.00070 1.85651 A22 2.16072 -0.00101 0.02573 0.00370 0.01884 2.17956 A23 2.09422 0.00215 0.05547 0.00648 0.04107 2.13529 A24 2.00888 -0.00051 -0.00344 -0.01606 -0.04065 1.96823 D1 -0.99851 0.00019 0.04293 0.07847 0.12248 -0.87603 D2 1.42776 0.00255 0.10231 0.12643 0.22989 1.65766 D3 1.88271 0.00610 0.27544 0.17307 0.44667 2.32938 D4 -1.97420 0.00846 0.33481 0.22103 0.55408 -1.42013 D5 0.45030 -0.00267 -0.14431 -0.04589 -0.19230 0.25799 D6 -2.91197 0.00077 0.08308 -0.08092 0.01186 -2.90011 D7 -2.43283 -0.00817 -0.37217 -0.13648 -0.51521 -2.94805 D8 0.48808 -0.00474 -0.14478 -0.17151 -0.31105 0.17704 D9 1.52571 -0.00085 0.06832 -0.09372 -0.02054 1.50517 D10 -1.00485 -0.00158 -0.00223 -0.07385 -0.07373 -1.07858 D11 -0.87419 -0.00136 0.03329 -0.13241 -0.09911 -0.97329 D12 2.87844 -0.00209 -0.03726 -0.11254 -0.15230 2.72614 D13 -1.20186 -0.00101 -0.03332 0.01454 -0.01526 -1.21712 D14 0.83157 -0.00152 -0.04924 0.02531 -0.02295 0.80861 D15 2.97042 0.00055 -0.03419 0.04428 0.01347 2.98389 D16 1.36480 0.00024 0.05521 -0.00690 0.04961 1.41440 D17 -2.88497 -0.00028 0.03930 0.00388 0.04191 -2.84305 D18 -0.74611 0.00180 0.05434 0.02284 0.07833 -0.66778 D19 0.67072 -0.00238 -0.06381 -0.00864 -0.07042 0.60030 D20 2.94909 -0.00254 -0.04080 -0.05349 -0.09289 2.85620 D21 -1.31787 -0.00279 -0.05144 -0.05428 -0.10383 -1.42170 D22 -1.38248 -0.00162 -0.05971 -0.03059 -0.08875 -1.47123 D23 0.89589 -0.00178 -0.03670 -0.07543 -0.11122 0.78467 D24 2.91211 -0.00203 -0.04733 -0.07622 -0.12216 2.78996 D25 2.83055 -0.00178 -0.06081 -0.02054 -0.08099 2.74956 D26 -1.17427 -0.00194 -0.03780 -0.06538 -0.10346 -1.27773 D27 0.84195 -0.00219 -0.04843 -0.06617 -0.11440 0.72756 D28 -0.37992 0.00225 0.17161 0.00857 0.17817 -0.20175 D29 2.97258 -0.00135 -0.06291 0.03959 -0.01762 2.95497 D30 -2.63366 0.00270 0.14413 0.05196 0.19381 -2.43985 D31 0.71885 -0.00090 -0.09039 0.08298 -0.00198 0.71687 D32 1.65696 0.00189 0.15696 0.03133 0.18546 1.84242 D33 -1.27372 -0.00170 -0.07756 0.06236 -0.01032 -1.28404 Item Value Threshold Converged? Maximum Force 0.019736 0.000450 NO RMS Force 0.004033 0.000300 NO Maximum Displacement 0.478719 0.001800 NO RMS Displacement 0.102414 0.001200 NO Predicted change in Energy=-1.339892D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.792732 -1.042171 2.489220 2 6 0 4.245156 -0.885314 2.707276 3 6 0 4.638536 0.396943 2.510014 4 6 0 4.439723 1.127440 3.810044 5 6 0 2.858093 1.128186 3.807160 6 6 0 2.173985 -0.090421 3.203926 7 1 0 4.660273 -1.512431 3.491500 8 1 0 2.327838 -1.811043 1.919874 9 1 0 4.820681 0.578390 4.689525 10 1 0 4.847434 2.138806 3.878353 11 1 0 2.481035 1.359521 4.810109 12 1 0 2.542031 1.974093 3.149016 13 1 0 1.109028 -0.111918 3.397699 14 1 0 4.563050 0.945101 1.594317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477054 0.000000 3 C 2.340614 1.355671 0.000000 4 C 3.027271 2.303288 1.504404 0.000000 5 C 2.540017 2.681021 2.321052 1.581633 0.000000 6 C 1.341447 2.273382 2.606348 2.642751 1.522136 7 H 2.171041 1.086557 2.146974 2.668152 3.212531 8 H 1.063695 2.270041 3.250046 4.082584 3.533000 9 H 3.402960 2.530409 2.194622 1.104569 2.220945 10 H 4.033622 3.298403 2.224876 1.092591 2.232465 11 H 3.354371 3.545887 3.297242 2.211436 1.096173 12 H 3.097746 3.357377 2.700196 2.180599 1.117411 13 H 2.127337 3.303048 3.674827 3.577648 2.182829 14 H 2.807868 2.165676 1.069895 2.226635 2.799477 6 7 8 9 10 6 C 0.000000 7 H 2.878617 0.000000 8 H 2.152441 2.828327 0.000000 9 H 3.107943 2.415063 4.426582 0.000000 10 H 3.545650 3.676441 5.077924 1.758867 0.000000 11 H 2.185506 3.838739 4.292949 2.469545 2.659944 12 H 2.097783 4.093909 3.985465 3.084380 2.423622 13 H 1.082656 3.818583 2.560565 3.990201 4.390041 14 H 3.061172 3.106158 3.563494 3.127484 2.592802 11 12 13 14 11 H 0.000000 12 H 1.772188 0.000000 13 H 2.458137 2.542987 0.000000 14 H 3.853291 2.749624 4.037293 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.541884 -0.117214 0.041265 2 6 0 0.582326 -1.193720 -0.278220 3 6 0 -0.535690 -1.100659 0.482846 4 6 0 -1.473855 -0.157467 -0.219626 5 6 0 -0.647496 1.170299 0.016442 6 6 0 0.869295 1.043008 0.009813 7 1 0 0.557688 -1.489069 -1.323575 8 1 0 2.586024 -0.241069 0.202131 9 1 0 -1.575868 -0.357715 -1.301091 10 1 0 -2.489315 -0.081118 0.176313 11 1 0 -0.999130 1.956757 -0.661371 12 1 0 -0.889342 1.515201 1.051411 13 1 0 1.370272 2.002607 -0.008478 14 1 0 -0.579111 -1.171071 1.549539 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7832185 4.6860052 2.9457492 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 134.6500142766 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-19-cyclohexadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999932 0.009191 0.004119 -0.005918 Ang= 1.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.127994134004 A.U. after 15 cycles NFock= 14 Conv=0.26D-08 -V/T= 1.0065 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 0.014183576 -0.004903807 -0.008044881 2 6 -0.006326260 -0.018322337 -0.001591956 3 6 0.005423574 0.012648358 0.008597047 4 6 0.002443286 -0.001619489 -0.000966041 5 6 -0.001158334 0.006423795 -0.004170291 6 6 -0.009800606 0.011724391 0.010636976 7 1 0.001097563 -0.002337397 -0.001064801 8 1 -0.001142731 -0.007481867 -0.000990683 9 1 0.000305609 0.000535054 0.000444307 10 1 0.000221809 0.002257832 -0.002608382 11 1 -0.000130883 -0.002332121 0.002847514 12 1 0.000233622 0.001350777 0.003188778 13 1 -0.003984090 0.000085387 -0.002110488 14 1 -0.001366136 0.001971424 -0.004167099 ------------------------------------------------------------------- Cartesian Forces: Max 0.018322337 RMS 0.005966876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021291532 RMS 0.003742724 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.20D-02 DEPred=-1.34D-02 R= 8.96D-01 TightC=F SS= 1.41D+00 RLast= 1.12D+00 DXNew= 2.4000D+00 3.3460D+00 Trust test= 8.96D-01 RLast= 1.12D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00558 0.00597 0.00781 0.00854 0.01006 Eigenvalues --- 0.01699 0.03193 0.04710 0.04910 0.05753 Eigenvalues --- 0.06485 0.07018 0.07544 0.10006 0.11265 Eigenvalues --- 0.12548 0.13314 0.15552 0.15943 0.16092 Eigenvalues --- 0.18188 0.21820 0.28792 0.29530 0.29888 Eigenvalues --- 0.30664 0.31106 0.31352 0.31370 0.31388 Eigenvalues --- 0.31427 0.31447 0.31467 0.31477 0.31901 Eigenvalues --- 0.55664 RFO step: Lambda=-5.46778391D-03 EMin= 5.58339015D-03 Quartic linear search produced a step of 0.08259. Iteration 1 RMS(Cart)= 0.04923058 RMS(Int)= 0.00211569 Iteration 2 RMS(Cart)= 0.00189775 RMS(Int)= 0.00087307 Iteration 3 RMS(Cart)= 0.00000424 RMS(Int)= 0.00087305 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00087305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79123 -0.00282 0.00004 -0.01802 -0.01754 2.77369 R2 2.53497 0.02129 -0.00604 0.06055 0.05502 2.58999 R3 2.01009 0.00644 -0.00183 0.02462 0.02278 2.03287 R4 2.56185 0.01643 -0.00469 0.03665 0.03225 2.59410 R5 2.05329 0.00100 -0.00198 0.00151 -0.00047 2.05282 R6 2.84291 -0.00045 -0.00002 -0.00990 -0.01049 2.83242 R7 2.02181 0.00467 -0.00233 0.01673 0.01440 2.03621 R8 2.98885 0.00422 0.00074 0.00549 0.00571 2.99456 R9 2.08733 0.00019 -0.00035 0.00291 0.00256 2.08989 R10 2.06470 0.00201 -0.00087 0.00970 0.00883 2.07353 R11 2.87642 0.00519 -0.00094 0.01389 0.01292 2.88934 R12 2.07147 0.00216 -0.00072 0.00960 0.00888 2.08035 R13 2.11160 -0.00092 0.00067 -0.00178 -0.00111 2.11049 R14 2.04592 0.00354 -0.00135 0.01140 0.01006 2.05598 A1 1.87503 0.00160 0.00341 0.02927 0.03066 1.90569 A2 2.19635 -0.00297 -0.00139 -0.03100 -0.03615 2.16020 A3 2.20984 0.00132 0.00052 -0.00362 -0.00751 2.20233 A4 1.94368 -0.00261 0.00030 -0.01453 -0.01448 1.92919 A5 2.00527 0.00116 -0.00077 0.01598 0.01506 2.02034 A6 2.14131 0.00059 0.00569 0.00780 0.01368 2.15499 A7 1.87045 0.00388 0.00158 0.03711 0.03890 1.90935 A8 2.20020 -0.00209 0.00235 -0.03808 -0.03610 2.16410 A9 2.07316 -0.00173 -0.00106 -0.01717 -0.01838 2.05478 A10 1.70198 0.00206 -0.00158 0.02232 0.02018 1.72216 A11 1.98352 -0.00101 0.00221 -0.00388 -0.00174 1.98178 A12 2.04225 -0.00081 0.00054 -0.02052 -0.01976 2.02250 A13 1.92472 0.00030 -0.00051 0.00373 0.00307 1.92778 A14 1.95286 -0.00144 -0.00129 -0.01010 -0.01086 1.94200 A15 1.85630 0.00089 0.00042 0.00907 0.00936 1.86566 A16 2.03732 -0.00038 0.00072 -0.00593 -0.00611 2.03121 A17 1.92027 0.00056 -0.00033 -0.00953 -0.01040 1.90987 A18 1.85905 -0.00093 -0.00122 0.00646 0.00566 1.86471 A19 1.95731 -0.00053 -0.00153 -0.01833 -0.01979 1.93752 A20 1.81885 0.00140 0.00255 0.03166 0.03431 1.85316 A21 1.85651 -0.00010 -0.00006 0.00056 0.00062 1.85713 A22 2.17956 -0.00221 0.00156 -0.00817 -0.00632 2.17325 A23 2.13529 -0.00022 0.00339 -0.01408 -0.01155 2.12374 A24 1.96823 0.00241 -0.00336 0.02215 0.01795 1.98618 D1 -0.87603 0.00291 0.01012 0.04128 0.05169 -0.82434 D2 1.65766 0.00193 0.01899 0.05651 0.07629 1.73395 D3 2.32938 0.00369 0.03689 0.12789 0.16303 2.49241 D4 -1.42013 0.00270 0.04576 0.14312 0.18764 -1.23249 D5 0.25799 0.00178 -0.01588 -0.02459 -0.04125 0.21674 D6 -2.90011 0.00076 0.00098 -0.03228 -0.03155 -2.93166 D7 -2.94805 0.00080 -0.04255 -0.11333 -0.15725 -3.10530 D8 0.17704 -0.00022 -0.02569 -0.12103 -0.14756 0.02948 D9 1.50517 -0.00095 -0.00170 -0.03711 -0.03813 1.46704 D10 -1.07858 -0.00086 -0.00609 -0.00307 -0.00868 -1.08726 D11 -0.97329 0.00004 -0.00818 -0.05609 -0.06438 -1.03767 D12 2.72614 0.00013 -0.01258 -0.02205 -0.03492 2.69121 D13 -1.21712 -0.00073 -0.00126 0.01261 0.01190 -1.20522 D14 0.80861 0.00038 -0.00190 0.02782 0.02606 0.83467 D15 2.98389 0.00001 0.00111 0.01905 0.02053 3.00442 D16 1.41440 -0.00113 0.00410 -0.02815 -0.02373 1.39067 D17 -2.84305 -0.00002 0.00346 -0.01294 -0.00957 -2.85262 D18 -0.66778 -0.00040 0.00647 -0.02171 -0.01510 -0.68288 D19 0.60030 -0.00048 -0.00582 -0.03710 -0.04297 0.55733 D20 2.85620 -0.00103 -0.00767 -0.07749 -0.08540 2.77079 D21 -1.42170 -0.00137 -0.00857 -0.07807 -0.08681 -1.50851 D22 -1.47123 -0.00047 -0.00733 -0.04508 -0.05228 -1.52351 D23 0.78467 -0.00102 -0.00918 -0.08546 -0.09472 0.68995 D24 2.78996 -0.00135 -0.01009 -0.08604 -0.09613 2.69383 D25 2.74956 -0.00086 -0.00669 -0.05244 -0.05906 2.69050 D26 -1.27773 -0.00141 -0.00854 -0.09283 -0.10150 -1.37923 D27 0.72756 -0.00175 -0.00945 -0.09341 -0.10291 0.62465 D28 -0.20175 0.00092 0.01471 0.04437 0.05835 -0.14340 D29 2.95497 0.00187 -0.00145 0.05169 0.04956 3.00453 D30 -2.43985 0.00096 0.01601 0.08120 0.09679 -2.34306 D31 0.71687 0.00191 -0.00016 0.08852 0.08800 0.80487 D32 1.84242 0.00053 0.01532 0.07121 0.08632 1.92874 D33 -1.28404 0.00148 -0.00085 0.07853 0.07753 -1.20651 Item Value Threshold Converged? Maximum Force 0.021292 0.000450 NO RMS Force 0.003743 0.000300 NO Maximum Displacement 0.142631 0.001800 NO RMS Displacement 0.049325 0.001200 NO Predicted change in Energy=-3.340809D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.806805 -1.041171 2.478178 2 6 0 4.253334 -0.913843 2.691934 3 6 0 4.651139 0.389934 2.529682 4 6 0 4.434103 1.139541 3.809348 5 6 0 2.849496 1.150974 3.813775 6 6 0 2.159632 -0.056334 3.177967 7 1 0 4.681817 -1.583245 3.432453 8 1 0 2.345780 -1.883959 1.994025 9 1 0 4.819267 0.611523 4.701488 10 1 0 4.839577 2.158613 3.842153 11 1 0 2.487384 1.317346 4.839988 12 1 0 2.530693 2.040636 3.218662 13 1 0 1.081377 -0.072202 3.322222 14 1 0 4.559189 0.937370 1.606158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467771 0.000000 3 C 2.335012 1.372738 0.000000 4 C 3.029128 2.344713 1.498853 0.000000 5 C 2.567322 2.737290 2.339656 1.584654 0.000000 6 C 1.370562 2.314117 2.612859 2.646125 1.528972 7 H 2.172592 1.086308 2.170109 2.759888 3.313422 8 H 1.075751 2.250992 3.282102 4.098542 3.574359 9 H 3.424107 2.585601 2.189546 1.105925 2.226890 10 H 4.028797 3.332668 2.210501 1.097266 2.230821 11 H 3.353025 3.565238 3.298399 2.209875 1.100871 12 H 3.181522 3.460330 2.774130 2.187201 1.116823 13 H 2.151374 3.341696 3.685768 3.598108 2.205454 14 H 2.783144 2.167821 1.077515 2.215980 2.800402 6 7 8 9 10 6 C 0.000000 7 H 2.959331 0.000000 8 H 2.185540 2.759814 0.000000 9 H 3.137006 2.538967 4.435756 0.000000 10 H 3.539666 3.767525 5.096763 1.769846 0.000000 11 H 2.180994 3.900016 4.285781 2.440296 2.690021 12 H 2.129935 4.219663 4.115383 3.078751 2.394494 13 H 1.087978 3.906222 2.577845 4.042484 4.401242 14 H 3.035770 3.115107 3.606870 3.123282 2.563148 11 12 13 14 11 H 0.000000 12 H 1.775872 0.000000 13 H 2.492251 2.564240 0.000000 14 H 3.859328 2.816409 4.007404 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.545407 -0.026816 0.049946 2 6 0 0.690033 -1.178233 -0.261385 3 6 0 -0.466970 -1.131884 0.475910 4 6 0 -1.463561 -0.252115 -0.216458 5 6 0 -0.739966 1.141631 -0.004295 6 6 0 0.788430 1.115536 0.028580 7 1 0 0.733310 -1.534945 -1.286543 8 1 0 2.618609 -0.076620 0.104682 9 1 0 -1.571985 -0.471040 -1.295061 10 1 0 -2.474271 -0.244931 0.210631 11 1 0 -1.106468 1.862010 -0.751722 12 1 0 -1.066108 1.527187 0.991833 13 1 0 1.244256 2.103353 0.040215 14 1 0 -0.497578 -1.173729 1.552177 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6648370 4.6572089 2.8933754 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 134.0613299118 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-19-cyclohexadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999402 0.005809 0.003085 -0.033938 Ang= 3.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.125321690560 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 1.0064 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 -0.004935834 0.010207742 0.009640657 2 6 -0.001688466 0.000606216 0.001886070 3 6 -0.004377135 -0.000366421 0.006887563 4 6 0.003806096 -0.001901772 -0.001010729 5 6 -0.002010203 -0.000037761 -0.006024093 6 6 0.009077044 -0.007167760 -0.007425834 7 1 0.000886692 -0.000154772 -0.001579340 8 1 -0.000793886 0.000740107 -0.000531514 9 1 -0.000562185 0.001007804 -0.000356053 10 1 -0.000195068 0.000430618 -0.001324968 11 1 -0.000015068 -0.002150412 0.000728448 12 1 0.000631003 -0.001604560 0.002589505 13 1 0.001259217 -0.000042015 -0.001476977 14 1 -0.001082206 0.000432986 -0.002002735 ------------------------------------------------------------------- Cartesian Forces: Max 0.010207742 RMS 0.003701847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016228392 RMS 0.002357724 Search for a local minimum. Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.67D-03 DEPred=-3.34D-03 R= 8.00D-01 TightC=F SS= 1.41D+00 RLast= 4.92D-01 DXNew= 4.0363D+00 1.4757D+00 Trust test= 8.00D-01 RLast= 4.92D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00453 0.00638 0.00771 0.00837 0.01149 Eigenvalues --- 0.01695 0.03203 0.04614 0.04998 0.05721 Eigenvalues --- 0.06510 0.07168 0.07555 0.09955 0.11234 Eigenvalues --- 0.12503 0.13144 0.15024 0.15864 0.16115 Eigenvalues --- 0.18535 0.21732 0.28422 0.29097 0.29996 Eigenvalues --- 0.30755 0.31211 0.31301 0.31380 0.31388 Eigenvalues --- 0.31445 0.31450 0.31468 0.31531 0.33823 Eigenvalues --- 0.71350 RFO step: Lambda=-2.29619245D-03 EMin= 4.53285452D-03 Quartic linear search produced a step of -0.01095. Iteration 1 RMS(Cart)= 0.04903533 RMS(Int)= 0.00162276 Iteration 2 RMS(Cart)= 0.00197987 RMS(Int)= 0.00046848 Iteration 3 RMS(Cart)= 0.00000223 RMS(Int)= 0.00046848 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77369 -0.00243 0.00019 -0.01235 -0.01184 2.76184 R2 2.58999 -0.01623 -0.00060 -0.02202 -0.02286 2.56712 R3 2.03287 0.00000 -0.00025 0.00581 0.00556 2.03844 R4 2.59410 -0.00184 -0.00035 0.01333 0.01327 2.60737 R5 2.05282 -0.00063 0.00001 -0.00254 -0.00254 2.05029 R6 2.83242 -0.00492 0.00011 -0.01809 -0.01759 2.81484 R7 2.03621 0.00203 -0.00016 0.00935 0.00920 2.04540 R8 2.99456 -0.00070 -0.00006 0.00679 0.00647 3.00104 R9 2.08989 -0.00096 -0.00003 -0.00338 -0.00341 2.08649 R10 2.07353 0.00029 -0.00010 0.00207 0.00198 2.07551 R11 2.88934 -0.00364 -0.00014 -0.00175 -0.00236 2.88698 R12 2.08035 0.00036 -0.00010 0.00272 0.00262 2.08297 R13 2.11049 -0.00284 0.00001 -0.00921 -0.00920 2.10129 R14 2.05598 -0.00144 -0.00011 -0.00111 -0.00122 2.05476 A1 1.90569 0.00091 -0.00034 0.00787 0.00554 1.91123 A2 2.16020 0.00040 0.00040 0.00312 0.00261 2.16281 A3 2.20233 -0.00111 0.00008 0.00389 0.00310 2.20543 A4 1.92919 -0.00202 0.00016 -0.01629 -0.01668 1.91252 A5 2.02034 0.00214 -0.00016 0.02554 0.02466 2.04500 A6 2.15499 0.00033 -0.00015 0.02872 0.02793 2.18292 A7 1.90935 0.00126 -0.00043 0.01631 0.01623 1.92558 A8 2.16410 -0.00124 0.00040 -0.01513 -0.01496 2.14915 A9 2.05478 0.00024 0.00020 -0.01032 -0.01031 2.04446 A10 1.72216 -0.00423 -0.00022 -0.02342 -0.02437 1.69779 A11 1.98178 0.00096 0.00002 0.01009 0.01040 1.99218 A12 2.02250 0.00137 0.00022 -0.00319 -0.00307 2.01943 A13 1.92778 0.00142 -0.00003 0.00801 0.00813 1.93591 A14 1.94200 0.00083 0.00012 -0.00335 -0.00310 1.93890 A15 1.86566 -0.00040 -0.00010 0.01009 0.00986 1.87552 A16 2.03121 0.00068 0.00007 0.00641 0.00484 2.03605 A17 1.90987 0.00024 0.00011 -0.00310 -0.00242 1.90745 A18 1.86471 -0.00044 -0.00006 -0.00154 -0.00139 1.86333 A19 1.93752 -0.00080 0.00022 -0.01758 -0.01689 1.92063 A20 1.85316 0.00000 -0.00038 0.01448 0.01460 1.86777 A21 1.85713 0.00030 -0.00001 0.00249 0.00235 1.85948 A22 2.17325 0.00210 0.00007 0.01246 0.01091 2.18416 A23 2.12374 -0.00179 0.00013 -0.00972 -0.00906 2.11468 A24 1.98618 -0.00031 -0.00020 -0.00254 -0.00220 1.98398 D1 -0.82434 0.00091 -0.00057 0.06583 0.06530 -0.75904 D2 1.73395 0.00161 -0.00084 0.12993 0.12910 1.86305 D3 2.49241 -0.00015 -0.00178 -0.02079 -0.02247 2.46994 D4 -1.23249 0.00054 -0.00205 0.04331 0.04133 -1.19116 D5 0.21674 -0.00024 0.00045 -0.11634 -0.11569 0.10105 D6 -2.93166 -0.00054 0.00035 -0.07847 -0.07800 -3.00966 D7 -3.10530 0.00105 0.00172 -0.02718 -0.02530 -3.13060 D8 0.02948 0.00076 0.00162 0.01069 0.01240 0.04187 D9 1.46704 0.00159 0.00042 0.02112 0.02159 1.48863 D10 -1.08726 0.00093 0.00010 0.03865 0.03884 -1.04842 D11 -1.03767 0.00021 0.00070 -0.04581 -0.04526 -1.08293 D12 2.69121 -0.00045 0.00038 -0.02828 -0.02802 2.66320 D13 -1.20522 -0.00053 -0.00013 -0.01508 -0.01497 -1.22019 D14 0.83467 -0.00090 -0.00029 -0.01510 -0.01540 0.81928 D15 3.00442 0.00057 -0.00022 0.00527 0.00520 3.00962 D16 1.39067 -0.00051 0.00026 -0.03397 -0.03356 1.35710 D17 -2.85262 -0.00088 0.00010 -0.03399 -0.03400 -2.88662 D18 -0.68288 0.00059 0.00017 -0.01362 -0.01340 -0.69628 D19 0.55733 -0.00065 0.00047 -0.05893 -0.05841 0.49892 D20 2.77079 -0.00099 0.00094 -0.08073 -0.07988 2.69091 D21 -1.50851 -0.00075 0.00095 -0.08017 -0.07906 -1.58758 D22 -1.52351 -0.00011 0.00057 -0.06143 -0.06074 -1.58425 D23 0.68995 -0.00046 0.00104 -0.08323 -0.08221 0.60774 D24 2.69383 -0.00022 0.00105 -0.08267 -0.08139 2.61244 D25 2.69050 -0.00107 0.00065 -0.07706 -0.07639 2.61411 D26 -1.37923 -0.00141 0.00111 -0.09887 -0.09786 -1.47709 D27 0.62465 -0.00117 0.00113 -0.09830 -0.09704 0.52761 D28 -0.14340 0.00058 -0.00064 0.12934 0.12888 -0.01452 D29 3.00453 0.00086 -0.00054 0.09414 0.09370 3.09823 D30 -2.34306 0.00039 -0.00106 0.14400 0.14318 -2.19988 D31 0.80487 0.00068 -0.00096 0.10881 0.10799 0.91286 D32 1.92874 0.00044 -0.00095 0.14174 0.14086 2.06960 D33 -1.20651 0.00072 -0.00085 0.10655 0.10567 -1.10084 Item Value Threshold Converged? Maximum Force 0.016228 0.000450 NO RMS Force 0.002358 0.000300 NO Maximum Displacement 0.220790 0.001800 NO RMS Displacement 0.049140 0.001200 NO Predicted change in Energy=-1.387070D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.810969 -1.059072 2.516225 2 6 0 4.251890 -0.929643 2.723551 3 6 0 4.628258 0.385853 2.545921 4 6 0 4.443888 1.152006 3.809949 5 6 0 2.855829 1.148497 3.817462 6 6 0 2.169788 -0.033504 3.134706 7 1 0 4.716985 -1.623039 3.416400 8 1 0 2.347043 -1.897282 2.020485 9 1 0 4.843489 0.646741 4.706671 10 1 0 4.836834 2.177615 3.806993 11 1 0 2.496403 1.246154 4.854887 12 1 0 2.530603 2.067139 3.281957 13 1 0 1.085030 -0.009025 3.205385 14 1 0 4.482586 0.922740 1.617438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461503 0.000000 3 C 2.321902 1.379759 0.000000 4 C 3.037930 2.355926 1.489547 0.000000 5 C 2.562927 2.732086 2.310833 1.588080 0.000000 6 C 1.358463 2.303750 2.562539 2.651965 1.527722 7 H 2.182034 1.084966 2.191176 2.816086 3.362464 8 H 1.078694 2.249238 3.269974 4.110608 3.572781 9 H 3.440784 2.601488 2.187059 1.104121 2.234557 10 H 4.030677 3.342313 2.200959 1.098312 2.232391 11 H 3.298842 3.515454 3.258258 2.212115 1.102259 12 H 3.230813 3.500765 2.787227 2.185613 1.111953 13 H 2.134574 3.332973 3.625643 3.604916 2.202323 14 H 2.744030 2.169800 1.082382 2.204805 2.745434 6 7 8 9 10 6 C 0.000000 7 H 3.015657 0.000000 8 H 2.178664 2.764129 0.000000 9 H 3.175293 2.613944 4.463171 0.000000 10 H 3.529044 3.822552 5.098574 1.775680 0.000000 11 H 2.168692 3.902883 4.235249 2.426948 2.728244 12 H 2.136486 4.291359 4.164330 3.065417 2.367819 13 H 1.087334 3.980033 2.561676 4.099988 4.383989 14 H 2.926694 3.126052 3.560269 3.122465 2.548402 11 12 13 14 11 H 0.000000 12 H 1.774625 0.000000 13 H 2.507649 2.531008 0.000000 14 H 3.811902 2.809006 3.864343 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.544890 0.004284 0.018984 2 6 0 0.715566 -1.167510 -0.255082 3 6 0 -0.438852 -1.103270 0.497864 4 6 0 -1.470417 -0.290386 -0.204877 5 6 0 -0.761247 1.120923 -0.039698 6 6 0 0.763716 1.115187 0.051901 7 1 0 0.791316 -1.607784 -1.243805 8 1 0 2.620788 -0.023361 0.091501 9 1 0 -1.596919 -0.545585 -1.271626 10 1 0 -2.468360 -0.287335 0.253804 11 1 0 -1.088400 1.790125 -0.852173 12 1 0 -1.142422 1.562487 0.906963 13 1 0 1.200688 2.108453 0.120990 14 1 0 -0.438632 -1.072371 1.579804 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7493549 4.6356247 2.9107364 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 134.2248916547 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-19-cyclohexadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999903 0.010151 -0.000148 -0.009502 Ang= 1.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.124099141637 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 1.0063 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 -0.000964401 0.003960141 -0.004320908 2 6 0.004908013 0.002001154 0.001174845 3 6 -0.002799487 -0.008423367 0.003542360 4 6 0.001341988 0.000574199 -0.000506033 5 6 -0.001936418 0.001852356 -0.002086207 6 6 0.000240228 -0.001095582 0.001731834 7 1 0.000517303 0.002155279 -0.001140066 8 1 -0.000280734 0.000541191 0.001191446 9 1 -0.000549927 0.000877379 -0.000122849 10 1 -0.000021312 0.000024345 -0.000311503 11 1 0.000028919 -0.001493520 0.000618498 12 1 0.000061404 -0.000658129 0.001352709 13 1 -0.000079829 0.000411536 -0.000032313 14 1 -0.000465747 -0.000726982 -0.001091813 ------------------------------------------------------------------- Cartesian Forces: Max 0.008423367 RMS 0.002129478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007152668 RMS 0.001242790 Search for a local minimum. Step number 7 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.22D-03 DEPred=-1.39D-03 R= 8.81D-01 TightC=F SS= 1.41D+00 RLast= 4.51D-01 DXNew= 4.0363D+00 1.3518D+00 Trust test= 8.81D-01 RLast= 4.51D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00381 0.00627 0.00821 0.00960 0.01201 Eigenvalues --- 0.01563 0.03111 0.04627 0.05159 0.05693 Eigenvalues --- 0.06476 0.07090 0.07555 0.09997 0.11463 Eigenvalues --- 0.12700 0.13017 0.14706 0.15982 0.16064 Eigenvalues --- 0.18863 0.21818 0.29004 0.29656 0.30007 Eigenvalues --- 0.30844 0.31204 0.31321 0.31380 0.31415 Eigenvalues --- 0.31437 0.31456 0.31468 0.31825 0.38238 Eigenvalues --- 0.63977 RFO step: Lambda=-1.32490678D-03 EMin= 3.81127288D-03 Quartic linear search produced a step of 0.06556. Iteration 1 RMS(Cart)= 0.04614887 RMS(Int)= 0.00126422 Iteration 2 RMS(Cart)= 0.00140193 RMS(Int)= 0.00033207 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00033207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76184 0.00211 -0.00078 0.00322 0.00265 2.76449 R2 2.56712 -0.00056 -0.00150 -0.00976 -0.01113 2.55600 R3 2.03844 -0.00085 0.00036 0.00065 0.00102 2.03945 R4 2.60737 -0.00715 0.00087 -0.01044 -0.00971 2.59766 R5 2.05029 -0.00188 -0.00017 -0.00663 -0.00679 2.04349 R6 2.81484 0.00058 -0.00115 -0.00309 -0.00421 2.81063 R7 2.04540 0.00064 0.00060 0.00737 0.00797 2.05338 R8 3.00104 0.00080 0.00042 0.00794 0.00818 3.00922 R9 2.08649 -0.00070 -0.00022 -0.00412 -0.00434 2.08214 R10 2.07551 0.00002 0.00013 0.00093 0.00106 2.07657 R11 2.88698 -0.00173 -0.00015 -0.00546 -0.00566 2.88132 R12 2.08297 0.00044 0.00017 0.00274 0.00291 2.08588 R13 2.10129 -0.00121 -0.00060 -0.00838 -0.00898 2.09231 R14 2.05476 0.00009 -0.00008 0.00042 0.00034 2.05510 A1 1.91123 0.00104 0.00036 -0.00050 -0.00133 1.90991 A2 2.16281 0.00013 0.00017 0.00109 0.00050 2.16331 A3 2.20543 -0.00130 0.00020 -0.00693 -0.00734 2.19809 A4 1.91252 -0.00185 -0.00109 -0.03499 -0.03640 1.87612 A5 2.04500 0.00209 0.00162 0.03013 0.03175 2.07674 A6 2.18292 -0.00039 0.00183 0.01583 0.01760 2.20052 A7 1.92558 0.00166 0.00106 0.02285 0.02338 1.94896 A8 2.14915 -0.00135 -0.00098 -0.02413 -0.02495 2.12420 A9 2.04446 0.00003 -0.00068 -0.00737 -0.00788 2.03658 A10 1.69779 0.00027 -0.00160 0.00396 0.00139 1.69918 A11 1.99218 -0.00092 0.00068 0.00237 0.00340 1.99558 A12 2.01943 0.00104 -0.00020 -0.00061 -0.00062 2.01881 A13 1.93591 0.00028 0.00053 -0.00632 -0.00564 1.93028 A14 1.93890 -0.00070 -0.00020 -0.00253 -0.00231 1.93659 A15 1.87552 0.00002 0.00065 0.00236 0.00284 1.87836 A16 2.03605 -0.00074 0.00032 0.00367 0.00281 2.03887 A17 1.90745 -0.00006 -0.00016 -0.00727 -0.00710 1.90035 A18 1.86333 0.00068 -0.00009 0.00578 0.00569 1.86902 A19 1.92063 0.00054 -0.00111 -0.01978 -0.02067 1.89996 A20 1.86777 -0.00043 0.00096 0.01503 0.01628 1.88405 A21 1.85948 0.00006 0.00015 0.00438 0.00453 1.86402 A22 2.18416 -0.00028 0.00072 0.00289 0.00293 2.18709 A23 2.11468 0.00049 -0.00059 0.00296 0.00261 2.11729 A24 1.98398 -0.00019 -0.00014 -0.00533 -0.00523 1.97875 D1 -0.75904 -0.00114 0.00428 -0.06134 -0.05683 -0.81587 D2 1.86305 -0.00159 0.00846 -0.03950 -0.03111 1.83194 D3 2.46994 0.00041 -0.00147 0.01343 0.01241 2.48235 D4 -1.19116 -0.00005 0.00271 0.03526 0.03813 -1.15303 D5 0.10105 0.00136 -0.00758 0.04518 0.03785 0.13890 D6 -3.00966 0.00075 -0.00511 0.02371 0.01875 -2.99092 D7 -3.13060 -0.00014 -0.00166 -0.03135 -0.03261 3.11998 D8 0.04187 -0.00075 0.00081 -0.05282 -0.05171 -0.00984 D9 1.48863 0.00012 0.00142 0.03155 0.03260 1.52123 D10 -1.04842 -0.00058 0.00255 0.04628 0.04872 -0.99970 D11 -1.08293 -0.00024 -0.00297 0.00429 0.00122 -1.08171 D12 2.66320 -0.00093 -0.00184 0.01902 0.01734 2.68054 D13 -1.22019 -0.00076 -0.00098 0.03302 0.03239 -1.18780 D14 0.81928 -0.00063 -0.00101 0.02884 0.02791 0.84718 D15 3.00962 -0.00051 0.00034 0.03382 0.03451 3.04413 D16 1.35710 -0.00069 -0.00220 0.01195 0.00982 1.36693 D17 -2.88662 -0.00056 -0.00223 0.00777 0.00534 -2.88128 D18 -0.69628 -0.00044 -0.00088 0.01275 0.01195 -0.68433 D19 0.49892 -0.00187 -0.00383 -0.07634 -0.08011 0.41881 D20 2.69091 -0.00176 -0.00524 -0.10685 -0.11207 2.57884 D21 -1.58758 -0.00137 -0.00518 -0.10228 -0.10733 -1.69490 D22 -1.58425 -0.00107 -0.00398 -0.07876 -0.08261 -1.66686 D23 0.60774 -0.00096 -0.00539 -0.10926 -0.11458 0.49316 D24 2.61244 -0.00056 -0.00534 -0.10469 -0.10983 2.50261 D25 2.61411 -0.00081 -0.00501 -0.07591 -0.08097 2.53313 D26 -1.47709 -0.00071 -0.00642 -0.10641 -0.11294 -1.59002 D27 0.52761 -0.00031 -0.00636 -0.10184 -0.10819 0.41942 D28 -0.01452 -0.00053 0.00845 0.03299 0.04166 0.02714 D29 3.09823 0.00005 0.00614 0.05316 0.05954 -3.12541 D30 -2.19988 -0.00033 0.00939 0.05730 0.06679 -2.13309 D31 0.91286 0.00026 0.00708 0.07747 0.08468 0.99754 D32 2.06960 -0.00044 0.00923 0.05400 0.06332 2.13292 D33 -1.10084 0.00014 0.00693 0.07417 0.08121 -1.01964 Item Value Threshold Converged? Maximum Force 0.007153 0.000450 NO RMS Force 0.001243 0.000300 NO Maximum Displacement 0.165750 0.001800 NO RMS Displacement 0.046194 0.001200 NO Predicted change in Energy=-7.542335D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.817365 -1.035367 2.485441 2 6 0 4.252151 -0.947867 2.757141 3 6 0 4.630518 0.359308 2.562933 4 6 0 4.449314 1.172298 3.795142 5 6 0 2.857569 1.140318 3.828245 6 6 0 2.177881 -0.022522 3.113666 7 1 0 4.696248 -1.642100 3.457270 8 1 0 2.347176 -1.872714 1.992983 9 1 0 4.865248 0.714054 4.706747 10 1 0 4.820690 2.205189 3.742827 11 1 0 2.521705 1.158443 4.879548 12 1 0 2.503548 2.080556 3.362933 13 1 0 1.092065 0.019443 3.157560 14 1 0 4.468116 0.866142 1.615597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462905 0.000000 3 C 2.288809 1.374621 0.000000 4 C 3.041768 2.368843 1.487322 0.000000 5 C 2.557018 2.729952 2.313944 1.592410 0.000000 6 C 1.352575 2.299124 2.542543 2.655449 1.524727 7 H 2.200632 1.081371 2.193123 2.845341 3.355624 8 H 1.079232 2.251269 3.243519 4.115684 3.564694 9 H 3.491203 2.634166 2.185607 1.101823 2.232542 10 H 4.011924 3.352101 2.198999 1.098874 2.234970 11 H 3.260669 3.454794 3.233019 2.211742 1.103799 12 H 3.252299 3.549076 2.850736 2.190375 1.107201 13 H 2.130969 3.328990 3.604128 3.606481 2.196175 14 H 2.664084 2.154157 1.086601 2.201023 2.750426 6 7 8 9 10 6 C 0.000000 7 H 3.013846 0.000000 8 H 2.169747 2.777672 0.000000 9 H 3.209734 2.672305 4.516256 0.000000 10 H 3.513258 3.859879 5.080307 1.776123 0.000000 11 H 2.152030 3.820282 4.189347 2.391555 2.770044 12 H 2.142692 4.321458 4.186831 3.041511 2.351382 13 H 1.087514 3.980037 2.551823 4.137557 4.361499 14 H 2.877344 3.120109 3.484557 3.120265 2.538202 11 12 13 14 11 H 0.000000 12 H 1.775034 0.000000 13 H 2.511262 2.506522 0.000000 14 H 3.811474 2.896120 3.806872 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.536598 0.020345 0.043370 2 6 0 0.730556 -1.155521 -0.284845 3 6 0 -0.405871 -1.106020 0.486948 4 6 0 -1.479682 -0.311486 -0.167093 5 6 0 -0.773406 1.111799 -0.061258 6 6 0 0.746939 1.118427 0.054064 7 1 0 0.810793 -1.586612 -1.273322 8 1 0 2.614028 0.014279 0.105429 9 1 0 -1.662516 -0.576062 -1.220935 10 1 0 -2.450234 -0.307944 0.348212 11 1 0 -1.067822 1.722338 -0.932427 12 1 0 -1.185777 1.613733 0.835350 13 1 0 1.168845 2.117164 0.138958 14 1 0 -0.358128 -1.062164 1.571614 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7753204 4.6419469 2.9181823 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 134.3290374310 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-19-cyclohexadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.002458 -0.003065 -0.006611 Ang= 0.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.123483403648 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 1.0063 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 -0.000568502 -0.007756629 -0.000244425 2 6 0.005143660 0.001085461 -0.001524851 3 6 -0.000120358 -0.002958132 0.001498466 4 6 -0.001064526 0.000573419 -0.000447103 5 6 0.000657410 0.001721937 0.001546964 6 6 -0.004218088 0.004828468 0.000529678 7 1 -0.000300238 0.001392945 -0.001003354 8 1 0.000232462 0.001106882 -0.000820084 9 1 0.000136152 0.000404942 0.000392726 10 1 0.000046878 -0.000414054 -0.000331058 11 1 0.000205804 -0.000221860 0.000709389 12 1 -0.000154722 0.000036428 0.000101355 13 1 -0.000586664 0.000192744 -0.000112837 14 1 0.000590732 0.000007450 -0.000294867 ------------------------------------------------------------------- Cartesian Forces: Max 0.007756629 RMS 0.001936048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007045420 RMS 0.001146769 Search for a local minimum. Step number 8 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -6.16D-04 DEPred=-7.54D-04 R= 8.16D-01 TightC=F SS= 1.41D+00 RLast= 3.81D-01 DXNew= 4.0363D+00 1.1416D+00 Trust test= 8.16D-01 RLast= 3.81D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00300 0.00638 0.00824 0.00955 0.01556 Eigenvalues --- 0.01928 0.03160 0.04989 0.05188 0.05660 Eigenvalues --- 0.06477 0.06974 0.07411 0.10021 0.11476 Eigenvalues --- 0.12745 0.12881 0.14309 0.15901 0.16033 Eigenvalues --- 0.18899 0.21885 0.29008 0.29229 0.29903 Eigenvalues --- 0.30349 0.30977 0.31320 0.31384 0.31424 Eigenvalues --- 0.31441 0.31456 0.31539 0.31584 0.35024 Eigenvalues --- 0.69747 RFO step: Lambda=-6.41259016D-04 EMin= 2.99656616D-03 Quartic linear search produced a step of -0.06959. Iteration 1 RMS(Cart)= 0.02645529 RMS(Int)= 0.00049263 Iteration 2 RMS(Cart)= 0.00049198 RMS(Int)= 0.00021718 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00021718 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76449 0.00375 -0.00018 0.01228 0.01230 2.77679 R2 2.55600 0.00705 0.00077 0.01330 0.01411 2.57010 R3 2.03945 -0.00059 -0.00007 -0.00142 -0.00149 2.03796 R4 2.59766 -0.00195 0.00068 -0.01698 -0.01615 2.58151 R5 2.04349 -0.00167 0.00047 -0.00870 -0.00823 2.03526 R6 2.81063 0.00108 0.00029 -0.00024 0.00005 2.81068 R7 2.05338 0.00017 -0.00055 0.00442 0.00387 2.05725 R8 3.00922 0.00045 -0.00057 0.00240 0.00162 3.01083 R9 2.08214 0.00021 0.00030 -0.00139 -0.00108 2.08106 R10 2.07657 -0.00036 -0.00007 -0.00016 -0.00023 2.07634 R11 2.88132 0.00191 0.00039 0.00083 0.00107 2.88239 R12 2.08588 0.00061 -0.00020 0.00345 0.00325 2.08913 R13 2.09231 0.00004 0.00062 -0.00454 -0.00391 2.08839 R14 2.05510 0.00059 -0.00002 0.00152 0.00150 2.05660 A1 1.90991 -0.00031 0.00009 0.00964 0.00914 1.91905 A2 2.16331 0.00037 -0.00003 0.00332 0.00251 2.16582 A3 2.19809 0.00013 0.00051 -0.00312 -0.00343 2.19466 A4 1.87612 0.00039 0.00253 -0.01292 -0.01044 1.86568 A5 2.07674 -0.00012 -0.00221 0.01578 0.01366 2.09040 A6 2.20052 -0.00065 -0.00122 -0.00150 -0.00267 2.19786 A7 1.94896 0.00102 -0.00163 0.02165 0.02008 1.96904 A8 2.12420 -0.00011 0.00174 -0.01116 -0.00972 2.11448 A9 2.03658 -0.00070 0.00055 0.00145 0.00196 2.03854 A10 1.69918 0.00162 -0.00010 0.00741 0.00709 1.70627 A11 1.99558 -0.00047 -0.00024 0.00180 0.00162 1.99720 A12 2.01881 -0.00043 0.00004 -0.00391 -0.00380 2.01501 A13 1.93028 -0.00022 0.00039 -0.00381 -0.00350 1.92678 A14 1.93659 -0.00062 0.00016 -0.00011 0.00026 1.93685 A15 1.87836 0.00016 -0.00020 -0.00100 -0.00124 1.87712 A16 2.03887 -0.00025 -0.00020 -0.00407 -0.00480 2.03406 A17 1.90035 -0.00024 0.00049 -0.00229 -0.00177 1.89858 A18 1.86902 0.00022 -0.00040 0.00322 0.00310 1.87212 A19 1.89996 0.00055 0.00144 -0.00532 -0.00372 1.89624 A20 1.88405 -0.00030 -0.00113 0.00533 0.00435 1.88840 A21 1.86402 0.00005 -0.00032 0.00416 0.00378 1.86779 A22 2.18709 -0.00101 -0.00020 -0.00051 -0.00121 2.18588 A23 2.11729 0.00058 -0.00018 -0.00015 -0.00046 2.11683 A24 1.97875 0.00043 0.00036 0.00027 0.00048 1.97924 D1 -0.81587 0.00109 0.00395 0.02820 0.03221 -0.78366 D2 1.83194 0.00024 0.00216 0.02920 0.03154 1.86348 D3 2.48235 -0.00013 -0.00086 -0.03592 -0.03708 2.44527 D4 -1.15303 -0.00098 -0.00265 -0.03492 -0.03774 -1.19077 D5 0.13890 -0.00081 -0.00263 -0.05574 -0.05860 0.08030 D6 -2.99092 -0.00076 -0.00130 -0.01177 -0.01328 -3.00420 D7 3.11998 0.00046 0.00227 0.01072 0.01279 3.13277 D8 -0.00984 0.00052 0.00360 0.05469 0.05811 0.04828 D9 1.52123 -0.00103 -0.00227 -0.00649 -0.00859 1.51264 D10 -0.99970 -0.00115 -0.00339 -0.02706 -0.03021 -1.02991 D11 -1.08171 -0.00033 -0.00009 -0.01347 -0.01358 -1.09529 D12 2.68054 -0.00046 -0.00121 -0.03405 -0.03519 2.64535 D13 -1.18780 -0.00051 -0.00225 0.01000 0.00793 -1.17987 D14 0.84718 -0.00001 -0.00194 0.01048 0.00855 0.85573 D15 3.04413 -0.00060 -0.00240 0.00716 0.00483 3.04896 D16 1.36693 -0.00021 -0.00068 0.02407 0.02363 1.39055 D17 -2.88128 0.00029 -0.00037 0.02455 0.02424 -2.85704 D18 -0.68433 -0.00030 -0.00083 0.02123 0.02052 -0.66381 D19 0.41881 -0.00054 0.00557 -0.05880 -0.05323 0.36558 D20 2.57884 -0.00019 0.00780 -0.07095 -0.06326 2.51558 D21 -1.69490 -0.00015 0.00747 -0.06554 -0.05811 -1.75301 D22 -1.66686 -0.00074 0.00575 -0.06320 -0.05737 -1.72424 D23 0.49316 -0.00040 0.00797 -0.07534 -0.06740 0.42577 D24 2.50261 -0.00036 0.00764 -0.06994 -0.06225 2.44036 D25 2.53313 -0.00040 0.00563 -0.05940 -0.05372 2.47941 D26 -1.59002 -0.00006 0.00786 -0.07154 -0.06375 -1.65377 D27 0.41942 -0.00002 0.00753 -0.06613 -0.05860 0.36083 D28 0.02714 0.00011 -0.00290 0.07955 0.07646 0.10360 D29 -3.12541 0.00006 -0.00414 0.03862 0.03426 -3.09115 D30 -2.13309 0.00017 -0.00465 0.09014 0.08548 -2.04761 D31 0.99754 0.00012 -0.00589 0.04921 0.04328 1.04082 D32 2.13292 -0.00001 -0.00441 0.08517 0.08066 2.21358 D33 -1.01964 -0.00006 -0.00565 0.04425 0.03846 -0.98118 Item Value Threshold Converged? Maximum Force 0.007045 0.000450 NO RMS Force 0.001147 0.000300 NO Maximum Displacement 0.096230 0.001800 NO RMS Displacement 0.026431 0.001200 NO Predicted change in Energy=-3.517982D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.817572 -1.042697 2.498607 2 6 0 4.259820 -0.960160 2.767475 3 6 0 4.626217 0.341312 2.572325 4 6 0 4.444848 1.179965 3.787223 5 6 0 2.852905 1.141568 3.839506 6 6 0 2.173934 -0.004068 3.095842 7 1 0 4.714819 -1.647667 3.460492 8 1 0 2.345619 -1.860518 1.977583 9 1 0 4.869588 0.747631 4.706697 10 1 0 4.810901 2.212834 3.706949 11 1 0 2.532051 1.115794 4.897125 12 1 0 2.487700 2.093807 3.413856 13 1 0 1.087161 0.046898 3.122984 14 1 0 4.476459 0.830484 1.611369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469415 0.000000 3 C 2.278620 1.366075 0.000000 4 C 3.041181 2.377868 1.487350 0.000000 5 C 2.563254 2.746984 2.321808 1.593264 0.000000 6 C 1.360040 2.317942 2.531215 2.652733 1.525293 7 H 2.211505 1.077016 2.180076 2.859220 3.374938 8 H 1.078442 2.258039 3.225353 4.114133 3.568839 9 H 3.505952 2.654985 2.186291 1.101249 2.230296 10 H 4.003989 3.354727 2.196377 1.098752 2.235829 11 H 3.239366 3.439503 3.223360 2.212418 1.105518 12 H 3.283923 3.589559 2.890099 2.192017 1.105130 13 H 2.138080 3.347584 3.593720 3.605429 2.197626 14 H 2.654788 2.142410 1.088647 2.203969 2.774400 6 7 8 9 10 6 C 0.000000 7 H 3.048029 0.000000 8 H 2.174025 2.803111 0.000000 9 H 3.229002 2.704520 4.541026 0.000000 10 H 3.498814 3.869553 5.065621 1.774756 0.000000 11 H 2.151037 3.803301 4.173358 2.374002 2.795205 12 H 2.144915 4.354407 4.209483 3.026057 2.344640 13 H 1.088306 4.018129 2.556148 4.160040 4.347244 14 H 2.863871 3.101178 3.451968 3.121293 2.532627 11 12 13 14 11 H 0.000000 12 H 1.777235 0.000000 13 H 2.525436 2.497189 0.000000 14 H 3.828619 2.966498 3.792932 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.535677 0.054920 0.029368 2 6 0 0.758057 -1.150698 -0.288395 3 6 0 -0.368815 -1.111021 0.482803 4 6 0 -1.474053 -0.342748 -0.149981 5 6 0 -0.802355 1.100166 -0.077097 6 6 0 0.715268 1.138862 0.070688 7 1 0 0.840363 -1.598292 -1.264534 8 1 0 2.609688 0.073693 0.125208 9 1 0 -1.679363 -0.618110 -1.196295 10 1 0 -2.430421 -0.359110 0.390711 11 1 0 -1.084056 1.669989 -0.981595 12 1 0 -1.246824 1.625557 0.787613 13 1 0 1.114783 2.146743 0.165418 14 1 0 -0.306845 -1.077354 1.569163 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7362789 4.6490525 2.9083740 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 134.2357003610 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-19-cyclohexadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999931 0.002214 -0.001220 -0.011502 Ang= 1.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.123336812298 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 1.0063 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 -0.000933075 0.001349857 -0.000681455 2 6 -0.003324003 -0.006309454 0.001146848 3 6 0.002819059 0.006932186 -0.001854226 4 6 -0.001236521 0.000459884 -0.000147034 5 6 0.002059336 0.000021453 0.000307916 6 6 0.000771133 -0.003845856 0.000229936 7 1 -0.000806414 -0.000454088 0.000695627 8 1 0.000385642 0.000270942 0.000779609 9 1 0.000363175 0.000104727 0.000461760 10 1 0.000002830 -0.000268940 -0.000309657 11 1 0.000227127 -0.000006318 -0.000078687 12 1 -0.000227374 0.000506184 -0.000136217 13 1 0.000286403 0.000256506 -0.000898240 14 1 -0.000387319 0.000982917 0.000483819 ------------------------------------------------------------------- Cartesian Forces: Max 0.006932186 RMS 0.001836736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007413210 RMS 0.001081211 Search for a local minimum. Step number 9 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 DE= -1.47D-04 DEPred=-3.52D-04 R= 4.17D-01 Trust test= 4.17D-01 RLast= 2.73D-01 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00685 0.00806 0.00982 0.01531 Eigenvalues --- 0.02095 0.03162 0.04937 0.05189 0.05658 Eigenvalues --- 0.06508 0.07079 0.07439 0.09972 0.11486 Eigenvalues --- 0.12935 0.13224 0.14391 0.15995 0.16104 Eigenvalues --- 0.19043 0.21923 0.29176 0.29731 0.30105 Eigenvalues --- 0.30341 0.30973 0.31336 0.31388 0.31441 Eigenvalues --- 0.31454 0.31465 0.31530 0.31942 0.50337 Eigenvalues --- 0.69192 RFO step: Lambda=-1.38403039D-04 EMin= 2.32149752D-03 Quartic linear search produced a step of -0.35486. Iteration 1 RMS(Cart)= 0.01238813 RMS(Int)= 0.00013538 Iteration 2 RMS(Cart)= 0.00011868 RMS(Int)= 0.00007602 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007602 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77679 -0.00120 -0.00437 0.00262 -0.00182 2.77497 R2 2.57010 -0.00248 -0.00501 -0.00020 -0.00520 2.56491 R3 2.03796 -0.00075 0.00053 -0.00262 -0.00209 2.03587 R4 2.58151 0.00741 0.00573 0.00554 0.01120 2.59270 R5 2.03526 0.00040 0.00292 -0.00390 -0.00098 2.03428 R6 2.81068 -0.00055 -0.00002 -0.00135 -0.00140 2.80929 R7 2.05725 0.00007 -0.00137 0.00196 0.00059 2.05783 R8 3.01083 -0.00119 -0.00057 -0.00071 -0.00121 3.00962 R9 2.08106 0.00048 0.00038 0.00055 0.00094 2.08200 R10 2.07634 -0.00023 0.00008 -0.00067 -0.00059 2.07575 R11 2.88239 0.00179 -0.00038 0.00435 0.00405 2.88644 R12 2.08913 -0.00014 -0.00115 0.00148 0.00033 2.08945 R13 2.08839 0.00056 0.00139 -0.00086 0.00053 2.08892 R14 2.05660 -0.00030 -0.00053 -0.00004 -0.00057 2.05603 A1 1.91905 -0.00038 -0.00324 -0.00111 -0.00415 1.91490 A2 2.16582 0.00003 -0.00089 0.00207 0.00139 2.16722 A3 2.19466 0.00031 0.00122 -0.00050 0.00095 2.19560 A4 1.86568 -0.00001 0.00370 -0.00521 -0.00151 1.86417 A5 2.09040 -0.00055 -0.00485 0.00130 -0.00359 2.08681 A6 2.19786 0.00051 0.00095 -0.00108 -0.00017 2.19768 A7 1.96904 -0.00063 -0.00713 0.00762 0.00043 1.96947 A8 2.11448 0.00066 0.00345 -0.00278 0.00078 2.11526 A9 2.03854 -0.00040 -0.00070 -0.00466 -0.00533 2.03321 A10 1.70627 -0.00066 -0.00252 0.00320 0.00075 1.70701 A11 1.99720 0.00074 -0.00058 0.00235 0.00175 1.99896 A12 2.01501 -0.00048 0.00135 -0.00430 -0.00297 2.01204 A13 1.92678 -0.00030 0.00124 -0.00053 0.00075 1.92752 A14 1.93685 0.00087 -0.00009 0.00083 0.00067 1.93752 A15 1.87712 -0.00015 0.00044 -0.00111 -0.00066 1.87646 A16 2.03406 0.00081 0.00170 0.00146 0.00340 2.03746 A17 1.89858 -0.00011 0.00063 -0.00193 -0.00132 1.89726 A18 1.87212 -0.00046 -0.00110 0.00000 -0.00121 1.87091 A19 1.89624 -0.00045 0.00132 -0.00097 0.00028 1.89652 A20 1.88840 0.00007 -0.00154 0.00016 -0.00145 1.88695 A21 1.86779 0.00011 -0.00134 0.00137 0.00006 1.86785 A22 2.18588 0.00080 0.00043 0.00011 0.00060 2.18648 A23 2.11683 -0.00065 0.00016 -0.00163 -0.00161 2.11522 A24 1.97924 -0.00012 -0.00017 0.00241 0.00209 1.98133 D1 -0.78366 -0.00005 -0.01143 -0.00513 -0.01659 -0.80025 D2 1.86348 0.00005 -0.01119 -0.01436 -0.02561 1.83787 D3 2.44527 0.00038 0.01316 -0.01051 0.00275 2.44802 D4 -1.19077 0.00048 0.01339 -0.01974 -0.00628 -1.19705 D5 0.08030 0.00069 0.02079 -0.00771 0.01314 0.09345 D6 -3.00420 0.00022 0.00471 -0.02818 -0.02337 -3.02756 D7 3.13277 0.00023 -0.00454 -0.00207 -0.00656 3.12622 D8 0.04828 -0.00024 -0.02062 -0.02253 -0.04307 0.00521 D9 1.51264 0.00011 0.00305 0.00259 0.00556 1.51821 D10 -1.02991 0.00091 0.01072 0.00361 0.01424 -1.01567 D11 -1.09529 0.00041 0.00482 0.01180 0.01662 -1.07867 D12 2.64535 0.00120 0.01249 0.01282 0.02530 2.67065 D13 -1.17987 0.00105 -0.00282 0.01725 0.01437 -1.16550 D14 0.85573 0.00060 -0.00303 0.01938 0.01634 0.87207 D15 3.04896 0.00062 -0.00171 0.01606 0.01432 3.06328 D16 1.39055 0.00069 -0.00838 0.01673 0.00826 1.39881 D17 -2.85704 0.00024 -0.00860 0.01885 0.01023 -2.84681 D18 -0.66381 0.00026 -0.00728 0.01554 0.00821 -0.65559 D19 0.36558 0.00067 0.01889 -0.03285 -0.01396 0.35161 D20 2.51558 0.00058 0.02245 -0.03467 -0.01217 2.50340 D21 -1.75301 0.00040 0.02062 -0.03404 -0.01341 -1.76642 D22 -1.72424 0.00029 0.02036 -0.03693 -0.01660 -1.74084 D23 0.42577 0.00019 0.02392 -0.03874 -0.01481 0.41095 D24 2.44036 0.00001 0.02209 -0.03811 -0.01604 2.42432 D25 2.47941 0.00012 0.01906 -0.03574 -0.01669 2.46272 D26 -1.65377 0.00002 0.02262 -0.03755 -0.01490 -1.66867 D27 0.36083 -0.00016 0.02079 -0.03692 -0.01613 0.34469 D28 0.10360 0.00018 -0.02713 0.03218 0.00510 0.10871 D29 -3.09115 0.00059 -0.01216 0.05112 0.03906 -3.05209 D30 -2.04761 0.00010 -0.03033 0.03449 0.00415 -2.04346 D31 1.04082 0.00052 -0.01536 0.05343 0.03811 1.07893 D32 2.21358 0.00018 -0.02862 0.03330 0.00471 2.21828 D33 -0.98118 0.00059 -0.01365 0.05224 0.03867 -0.94251 Item Value Threshold Converged? Maximum Force 0.007413 0.000450 NO RMS Force 0.001081 0.000300 NO Maximum Displacement 0.043960 0.001800 NO RMS Displacement 0.012387 0.001200 NO Predicted change in Energy=-1.346747D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.816241 -1.041649 2.491586 2 6 0 4.255574 -0.963875 2.771973 3 6 0 4.628634 0.341318 2.572774 4 6 0 4.447133 1.184614 3.783527 5 6 0 2.856518 1.134290 3.845677 6 6 0 2.175381 -0.009697 3.097070 7 1 0 4.696734 -1.645992 3.478329 8 1 0 2.344079 -1.859483 1.973065 9 1 0 4.881662 0.762991 4.703994 10 1 0 4.805203 2.219071 3.692684 11 1 0 2.544015 1.099102 4.905703 12 1 0 2.482887 2.087851 3.429685 13 1 0 1.089332 0.055445 3.099721 14 1 0 4.476203 0.831195 1.612245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468450 0.000000 3 C 2.281219 1.371999 0.000000 4 C 3.047158 2.382423 1.486611 0.000000 5 C 2.563181 2.740892 2.321525 1.592624 0.000000 6 C 1.357290 2.311567 2.533090 2.656775 1.527437 7 H 2.207973 1.076496 2.184964 2.857932 3.354297 8 H 1.077336 2.257030 3.228369 4.119119 3.568185 9 H 3.523839 2.665850 2.187220 1.101745 2.230645 10 H 4.003861 3.358711 2.193474 1.098439 2.235516 11 H 3.238037 3.426092 3.219073 2.210983 1.105691 12 H 3.284042 3.589991 2.896360 2.190731 1.105409 13 H 2.134399 3.342382 3.589715 3.607968 2.200750 14 H 2.652596 2.148470 1.088959 2.200049 2.775512 6 7 8 9 10 6 C 0.000000 7 H 3.029858 0.000000 8 H 2.171072 2.801140 0.000000 9 H 3.240865 2.709179 4.557924 0.000000 10 H 3.498303 3.872521 5.064467 1.774475 0.000000 11 H 2.153249 3.769235 4.170560 2.370284 2.799771 12 H 2.145904 4.341091 4.209805 3.022125 2.340842 13 H 1.088004 4.006442 2.551607 4.178047 4.340574 14 H 2.864540 3.109238 3.451941 3.118968 2.522432 11 12 13 14 11 H 0.000000 12 H 1.777636 0.000000 13 H 2.543008 2.486271 0.000000 14 H 3.827792 2.975833 3.779586 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.537997 0.042027 0.035602 2 6 0 0.750078 -1.152096 -0.295457 3 6 0 -0.379888 -1.109836 0.481571 4 6 0 -1.481014 -0.330537 -0.143111 5 6 0 -0.791823 1.103986 -0.083034 6 6 0 0.727825 1.130494 0.068729 7 1 0 0.823690 -1.580855 -1.280136 8 1 0 2.611286 0.052265 0.128341 9 1 0 -1.702823 -0.607431 -1.186170 10 1 0 -2.430565 -0.334726 0.409069 11 1 0 -1.066332 1.667676 -0.993776 12 1 0 -1.232441 1.642513 0.775903 13 1 0 1.134405 2.132015 0.192832 14 1 0 -0.316277 -1.075685 1.568134 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7542430 4.6316590 2.9083956 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 134.2264506079 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-19-cyclohexadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.000458 -0.000300 0.004276 Ang= -0.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.123203874295 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 1.0063 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 0.000074799 -0.001324801 0.000315541 2 6 -0.000566138 0.000731980 0.000082726 3 6 0.000573900 0.000420146 -0.001252794 4 6 -0.001196078 -0.000486446 0.000396700 5 6 0.001139154 -0.000032861 0.000379264 6 6 -0.000393124 0.000570731 -0.000595854 7 1 -0.000111000 -0.000495157 0.000362851 8 1 0.000230369 0.000054903 -0.000156352 9 1 0.000218882 0.000115347 0.000215515 10 1 0.000040910 -0.000016392 -0.000204597 11 1 0.000103136 -0.000142366 -0.000270141 12 1 -0.000298359 0.000347510 -0.000054712 13 1 0.000071754 0.000032838 0.000357463 14 1 0.000111794 0.000224566 0.000424388 ------------------------------------------------------------------- Cartesian Forces: Max 0.001324801 RMS 0.000493196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000749645 RMS 0.000246644 Search for a local minimum. Step number 10 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 10 DE= -1.33D-04 DEPred=-1.35D-04 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 4.0363D+00 3.3572D-01 Trust test= 9.87D-01 RLast= 1.12D-01 DXMaxT set to 2.40D+00 ITU= 1 0 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00225 0.00748 0.00828 0.01011 0.01552 Eigenvalues --- 0.02142 0.03110 0.04950 0.05201 0.05651 Eigenvalues --- 0.06500 0.07125 0.07493 0.10034 0.11479 Eigenvalues --- 0.12528 0.13050 0.14579 0.15982 0.16181 Eigenvalues --- 0.19072 0.21925 0.28707 0.29705 0.29997 Eigenvalues --- 0.30583 0.30997 0.31327 0.31388 0.31428 Eigenvalues --- 0.31453 0.31465 0.31658 0.31921 0.48180 Eigenvalues --- 0.67278 RFO step: Lambda=-4.24994815D-05 EMin= 2.25344537D-03 Quartic linear search produced a step of -0.00112. Iteration 1 RMS(Cart)= 0.00615706 RMS(Int)= 0.00002773 Iteration 2 RMS(Cart)= 0.00003175 RMS(Int)= 0.00001101 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77497 -0.00016 0.00000 -0.00103 -0.00102 2.77395 R2 2.56491 0.00058 0.00001 0.00059 0.00060 2.56551 R3 2.03587 -0.00007 0.00000 -0.00089 -0.00089 2.03498 R4 2.59270 0.00048 -0.00001 0.00239 0.00237 2.59508 R5 2.03428 0.00051 0.00000 0.00109 0.00109 2.03537 R6 2.80929 0.00008 0.00000 0.00036 0.00036 2.80965 R7 2.05783 -0.00029 0.00000 -0.00116 -0.00116 2.05668 R8 3.00962 -0.00075 0.00000 -0.00265 -0.00266 3.00697 R9 2.08200 0.00022 0.00000 0.00100 0.00100 2.08300 R10 2.07575 0.00001 0.00000 -0.00011 -0.00011 2.07564 R11 2.88644 0.00027 0.00000 0.00157 0.00157 2.88801 R12 2.08945 -0.00028 0.00000 -0.00085 -0.00085 2.08861 R13 2.08892 0.00042 0.00000 0.00174 0.00174 2.09066 R14 2.05603 -0.00007 0.00000 -0.00039 -0.00039 2.05564 A1 1.91490 -0.00038 0.00000 -0.00228 -0.00227 1.91263 A2 2.16722 -0.00001 0.00000 0.00017 0.00015 2.16736 A3 2.19560 0.00040 0.00000 0.00296 0.00295 2.19855 A4 1.86417 0.00048 0.00000 0.00298 0.00299 1.86716 A5 2.08681 -0.00050 0.00000 -0.00447 -0.00447 2.08234 A6 2.19768 0.00012 0.00000 0.00058 0.00057 2.19825 A7 1.96947 -0.00052 0.00000 -0.00326 -0.00328 1.96619 A8 2.11526 0.00048 0.00000 0.00320 0.00319 2.11845 A9 2.03321 -0.00006 0.00001 -0.00289 -0.00288 2.03033 A10 1.70701 0.00021 0.00000 0.00238 0.00237 1.70938 A11 1.99896 0.00013 0.00000 0.00111 0.00110 2.00006 A12 2.01204 -0.00031 0.00000 -0.00303 -0.00303 2.00901 A13 1.92752 -0.00009 0.00000 0.00132 0.00131 1.92883 A14 1.93752 0.00008 0.00000 -0.00030 -0.00029 1.93722 A15 1.87646 0.00000 0.00000 -0.00104 -0.00104 1.87542 A16 2.03746 0.00020 0.00000 0.00163 0.00162 2.03909 A17 1.89726 -0.00008 0.00000 -0.00149 -0.00148 1.89577 A18 1.87091 0.00008 0.00000 0.00164 0.00164 1.87256 A19 1.89652 -0.00019 0.00000 -0.00137 -0.00137 1.89515 A20 1.88695 -0.00003 0.00000 -0.00031 -0.00031 1.88664 A21 1.86785 0.00001 0.00000 -0.00018 -0.00018 1.86767 A22 2.18648 -0.00013 0.00000 -0.00145 -0.00148 2.18500 A23 2.11522 0.00029 0.00000 0.00173 0.00169 2.11690 A24 1.98133 -0.00017 0.00000 -0.00058 -0.00062 1.98070 D1 -0.80025 -0.00007 0.00002 -0.00255 -0.00252 -0.80277 D2 1.83787 0.00016 0.00003 -0.00365 -0.00362 1.83425 D3 2.44802 -0.00022 0.00000 -0.01102 -0.01101 2.43701 D4 -1.19705 0.00001 0.00001 -0.01213 -0.01211 -1.20916 D5 0.09345 -0.00022 -0.00001 -0.00627 -0.00629 0.08716 D6 -3.02756 0.00007 0.00003 0.01219 0.01222 -3.01534 D7 3.12622 -0.00010 0.00001 0.00215 0.00217 3.12838 D8 0.00521 0.00019 0.00005 0.02061 0.02068 0.02589 D9 1.51821 0.00002 -0.00001 0.00097 0.00096 1.51917 D10 -1.01567 0.00024 -0.00002 0.00701 0.00700 -1.00866 D11 -1.07867 -0.00001 -0.00002 0.00397 0.00396 -1.07471 D12 2.67065 0.00021 -0.00003 0.01001 0.01000 2.68064 D13 -1.16550 0.00014 -0.00002 0.00715 0.00713 -1.15836 D14 0.87207 0.00020 -0.00002 0.01049 0.01047 0.88253 D15 3.06328 0.00004 -0.00002 0.00729 0.00727 3.07055 D16 1.39881 0.00015 -0.00001 0.00369 0.00369 1.40250 D17 -2.84681 0.00021 -0.00001 0.00703 0.00702 -2.83978 D18 -0.65559 0.00005 -0.00001 0.00383 0.00383 -0.65177 D19 0.35161 0.00029 0.00002 -0.00860 -0.00859 0.34303 D20 2.50340 0.00011 0.00001 -0.01046 -0.01045 2.49295 D21 -1.76642 0.00013 0.00002 -0.01057 -0.01055 -1.77697 D22 -1.74084 0.00007 0.00002 -0.01155 -0.01153 -1.75237 D23 0.41095 -0.00010 0.00002 -0.01341 -0.01340 0.39756 D24 2.42432 -0.00008 0.00002 -0.01352 -0.01350 2.41082 D25 2.46272 0.00008 0.00002 -0.01092 -0.01090 2.45183 D26 -1.66867 -0.00010 0.00002 -0.01278 -0.01276 -1.68144 D27 0.34469 -0.00008 0.00002 -0.01288 -0.01287 0.33183 D28 0.10871 0.00007 -0.00001 0.01253 0.01252 0.12123 D29 -3.05209 -0.00020 -0.00004 -0.00467 -0.00470 -3.05679 D30 -2.04346 0.00018 0.00000 0.01445 0.01444 -2.02902 D31 1.07893 -0.00009 -0.00004 -0.00274 -0.00278 1.07615 D32 2.21828 0.00028 -0.00001 0.01555 0.01554 2.23382 D33 -0.94251 0.00002 -0.00004 -0.00164 -0.00168 -0.94419 Item Value Threshold Converged? Maximum Force 0.000750 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.020733 0.001800 NO RMS Displacement 0.006156 0.001200 NO Predicted change in Energy=-2.132275D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.815240 -1.042527 2.490160 2 6 0 4.252986 -0.963997 2.775608 3 6 0 4.631646 0.340214 2.571939 4 6 0 4.447036 1.185607 3.780992 5 6 0 2.858033 1.132404 3.845880 6 6 0 2.174649 -0.007697 3.091721 7 1 0 4.686818 -1.644351 3.489046 8 1 0 2.346201 -1.857781 1.965751 9 1 0 4.885423 0.769724 4.702876 10 1 0 4.802541 2.220410 3.684854 11 1 0 2.549433 1.088131 4.906242 12 1 0 2.480106 2.089051 3.438501 13 1 0 1.088720 0.055159 3.102222 14 1 0 4.480762 0.830836 1.612240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467911 0.000000 3 C 2.284292 1.373255 0.000000 4 C 3.048538 2.381018 1.486801 0.000000 5 C 2.563227 2.736105 2.322971 1.591217 0.000000 6 C 1.357610 2.309528 2.535359 2.657595 1.528267 7 H 2.205168 1.077073 2.186922 2.855064 3.343973 8 H 1.076867 2.256224 3.228297 4.119565 3.569042 9 H 3.530725 2.668356 2.188554 1.102276 2.230760 10 H 4.002926 3.356960 2.191557 1.098382 2.234010 11 H 3.232306 3.413637 3.216202 2.208300 1.105243 12 H 3.289141 3.592163 2.904907 2.191421 1.106328 13 H 2.135511 3.340350 3.593714 3.607898 2.200898 14 H 2.655973 2.150983 1.088347 2.197836 2.777290 6 7 8 9 10 6 C 0.000000 7 H 3.024483 0.000000 8 H 2.172567 2.800797 0.000000 9 H 3.247845 2.709351 4.565444 0.000000 10 H 3.496010 3.871448 5.061676 1.774184 0.000000 11 H 2.152623 3.747441 4.167275 2.366345 2.801846 12 H 2.147071 4.337099 4.214785 3.020731 2.339155 13 H 1.087798 3.998034 2.555810 4.181824 4.338230 14 H 2.865337 3.113103 3.451084 3.117613 2.515986 11 12 13 14 11 H 0.000000 12 H 1.777895 0.000000 13 H 2.540709 2.487119 0.000000 14 H 3.827098 2.986797 3.785190 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.539524 0.035010 0.035892 2 6 0 0.743800 -1.152224 -0.298858 3 6 0 -0.385705 -1.110967 0.481106 4 6 0 -1.482707 -0.323392 -0.140898 5 6 0 -0.786040 1.106119 -0.084977 6 6 0 0.733827 1.127041 0.073661 7 1 0 0.814121 -1.572325 -1.288129 8 1 0 2.611847 0.036461 0.134705 9 1 0 -1.712741 -0.600506 -1.182677 10 1 0 -2.429267 -0.321932 0.416296 11 1 0 -1.052315 1.664526 -1.000859 12 1 0 -1.228187 1.654215 0.768286 13 1 0 1.143852 2.127905 0.189658 14 1 0 -0.323505 -1.077870 1.567170 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7578492 4.6275227 2.9091172 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 134.2235597865 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-19-cyclohexadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000388 -0.000003 0.002343 Ang= -0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.123184674028 A.U. after 12 cycles NFock= 11 Conv=0.92D-08 -V/T= 1.0063 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 -0.000207898 -0.000200895 -0.000137198 2 6 0.000354619 0.001829723 -0.000206697 3 6 -0.000373338 -0.001178251 -0.000538035 4 6 -0.000526552 -0.000426069 0.000531408 5 6 0.000382272 0.000215089 -0.000113978 6 6 -0.000021515 -0.000205095 0.000526579 7 1 0.000122832 -0.000218079 0.000157612 8 1 -0.000020506 -0.000117049 0.000021141 9 1 0.000036870 0.000119101 -0.000032413 10 1 0.000109479 0.000149733 -0.000114762 11 1 -0.000109046 -0.000102230 -0.000014417 12 1 -0.000081184 -0.000069331 0.000062805 13 1 0.000070894 0.000270441 -0.000214482 14 1 0.000263072 -0.000067088 0.000072438 ------------------------------------------------------------------- Cartesian Forces: Max 0.001829723 RMS 0.000411430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001239028 RMS 0.000194425 Search for a local minimum. Step number 11 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 DE= -1.92D-05 DEPred=-2.13D-05 R= 9.00D-01 TightC=F SS= 1.41D+00 RLast= 5.81D-02 DXNew= 4.0363D+00 1.7420D-01 Trust test= 9.00D-01 RLast= 5.81D-02 DXMaxT set to 2.40D+00 ITU= 1 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00185 0.00761 0.00926 0.01261 0.01556 Eigenvalues --- 0.02134 0.03069 0.04904 0.05186 0.05629 Eigenvalues --- 0.06506 0.06736 0.07211 0.09848 0.10815 Eigenvalues --- 0.11696 0.13081 0.14230 0.16022 0.16184 Eigenvalues --- 0.19083 0.21985 0.27729 0.29688 0.30125 Eigenvalues --- 0.30547 0.31082 0.31330 0.31391 0.31437 Eigenvalues --- 0.31465 0.31534 0.31713 0.32621 0.56218 Eigenvalues --- 0.71186 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-5.49839168D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91225 0.08775 Iteration 1 RMS(Cart)= 0.00647855 RMS(Int)= 0.00002850 Iteration 2 RMS(Cart)= 0.00002978 RMS(Int)= 0.00000447 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000447 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77395 0.00023 0.00009 0.00050 0.00059 2.77453 R2 2.56551 0.00008 -0.00005 0.00082 0.00077 2.56628 R3 2.03498 0.00009 0.00008 -0.00095 -0.00087 2.03412 R4 2.59508 -0.00124 -0.00021 -0.00160 -0.00181 2.59327 R5 2.03537 0.00029 -0.00010 0.00126 0.00117 2.03654 R6 2.80965 0.00032 -0.00003 0.00135 0.00132 2.81096 R7 2.05668 -0.00013 0.00010 -0.00112 -0.00102 2.05566 R8 3.00697 -0.00026 0.00023 -0.00224 -0.00201 3.00496 R9 2.08300 -0.00006 -0.00009 0.00043 0.00034 2.08334 R10 2.07564 0.00019 0.00001 0.00023 0.00024 2.07589 R11 2.88801 -0.00014 -0.00014 0.00126 0.00112 2.88913 R12 2.08861 0.00002 0.00007 -0.00051 -0.00044 2.08817 R13 2.09066 -0.00006 -0.00015 0.00081 0.00066 2.09131 R14 2.05564 -0.00006 0.00003 -0.00052 -0.00049 2.05515 A1 1.91263 -0.00021 0.00020 -0.00371 -0.00351 1.90911 A2 2.16736 0.00010 -0.00001 0.00129 0.00128 2.16864 A3 2.19855 0.00011 -0.00026 0.00281 0.00255 2.20109 A4 1.86716 0.00030 -0.00026 0.00306 0.00279 1.86995 A5 2.08234 -0.00019 0.00039 -0.00330 -0.00291 2.07943 A6 2.19825 -0.00004 -0.00005 0.00022 0.00017 2.19842 A7 1.96619 -0.00025 0.00029 -0.00318 -0.00289 1.96329 A8 2.11845 0.00015 -0.00028 0.00526 0.00498 2.12343 A9 2.03033 0.00013 0.00025 0.00058 0.00083 2.03116 A10 1.70938 0.00014 -0.00021 0.00175 0.00153 1.71091 A11 2.00006 0.00001 -0.00010 0.00167 0.00157 2.00162 A12 2.00901 -0.00013 0.00027 -0.00344 -0.00317 2.00584 A13 1.92883 0.00000 -0.00012 0.00136 0.00124 1.93008 A14 1.93722 0.00000 0.00003 0.00057 0.00060 1.93782 A15 1.87542 0.00000 0.00009 -0.00142 -0.00133 1.87409 A16 2.03909 -0.00004 -0.00014 0.00129 0.00115 2.04023 A17 1.89577 0.00008 0.00013 0.00002 0.00015 1.89593 A18 1.87256 0.00011 -0.00014 0.00171 0.00157 1.87412 A19 1.89515 -0.00010 0.00012 -0.00172 -0.00160 1.89355 A20 1.88664 -0.00003 0.00003 -0.00120 -0.00117 1.88547 A21 1.86767 -0.00003 0.00002 -0.00018 -0.00016 1.86751 A22 2.18500 -0.00005 0.00013 -0.00072 -0.00060 2.18439 A23 2.11690 0.00015 -0.00015 0.00204 0.00188 2.11878 A24 1.98070 -0.00010 0.00005 -0.00101 -0.00097 1.97973 D1 -0.80277 -0.00015 0.00022 -0.00433 -0.00411 -0.80688 D2 1.83425 -0.00003 0.00032 -0.00409 -0.00377 1.83048 D3 2.43701 -0.00018 0.00097 -0.00853 -0.00756 2.42945 D4 -1.20916 -0.00006 0.00106 -0.00828 -0.00722 -1.21638 D5 0.08716 -0.00018 0.00055 -0.00391 -0.00336 0.08380 D6 -3.01534 -0.00026 -0.00107 -0.01424 -0.01533 -3.03067 D7 3.12838 -0.00015 -0.00019 0.00027 0.00008 3.12846 D8 0.02589 -0.00023 -0.00181 -0.01007 -0.01189 0.01400 D9 1.51917 0.00002 -0.00008 0.00247 0.00239 1.52156 D10 -1.00866 -0.00007 -0.00061 -0.00180 -0.00241 -1.01108 D11 -1.07471 -0.00007 -0.00035 0.00343 0.00308 -1.07163 D12 2.68064 -0.00015 -0.00088 -0.00084 -0.00172 2.67892 D13 -1.15836 -0.00006 -0.00063 0.00602 0.00540 -1.15297 D14 0.88253 0.00002 -0.00092 0.00928 0.00836 0.89089 D15 3.07055 -0.00008 -0.00064 0.00569 0.00505 3.07560 D16 1.40250 0.00004 -0.00032 0.01191 0.01158 1.41409 D17 -2.83978 0.00012 -0.00062 0.01517 0.01455 -2.82523 D18 -0.65177 0.00001 -0.00034 0.01158 0.01124 -0.64053 D19 0.34303 0.00008 0.00075 -0.00756 -0.00681 0.33622 D20 2.49295 -0.00001 0.00092 -0.00890 -0.00798 2.48497 D21 -1.77697 0.00005 0.00093 -0.00820 -0.00728 -1.78425 D22 -1.75237 0.00000 0.00101 -0.01086 -0.00984 -1.76221 D23 0.39756 -0.00010 0.00118 -0.01220 -0.01102 0.38654 D24 2.41082 -0.00003 0.00118 -0.01150 -0.01032 2.40050 D25 2.45183 0.00001 0.00096 -0.01033 -0.00938 2.44245 D26 -1.68144 -0.00009 0.00112 -0.01167 -0.01055 -1.69199 D27 0.33183 -0.00002 0.00113 -0.01098 -0.00985 0.32198 D28 0.12123 -0.00009 -0.00110 0.00956 0.00846 0.12969 D29 -3.05679 0.00000 0.00041 0.01925 0.01965 -3.03714 D30 -2.02902 -0.00009 -0.00127 0.01000 0.00874 -2.02028 D31 1.07615 0.00000 0.00024 0.01969 0.01993 1.09608 D32 2.23382 0.00001 -0.00136 0.01175 0.01039 2.24421 D33 -0.94419 0.00009 0.00015 0.02144 0.02158 -0.92262 Item Value Threshold Converged? Maximum Force 0.001239 0.000450 NO RMS Force 0.000194 0.000300 YES Maximum Displacement 0.020305 0.001800 NO RMS Displacement 0.006478 0.001200 NO Predicted change in Energy=-1.151498D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.813488 -1.044458 2.490468 2 6 0 4.250885 -0.962622 2.778330 3 6 0 4.631547 0.339293 2.570205 4 6 0 4.446508 1.186337 3.778893 5 6 0 2.858946 1.129057 3.849301 6 6 0 2.173648 -0.008636 3.092043 7 1 0 4.681749 -1.640852 3.496508 8 1 0 2.346494 -1.858701 1.963611 9 1 0 4.890455 0.776190 4.700900 10 1 0 4.799477 2.221611 3.677169 11 1 0 2.554310 1.077385 4.910233 12 1 0 2.475528 2.086844 3.448846 13 1 0 1.088542 0.064102 3.091681 14 1 0 4.488017 0.829630 1.609843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468221 0.000000 3 C 2.286146 1.372299 0.000000 4 C 3.050121 2.378533 1.487497 0.000000 5 C 2.563720 2.731226 2.324205 1.590155 0.000000 6 C 1.358019 2.307254 2.536659 2.658123 1.528862 7 H 2.204133 1.077691 2.186671 2.850978 3.334587 8 H 1.076407 2.256863 3.228096 4.120384 3.570032 9 H 3.537592 2.669980 2.190382 1.102456 2.230867 10 H 4.002452 3.353835 2.190135 1.098511 2.233600 11 H 3.228723 3.403676 3.214875 2.207309 1.105011 12 H 3.292075 3.591758 2.911076 2.191941 1.106675 13 H 2.136774 3.339576 3.591734 3.606606 2.200556 14 H 2.663035 2.152618 1.087808 2.198577 2.785445 6 7 8 9 10 6 C 0.000000 7 H 3.019651 0.000000 8 H 2.173931 2.801901 0.000000 9 H 3.253523 2.708543 4.572432 0.000000 10 H 3.494475 3.868477 5.059877 1.773568 0.000000 11 H 2.151781 3.730071 4.164898 2.364765 2.805437 12 H 2.146969 4.331905 4.217807 3.019491 2.339024 13 H 1.087541 3.997736 2.559718 4.189415 4.332284 14 H 2.873311 3.114533 3.455199 3.117603 2.511665 11 12 13 14 11 H 0.000000 12 H 1.777882 0.000000 13 H 2.546046 2.478463 0.000000 14 H 3.833169 3.002105 3.786596 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.541306 0.028655 0.035266 2 6 0 0.736716 -1.152379 -0.301580 3 6 0 -0.389726 -1.110992 0.481121 4 6 0 -1.484212 -0.316735 -0.138479 5 6 0 -0.780700 1.108418 -0.087463 6 6 0 0.739415 1.123918 0.075098 7 1 0 0.802695 -1.566638 -1.294280 8 1 0 2.612935 0.022945 0.136421 9 1 0 -1.722649 -0.594310 -1.178435 10 1 0 -2.427710 -0.310955 0.424109 11 1 0 -1.040532 1.663439 -1.006968 12 1 0 -1.221666 1.664532 0.761663 13 1 0 1.150091 2.122304 0.206690 14 1 0 -0.329961 -1.086633 1.567014 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7605926 4.6249154 2.9101349 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 134.2229381674 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-19-cyclohexadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000496 -0.000206 0.002176 Ang= -0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.123176219091 A.U. after 13 cycles NFock= 12 Conv=0.24D-08 -V/T= 1.0063 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 -0.000187854 0.000693551 0.000242100 2 6 0.000184092 0.000411887 -0.000232895 3 6 -0.000004599 -0.000510236 -0.000147872 4 6 -0.000134894 -0.000292325 0.000402109 5 6 -0.000064687 0.000230932 -0.000232432 6 6 0.000331375 -0.000110022 -0.000428471 7 1 0.000130682 0.000032140 0.000152501 8 1 -0.000132529 -0.000146689 -0.000000553 9 1 -0.000083828 0.000028980 -0.000183257 10 1 0.000048987 0.000217634 -0.000027964 11 1 -0.000142415 -0.000064463 0.000153382 12 1 0.000083708 -0.000172234 0.000137160 13 1 -0.000006182 -0.000126645 0.000159521 14 1 -0.000021856 -0.000192510 0.000006673 ------------------------------------------------------------------- Cartesian Forces: Max 0.000693551 RMS 0.000226374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000599608 RMS 0.000134493 Search for a local minimum. Step number 12 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 DE= -8.45D-06 DEPred=-1.15D-05 R= 7.34D-01 TightC=F SS= 1.41D+00 RLast= 5.96D-02 DXNew= 4.0363D+00 1.7887D-01 Trust test= 7.34D-01 RLast= 5.96D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00161 0.00766 0.00903 0.01416 0.01818 Eigenvalues --- 0.02146 0.03067 0.04787 0.05290 0.05621 Eigenvalues --- 0.06507 0.06835 0.07223 0.09716 0.10773 Eigenvalues --- 0.11889 0.13409 0.14108 0.16051 0.16232 Eigenvalues --- 0.19300 0.21990 0.27656 0.29690 0.30148 Eigenvalues --- 0.30490 0.31079 0.31361 0.31392 0.31438 Eigenvalues --- 0.31473 0.31599 0.31765 0.33844 0.53780 Eigenvalues --- 0.72783 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-2.22846439D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.79521 0.23520 -0.03041 Iteration 1 RMS(Cart)= 0.00124426 RMS(Int)= 0.00000226 Iteration 2 RMS(Cart)= 0.00000209 RMS(Int)= 0.00000095 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77453 0.00013 -0.00015 0.00076 0.00061 2.77515 R2 2.56628 -0.00049 -0.00014 -0.00067 -0.00081 2.56548 R3 2.03412 0.00017 0.00015 0.00031 0.00046 2.03458 R4 2.59327 -0.00060 0.00044 -0.00100 -0.00055 2.59271 R5 2.03654 0.00013 -0.00021 0.00059 0.00039 2.03693 R6 2.81096 0.00024 -0.00026 0.00105 0.00079 2.81175 R7 2.05566 -0.00009 0.00017 -0.00028 -0.00011 2.05555 R8 3.00496 -0.00003 0.00033 -0.00075 -0.00042 3.00454 R9 2.08334 -0.00020 -0.00004 -0.00036 -0.00040 2.08294 R10 2.07589 0.00022 -0.00005 0.00065 0.00059 2.07648 R11 2.88913 -0.00017 -0.00018 -0.00009 -0.00028 2.88885 R12 2.08817 0.00019 0.00006 0.00046 0.00053 2.08869 R13 2.09131 -0.00023 -0.00008 -0.00042 -0.00050 2.09081 R14 2.05515 0.00000 0.00009 -0.00005 0.00004 2.05519 A1 1.90911 0.00011 0.00065 0.00011 0.00076 1.90987 A2 2.16864 0.00001 -0.00026 -0.00002 -0.00027 2.16837 A3 2.20109 -0.00013 -0.00043 -0.00019 -0.00062 2.20048 A4 1.86995 -0.00007 -0.00048 0.00019 -0.00029 1.86965 A5 2.07943 0.00010 0.00046 -0.00093 -0.00048 2.07896 A6 2.19842 -0.00006 -0.00002 -0.00132 -0.00134 2.19709 A7 1.96329 -0.00013 0.00049 -0.00088 -0.00038 1.96291 A8 2.12343 -0.00006 -0.00092 0.00018 -0.00074 2.12269 A9 2.03116 0.00017 -0.00026 0.00077 0.00051 2.03167 A10 1.71091 0.00008 -0.00024 0.00113 0.00089 1.71180 A11 2.00162 -0.00009 -0.00029 -0.00001 -0.00030 2.00133 A12 2.00584 0.00003 0.00056 -0.00098 -0.00042 2.00541 A13 1.93008 0.00003 -0.00021 0.00028 0.00006 1.93014 A14 1.93782 -0.00009 -0.00013 -0.00015 -0.00028 1.93754 A15 1.87409 0.00003 0.00024 -0.00015 0.00010 1.87419 A16 2.04023 -0.00013 -0.00019 -0.00037 -0.00056 2.03967 A17 1.89593 0.00009 -0.00008 0.00046 0.00038 1.89631 A18 1.87412 0.00005 -0.00027 0.00065 0.00038 1.87450 A19 1.89355 -0.00003 0.00029 -0.00116 -0.00088 1.89267 A20 1.88547 0.00006 0.00023 0.00056 0.00079 1.88625 A21 1.86751 -0.00003 0.00003 -0.00010 -0.00007 1.86744 A22 2.18439 0.00006 0.00008 -0.00002 0.00006 2.18446 A23 2.11878 -0.00005 -0.00033 0.00019 -0.00014 2.11864 A24 1.97973 -0.00001 0.00018 -0.00024 -0.00006 1.97967 D1 -0.80688 -0.00010 0.00076 0.00016 0.00093 -0.80595 D2 1.83048 -0.00018 0.00066 -0.00369 -0.00303 1.82745 D3 2.42945 0.00001 0.00121 0.00117 0.00238 2.43183 D4 -1.21638 -0.00007 0.00111 -0.00269 -0.00158 -1.21796 D5 0.08380 -0.00008 0.00050 -0.00265 -0.00215 0.08165 D6 -3.03067 0.00008 0.00351 0.00022 0.00373 -3.02693 D7 3.12846 -0.00018 0.00005 -0.00366 -0.00361 3.12485 D8 0.01400 -0.00002 0.00306 -0.00079 0.00227 0.01627 D9 1.52156 -0.00007 -0.00046 -0.00062 -0.00108 1.52048 D10 -1.01108 -0.00009 0.00071 -0.00097 -0.00027 -1.01134 D11 -1.07163 -0.00004 -0.00051 0.00338 0.00287 -1.06876 D12 2.67892 -0.00006 0.00066 0.00303 0.00368 2.68261 D13 -1.15297 -0.00005 -0.00089 0.00115 0.00026 -1.15271 D14 0.89089 0.00000 -0.00139 0.00213 0.00074 0.89163 D15 3.07560 -0.00001 -0.00081 0.00104 0.00023 3.07583 D16 1.41409 -0.00011 -0.00226 0.00130 -0.00096 1.41313 D17 -2.82523 -0.00006 -0.00277 0.00229 -0.00048 -2.82571 D18 -0.64053 -0.00006 -0.00219 0.00120 -0.00099 -0.64151 D19 0.33622 -0.00003 0.00113 -0.00221 -0.00107 0.33515 D20 2.48497 -0.00009 0.00132 -0.00366 -0.00234 2.48263 D21 -1.78425 -0.00005 0.00117 -0.00320 -0.00203 -1.78628 D22 -1.76221 0.00002 0.00167 -0.00288 -0.00122 -1.76343 D23 0.38654 -0.00004 0.00185 -0.00434 -0.00249 0.38405 D24 2.40050 -0.00001 0.00170 -0.00388 -0.00217 2.39833 D25 2.44245 0.00001 0.00159 -0.00279 -0.00120 2.44125 D26 -1.69199 -0.00004 0.00177 -0.00424 -0.00247 -1.69446 D27 0.32198 -0.00001 0.00163 -0.00378 -0.00215 0.31982 D28 0.12969 0.00003 -0.00135 0.00362 0.00227 0.13196 D29 -3.03714 -0.00011 -0.00417 0.00096 -0.00321 -3.04034 D30 -2.02028 0.00003 -0.00135 0.00424 0.00289 -2.01739 D31 1.09608 -0.00012 -0.00417 0.00158 -0.00259 1.09349 D32 2.24421 0.00005 -0.00165 0.00467 0.00301 2.24722 D33 -0.92262 -0.00009 -0.00447 0.00200 -0.00247 -0.92508 Item Value Threshold Converged? Maximum Force 0.000600 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.004345 0.001800 NO RMS Displacement 0.001245 0.001200 NO Predicted change in Energy=-2.855029D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.813643 -1.043562 2.489951 2 6 0 4.251460 -0.962581 2.777616 3 6 0 4.632362 0.338974 2.569606 4 6 0 4.446242 1.186035 3.778631 5 6 0 2.858883 1.129246 3.849046 6 6 0 2.173967 -0.007490 3.090302 7 1 0 4.681013 -1.639076 3.498515 8 1 0 2.345930 -1.858765 1.964718 9 1 0 4.890049 0.775882 4.700449 10 1 0 4.799335 2.221594 3.676859 11 1 0 2.553846 1.075086 4.910028 12 1 0 2.475510 2.087675 3.450827 13 1 0 1.088725 0.063468 3.092458 14 1 0 4.488630 0.828697 1.609027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468545 0.000000 3 C 2.285932 1.372005 0.000000 4 C 3.049127 2.378344 1.487916 0.000000 5 C 2.563256 2.731843 2.325236 1.589935 0.000000 6 C 1.357591 2.307802 2.536704 2.657355 1.528715 7 H 2.204294 1.077895 2.185846 2.848655 3.332663 8 H 1.076653 2.257210 3.228578 4.119757 3.569597 9 H 3.536685 2.669706 2.190384 1.102242 2.230558 10 H 4.001621 3.353770 2.190467 1.098825 2.233434 11 H 3.226909 3.403110 3.215535 2.207608 1.105290 12 H 3.292759 3.593225 2.913162 2.191847 1.106408 13 H 2.136322 3.339879 3.592581 3.606094 2.200402 14 H 2.662135 2.151866 1.087750 2.199242 2.786411 6 7 8 9 10 6 C 0.000000 7 H 3.018940 0.000000 8 H 2.173414 2.802394 0.000000 9 H 3.253206 2.705617 4.571447 0.000000 10 H 3.493626 3.866598 5.059640 1.773711 0.000000 11 H 2.151205 3.726109 4.162399 2.364592 2.806673 12 H 2.147236 4.330727 4.218969 3.018668 2.338630 13 H 1.087561 3.996007 2.558777 4.188465 4.332166 14 H 2.872464 3.114014 3.455450 3.117822 2.512494 11 12 13 14 11 H 0.000000 12 H 1.777847 0.000000 13 H 2.544310 2.479721 0.000000 14 H 3.834150 3.004979 3.787545 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.540772 0.029093 0.035244 2 6 0 0.736827 -1.152762 -0.301674 3 6 0 -0.389268 -1.111828 0.481034 4 6 0 -1.483708 -0.316637 -0.138456 5 6 0 -0.780849 1.108591 -0.087407 6 6 0 0.738981 1.123847 0.076467 7 1 0 0.800652 -1.564478 -1.295795 8 1 0 2.612848 0.024298 0.134291 9 1 0 -1.722249 -0.594167 -1.178174 10 1 0 -2.427317 -0.311008 0.424558 11 1 0 -1.038846 1.663114 -1.008063 12 1 0 -1.223104 1.665453 0.760209 13 1 0 1.150027 2.122513 0.204909 14 1 0 -0.328545 -1.087554 1.566816 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7581683 4.6270064 2.9104753 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 134.2254565332 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-19-cyclohexadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000092 -0.000032 -0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.123173177159 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 1.0063 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 0.000076370 0.000150855 -0.000030297 2 6 -0.000108459 0.000291007 0.000050983 3 6 -0.000108338 -0.000155538 -0.000075765 4 6 0.000012085 -0.000136470 0.000149485 5 6 -0.000016819 0.000122888 -0.000196296 6 6 0.000092821 -0.000027431 0.000070702 7 1 0.000103771 -0.000047437 0.000018632 8 1 -0.000043547 -0.000061739 -0.000031464 9 1 -0.000039473 0.000007605 -0.000103492 10 1 0.000020806 0.000078219 -0.000016608 11 1 -0.000071142 -0.000018254 0.000069505 12 1 0.000046318 -0.000093201 0.000079489 13 1 -0.000024232 -0.000023216 0.000008496 14 1 0.000059840 -0.000087288 0.000006631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291007 RMS 0.000092409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000245322 RMS 0.000050327 Search for a local minimum. Step number 13 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 DE= -3.04D-06 DEPred=-2.86D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.31D-02 DXNew= 4.0363D+00 3.9421D-02 Trust test= 1.07D+00 RLast= 1.31D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00179 0.00748 0.00981 0.01415 0.02072 Eigenvalues --- 0.02181 0.03149 0.04991 0.05204 0.05623 Eigenvalues --- 0.06467 0.06817 0.07226 0.09533 0.10697 Eigenvalues --- 0.11875 0.12464 0.13937 0.15973 0.16215 Eigenvalues --- 0.19255 0.21823 0.27653 0.29545 0.29905 Eigenvalues --- 0.30249 0.30954 0.31096 0.31373 0.31397 Eigenvalues --- 0.31471 0.31488 0.31791 0.33182 0.52762 Eigenvalues --- 0.68521 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-3.69373651D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.11648 -0.10150 -0.04860 0.03362 Iteration 1 RMS(Cart)= 0.00077886 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77515 -0.00005 0.00011 -0.00015 -0.00004 2.77511 R2 2.56548 -0.00006 -0.00010 -0.00011 -0.00021 2.56527 R3 2.03458 0.00008 0.00007 0.00025 0.00033 2.03490 R4 2.59271 -0.00025 -0.00017 -0.00015 -0.00032 2.59239 R5 2.03693 0.00008 0.00003 0.00039 0.00042 2.03734 R6 2.81175 0.00002 0.00010 0.00021 0.00031 2.81206 R7 2.05555 -0.00005 0.00001 -0.00022 -0.00021 2.05534 R8 3.00454 0.00000 0.00001 -0.00005 -0.00004 3.00450 R9 2.08294 -0.00011 -0.00008 -0.00033 -0.00041 2.08253 R10 2.07648 0.00008 0.00008 0.00027 0.00035 2.07683 R11 2.88885 -0.00007 -0.00007 0.00002 -0.00005 2.88880 R12 2.08869 0.00009 0.00008 0.00029 0.00038 2.08907 R13 2.09081 -0.00013 -0.00011 -0.00037 -0.00047 2.09033 R14 2.05519 0.00002 0.00001 0.00009 0.00010 2.05529 A1 1.90987 -0.00001 0.00011 -0.00036 -0.00025 1.90962 A2 2.16837 0.00001 -0.00002 0.00017 0.00015 2.16852 A3 2.20048 -0.00001 -0.00013 0.00016 0.00003 2.20051 A4 1.86965 0.00002 -0.00009 0.00027 0.00017 1.86983 A5 2.07896 0.00004 0.00005 0.00058 0.00063 2.07959 A6 2.19709 -0.00002 -0.00017 0.00028 0.00010 2.19719 A7 1.96291 -0.00006 0.00002 -0.00053 -0.00051 1.96240 A8 2.12269 -0.00002 -0.00012 0.00036 0.00024 2.12292 A9 2.03167 0.00009 0.00017 0.00086 0.00102 2.03269 A10 1.71180 0.00002 0.00005 0.00030 0.00035 1.71215 A11 2.00133 -0.00003 -0.00005 -0.00034 -0.00039 2.00094 A12 2.00541 0.00001 0.00000 -0.00010 -0.00009 2.00532 A13 1.93014 0.00001 -0.00002 0.00001 -0.00001 1.93013 A14 1.93754 -0.00002 -0.00001 0.00003 0.00002 1.93756 A15 1.87419 0.00001 0.00003 0.00012 0.00014 1.87433 A16 2.03967 -0.00005 -0.00010 0.00003 -0.00007 2.03960 A17 1.89631 0.00004 0.00010 0.00015 0.00025 1.89656 A18 1.87450 0.00001 0.00001 0.00017 0.00018 1.87469 A19 1.89267 -0.00002 -0.00008 -0.00051 -0.00059 1.89208 A20 1.88625 0.00004 0.00008 0.00040 0.00049 1.88674 A21 1.86744 -0.00002 0.00000 -0.00026 -0.00027 1.86717 A22 2.18446 0.00000 0.00005 0.00000 0.00005 2.18450 A23 2.11864 -0.00002 -0.00004 -0.00005 -0.00010 2.11855 A24 1.97967 0.00002 0.00000 0.00003 0.00003 1.97971 D1 -0.80595 -0.00008 0.00013 -0.00157 -0.00144 -0.80739 D2 1.82745 -0.00003 -0.00029 0.00039 0.00010 1.82755 D3 2.43183 -0.00004 0.00053 -0.00124 -0.00070 2.43112 D4 -1.21796 0.00000 0.00012 0.00072 0.00083 -1.21712 D5 0.08165 0.00000 -0.00009 0.00157 0.00148 0.08313 D6 -3.02693 0.00001 -0.00021 0.00212 0.00192 -3.02502 D7 3.12485 -0.00003 -0.00049 0.00123 0.00074 3.12559 D8 0.01627 -0.00002 -0.00061 0.00178 0.00117 0.01744 D9 1.52048 0.00004 -0.00012 0.00027 0.00015 1.52062 D10 -1.01134 -0.00001 -0.00030 -0.00111 -0.00141 -1.01275 D11 -1.06876 -0.00003 0.00025 -0.00197 -0.00172 -1.07048 D12 2.68261 -0.00009 0.00007 -0.00335 -0.00329 2.67932 D13 -1.15271 -0.00002 -0.00013 0.00060 0.00047 -1.15224 D14 0.89163 -0.00001 -0.00014 0.00064 0.00050 0.89214 D15 3.07583 -0.00001 -0.00014 0.00042 0.00028 3.07611 D16 1.41313 -0.00001 -0.00006 0.00175 0.00168 1.41482 D17 -2.82571 0.00000 -0.00007 0.00179 0.00172 -2.82399 D18 -0.64151 0.00000 -0.00008 0.00157 0.00149 -0.64002 D19 0.33515 0.00000 0.00006 0.00018 0.00024 0.33539 D20 2.48263 -0.00003 -0.00004 -0.00036 -0.00040 2.48222 D21 -1.78628 -0.00002 0.00001 -0.00050 -0.00049 -1.78677 D22 -1.76343 0.00003 0.00010 0.00041 0.00051 -1.76292 D23 0.38405 0.00000 0.00000 -0.00013 -0.00014 0.38391 D24 2.39833 0.00000 0.00005 -0.00028 -0.00023 2.39810 D25 2.44125 0.00001 0.00009 0.00024 0.00032 2.44157 D26 -1.69446 -0.00002 -0.00002 -0.00030 -0.00032 -1.69478 D27 0.31982 -0.00001 0.00003 -0.00045 -0.00041 0.31941 D28 0.13196 -0.00001 -0.00003 -0.00110 -0.00112 0.13084 D29 -3.04034 -0.00002 0.00008 -0.00161 -0.00153 -3.04187 D30 -2.01739 -0.00002 -0.00002 -0.00090 -0.00091 -2.01830 D31 1.09349 -0.00002 0.00009 -0.00141 -0.00132 1.09217 D32 2.24722 0.00000 -0.00002 -0.00053 -0.00055 2.24668 D33 -0.92508 -0.00001 0.00009 -0.00105 -0.00095 -0.92603 Item Value Threshold Converged? Maximum Force 0.000245 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.004272 0.001800 NO RMS Displacement 0.000779 0.001200 YES Predicted change in Energy=-5.675942D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.813474 -1.043092 2.489628 2 6 0 4.251137 -0.962246 2.777990 3 6 0 4.632599 0.338886 2.569485 4 6 0 4.446028 1.186144 3.778502 5 6 0 2.858685 1.129471 3.848952 6 6 0 2.173809 -0.007523 3.090610 7 1 0 4.681139 -1.639214 3.498508 8 1 0 2.345731 -1.858270 1.964028 9 1 0 4.889728 0.775906 4.700074 10 1 0 4.799271 2.221841 3.676661 11 1 0 2.553360 1.075026 4.910044 12 1 0 2.475280 2.087800 3.451222 13 1 0 1.088463 0.062577 3.093969 14 1 0 4.490891 0.827877 1.608360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468525 0.000000 3 C 2.285926 1.371835 0.000000 4 C 3.048922 2.377938 1.488079 0.000000 5 C 2.563169 2.731513 2.325689 1.589915 0.000000 6 C 1.357481 2.307492 2.537167 2.657256 1.528689 7 H 2.204853 1.078116 2.185937 2.848916 3.333132 8 H 1.076825 2.257424 3.228596 4.119710 3.569685 9 H 3.536334 2.668966 2.190094 1.102026 2.230371 10 H 4.001528 3.353576 2.190694 1.099009 2.233569 11 H 3.226840 3.402731 3.216109 2.207923 1.105488 12 H 3.292647 3.593006 2.913792 2.191789 1.106157 13 H 2.136210 3.339553 3.593373 3.606138 2.200443 14 H 2.662872 2.151757 1.087637 2.199974 2.788423 6 7 8 9 10 6 C 0.000000 7 H 3.019189 0.000000 8 H 2.173478 2.802989 0.000000 9 H 3.252745 2.705564 4.571296 0.000000 10 H 3.493790 3.866968 5.059671 1.773778 0.000000 11 H 2.150886 3.726524 4.162493 2.364778 2.807229 12 H 2.147395 4.331130 4.219004 3.018320 2.338744 13 H 1.087613 3.995882 2.558739 4.187843 4.332672 14 H 2.874687 3.113743 3.455950 3.117767 2.513186 11 12 13 14 11 H 0.000000 12 H 1.777630 0.000000 13 H 2.543444 2.480407 0.000000 14 H 3.836173 3.007695 3.790677 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.540662 0.028653 0.035739 2 6 0 0.736208 -1.152544 -0.302185 3 6 0 -0.389586 -1.112232 0.480691 4 6 0 -1.483703 -0.316021 -0.138449 5 6 0 -0.780472 1.108986 -0.086960 6 6 0 0.739386 1.123666 0.076464 7 1 0 0.800250 -1.564669 -1.296361 8 1 0 2.612877 0.023394 0.135137 9 1 0 -1.722107 -0.593176 -1.178069 10 1 0 -2.427468 -0.310336 0.424664 11 1 0 -1.037955 1.664051 -1.007671 12 1 0 -1.222657 1.665892 0.760337 13 1 0 1.151015 2.122297 0.203743 14 1 0 -0.328935 -1.090504 1.566418 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7573198 4.6276010 2.9104464 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 134.2241480821 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-19-cyclohexadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000156 0.000007 0.000163 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.123172727766 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 1.0063 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 0.000099382 -0.000044440 -0.000032082 2 6 -0.000041687 -0.000018272 -0.000020467 3 6 0.000003016 0.000062137 0.000007961 4 6 0.000010307 -0.000066265 -0.000013713 5 6 -0.000005637 -0.000008373 -0.000051223 6 6 -0.000001635 0.000075794 0.000081120 7 1 -0.000017210 0.000051271 -0.000002870 8 1 0.000000443 0.000000166 0.000013825 9 1 -0.000000033 -0.000009791 -0.000000697 10 1 -0.000014987 -0.000010716 -0.000012817 11 1 -0.000007201 0.000006986 0.000014198 12 1 0.000009365 -0.000019503 0.000009861 13 1 -0.000006364 0.000009077 -0.000028008 14 1 -0.000027760 -0.000028071 0.000034912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099382 RMS 0.000033566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070281 RMS 0.000019822 Search for a local minimum. Step number 14 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 DE= -4.49D-07 DEPred=-5.68D-07 R= 7.92D-01 Trust test= 7.92D-01 RLast= 6.94D-03 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00182 0.00820 0.01217 0.01483 0.02007 Eigenvalues --- 0.02139 0.03155 0.04944 0.05441 0.05575 Eigenvalues --- 0.06333 0.06716 0.07243 0.09223 0.10371 Eigenvalues --- 0.11296 0.11939 0.13979 0.15903 0.16199 Eigenvalues --- 0.19180 0.21671 0.27437 0.28223 0.30001 Eigenvalues --- 0.30357 0.30780 0.31138 0.31371 0.31428 Eigenvalues --- 0.31472 0.31490 0.31857 0.36317 0.50455 Eigenvalues --- 0.68568 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-6.74450982D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.76288 0.32592 -0.06925 -0.04621 0.02666 Iteration 1 RMS(Cart)= 0.00045687 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77511 -0.00007 0.00010 -0.00027 -0.00017 2.77494 R2 2.56527 0.00006 -0.00002 0.00019 0.00017 2.56544 R3 2.03490 -0.00001 -0.00003 0.00006 0.00003 2.03493 R4 2.59239 -0.00003 -0.00007 -0.00008 -0.00015 2.59224 R5 2.03734 -0.00004 -0.00007 0.00004 -0.00003 2.03731 R6 2.81206 -0.00006 0.00001 -0.00015 -0.00014 2.81192 R7 2.05534 -0.00004 0.00005 -0.00019 -0.00014 2.05520 R8 3.00450 -0.00002 0.00000 -0.00007 -0.00007 3.00443 R9 2.08253 0.00000 0.00004 -0.00009 -0.00004 2.08248 R10 2.07683 -0.00001 -0.00002 0.00003 0.00001 2.07684 R11 2.88880 -0.00005 -0.00003 -0.00011 -0.00014 2.88866 R12 2.08907 0.00002 -0.00003 0.00010 0.00008 2.08915 R13 2.09033 -0.00002 0.00003 -0.00014 -0.00010 2.09023 R14 2.05529 0.00001 -0.00002 0.00005 0.00003 2.05532 A1 1.90962 0.00000 0.00012 -0.00012 0.00000 1.90962 A2 2.16852 0.00001 -0.00004 0.00005 0.00001 2.16853 A3 2.20051 0.00000 -0.00009 0.00007 -0.00002 2.20048 A4 1.86983 0.00001 -0.00009 0.00004 -0.00005 1.86978 A5 2.07959 0.00001 -0.00013 0.00011 -0.00002 2.07957 A6 2.19719 -0.00002 -0.00016 -0.00012 -0.00028 2.19691 A7 1.96240 -0.00001 0.00012 -0.00043 -0.00031 1.96209 A8 2.12292 -0.00001 -0.00011 0.00000 -0.00011 2.12282 A9 2.03269 0.00002 -0.00010 0.00023 0.00012 2.03281 A10 1.71215 0.00001 -0.00004 -0.00005 -0.00008 1.71206 A11 2.00094 0.00000 0.00007 -0.00007 0.00000 2.00093 A12 2.00532 -0.00001 0.00000 -0.00007 -0.00007 2.00525 A13 1.93013 0.00001 0.00000 0.00013 0.00012 1.93025 A14 1.93756 -0.00002 -0.00001 -0.00012 -0.00013 1.93743 A15 1.87433 0.00001 -0.00002 0.00016 0.00014 1.87447 A16 2.03960 -0.00001 -0.00005 -0.00008 -0.00013 2.03947 A17 1.89656 0.00001 0.00002 0.00010 0.00012 1.89668 A18 1.87469 0.00000 -0.00002 0.00001 -0.00002 1.87467 A19 1.89208 0.00000 0.00007 -0.00007 0.00000 1.89208 A20 1.88674 0.00001 -0.00006 0.00015 0.00009 1.88683 A21 1.86717 0.00000 0.00006 -0.00012 -0.00006 1.86712 A22 2.18450 -0.00001 0.00002 -0.00006 -0.00004 2.18446 A23 2.11855 0.00000 0.00000 -0.00001 -0.00001 2.11854 A24 1.97971 0.00001 -0.00002 0.00008 0.00006 1.97977 D1 -0.80739 0.00000 0.00041 -0.00019 0.00022 -0.80717 D2 1.82755 -0.00001 -0.00027 -0.00018 -0.00045 1.82710 D3 2.43112 0.00000 0.00052 -0.00011 0.00041 2.43153 D4 -1.21712 -0.00001 -0.00016 -0.00010 -0.00026 -1.21738 D5 0.08313 -0.00001 -0.00044 0.00008 -0.00037 0.08276 D6 -3.02502 -0.00002 -0.00075 -0.00007 -0.00082 -3.02584 D7 3.12559 -0.00001 -0.00055 0.00000 -0.00056 3.12503 D8 0.01744 -0.00002 -0.00086 -0.00015 -0.00101 0.01643 D9 1.52062 0.00002 -0.00011 0.00042 0.00031 1.52093 D10 -1.01275 0.00001 0.00008 0.00068 0.00075 -1.01200 D11 -1.07048 0.00002 0.00062 0.00031 0.00093 -1.06955 D12 2.67932 0.00001 0.00081 0.00057 0.00138 2.68070 D13 -1.15224 -0.00002 -0.00017 -0.00048 -0.00066 -1.15289 D14 0.89214 0.00000 -0.00017 -0.00039 -0.00056 0.89158 D15 3.07611 0.00000 -0.00014 -0.00028 -0.00042 3.07569 D16 1.41482 -0.00003 -0.00036 -0.00080 -0.00116 1.41366 D17 -2.82399 -0.00001 -0.00035 -0.00071 -0.00106 -2.82505 D18 -0.64002 0.00000 -0.00032 -0.00060 -0.00092 -0.64094 D19 0.33539 0.00001 -0.00006 0.00057 0.00052 0.33591 D20 2.48222 0.00001 0.00001 0.00051 0.00052 2.48274 D21 -1.78677 0.00001 0.00008 0.00043 0.00051 -1.78627 D22 -1.76292 0.00000 -0.00011 0.00063 0.00052 -1.76241 D23 0.38391 0.00000 -0.00005 0.00057 0.00052 0.38443 D24 2.39810 0.00000 0.00002 0.00049 0.00051 2.39860 D25 2.44157 0.00000 -0.00008 0.00042 0.00035 2.44192 D26 -1.69478 0.00000 -0.00001 0.00036 0.00035 -1.69443 D27 0.31941 0.00000 0.00006 0.00028 0.00034 0.31975 D28 0.13084 0.00000 0.00030 -0.00035 -0.00005 0.13079 D29 -3.04187 0.00001 0.00059 -0.00021 0.00038 -3.04149 D30 -2.01830 0.00000 0.00026 -0.00037 -0.00011 -2.01841 D31 1.09217 0.00000 0.00055 -0.00023 0.00031 1.09249 D32 2.24668 0.00000 0.00019 -0.00028 -0.00009 2.24659 D33 -0.92603 0.00000 0.00047 -0.00014 0.00033 -0.92570 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.002111 0.001800 NO RMS Displacement 0.000457 0.001200 YES Predicted change in Energy=-1.391053D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.813669 -1.043158 2.489724 2 6 0 4.251270 -0.962069 2.777864 3 6 0 4.632401 0.339061 2.569270 4 6 0 4.446068 1.185822 3.778584 5 6 0 2.858746 1.129481 3.848898 6 6 0 2.173915 -0.007454 3.090582 7 1 0 4.681343 -1.638530 3.498791 8 1 0 2.345921 -1.858607 1.964518 9 1 0 4.889727 0.775127 4.699944 10 1 0 4.799410 2.221520 3.677033 11 1 0 2.553179 1.075197 4.909971 12 1 0 2.475607 2.087815 3.451073 13 1 0 1.088566 0.062901 3.093404 14 1 0 4.489774 0.828075 1.608375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468434 0.000000 3 C 2.285747 1.371754 0.000000 4 C 3.048646 2.377566 1.488007 0.000000 5 C 2.563152 2.731450 2.325525 1.589878 0.000000 6 C 1.357571 2.307485 2.536926 2.657054 1.528613 7 H 2.204743 1.078099 2.185696 2.847912 3.332615 8 H 1.076841 2.257358 3.228538 4.119466 3.569671 9 H 3.535711 2.668308 2.190009 1.102002 2.230411 10 H 4.001374 3.353237 2.190590 1.099014 2.233442 11 H 3.226900 3.402917 3.216199 2.208009 1.105528 12 H 3.292639 3.592767 2.913327 2.191705 1.106103 13 H 2.136300 3.339585 3.593014 3.606001 2.200432 14 H 2.662258 2.151559 1.087565 2.199931 2.787659 6 7 8 9 10 6 C 0.000000 7 H 3.018980 0.000000 8 H 2.173563 2.802967 0.000000 9 H 3.252402 2.704058 4.570564 0.000000 10 H 3.493633 3.865966 5.059620 1.773853 0.000000 11 H 2.150849 3.726234 4.162434 2.365081 2.807088 12 H 2.147352 4.330495 4.219113 3.018411 2.338588 13 H 1.087630 3.995905 2.558813 4.187728 4.332508 14 H 2.873717 3.113601 3.455605 3.117782 2.513346 11 12 13 14 11 H 0.000000 12 H 1.777581 0.000000 13 H 2.543571 2.480340 0.000000 14 H 3.835623 3.006550 3.789329 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.540599 0.028677 0.035512 2 6 0 0.736169 -1.152540 -0.302002 3 6 0 -0.389412 -1.112030 0.481028 4 6 0 -1.483461 -0.316256 -0.138621 5 6 0 -0.780589 1.108880 -0.086955 6 6 0 0.739199 1.123704 0.076403 7 1 0 0.799600 -1.564483 -1.296275 8 1 0 2.612879 0.023551 0.134386 9 1 0 -1.721413 -0.593663 -1.178252 10 1 0 -2.427362 -0.310643 0.424275 11 1 0 -1.038186 1.664141 -1.007564 12 1 0 -1.222870 1.665518 0.760397 13 1 0 1.150750 2.122319 0.204205 14 1 0 -0.328430 -1.089348 1.566644 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7576776 4.6282420 2.9108983 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 134.2285680633 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-19-cyclohexadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000046 -0.000018 -0.000045 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.123172632160 A.U. after 11 cycles NFock= 10 Conv=0.22D-08 -V/T= 1.0063 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 -0.000024548 -0.000012071 0.000006470 2 6 -0.000027716 -0.000089144 0.000018835 3 6 0.000023520 0.000069990 -0.000014886 4 6 0.000020863 0.000034269 0.000001409 5 6 -0.000010787 -0.000013987 -0.000001117 6 6 -0.000000929 -0.000013593 -0.000002960 7 1 0.000002501 0.000008148 -0.000014012 8 1 0.000000582 0.000017225 0.000005490 9 1 0.000003455 -0.000004629 0.000012044 10 1 -0.000004065 -0.000005077 0.000002082 11 1 0.000004248 0.000006722 0.000000957 12 1 -0.000004160 0.000005869 0.000000204 13 1 0.000004473 -0.000008000 -0.000008408 14 1 0.000012563 0.000004278 -0.000006110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089144 RMS 0.000021246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086316 RMS 0.000012749 Search for a local minimum. Step number 15 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 DE= -9.56D-08 DEPred=-1.39D-07 R= 6.87D-01 Trust test= 6.87D-01 RLast= 3.62D-03 DXMaxT set to 2.40D+00 ITU= 0 0 1 1 1 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00183 0.00821 0.01351 0.01451 0.02138 Eigenvalues --- 0.02257 0.03145 0.04863 0.05451 0.05518 Eigenvalues --- 0.06419 0.06892 0.07241 0.09163 0.10241 Eigenvalues --- 0.11411 0.11911 0.13994 0.15817 0.16163 Eigenvalues --- 0.19431 0.21760 0.27691 0.28847 0.30099 Eigenvalues --- 0.30412 0.30722 0.31134 0.31392 0.31429 Eigenvalues --- 0.31474 0.31517 0.31888 0.36341 0.58372 Eigenvalues --- 0.70125 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.73602209D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.78410 0.18428 0.00950 0.01819 0.00394 Iteration 1 RMS(Cart)= 0.00013937 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77494 0.00001 0.00002 -0.00003 -0.00001 2.77493 R2 2.56544 -0.00002 -0.00002 -0.00002 -0.00004 2.56540 R3 2.03493 -0.00002 -0.00002 -0.00001 -0.00004 2.03490 R4 2.59224 0.00009 0.00006 0.00009 0.00015 2.59239 R5 2.03731 -0.00001 -0.00002 -0.00003 -0.00005 2.03727 R6 2.81192 0.00002 0.00000 0.00003 0.00003 2.81195 R7 2.05520 0.00001 0.00004 -0.00004 0.00000 2.05520 R8 3.00443 0.00002 0.00003 0.00002 0.00006 3.00449 R9 2.08248 0.00001 0.00003 0.00001 0.00004 2.08252 R10 2.07684 -0.00001 -0.00003 0.00000 -0.00002 2.07681 R11 2.88866 0.00002 0.00003 -0.00005 -0.00001 2.88865 R12 2.08915 0.00000 -0.00004 0.00003 -0.00001 2.08914 R13 2.09023 0.00001 0.00005 -0.00002 0.00002 2.09025 R14 2.05532 -0.00001 -0.00001 0.00000 -0.00001 2.05531 A1 1.90962 0.00000 0.00001 0.00003 0.00004 1.90966 A2 2.16853 0.00001 -0.00001 0.00003 0.00002 2.16855 A3 2.20048 -0.00001 0.00001 -0.00006 -0.00005 2.20043 A4 1.86978 0.00000 0.00000 0.00007 0.00007 1.86985 A5 2.07957 0.00000 0.00001 0.00003 0.00003 2.07960 A6 2.19691 0.00000 0.00009 -0.00016 -0.00007 2.19684 A7 1.96209 0.00000 0.00010 -0.00007 0.00003 1.96212 A8 2.12282 0.00000 0.00001 0.00002 0.00003 2.12284 A9 2.03281 0.00000 -0.00007 0.00013 0.00005 2.03287 A10 1.71206 -0.00001 -0.00002 0.00000 -0.00002 1.71204 A11 2.00093 0.00001 0.00001 -0.00001 0.00000 2.00093 A12 2.00525 0.00000 0.00004 0.00000 0.00004 2.00530 A13 1.93025 -0.00001 -0.00003 0.00000 -0.00003 1.93022 A14 1.93743 0.00001 0.00003 -0.00004 -0.00001 1.93742 A15 1.87447 0.00000 -0.00003 0.00004 0.00001 1.87448 A16 2.03947 0.00001 0.00004 0.00000 0.00003 2.03951 A17 1.89668 -0.00001 -0.00004 0.00001 -0.00003 1.89664 A18 1.87467 0.00000 -0.00002 0.00001 -0.00001 1.87467 A19 1.89208 0.00000 0.00004 0.00002 0.00006 1.89214 A20 1.88683 0.00000 -0.00005 0.00002 -0.00003 1.88680 A21 1.86712 0.00000 0.00002 -0.00006 -0.00004 1.86708 A22 2.18446 0.00001 0.00001 0.00002 0.00002 2.18449 A23 2.11854 -0.00002 0.00000 -0.00008 -0.00008 2.11846 A24 1.97977 0.00001 -0.00001 0.00007 0.00006 1.97983 D1 -0.80717 0.00001 -0.00001 0.00012 0.00011 -0.80706 D2 1.82710 0.00000 0.00018 -0.00004 0.00014 1.82724 D3 2.43153 0.00000 -0.00009 0.00014 0.00005 2.43158 D4 -1.21738 0.00000 0.00009 -0.00002 0.00008 -1.21731 D5 0.08276 0.00000 0.00009 -0.00004 0.00005 0.08282 D6 -3.02584 0.00000 0.00009 -0.00015 -0.00006 -3.02590 D7 3.12503 0.00001 0.00018 -0.00006 0.00012 3.12516 D8 0.01643 0.00000 0.00018 -0.00017 0.00001 0.01644 D9 1.52093 -0.00001 -0.00006 -0.00010 -0.00015 1.52078 D10 -1.01200 0.00000 -0.00010 -0.00025 -0.00036 -1.01236 D11 -1.06955 -0.00001 -0.00022 -0.00001 -0.00023 -1.06978 D12 2.68070 0.00000 -0.00027 -0.00016 -0.00043 2.68027 D13 -1.15289 0.00001 0.00010 -0.00008 0.00002 -1.15288 D14 0.89158 0.00000 0.00006 -0.00009 -0.00003 0.89154 D15 3.07569 0.00001 0.00006 -0.00003 0.00002 3.07571 D16 1.41366 0.00001 0.00017 0.00003 0.00020 1.41386 D17 -2.82505 0.00000 0.00013 0.00002 0.00015 -2.82490 D18 -0.64094 0.00001 0.00013 0.00008 0.00021 -0.64074 D19 0.33591 0.00001 -0.00007 0.00024 0.00017 0.33608 D20 2.48274 0.00001 -0.00002 0.00027 0.00025 2.48300 D21 -1.78627 0.00000 -0.00002 0.00021 0.00019 -1.78607 D22 -1.76241 0.00000 -0.00006 0.00026 0.00019 -1.76221 D23 0.38443 0.00001 -0.00001 0.00029 0.00028 0.38471 D24 2.39860 0.00000 -0.00001 0.00023 0.00022 2.39882 D25 2.44192 0.00000 -0.00002 0.00023 0.00020 2.44213 D26 -1.69443 0.00000 0.00003 0.00026 0.00029 -1.69414 D27 0.31975 0.00000 0.00003 0.00020 0.00023 0.31998 D28 0.13079 0.00000 -0.00004 -0.00016 -0.00020 0.13059 D29 -3.04149 0.00000 -0.00004 -0.00006 -0.00010 -3.04159 D30 -2.01841 0.00000 -0.00005 -0.00019 -0.00023 -2.01865 D31 1.09249 0.00000 -0.00005 -0.00008 -0.00013 1.09236 D32 2.24659 0.00000 -0.00007 -0.00014 -0.00021 2.24638 D33 -0.92570 0.00001 -0.00007 -0.00003 -0.00011 -0.92581 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000496 0.001800 YES RMS Displacement 0.000139 0.001200 YES Predicted change in Energy=-1.818679D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4684 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3576 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0768 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3718 -DE/DX = 0.0001 ! ! R5 R(2,7) 1.0781 -DE/DX = 0.0 ! ! R6 R(3,4) 1.488 -DE/DX = 0.0 ! ! R7 R(3,14) 1.0876 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5899 -DE/DX = 0.0 ! ! R9 R(4,9) 1.102 -DE/DX = 0.0 ! ! R10 R(4,10) 1.099 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5286 -DE/DX = 0.0 ! ! R12 R(5,11) 1.1055 -DE/DX = 0.0 ! ! R13 R(5,12) 1.1061 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0876 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.4131 -DE/DX = 0.0 ! ! A2 A(2,1,8) 124.2476 -DE/DX = 0.0 ! ! A3 A(6,1,8) 126.0785 -DE/DX = 0.0 ! ! A4 A(1,2,3) 107.1304 -DE/DX = 0.0 ! ! A5 A(1,2,7) 119.1506 -DE/DX = 0.0 ! ! A6 A(3,2,7) 125.8738 -DE/DX = 0.0 ! ! A7 A(2,3,4) 112.4195 -DE/DX = 0.0 ! ! A8 A(2,3,14) 121.6284 -DE/DX = 0.0 ! ! A9 A(4,3,14) 116.4717 -DE/DX = 0.0 ! ! A10 A(3,4,5) 98.0941 -DE/DX = 0.0 ! ! A11 A(3,4,9) 114.6451 -DE/DX = 0.0 ! ! A12 A(3,4,10) 114.8925 -DE/DX = 0.0 ! ! A13 A(5,4,9) 110.5952 -DE/DX = 0.0 ! ! A14 A(5,4,10) 111.0065 -DE/DX = 0.0 ! ! A15 A(9,4,10) 107.3992 -DE/DX = 0.0 ! ! A16 A(4,5,6) 116.8531 -DE/DX = 0.0 ! ! A17 A(4,5,11) 108.6715 -DE/DX = 0.0 ! ! A18 A(4,5,12) 107.4107 -DE/DX = 0.0 ! ! A19 A(6,5,11) 108.4081 -DE/DX = 0.0 ! ! A20 A(6,5,12) 108.1074 -DE/DX = 0.0 ! ! A21 A(11,5,12) 106.9779 -DE/DX = 0.0 ! ! A22 A(1,6,5) 125.1606 -DE/DX = 0.0 ! ! A23 A(1,6,13) 121.3832 -DE/DX = 0.0 ! ! A24 A(5,6,13) 113.4325 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -46.2472 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 104.6853 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 139.3165 -DE/DX = 0.0 ! ! D4 D(8,1,2,7) -69.751 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 4.7421 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -173.3679 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.0513 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.9413 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 87.1429 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) -57.9834 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) -61.2808 -DE/DX = 0.0 ! ! D12 D(7,2,3,14) 153.5929 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -66.0559 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 51.0835 -DE/DX = 0.0 ! ! D15 D(2,3,4,10) 176.2238 -DE/DX = 0.0 ! ! D16 D(14,3,4,5) 80.9969 -DE/DX = 0.0 ! ! D17 D(14,3,4,9) -161.8636 -DE/DX = 0.0 ! ! D18 D(14,3,4,10) -36.7233 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 19.246 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 142.2507 -DE/DX = 0.0 ! ! D21 D(3,4,5,12) -102.3455 -DE/DX = 0.0 ! ! D22 D(9,4,5,6) -100.9785 -DE/DX = 0.0 ! ! D23 D(9,4,5,11) 22.0262 -DE/DX = 0.0 ! ! D24 D(9,4,5,12) 137.4299 -DE/DX = 0.0 ! ! D25 D(10,4,5,6) 139.9118 -DE/DX = 0.0 ! ! D26 D(10,4,5,11) -97.0835 -DE/DX = 0.0 ! ! D27 D(10,4,5,12) 18.3203 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) 7.4937 -DE/DX = 0.0 ! ! D29 D(4,5,6,13) -174.2648 -DE/DX = 0.0 ! ! D30 D(11,5,6,1) -115.6466 -DE/DX = 0.0 ! ! D31 D(11,5,6,13) 62.5948 -DE/DX = 0.0 ! ! D32 D(12,5,6,1) 128.7198 -DE/DX = 0.0 ! ! D33 D(12,5,6,13) -53.0387 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.813669 -1.043158 2.489724 2 6 0 4.251270 -0.962069 2.777864 3 6 0 4.632401 0.339061 2.569270 4 6 0 4.446068 1.185822 3.778584 5 6 0 2.858746 1.129481 3.848898 6 6 0 2.173915 -0.007454 3.090582 7 1 0 4.681343 -1.638530 3.498791 8 1 0 2.345921 -1.858607 1.964518 9 1 0 4.889727 0.775127 4.699944 10 1 0 4.799410 2.221520 3.677033 11 1 0 2.553179 1.075197 4.909971 12 1 0 2.475607 2.087815 3.451073 13 1 0 1.088566 0.062901 3.093404 14 1 0 4.489774 0.828075 1.608375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468434 0.000000 3 C 2.285747 1.371754 0.000000 4 C 3.048646 2.377566 1.488007 0.000000 5 C 2.563152 2.731450 2.325525 1.589878 0.000000 6 C 1.357571 2.307485 2.536926 2.657054 1.528613 7 H 2.204743 1.078099 2.185696 2.847912 3.332615 8 H 1.076841 2.257358 3.228538 4.119466 3.569671 9 H 3.535711 2.668308 2.190009 1.102002 2.230411 10 H 4.001374 3.353237 2.190590 1.099014 2.233442 11 H 3.226900 3.402917 3.216199 2.208009 1.105528 12 H 3.292639 3.592767 2.913327 2.191705 1.106103 13 H 2.136300 3.339585 3.593014 3.606001 2.200432 14 H 2.662258 2.151559 1.087565 2.199931 2.787659 6 7 8 9 10 6 C 0.000000 7 H 3.018980 0.000000 8 H 2.173563 2.802967 0.000000 9 H 3.252402 2.704058 4.570564 0.000000 10 H 3.493633 3.865966 5.059620 1.773853 0.000000 11 H 2.150849 3.726234 4.162434 2.365081 2.807088 12 H 2.147352 4.330495 4.219113 3.018411 2.338588 13 H 1.087630 3.995905 2.558813 4.187728 4.332508 14 H 2.873717 3.113601 3.455605 3.117782 2.513346 11 12 13 14 11 H 0.000000 12 H 1.777581 0.000000 13 H 2.543571 2.480340 0.000000 14 H 3.835623 3.006550 3.789329 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.540599 0.028677 0.035512 2 6 0 0.736169 -1.152540 -0.302002 3 6 0 -0.389412 -1.112030 0.481028 4 6 0 -1.483461 -0.316256 -0.138621 5 6 0 -0.780589 1.108880 -0.086955 6 6 0 0.739199 1.123704 0.076403 7 1 0 0.799600 -1.564483 -1.296275 8 1 0 2.612879 0.023551 0.134386 9 1 0 -1.721413 -0.593663 -1.178252 10 1 0 -2.427362 -0.310643 0.424275 11 1 0 -1.038186 1.664141 -1.007564 12 1 0 -1.222870 1.665518 0.760397 13 1 0 1.150750 2.122319 0.204205 14 1 0 -0.328430 -1.089348 1.566644 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7576776 4.6282420 2.9108983 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.09708 -0.95349 -0.92067 -0.78008 -0.74181 Alpha occ. eigenvalues -- -0.66458 -0.59754 -0.56043 -0.53096 -0.51263 Alpha occ. eigenvalues -- -0.49497 -0.45819 -0.44633 -0.43339 -0.36340 Alpha occ. eigenvalues -- -0.30156 Alpha virt. eigenvalues -- 0.00576 0.04774 0.13084 0.14796 0.17005 Alpha virt. eigenvalues -- 0.18143 0.19368 0.20738 0.21192 0.21968 Alpha virt. eigenvalues -- 0.22083 0.22505 0.22867 0.23070 0.23702 Alpha virt. eigenvalues -- 0.25011 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.09708 -0.95349 -0.92067 -0.78008 -0.74181 1 1 C 1S 0.34812 0.48092 0.05622 0.28926 -0.20288 2 1PX -0.14886 -0.04410 0.00229 0.12763 -0.10081 3 1PY 0.00622 0.03788 0.22123 0.18379 0.25191 4 1PZ -0.01093 -0.01354 0.01511 0.02948 0.10278 5 2 C 1S 0.36456 0.22438 -0.36949 -0.29326 -0.26206 6 1PX -0.07812 0.12591 0.11510 0.10222 -0.24042 7 1PY 0.11876 0.10348 0.03412 0.08601 -0.04359 8 1PZ 0.06876 0.01852 -0.05788 -0.01532 0.19222 9 3 C 1S 0.39016 -0.12442 -0.39523 -0.10120 0.39492 10 1PX 0.04706 0.19327 -0.08442 -0.25883 -0.06069 11 1PY 0.10609 -0.05590 0.02789 0.07288 0.00220 12 1PZ -0.08755 0.01339 0.06978 0.02528 0.16737 13 4 C 1S 0.34886 -0.46174 -0.08133 0.40654 -0.10050 14 1PX 0.11946 0.00657 -0.05016 -0.16516 0.13050 15 1PY 0.01709 -0.04092 0.16976 -0.09425 -0.17695 16 1PZ 0.02720 -0.01880 -0.02638 -0.00745 0.16121 17 5 C 1S 0.34121 -0.28796 0.42226 -0.30070 -0.17263 18 1PX 0.05257 0.14727 0.08705 -0.08136 0.20674 19 1PY -0.09151 0.06724 0.11475 -0.18411 -0.00665 20 1PZ 0.01091 0.00380 0.00448 -0.00664 0.09261 21 6 C 1S 0.35163 0.26171 0.43508 0.05468 0.29197 22 1PX -0.03696 0.20088 -0.06626 0.29110 0.03587 23 1PY -0.12182 -0.12472 0.08271 -0.11140 0.11398 24 1PZ -0.01247 -0.00133 -0.00959 0.01880 0.06794 25 7 H 1S 0.11938 0.07934 -0.14951 -0.14523 -0.22628 26 8 H 1S 0.09595 0.20053 0.02810 0.20734 -0.15217 27 9 H 1S 0.13501 -0.19541 -0.04077 0.22095 -0.12933 28 10 H 1S 0.11997 -0.21885 -0.02058 0.26462 -0.06553 29 11 H 1S 0.12550 -0.13300 0.21000 -0.17413 -0.15654 30 12 H 1S 0.12948 -0.14275 0.20676 -0.17181 -0.08854 31 13 H 1S 0.10643 0.10077 0.22820 0.02876 0.21145 32 14 H 1S 0.14380 -0.04617 -0.14804 -0.03972 0.28195 6 7 8 9 10 O O O O O Eigenvalues -- -0.66458 -0.59754 -0.56043 -0.53096 -0.51263 1 1 C 1S 0.24207 0.00842 -0.05692 0.03225 -0.00842 2 1PX 0.17651 0.40193 -0.23623 0.31611 -0.00189 3 1PY -0.13189 -0.04915 -0.09689 0.07781 0.21817 4 1PZ 0.08972 0.02786 -0.05462 -0.04946 0.21207 5 2 C 1S -0.17879 0.13587 0.11849 -0.08358 0.02023 6 1PX 0.13705 0.02747 0.20384 -0.05806 -0.32880 7 1PY 0.13575 -0.26676 0.03754 -0.06399 -0.08733 8 1PZ 0.25809 -0.09517 -0.20414 -0.30321 0.18496 9 3 C 1S 0.13771 0.12465 -0.13756 0.05918 -0.03095 10 1PX 0.01055 -0.02050 -0.10570 -0.34489 0.25723 11 1PY 0.05248 -0.19157 0.09249 0.16321 -0.04076 12 1PZ 0.33469 0.09000 0.10154 -0.22417 -0.34068 13 4 C 1S -0.11771 -0.00331 0.03939 -0.00240 -0.00691 14 1PX 0.03978 -0.19988 -0.18458 0.51838 0.02579 15 1PY 0.15313 -0.11785 0.05380 -0.07538 0.15385 16 1PZ 0.22559 0.08515 0.39477 0.16318 -0.06297 17 5 C 1S 0.17063 -0.02213 -0.05047 0.07637 0.01252 18 1PX -0.19221 -0.12898 0.06154 0.07501 -0.32178 19 1PY 0.03826 0.28504 -0.06700 -0.16492 -0.02669 20 1PZ 0.10575 0.07919 0.46019 0.12427 0.35626 21 6 C 1S -0.26555 0.00645 0.08107 -0.05240 -0.04178 22 1PX -0.02587 0.14603 -0.09572 -0.07954 0.24875 23 1PY -0.17594 0.43930 -0.03777 0.00564 -0.07321 24 1PZ 0.05195 0.07245 0.09201 -0.02126 0.22987 25 7 H 1S -0.25870 0.20257 0.18520 0.15897 -0.10434 26 8 H 1S 0.23532 0.27352 -0.19647 0.24339 0.00406 27 9 H 1S -0.22083 0.00077 -0.21892 -0.17618 0.00108 28 10 H 1S -0.00370 0.14709 0.27361 -0.26544 -0.04123 29 11 H 1S 0.06398 0.06496 -0.33024 -0.10984 -0.16843 30 12 H 1S 0.19309 0.16761 0.18334 0.02224 0.29291 31 13 H 1S -0.23441 0.32149 0.00201 -0.05041 0.01494 32 14 H 1S 0.27284 0.12841 -0.00250 -0.13786 -0.25228 11 12 13 14 15 O O O O O Eigenvalues -- -0.49497 -0.45819 -0.44633 -0.43339 -0.36340 1 1 C 1S -0.03109 -0.08778 0.01673 -0.01692 0.01604 2 1PX -0.14808 0.06982 -0.08975 0.24697 -0.12843 3 1PY 0.40662 -0.15252 -0.15210 0.15235 -0.10322 4 1PZ -0.10505 0.00858 -0.11513 0.10691 0.62244 5 2 C 1S 0.00238 0.06453 0.03732 0.01379 0.04262 6 1PX -0.09954 0.08060 -0.04773 -0.24405 0.18344 7 1PY -0.18521 0.01604 0.25982 -0.25661 -0.14478 8 1PZ -0.30256 0.04818 0.18087 0.08089 -0.01523 9 3 C 1S 0.05467 -0.07218 0.01892 -0.01859 -0.04508 10 1PX -0.05163 0.19156 -0.07826 0.21050 -0.16946 11 1PY -0.06000 0.11475 0.15222 -0.14877 0.01847 12 1PZ 0.16259 0.14209 -0.34243 -0.12828 -0.01452 13 4 C 1S -0.06112 0.07295 0.01626 -0.00385 0.02524 14 1PX 0.00391 0.14401 0.02115 -0.26256 0.08103 15 1PY 0.16760 0.52585 -0.10580 0.15620 -0.07348 16 1PZ 0.17345 0.00505 0.43187 0.26286 0.08333 17 5 C 1S 0.02477 0.00034 -0.05718 0.06179 0.00204 18 1PX -0.32811 -0.13262 -0.13810 0.31856 -0.00714 19 1PY -0.00552 -0.51102 0.15836 -0.16266 0.02066 20 1PZ -0.23444 -0.10735 -0.23816 -0.14115 -0.21237 21 6 C 1S -0.01458 0.02989 -0.05434 0.05985 0.01925 22 1PX 0.36797 0.09933 0.15936 -0.28555 -0.01381 23 1PY -0.24130 0.32234 0.19285 -0.14765 -0.07777 24 1PZ -0.12414 0.03974 -0.11824 -0.06139 0.59329 25 7 H 1S 0.25281 0.00616 -0.20219 0.01347 0.10960 26 8 H 1S -0.14328 0.00225 -0.07229 0.20759 -0.05844 27 9 H 1S -0.17785 -0.09213 -0.30650 -0.19417 -0.05400 28 10 H 1S 0.03242 -0.05516 0.17353 0.29638 -0.01340 29 11 H 1S 0.21619 -0.10645 0.21461 0.00085 0.18098 30 12 H 1S -0.02351 -0.22554 -0.07163 -0.22496 -0.14141 31 13 H 1S -0.08704 0.29544 0.15592 -0.18041 0.00777 32 14 H 1S 0.15115 0.07362 -0.27701 -0.10912 -0.04633 16 17 18 19 20 O V V V V Eigenvalues -- -0.30156 0.00576 0.04774 0.13084 0.14796 1 1 C 1S -0.05207 -0.07287 0.05663 0.06719 -0.00246 2 1PX 0.10679 0.03706 -0.10952 -0.04656 0.10910 3 1PY 0.06287 0.10216 -0.16519 -0.00134 0.11955 4 1PZ 0.10056 0.23063 0.63950 -0.01248 0.06349 5 2 C 1S -0.04970 0.09190 -0.05912 0.00063 0.04183 6 1PX -0.37343 0.24378 -0.17924 -0.01272 0.11154 7 1PY 0.41350 -0.41140 0.21609 -0.05784 0.18411 8 1PZ -0.34104 0.25373 -0.16263 0.01764 -0.03427 9 3 C 1S -0.04767 -0.11956 0.01239 0.12323 -0.02659 10 1PX 0.25018 0.18498 -0.13576 -0.21874 0.12576 11 1PY 0.56176 0.59117 -0.20822 0.02509 -0.15832 12 1PZ 0.10192 0.06930 -0.00347 -0.08624 0.01183 13 4 C 1S -0.06181 0.07876 -0.04109 0.15867 0.05573 14 1PX -0.14028 0.10319 -0.05160 0.10636 0.15477 15 1PY 0.00166 -0.11039 0.05173 0.66613 0.02846 16 1PZ -0.04338 0.04798 -0.02929 -0.06253 0.02902 17 5 C 1S -0.07062 -0.04618 0.01202 -0.24131 0.20566 18 1PX 0.05155 0.06328 -0.03994 0.15807 0.60727 19 1PY 0.15498 0.12082 -0.04275 0.56552 -0.00966 20 1PZ -0.03820 0.02417 0.00685 0.01824 0.05813 21 6 C 1S -0.06502 0.00914 -0.01474 0.03223 -0.31069 22 1PX -0.05882 0.10398 0.01514 -0.04362 0.51954 23 1PY 0.04853 -0.00773 0.07778 0.04836 0.09545 24 1PZ 0.19159 -0.38632 -0.57889 0.00865 0.05091 25 7 H 1S 0.11209 0.05573 0.07782 -0.01114 -0.00269 26 8 H 1S 0.09979 -0.02252 0.01508 -0.00884 -0.17593 27 9 H 1S 0.04450 0.05462 -0.02012 0.01923 0.02871 28 10 H 1S 0.07028 -0.01060 -0.00516 -0.00980 0.12130 29 11 H 1S 0.05912 -0.00854 -0.10380 -0.08073 0.05417 30 12 H 1S -0.02120 0.05814 0.07359 -0.07959 0.06572 31 13 H 1S 0.00058 -0.04615 0.03748 -0.10898 -0.05972 32 14 H 1S 0.11468 -0.01564 0.02042 -0.00234 0.00698 21 22 23 24 25 V V V V V Eigenvalues -- 0.17005 0.18143 0.19368 0.20738 0.21192 1 1 C 1S -0.10573 0.11482 0.05720 -0.26315 -0.37578 2 1PX 0.05441 -0.11957 -0.05616 0.24916 0.16067 3 1PY 0.47622 -0.31964 0.09243 -0.21226 -0.13271 4 1PZ 0.11722 -0.06029 0.01149 0.06412 -0.00406 5 2 C 1S 0.10831 -0.20622 0.08806 -0.07999 0.11285 6 1PX 0.33816 -0.24893 -0.13367 0.26169 0.02360 7 1PY 0.34825 -0.16899 0.04161 0.07191 0.16660 8 1PZ 0.00065 -0.13837 0.12672 -0.19889 0.05974 9 3 C 1S -0.02759 -0.26507 -0.02773 0.16596 0.04900 10 1PX 0.28113 0.37192 -0.11890 0.14720 -0.03089 11 1PY -0.22968 -0.20775 -0.00910 -0.01670 -0.05508 12 1PZ 0.02964 0.19681 0.17768 -0.25544 0.15985 13 4 C 1S 0.16817 0.23090 -0.00708 -0.06116 0.00427 14 1PX 0.24604 0.44617 -0.19456 0.01168 -0.06094 15 1PY -0.07685 -0.09405 0.04718 0.06330 0.09646 16 1PZ 0.11296 0.24279 0.36233 -0.08107 0.29667 17 5 C 1S -0.08742 -0.12842 0.07452 -0.14263 -0.17310 18 1PX -0.21924 -0.00390 -0.00397 -0.05960 0.08078 19 1PY 0.12684 0.16236 -0.02011 -0.03158 -0.04857 20 1PZ -0.01672 0.04449 0.39452 0.37043 -0.30836 21 6 C 1S 0.06441 0.03034 -0.08566 0.29319 0.26381 22 1PX -0.27868 -0.02173 0.00850 0.13017 0.15263 23 1PY 0.22547 -0.12184 0.11363 -0.24887 -0.21715 24 1PZ -0.02480 -0.00967 -0.03466 -0.08317 0.03109 25 7 H 1S 0.03785 -0.00951 0.07787 -0.11270 0.01954 26 8 H 1S 0.03652 0.03451 0.00884 -0.03567 0.14864 27 9 H 1S 0.01384 0.13212 0.36225 -0.02178 0.28184 28 10 H 1S 0.02921 0.08248 -0.37668 0.09739 -0.21717 29 11 H 1S -0.06648 0.06934 0.30272 0.40464 -0.09207 30 12 H 1S -0.08231 -0.02535 -0.37340 -0.18561 0.39768 31 13 H 1S -0.19016 0.10812 -0.03263 -0.04826 -0.07760 32 14 H 1S -0.02346 0.00237 -0.17027 0.11131 -0.20267 26 27 28 29 30 V V V V V Eigenvalues -- 0.21968 0.22083 0.22505 0.22867 0.23070 1 1 C 1S 0.04718 -0.30132 -0.11866 -0.26109 0.02817 2 1PX 0.05115 -0.28705 -0.00879 0.04978 -0.22014 3 1PY 0.12592 0.15521 0.06753 -0.11577 0.05127 4 1PZ 0.02162 -0.00935 0.03479 -0.01176 0.00821 5 2 C 1S -0.18833 0.23051 0.20596 0.09594 0.07290 6 1PX 0.21916 -0.06692 0.06233 -0.04952 0.06845 7 1PY 0.04795 0.07500 -0.02139 0.08170 -0.14206 8 1PZ -0.01654 0.15059 -0.17906 0.08599 -0.20749 9 3 C 1S 0.29521 -0.16438 -0.22349 -0.01500 -0.00319 10 1PX 0.11040 -0.20043 0.04208 -0.08539 -0.04546 11 1PY 0.01251 -0.03387 -0.04166 0.00593 0.05448 12 1PZ -0.02171 0.14434 -0.25616 0.15160 -0.22086 13 4 C 1S -0.17088 0.00004 0.25398 -0.12369 -0.44927 14 1PX 0.01440 0.15598 -0.18417 0.12050 0.14167 15 1PY 0.10138 0.02466 -0.02191 -0.06946 0.08342 16 1PZ 0.07767 -0.18986 0.15954 -0.07319 0.20832 17 5 C 1S 0.00495 -0.18736 0.12813 0.45125 0.03063 18 1PX 0.00735 0.11305 0.03063 -0.16150 -0.02663 19 1PY 0.04956 -0.07339 0.13827 0.26477 -0.08858 20 1PZ -0.03679 0.15848 -0.05851 0.02159 -0.06748 21 6 C 1S -0.32422 -0.16543 -0.14652 0.11592 -0.02686 22 1PX -0.21286 -0.04433 -0.00955 0.20953 -0.00732 23 1PY -0.34382 -0.12645 -0.22160 -0.17255 0.18750 24 1PZ -0.05003 -0.02806 -0.02058 0.00401 0.01422 25 7 H 1S 0.14454 -0.02292 -0.33672 0.03063 -0.30382 26 8 H 1S -0.09148 0.49196 0.09199 0.14626 0.17011 27 9 H 1S 0.21024 -0.14003 -0.05792 0.03525 0.49442 28 10 H 1S 0.09014 0.20286 -0.37413 0.21011 0.27808 29 11 H 1S -0.06185 0.28950 -0.16759 -0.39213 -0.04851 30 12 H 1S -0.00403 0.07367 -0.08165 -0.44315 0.03691 31 13 H 1S 0.57981 0.22247 0.27681 -0.00452 -0.12017 32 14 H 1S -0.22458 -0.00460 0.41266 -0.11942 0.19330 31 32 V V Eigenvalues -- 0.23702 0.25011 1 1 C 1S 0.10280 -0.08099 2 1PX 0.44982 -0.05600 3 1PY 0.07408 -0.04156 4 1PZ 0.03969 -0.06284 5 2 C 1S 0.32745 -0.30993 6 1PX -0.20399 0.01037 7 1PY 0.09044 0.14509 8 1PZ 0.17376 0.39364 9 3 C 1S -0.31763 -0.20365 10 1PX -0.26543 -0.01826 11 1PY -0.01980 -0.03113 12 1PZ 0.06130 -0.36625 13 4 C 1S -0.13096 -0.06526 14 1PX 0.18573 0.00816 15 1PY 0.02000 0.02441 16 1PZ 0.01232 0.10546 17 5 C 1S -0.11031 0.01474 18 1PX -0.07367 0.00584 19 1PY -0.01648 0.00322 20 1PZ 0.00995 -0.01940 21 6 C 1S 0.04713 0.01747 22 1PX -0.13484 0.04286 23 1PY -0.15280 -0.01634 24 1PZ -0.02120 0.02099 25 7 H 1S -0.06461 0.56090 26 8 H 1S -0.44368 0.09800 27 9 H 1S 0.11712 0.10977 28 10 H 1S 0.18776 -0.00333 29 11 H 1S 0.06196 -0.01989 30 12 H 1S 0.03348 -0.00011 31 13 H 1S 0.12205 -0.01206 32 14 H 1S 0.18196 0.42332 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11137 2 1PX 0.07882 1.04551 3 1PY -0.00117 0.00079 0.96013 4 1PZ 0.00683 0.00650 0.00086 1.00905 5 2 C 1S 0.25713 -0.22797 -0.41507 -0.07895 1.11270 6 1PX 0.32522 -0.17218 -0.50512 -0.03712 0.03611 7 1PY 0.28616 -0.22876 -0.26172 -0.20615 -0.06469 8 1PZ 0.14494 -0.11147 -0.24865 0.15910 -0.04579 9 3 C 1S -0.00843 0.00145 0.01448 -0.00095 0.30670 10 1PX 0.00263 -0.01008 -0.01560 0.03549 0.38583 11 1PY 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1S 0.85325 27 9 H 1S 0.85604 28 10 H 1S 0.86573 29 11 H 1S 0.86110 30 12 H 1S 0.86026 31 13 H 1S 0.86390 32 14 H 1S 0.86318 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.126052 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.240631 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.120613 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.243606 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.254953 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.144281 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.846403 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853248 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856037 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865731 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861102 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860261 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.863904 0.000000 14 H 0.000000 0.863178 Mulliken charges: 1 1 C -0.126052 2 C -0.240631 3 C -0.120613 4 C -0.243606 5 C -0.254953 6 C -0.144281 7 H 0.153597 8 H 0.146752 9 H 0.143963 10 H 0.134269 11 H 0.138898 12 H 0.139739 13 H 0.136096 14 H 0.136822 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.020700 2 C -0.087034 3 C 0.016208 4 C 0.034625 5 C 0.023685 6 C -0.008185 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7567 Y= 1.4605 Z= -0.1613 Tot= 1.6528 N-N= 1.342285680633D+02 E-N=-2.288897697821D+02 KE=-1.960682070089D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.097077 -1.100080 2 O -0.953488 -0.955133 3 O -0.920674 -0.928248 4 O -0.780077 -0.778262 5 O -0.741813 -0.747257 6 O -0.664577 -0.674471 7 O -0.597543 -0.584774 8 O -0.560430 -0.559306 9 O -0.530959 -0.510281 10 O -0.512632 -0.484684 11 O -0.494970 -0.467875 12 O -0.458188 -0.441066 13 O -0.446327 -0.453160 14 O -0.433386 -0.428891 15 O -0.363399 -0.368756 16 O -0.301560 -0.321168 17 V 0.005764 -0.281452 18 V 0.047741 -0.247888 19 V 0.130842 -0.188447 20 V 0.147960 -0.185608 21 V 0.170054 -0.160018 22 V 0.181432 -0.167948 23 V 0.193679 -0.229718 24 V 0.207384 -0.185282 25 V 0.211923 -0.209535 26 V 0.219677 -0.223685 27 V 0.220830 -0.213612 28 V 0.225055 -0.232519 29 V 0.228674 -0.214454 30 V 0.230701 -0.218896 31 V 0.237024 -0.182678 32 V 0.250113 -0.207719 Total kinetic energy from orbitals=-1.960682070089D+01 1|1| IMPERIAL COLLEGE-CHWS-293|FOpt|RPM6|ZDO|C6H8|HYT215|31-Oct-2017|0 ||# opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop =full||Title Card Required||0,1|C,2.8136687256,-1.0431579982,2.4897235 928|C,4.2512697659,-0.9620689128,2.7778643405|C,4.6324006237,0.3390605 66,2.5692703074|C,4.4460682377,1.185822198,3.778583575|C,2.8587456076, 1.1294813126,3.8488984894|C,2.1739145866,-0.0074535753,3.0905817216|H, 4.6813427046,-1.6385298079,3.4987914482|H,2.3459213055,-1.8586074872,1 .9645182959|H,4.8897273457,0.7751270615,4.69994382|H,4.7994100249,2.22 15197135,3.6770328558|H,2.5531794007,1.0751973311,4.9099711381|H,2.475 607322,2.0878147673,3.4510728427|H,1.0885656784,0.0629013942,3.0934041 288|H,4.4897736312,0.8280751374,1.6083754438||Version=EM64W-G09RevD.01 |State=1-A|HF=0.1231726|RMSD=2.248e-009|RMSF=2.125e-005|Dipole=-0.3813 074,0.4032468,0.3388412|PG=C01 [X(C6H8)]||@ LIFE IS A CONTINUAL STRUGGLE AGAINST THE TENDENCY TO PRODUCE ENTROPY. Job cpu time: 0 days 0 hours 0 minutes 35.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 31 16:09:46 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-19-cyclohexadiene.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.8136687256,-1.0431579982,2.4897235928 C,0,4.2512697659,-0.9620689128,2.7778643405 C,0,4.6324006237,0.339060566,2.5692703074 C,0,4.4460682377,1.185822198,3.778583575 C,0,2.8587456076,1.1294813126,3.8488984894 C,0,2.1739145866,-0.0074535753,3.0905817216 H,0,4.6813427046,-1.6385298079,3.4987914482 H,0,2.3459213055,-1.8586074872,1.9645182959 H,0,4.8897273457,0.7751270615,4.69994382 H,0,4.7994100249,2.2215197135,3.6770328558 H,0,2.5531794007,1.0751973311,4.9099711381 H,0,2.475607322,2.0878147673,3.4510728427 H,0,1.0885656784,0.0629013942,3.0934041288 H,0,4.4897736312,0.8280751374,1.6083754438 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4684 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3576 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0768 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3718 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.0781 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.488 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.0876 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.5899 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.102 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.099 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5286 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.1055 calculate D2E/DX2 analytically ! ! R13 R(5,12) 1.1061 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.0876 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 109.4131 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 124.2476 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 126.0785 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 107.1304 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 119.1506 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 125.8738 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 112.4195 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 121.6284 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 116.4717 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 98.0941 calculate D2E/DX2 analytically ! ! A11 A(3,4,9) 114.6451 calculate D2E/DX2 analytically ! ! A12 A(3,4,10) 114.8925 calculate D2E/DX2 analytically ! ! A13 A(5,4,9) 110.5952 calculate D2E/DX2 analytically ! ! A14 A(5,4,10) 111.0065 calculate D2E/DX2 analytically ! ! A15 A(9,4,10) 107.3992 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 116.8531 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 108.6715 calculate D2E/DX2 analytically ! ! A18 A(4,5,12) 107.4107 calculate D2E/DX2 analytically ! ! A19 A(6,5,11) 108.4081 calculate D2E/DX2 analytically ! ! A20 A(6,5,12) 108.1074 calculate D2E/DX2 analytically ! ! A21 A(11,5,12) 106.9779 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 125.1606 calculate D2E/DX2 analytically ! ! A23 A(1,6,13) 121.3832 calculate D2E/DX2 analytically ! ! A24 A(5,6,13) 113.4325 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -46.2472 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 104.6853 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 139.3165 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,7) -69.751 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 4.7421 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -173.3679 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.0513 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.9413 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 87.1429 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,14) -57.9834 calculate D2E/DX2 analytically ! ! D11 D(7,2,3,4) -61.2808 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,14) 153.5929 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -66.0559 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,9) 51.0835 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,10) 176.2238 calculate D2E/DX2 analytically ! ! D16 D(14,3,4,5) 80.9969 calculate D2E/DX2 analytically ! ! D17 D(14,3,4,9) -161.8636 calculate D2E/DX2 analytically ! ! D18 D(14,3,4,10) -36.7233 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 19.246 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,11) 142.2507 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,12) -102.3455 calculate D2E/DX2 analytically ! ! D22 D(9,4,5,6) -100.9785 calculate D2E/DX2 analytically ! ! D23 D(9,4,5,11) 22.0262 calculate D2E/DX2 analytically ! ! D24 D(9,4,5,12) 137.4299 calculate D2E/DX2 analytically ! ! D25 D(10,4,5,6) 139.9118 calculate D2E/DX2 analytically ! ! D26 D(10,4,5,11) -97.0835 calculate D2E/DX2 analytically ! ! D27 D(10,4,5,12) 18.3203 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,1) 7.4937 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,13) -174.2648 calculate D2E/DX2 analytically ! ! D30 D(11,5,6,1) -115.6466 calculate D2E/DX2 analytically ! ! D31 D(11,5,6,13) 62.5948 calculate D2E/DX2 analytically ! ! D32 D(12,5,6,1) 128.7198 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,13) -53.0387 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.813669 -1.043158 2.489724 2 6 0 4.251270 -0.962069 2.777864 3 6 0 4.632401 0.339061 2.569270 4 6 0 4.446068 1.185822 3.778584 5 6 0 2.858746 1.129481 3.848898 6 6 0 2.173915 -0.007454 3.090582 7 1 0 4.681343 -1.638530 3.498791 8 1 0 2.345921 -1.858607 1.964518 9 1 0 4.889727 0.775127 4.699944 10 1 0 4.799410 2.221520 3.677033 11 1 0 2.553179 1.075197 4.909971 12 1 0 2.475607 2.087815 3.451073 13 1 0 1.088566 0.062901 3.093404 14 1 0 4.489774 0.828075 1.608375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468434 0.000000 3 C 2.285747 1.371754 0.000000 4 C 3.048646 2.377566 1.488007 0.000000 5 C 2.563152 2.731450 2.325525 1.589878 0.000000 6 C 1.357571 2.307485 2.536926 2.657054 1.528613 7 H 2.204743 1.078099 2.185696 2.847912 3.332615 8 H 1.076841 2.257358 3.228538 4.119466 3.569671 9 H 3.535711 2.668308 2.190009 1.102002 2.230411 10 H 4.001374 3.353237 2.190590 1.099014 2.233442 11 H 3.226900 3.402917 3.216199 2.208009 1.105528 12 H 3.292639 3.592767 2.913327 2.191705 1.106103 13 H 2.136300 3.339585 3.593014 3.606001 2.200432 14 H 2.662258 2.151559 1.087565 2.199931 2.787659 6 7 8 9 10 6 C 0.000000 7 H 3.018980 0.000000 8 H 2.173563 2.802967 0.000000 9 H 3.252402 2.704058 4.570564 0.000000 10 H 3.493633 3.865966 5.059620 1.773853 0.000000 11 H 2.150849 3.726234 4.162434 2.365081 2.807088 12 H 2.147352 4.330495 4.219113 3.018411 2.338588 13 H 1.087630 3.995905 2.558813 4.187728 4.332508 14 H 2.873717 3.113601 3.455605 3.117782 2.513346 11 12 13 14 11 H 0.000000 12 H 1.777581 0.000000 13 H 2.543571 2.480340 0.000000 14 H 3.835623 3.006550 3.789329 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.540599 0.028677 0.035512 2 6 0 0.736169 -1.152540 -0.302002 3 6 0 -0.389412 -1.112030 0.481028 4 6 0 -1.483461 -0.316256 -0.138621 5 6 0 -0.780589 1.108880 -0.086955 6 6 0 0.739199 1.123704 0.076403 7 1 0 0.799600 -1.564483 -1.296275 8 1 0 2.612879 0.023551 0.134386 9 1 0 -1.721413 -0.593663 -1.178252 10 1 0 -2.427362 -0.310643 0.424275 11 1 0 -1.038186 1.664141 -1.007564 12 1 0 -1.222870 1.665518 0.760397 13 1 0 1.150750 2.122319 0.204205 14 1 0 -0.328430 -1.089348 1.566644 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7576776 4.6282420 2.9108983 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.911310698527 0.054191337820 0.067107127722 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 1.391157758956 -2.177985237623 -0.570701792736 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -0.735882451450 -2.101432622077 0.909010520118 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -2.803334909005 -0.597637241131 -0.261955578443 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 -1.475098614457 2.095479523092 -0.164320766810 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 1.396883058302 2.123492781429 0.144380716535 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 1.511025899619 -2.956443913001 -2.449604438864 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 4.937625582487 0.044505235454 0.253953107867 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 -3.252999373625 -1.121859728211 -2.226573741822 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 -4.587049682701 -0.587030063575 0.801762717126 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 -1.961886928514 3.144770315760 -1.904020481210 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 -2.310888493925 3.147373541935 1.436941452078 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 2.174602282526 4.010601929839 0.385891536774 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -0.620642531111 -2.058568567261 2.960528489738 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 134.2285680633 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-19-cyclohexadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.123172632159 A.U. after 2 cycles NFock= 1 Conv=0.30D-09 -V/T= 1.0063 Range of M.O.s used for correlation: 1 32 NBasis= 32 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 32 NOA= 16 NOB= 16 NVA= 16 NVB= 16 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876893. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 45 RMS=3.03D-01 Max=2.78D+00 NDo= 45 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=5.30D-02 Max=3.63D-01 NDo= 45 LinEq1: Iter= 2 NonCon= 45 RMS=1.39D-02 Max=1.20D-01 NDo= 45 LinEq1: Iter= 3 NonCon= 45 RMS=2.48D-03 Max=2.41D-02 NDo= 45 LinEq1: Iter= 4 NonCon= 45 RMS=4.07D-04 Max=1.63D-03 NDo= 45 LinEq1: Iter= 5 NonCon= 45 RMS=6.46D-05 Max=3.09D-04 NDo= 45 LinEq1: Iter= 6 NonCon= 45 RMS=8.05D-06 Max=3.03D-05 NDo= 45 LinEq1: Iter= 7 NonCon= 43 RMS=9.85D-07 Max=4.99D-06 NDo= 45 LinEq1: Iter= 8 NonCon= 4 RMS=1.45D-07 Max=7.23D-07 NDo= 45 LinEq1: Iter= 9 NonCon= 3 RMS=1.82D-08 Max=9.63D-08 NDo= 45 LinEq1: Iter= 10 NonCon= 0 RMS=2.44D-09 Max=1.65D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 48.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.09708 -0.95349 -0.92067 -0.78008 -0.74181 Alpha occ. eigenvalues -- -0.66458 -0.59754 -0.56043 -0.53096 -0.51263 Alpha occ. eigenvalues -- -0.49497 -0.45819 -0.44633 -0.43339 -0.36340 Alpha occ. eigenvalues -- -0.30156 Alpha virt. eigenvalues -- 0.00576 0.04774 0.13084 0.14796 0.17005 Alpha virt. eigenvalues -- 0.18143 0.19368 0.20738 0.21192 0.21968 Alpha virt. eigenvalues -- 0.22083 0.22505 0.22867 0.23070 0.23702 Alpha virt. eigenvalues -- 0.25011 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.09708 -0.95349 -0.92067 -0.78008 -0.74181 1 1 C 1S 0.34812 0.48092 0.05622 0.28926 -0.20288 2 1PX -0.14886 -0.04410 0.00229 0.12763 -0.10081 3 1PY 0.00622 0.03788 0.22123 0.18379 0.25191 4 1PZ -0.01093 -0.01354 0.01511 0.02948 0.10278 5 2 C 1S 0.36456 0.22438 -0.36949 -0.29326 -0.26206 6 1PX -0.07812 0.12591 0.11510 0.10222 -0.24042 7 1PY 0.11876 0.10348 0.03412 0.08601 -0.04359 8 1PZ 0.06876 0.01852 -0.05788 -0.01532 0.19222 9 3 C 1S 0.39016 -0.12442 -0.39523 -0.10120 0.39492 10 1PX 0.04706 0.19327 -0.08442 -0.25883 -0.06069 11 1PY 0.10609 -0.05590 0.02789 0.07288 0.00220 12 1PZ -0.08755 0.01339 0.06978 0.02528 0.16737 13 4 C 1S 0.34886 -0.46174 -0.08133 0.40654 -0.10050 14 1PX 0.11946 0.00657 -0.05016 -0.16516 0.13050 15 1PY 0.01709 -0.04092 0.16976 -0.09425 -0.17695 16 1PZ 0.02720 -0.01880 -0.02638 -0.00745 0.16121 17 5 C 1S 0.34121 -0.28796 0.42226 -0.30070 -0.17263 18 1PX 0.05257 0.14727 0.08705 -0.08136 0.20674 19 1PY -0.09151 0.06724 0.11475 -0.18411 -0.00665 20 1PZ 0.01091 0.00380 0.00448 -0.00664 0.09261 21 6 C 1S 0.35163 0.26171 0.43508 0.05468 0.29197 22 1PX -0.03696 0.20088 -0.06626 0.29110 0.03587 23 1PY -0.12182 -0.12472 0.08271 -0.11140 0.11398 24 1PZ -0.01247 -0.00133 -0.00959 0.01880 0.06794 25 7 H 1S 0.11938 0.07934 -0.14951 -0.14523 -0.22628 26 8 H 1S 0.09595 0.20053 0.02810 0.20734 -0.15217 27 9 H 1S 0.13501 -0.19541 -0.04077 0.22095 -0.12933 28 10 H 1S 0.11997 -0.21885 -0.02058 0.26462 -0.06553 29 11 H 1S 0.12550 -0.13300 0.21000 -0.17413 -0.15654 30 12 H 1S 0.12948 -0.14275 0.20676 -0.17181 -0.08854 31 13 H 1S 0.10643 0.10077 0.22820 0.02876 0.21145 32 14 H 1S 0.14380 -0.04617 -0.14804 -0.03972 0.28195 6 7 8 9 10 O O O O O Eigenvalues -- -0.66458 -0.59754 -0.56043 -0.53096 -0.51263 1 1 C 1S 0.24207 0.00842 -0.05692 0.03225 -0.00842 2 1PX 0.17651 0.40193 -0.23623 0.31611 -0.00189 3 1PY -0.13189 -0.04915 -0.09689 0.07781 0.21817 4 1PZ 0.08972 0.02786 -0.05462 -0.04946 0.21207 5 2 C 1S -0.17879 0.13587 0.11849 -0.08358 0.02023 6 1PX 0.13705 0.02747 0.20384 -0.05806 -0.32880 7 1PY 0.13575 -0.26676 0.03754 -0.06399 -0.08733 8 1PZ 0.25809 -0.09517 -0.20414 -0.30321 0.18496 9 3 C 1S 0.13771 0.12465 -0.13756 0.05918 -0.03095 10 1PX 0.01055 -0.02050 -0.10570 -0.34489 0.25723 11 1PY 0.05248 -0.19157 0.09249 0.16321 -0.04076 12 1PZ 0.33469 0.09000 0.10154 -0.22417 -0.34068 13 4 C 1S -0.11771 -0.00331 0.03939 -0.00240 -0.00691 14 1PX 0.03978 -0.19988 -0.18458 0.51838 0.02579 15 1PY 0.15313 -0.11785 0.05380 -0.07538 0.15385 16 1PZ 0.22559 0.08515 0.39477 0.16318 -0.06297 17 5 C 1S 0.17063 -0.02213 -0.05047 0.07637 0.01252 18 1PX -0.19221 -0.12898 0.06154 0.07501 -0.32178 19 1PY 0.03826 0.28504 -0.06700 -0.16492 -0.02669 20 1PZ 0.10575 0.07919 0.46019 0.12427 0.35626 21 6 C 1S -0.26555 0.00645 0.08107 -0.05240 -0.04178 22 1PX -0.02587 0.14603 -0.09572 -0.07954 0.24875 23 1PY -0.17594 0.43930 -0.03777 0.00564 -0.07321 24 1PZ 0.05195 0.07245 0.09201 -0.02126 0.22987 25 7 H 1S -0.25870 0.20257 0.18520 0.15897 -0.10434 26 8 H 1S 0.23532 0.27352 -0.19647 0.24339 0.00406 27 9 H 1S -0.22083 0.00077 -0.21892 -0.17618 0.00108 28 10 H 1S -0.00370 0.14709 0.27361 -0.26544 -0.04123 29 11 H 1S 0.06398 0.06496 -0.33024 -0.10984 -0.16843 30 12 H 1S 0.19309 0.16761 0.18334 0.02224 0.29291 31 13 H 1S -0.23441 0.32149 0.00201 -0.05041 0.01494 32 14 H 1S 0.27284 0.12841 -0.00250 -0.13786 -0.25228 11 12 13 14 15 O O O O O Eigenvalues -- -0.49497 -0.45819 -0.44633 -0.43339 -0.36340 1 1 C 1S -0.03109 -0.08778 0.01673 -0.01692 0.01604 2 1PX -0.14808 0.06982 -0.08975 0.24697 -0.12843 3 1PY 0.40662 -0.15252 -0.15210 0.15235 -0.10322 4 1PZ -0.10505 0.00858 -0.11513 0.10691 0.62244 5 2 C 1S 0.00238 0.06453 0.03732 0.01379 0.04262 6 1PX -0.09954 0.08060 -0.04773 -0.24405 0.18344 7 1PY -0.18521 0.01604 0.25982 -0.25661 -0.14478 8 1PZ -0.30256 0.04818 0.18087 0.08089 -0.01523 9 3 C 1S 0.05467 -0.07218 0.01892 -0.01859 -0.04508 10 1PX -0.05163 0.19156 -0.07826 0.21050 -0.16946 11 1PY -0.06000 0.11475 0.15222 -0.14877 0.01847 12 1PZ 0.16259 0.14209 -0.34243 -0.12828 -0.01452 13 4 C 1S -0.06112 0.07295 0.01626 -0.00385 0.02524 14 1PX 0.00391 0.14401 0.02115 -0.26256 0.08103 15 1PY 0.16760 0.52585 -0.10580 0.15620 -0.07348 16 1PZ 0.17345 0.00505 0.43187 0.26286 0.08333 17 5 C 1S 0.02477 0.00034 -0.05718 0.06179 0.00204 18 1PX -0.32811 -0.13262 -0.13810 0.31856 -0.00714 19 1PY -0.00552 -0.51102 0.15836 -0.16266 0.02066 20 1PZ -0.23444 -0.10735 -0.23816 -0.14115 -0.21237 21 6 C 1S -0.01458 0.02989 -0.05434 0.05985 0.01925 22 1PX 0.36797 0.09933 0.15936 -0.28555 -0.01381 23 1PY -0.24130 0.32234 0.19285 -0.14765 -0.07777 24 1PZ -0.12414 0.03974 -0.11824 -0.06139 0.59329 25 7 H 1S 0.25281 0.00616 -0.20219 0.01347 0.10960 26 8 H 1S -0.14328 0.00225 -0.07229 0.20759 -0.05844 27 9 H 1S -0.17785 -0.09213 -0.30650 -0.19417 -0.05400 28 10 H 1S 0.03242 -0.05516 0.17353 0.29638 -0.01340 29 11 H 1S 0.21619 -0.10645 0.21461 0.00085 0.18098 30 12 H 1S -0.02351 -0.22554 -0.07163 -0.22496 -0.14141 31 13 H 1S -0.08704 0.29544 0.15592 -0.18041 0.00777 32 14 H 1S 0.15115 0.07362 -0.27701 -0.10912 -0.04633 16 17 18 19 20 O V V V V Eigenvalues -- -0.30156 0.00576 0.04774 0.13084 0.14796 1 1 C 1S -0.05207 -0.07287 0.05663 0.06719 -0.00246 2 1PX 0.10679 0.03706 -0.10952 -0.04656 0.10910 3 1PY 0.06287 0.10216 -0.16519 -0.00134 0.11955 4 1PZ 0.10056 0.23063 0.63950 -0.01248 0.06349 5 2 C 1S -0.04970 0.09190 -0.05912 0.00063 0.04183 6 1PX -0.37343 0.24378 -0.17924 -0.01272 0.11154 7 1PY 0.41350 -0.41140 0.21609 -0.05784 0.18411 8 1PZ -0.34104 0.25373 -0.16263 0.01764 -0.03427 9 3 C 1S -0.04767 -0.11956 0.01239 0.12323 -0.02659 10 1PX 0.25018 0.18498 -0.13576 -0.21874 0.12576 11 1PY 0.56176 0.59117 -0.20822 0.02509 -0.15832 12 1PZ 0.10192 0.06930 -0.00347 -0.08624 0.01183 13 4 C 1S -0.06181 0.07876 -0.04109 0.15867 0.05573 14 1PX -0.14028 0.10319 -0.05160 0.10636 0.15477 15 1PY 0.00166 -0.11039 0.05173 0.66613 0.02846 16 1PZ -0.04338 0.04798 -0.02929 -0.06253 0.02902 17 5 C 1S -0.07062 -0.04618 0.01202 -0.24131 0.20566 18 1PX 0.05155 0.06328 -0.03994 0.15807 0.60727 19 1PY 0.15498 0.12082 -0.04275 0.56552 -0.00966 20 1PZ -0.03820 0.02417 0.00685 0.01824 0.05813 21 6 C 1S -0.06502 0.00914 -0.01474 0.03223 -0.31069 22 1PX -0.05882 0.10398 0.01514 -0.04362 0.51954 23 1PY 0.04853 -0.00773 0.07778 0.04836 0.09545 24 1PZ 0.19159 -0.38632 -0.57889 0.00865 0.05091 25 7 H 1S 0.11209 0.05573 0.07782 -0.01114 -0.00269 26 8 H 1S 0.09979 -0.02252 0.01508 -0.00884 -0.17593 27 9 H 1S 0.04450 0.05462 -0.02012 0.01923 0.02871 28 10 H 1S 0.07028 -0.01060 -0.00516 -0.00980 0.12130 29 11 H 1S 0.05912 -0.00854 -0.10380 -0.08073 0.05417 30 12 H 1S -0.02120 0.05814 0.07359 -0.07959 0.06572 31 13 H 1S 0.00058 -0.04615 0.03748 -0.10898 -0.05972 32 14 H 1S 0.11468 -0.01564 0.02042 -0.00234 0.00698 21 22 23 24 25 V V V V V Eigenvalues -- 0.17005 0.18143 0.19368 0.20738 0.21192 1 1 C 1S -0.10573 0.11482 0.05720 -0.26315 -0.37578 2 1PX 0.05441 -0.11957 -0.05616 0.24916 0.16067 3 1PY 0.47622 -0.31964 0.09243 -0.21226 -0.13271 4 1PZ 0.11722 -0.06029 0.01149 0.06412 -0.00406 5 2 C 1S 0.10831 -0.20622 0.08806 -0.07999 0.11285 6 1PX 0.33816 -0.24893 -0.13367 0.26169 0.02360 7 1PY 0.34825 -0.16899 0.04161 0.07191 0.16660 8 1PZ 0.00065 -0.13837 0.12672 -0.19889 0.05974 9 3 C 1S -0.02759 -0.26507 -0.02773 0.16596 0.04900 10 1PX 0.28113 0.37192 -0.11890 0.14720 -0.03089 11 1PY -0.22968 -0.20775 -0.00910 -0.01670 -0.05508 12 1PZ 0.02964 0.19681 0.17768 -0.25544 0.15985 13 4 C 1S 0.16817 0.23090 -0.00708 -0.06116 0.00427 14 1PX 0.24604 0.44617 -0.19456 0.01168 -0.06094 15 1PY -0.07685 -0.09405 0.04718 0.06330 0.09646 16 1PZ 0.11296 0.24279 0.36233 -0.08107 0.29667 17 5 C 1S -0.08742 -0.12842 0.07452 -0.14263 -0.17310 18 1PX -0.21924 -0.00390 -0.00397 -0.05960 0.08078 19 1PY 0.12684 0.16236 -0.02011 -0.03158 -0.04857 20 1PZ -0.01672 0.04449 0.39452 0.37043 -0.30836 21 6 C 1S 0.06441 0.03034 -0.08566 0.29319 0.26381 22 1PX -0.27868 -0.02173 0.00850 0.13017 0.15263 23 1PY 0.22547 -0.12184 0.11363 -0.24887 -0.21715 24 1PZ -0.02480 -0.00967 -0.03466 -0.08317 0.03109 25 7 H 1S 0.03785 -0.00951 0.07787 -0.11270 0.01954 26 8 H 1S 0.03652 0.03451 0.00884 -0.03567 0.14864 27 9 H 1S 0.01384 0.13212 0.36225 -0.02178 0.28184 28 10 H 1S 0.02921 0.08248 -0.37668 0.09739 -0.21717 29 11 H 1S -0.06648 0.06934 0.30272 0.40464 -0.09207 30 12 H 1S -0.08231 -0.02535 -0.37340 -0.18561 0.39768 31 13 H 1S -0.19016 0.10812 -0.03263 -0.04826 -0.07760 32 14 H 1S -0.02346 0.00237 -0.17027 0.11131 -0.20267 26 27 28 29 30 V V V V V Eigenvalues -- 0.21968 0.22083 0.22505 0.22867 0.23070 1 1 C 1S 0.04718 -0.30132 -0.11866 -0.26109 0.02817 2 1PX 0.05115 -0.28705 -0.00879 0.04978 -0.22014 3 1PY 0.12592 0.15521 0.06753 -0.11577 0.05127 4 1PZ 0.02162 -0.00935 0.03479 -0.01176 0.00821 5 2 C 1S -0.18833 0.23051 0.20596 0.09594 0.07290 6 1PX 0.21916 -0.06692 0.06233 -0.04952 0.06845 7 1PY 0.04795 0.07500 -0.02139 0.08170 -0.14206 8 1PZ -0.01654 0.15059 -0.17906 0.08599 -0.20749 9 3 C 1S 0.29521 -0.16438 -0.22349 -0.01500 -0.00319 10 1PX 0.11040 -0.20043 0.04208 -0.08539 -0.04546 11 1PY 0.01251 -0.03387 -0.04166 0.00593 0.05448 12 1PZ -0.02171 0.14434 -0.25616 0.15160 -0.22086 13 4 C 1S -0.17088 0.00004 0.25398 -0.12369 -0.44927 14 1PX 0.01440 0.15598 -0.18417 0.12050 0.14167 15 1PY 0.10138 0.02466 -0.02191 -0.06946 0.08342 16 1PZ 0.07767 -0.18986 0.15954 -0.07319 0.20832 17 5 C 1S 0.00495 -0.18736 0.12813 0.45125 0.03063 18 1PX 0.00735 0.11305 0.03063 -0.16150 -0.02663 19 1PY 0.04956 -0.07339 0.13827 0.26477 -0.08858 20 1PZ -0.03679 0.15848 -0.05851 0.02159 -0.06748 21 6 C 1S -0.32422 -0.16543 -0.14652 0.11592 -0.02686 22 1PX -0.21286 -0.04433 -0.00955 0.20953 -0.00732 23 1PY -0.34382 -0.12645 -0.22160 -0.17255 0.18750 24 1PZ -0.05003 -0.02806 -0.02058 0.00401 0.01422 25 7 H 1S 0.14454 -0.02292 -0.33672 0.03063 -0.30382 26 8 H 1S -0.09148 0.49196 0.09199 0.14626 0.17011 27 9 H 1S 0.21024 -0.14003 -0.05792 0.03525 0.49442 28 10 H 1S 0.09014 0.20286 -0.37413 0.21011 0.27808 29 11 H 1S -0.06185 0.28950 -0.16759 -0.39213 -0.04851 30 12 H 1S -0.00403 0.07367 -0.08165 -0.44315 0.03691 31 13 H 1S 0.57981 0.22247 0.27681 -0.00452 -0.12017 32 14 H 1S -0.22458 -0.00460 0.41266 -0.11942 0.19330 31 32 V V Eigenvalues -- 0.23702 0.25011 1 1 C 1S 0.10280 -0.08099 2 1PX 0.44982 -0.05600 3 1PY 0.07408 -0.04156 4 1PZ 0.03969 -0.06284 5 2 C 1S 0.32745 -0.30993 6 1PX -0.20399 0.01037 7 1PY 0.09044 0.14509 8 1PZ 0.17376 0.39364 9 3 C 1S -0.31763 -0.20365 10 1PX -0.26543 -0.01826 11 1PY -0.01980 -0.03113 12 1PZ 0.06130 -0.36625 13 4 C 1S -0.13096 -0.06526 14 1PX 0.18573 0.00816 15 1PY 0.02000 0.02441 16 1PZ 0.01232 0.10546 17 5 C 1S -0.11031 0.01474 18 1PX -0.07367 0.00584 19 1PY -0.01648 0.00322 20 1PZ 0.00995 -0.01940 21 6 C 1S 0.04713 0.01747 22 1PX -0.13484 0.04286 23 1PY -0.15280 -0.01634 24 1PZ -0.02120 0.02099 25 7 H 1S -0.06461 0.56090 26 8 H 1S -0.44368 0.09800 27 9 H 1S 0.11712 0.10977 28 10 H 1S 0.18776 -0.00333 29 11 H 1S 0.06196 -0.01989 30 12 H 1S 0.03348 -0.00011 31 13 H 1S 0.12205 -0.01206 32 14 H 1S 0.18196 0.42332 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11137 2 1PX 0.07882 1.04551 3 1PY -0.00117 0.00079 0.96013 4 1PZ 0.00683 0.00650 0.00086 1.00905 5 2 C 1S 0.25713 -0.22797 -0.41507 -0.07895 1.11270 6 1PX 0.32522 -0.17218 -0.50512 -0.03712 0.03611 7 1PY 0.28616 -0.22876 -0.26172 -0.20615 -0.06469 8 1PZ 0.14494 -0.11147 -0.24865 0.15910 -0.04579 9 3 C 1S -0.00843 0.00145 0.01448 -0.00095 0.30670 10 1PX 0.00263 -0.01008 -0.01560 0.03549 0.38583 11 1PY 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1S 0.85325 27 9 H 1S 0.85604 28 10 H 1S 0.86573 29 11 H 1S 0.86110 30 12 H 1S 0.86026 31 13 H 1S 0.86390 32 14 H 1S 0.86318 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.126052 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.240631 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.120613 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.243606 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.254953 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.144281 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.846403 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853248 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856037 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865731 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861102 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860261 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.863904 0.000000 14 H 0.000000 0.863178 Mulliken charges: 1 1 C -0.126052 2 C -0.240631 3 C -0.120613 4 C -0.243606 5 C -0.254953 6 C -0.144281 7 H 0.153597 8 H 0.146752 9 H 0.143963 10 H 0.134269 11 H 0.138898 12 H 0.139739 13 H 0.136096 14 H 0.136822 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.020700 2 C -0.087034 3 C 0.016208 4 C 0.034625 5 C 0.023685 6 C -0.008185 APT charges: 1 1 C -0.086052 2 C -0.347700 3 C -0.198154 4 C -0.152741 5 C -0.292267 6 C -0.130858 7 H 0.169844 8 H 0.164215 9 H 0.135053 10 H 0.133725 11 H 0.137719 12 H 0.142995 13 H 0.164614 14 H 0.159648 Sum of APT charges = 0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.078163 2 C -0.177856 3 C -0.038507 4 C 0.116037 5 C -0.011554 6 C 0.033755 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7567 Y= 1.4605 Z= -0.1613 Tot= 1.6528 N-N= 1.342285680633D+02 E-N=-2.288897697826D+02 KE=-1.960682070064D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.097077 -1.100080 2 O -0.953488 -0.955133 3 O -0.920674 -0.928248 4 O -0.780077 -0.778262 5 O -0.741813 -0.747257 6 O -0.664577 -0.674471 7 O -0.597543 -0.584774 8 O -0.560430 -0.559306 9 O -0.530959 -0.510281 10 O -0.512632 -0.484684 11 O -0.494970 -0.467875 12 O -0.458188 -0.441066 13 O -0.446327 -0.453160 14 O -0.433386 -0.428891 15 O -0.363399 -0.368756 16 O -0.301560 -0.321168 17 V 0.005764 -0.281452 18 V 0.047741 -0.247888 19 V 0.130842 -0.188447 20 V 0.147960 -0.185608 21 V 0.170054 -0.160018 22 V 0.181432 -0.167948 23 V 0.193679 -0.229718 24 V 0.207384 -0.185282 25 V 0.211923 -0.209535 26 V 0.219677 -0.223685 27 V 0.220830 -0.213612 28 V 0.225055 -0.232519 29 V 0.228674 -0.214454 30 V 0.230701 -0.218896 31 V 0.237024 -0.182678 32 V 0.250113 -0.207719 Total kinetic energy from orbitals=-1.960682070064D+01 Exact polarizability: 61.290 -3.300 51.241 -10.539 -0.159 33.257 Approx polarizability: 43.364 -6.113 37.546 -7.802 1.645 23.387 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 --- -4.8202 -3.4928 -1.7970 0.2101 0.4681 1.0008 Low frequencies --- 165.6248 314.4006 377.1149 Diagonal vibrational polarizability: 6.9459289 3.1683714 5.7963016 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 -- 165.6248 314.4006 377.1149 Red. masses -- 1.6996 2.0604 2.2120 Frc consts -- 0.0275 0.1200 0.1853 IR Inten -- 0.0156 2.6578 5.4374 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 0.01 0.03 0.13 0.01 0.03 -0.13 2 6 -0.02 0.05 -0.10 -0.05 0.10 0.01 -0.13 0.09 0.02 3 6 0.03 -0.03 -0.02 -0.06 -0.16 0.00 -0.03 -0.04 0.18 4 6 -0.03 0.00 0.12 0.02 -0.01 0.03 0.09 -0.06 -0.08 5 6 0.02 -0.01 -0.15 0.04 -0.01 0.00 0.04 -0.03 -0.02 6 6 0.00 -0.01 0.09 0.05 0.05 -0.17 0.03 0.02 0.10 7 1 -0.08 0.19 -0.16 -0.17 0.48 -0.18 -0.47 0.30 -0.11 8 1 -0.01 -0.04 0.17 -0.01 -0.04 0.31 0.03 -0.03 -0.31 9 1 -0.27 -0.07 0.20 -0.03 0.03 0.03 0.36 -0.12 -0.13 10 1 0.09 0.08 0.32 0.04 0.03 0.06 -0.06 -0.05 -0.33 11 1 0.22 -0.28 -0.37 -0.14 0.03 0.08 0.15 -0.08 -0.08 12 1 -0.12 0.26 -0.40 0.17 -0.07 0.12 -0.09 -0.01 -0.11 13 1 -0.03 -0.02 0.27 0.06 0.08 -0.41 0.00 0.01 0.26 14 1 0.10 -0.12 -0.02 -0.15 -0.48 0.00 -0.12 -0.19 0.15 4 5 6 A A A Frequencies -- 502.6149 521.0488 664.7019 Red. masses -- 4.5096 2.1556 2.8723 Frc consts -- 0.6712 0.3448 0.7477 IR Inten -- 0.9731 5.7357 6.7435 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.02 0.02 0.04 0.08 -0.11 0.16 -0.06 0.00 2 6 -0.04 0.21 0.03 0.08 -0.01 0.16 0.10 0.01 0.07 3 6 -0.07 0.20 -0.05 -0.12 -0.15 -0.09 0.05 0.08 0.01 4 6 -0.27 -0.12 -0.04 -0.05 0.03 0.01 0.01 0.12 0.00 5 6 0.04 -0.22 0.03 0.04 0.00 0.01 -0.15 0.07 -0.02 6 6 0.13 -0.07 0.00 0.02 0.04 0.05 -0.13 -0.24 -0.03 7 1 -0.06 0.23 0.01 0.23 -0.13 0.20 -0.25 0.50 -0.18 8 1 0.24 -0.06 -0.06 0.09 0.19 -0.56 0.17 0.16 -0.15 9 1 -0.40 -0.14 0.01 -0.25 0.15 0.04 0.06 0.10 -0.01 10 1 -0.21 -0.06 0.06 0.03 0.11 0.17 -0.01 -0.03 -0.03 11 1 0.04 -0.14 0.09 0.18 -0.10 -0.10 -0.09 0.14 0.00 12 1 0.14 -0.30 0.13 -0.06 0.11 -0.13 -0.07 0.15 -0.03 13 1 -0.05 0.00 -0.02 0.00 0.06 -0.03 -0.16 -0.21 -0.02 14 1 -0.10 0.40 -0.04 -0.30 -0.34 -0.07 -0.19 -0.48 0.01 7 8 9 A A A Frequencies -- 750.3504 819.1515 847.4722 Red. masses -- 1.1960 2.3860 1.3852 Frc consts -- 0.3967 0.9433 0.5862 IR Inten -- 55.3747 103.6874 21.6800 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.05 0.13 0.00 0.00 -0.03 -0.03 0.09 2 6 -0.01 0.02 -0.04 -0.08 0.20 -0.06 -0.04 0.04 -0.03 3 6 0.00 0.02 -0.02 -0.07 -0.17 0.03 0.02 -0.01 0.02 4 6 -0.01 -0.01 0.03 0.05 0.04 0.04 0.07 0.00 -0.06 5 6 -0.02 0.00 0.10 -0.05 0.04 -0.02 0.01 0.00 -0.06 6 6 0.01 -0.01 0.02 -0.04 -0.12 -0.04 -0.04 -0.03 0.08 7 1 0.08 0.03 -0.03 0.42 -0.54 0.31 0.03 0.06 -0.03 8 1 0.02 -0.01 -0.23 0.11 0.03 0.11 0.03 0.08 -0.58 9 1 0.26 0.12 -0.09 0.22 0.04 -0.01 -0.26 -0.17 0.09 10 1 -0.14 -0.18 -0.21 -0.03 0.02 -0.10 0.22 0.17 0.24 11 1 0.23 -0.32 -0.20 -0.08 0.09 0.01 0.01 0.26 0.11 12 1 -0.19 0.31 -0.24 0.05 0.10 -0.01 -0.03 -0.24 0.10 13 1 0.08 0.04 -0.58 -0.10 -0.11 0.16 0.04 0.01 -0.43 14 1 0.08 0.06 -0.02 0.19 0.33 0.02 0.09 0.19 0.02 10 11 12 A A A Frequencies -- 920.5766 924.8629 946.3407 Red. masses -- 3.0951 1.3549 1.3244 Frc consts -- 1.5454 0.6828 0.6988 IR Inten -- 4.4426 23.1789 21.5840 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.06 -0.04 -0.04 -0.03 0.08 0.02 -0.01 -0.09 2 6 0.00 0.00 -0.04 0.01 0.02 -0.05 0.00 0.04 -0.03 3 6 0.00 0.04 0.02 0.00 0.07 0.00 0.00 0.06 0.02 4 6 0.07 0.22 0.01 -0.05 0.00 0.08 -0.01 -0.04 -0.01 5 6 0.11 -0.30 0.03 0.01 -0.02 -0.06 -0.02 0.04 -0.02 6 6 -0.13 -0.05 0.01 0.02 0.02 -0.02 0.01 -0.01 0.10 7 1 0.03 -0.12 0.03 0.28 -0.18 0.07 0.05 -0.35 0.15 8 1 -0.08 0.25 0.28 0.02 0.01 -0.43 -0.03 -0.14 0.45 9 1 0.08 0.14 0.00 0.30 -0.19 0.02 -0.08 -0.16 0.04 10 1 -0.02 0.49 -0.12 -0.22 0.08 -0.26 0.04 0.00 0.07 11 1 0.18 -0.22 0.00 -0.14 0.04 0.03 0.05 0.13 0.03 12 1 0.16 -0.16 0.02 0.15 -0.11 0.09 -0.11 -0.09 0.02 13 1 -0.38 0.10 -0.25 0.01 0.00 0.20 0.10 0.03 -0.50 14 1 -0.01 -0.12 0.02 0.02 -0.56 -0.01 -0.15 -0.49 0.02 13 14 15 A A A Frequencies -- 999.0720 1049.9615 1065.4958 Red. masses -- 1.5816 2.4720 1.2817 Frc consts -- 0.9301 1.6056 0.8573 IR Inten -- 16.3825 1.7548 2.0599 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.06 -0.07 0.00 0.00 -0.03 0.01 0.00 2 6 -0.04 0.07 -0.02 0.01 0.05 -0.01 -0.01 0.01 0.01 3 6 0.02 0.08 0.02 -0.01 0.04 0.01 0.01 0.01 0.00 4 6 0.09 0.00 -0.08 -0.04 -0.16 -0.03 -0.02 -0.02 0.05 5 6 -0.03 -0.04 0.08 0.20 0.11 0.09 0.08 -0.01 -0.10 6 6 0.01 0.01 -0.09 -0.14 -0.10 -0.08 -0.04 -0.02 0.05 7 1 0.00 -0.32 0.16 0.06 0.01 0.01 -0.11 -0.05 0.03 8 1 -0.01 -0.13 -0.17 -0.08 0.66 0.10 -0.03 0.18 0.00 9 1 -0.28 0.26 -0.04 -0.05 -0.18 0.01 0.08 0.63 -0.15 10 1 0.30 -0.29 0.34 0.00 0.25 0.02 -0.01 -0.61 0.05 11 1 0.06 -0.21 -0.07 0.41 0.04 -0.03 -0.05 0.13 0.03 12 1 -0.14 0.08 -0.09 0.09 0.14 -0.01 0.28 -0.09 0.09 13 1 -0.03 -0.03 0.30 0.18 -0.23 0.17 0.00 -0.01 -0.12 14 1 -0.27 -0.28 0.03 -0.06 -0.08 0.01 -0.04 0.02 0.01 16 17 18 A A A Frequencies -- 1125.8977 1129.8070 1180.8105 Red. masses -- 1.2284 1.2228 1.2809 Frc consts -- 0.9175 0.9196 1.0523 IR Inten -- 0.3874 1.5967 0.6731 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.04 -0.07 -0.02 -0.06 0.01 0.05 0.02 2 6 -0.01 -0.04 -0.03 0.01 0.05 0.05 0.01 -0.02 -0.01 3 6 0.03 -0.04 0.04 -0.01 0.02 0.01 0.06 -0.03 0.05 4 6 -0.06 0.03 0.01 0.01 0.01 0.02 -0.07 -0.04 -0.06 5 6 -0.02 -0.01 0.00 0.02 -0.02 -0.01 0.03 0.04 0.02 6 6 0.03 0.03 -0.06 -0.03 -0.02 -0.03 -0.04 -0.01 0.00 7 1 -0.19 -0.16 0.01 0.60 0.41 -0.07 0.00 -0.06 0.01 8 1 0.04 0.15 0.00 -0.08 -0.47 0.04 0.01 -0.51 -0.11 9 1 -0.04 0.09 -0.01 0.04 0.09 -0.01 -0.13 0.09 -0.06 10 1 -0.10 -0.11 -0.06 0.02 -0.11 0.04 -0.03 0.11 -0.01 11 1 0.58 0.41 0.07 0.28 0.17 0.03 0.13 0.08 0.01 12 1 -0.44 -0.26 -0.06 -0.19 -0.17 -0.02 0.41 0.32 0.03 13 1 -0.15 0.08 0.06 0.07 -0.08 0.05 -0.54 0.21 -0.04 14 1 0.19 -0.09 0.02 0.08 0.02 0.01 0.13 -0.11 0.03 19 20 21 A A A Frequencies -- 1187.1955 1194.1959 1215.6085 Red. masses -- 1.7571 1.1660 1.6249 Frc consts -- 1.4591 0.9797 1.4147 IR Inten -- 10.0819 8.2611 0.7412 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.02 -0.01 -0.02 0.00 -0.09 -0.01 0.01 2 6 -0.01 -0.01 -0.03 0.04 0.03 -0.01 0.12 0.12 0.03 3 6 0.07 -0.06 0.13 0.06 -0.02 0.06 0.08 -0.06 -0.03 4 6 -0.09 0.09 -0.11 -0.05 -0.04 -0.02 -0.04 0.06 0.02 5 6 -0.08 -0.04 0.01 -0.01 0.00 -0.01 -0.01 -0.04 0.00 6 6 0.06 0.02 0.02 0.00 0.01 0.00 -0.04 0.00 -0.01 7 1 0.41 0.14 -0.06 -0.03 -0.04 0.02 -0.51 -0.22 0.11 8 1 -0.03 0.40 0.07 0.00 -0.08 -0.02 -0.08 -0.36 -0.08 9 1 -0.31 -0.09 0.01 -0.15 0.59 -0.15 0.01 -0.22 0.07 10 1 -0.06 -0.25 -0.04 -0.10 0.52 -0.12 -0.12 -0.07 -0.14 11 1 0.06 0.01 -0.01 -0.26 -0.12 0.00 0.23 0.12 0.02 12 1 0.37 0.28 0.03 -0.24 -0.12 -0.06 0.17 0.08 0.03 13 1 0.36 -0.11 -0.01 0.27 -0.11 0.00 0.41 -0.19 0.01 14 1 0.15 -0.11 0.10 0.16 -0.06 0.04 -0.24 0.17 -0.02 22 23 24 A A A Frequencies -- 1233.1548 1260.0956 1298.1056 Red. masses -- 1.1913 1.1201 1.2349 Frc consts -- 1.0674 1.0479 1.2260 IR Inten -- 3.0585 21.3892 30.5853 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.02 0.02 0.01 2 6 -0.01 0.03 0.08 0.00 0.00 0.01 0.00 -0.01 -0.01 3 6 -0.06 0.02 -0.05 -0.01 0.01 -0.01 0.01 -0.01 0.02 4 6 0.02 0.02 -0.04 -0.01 0.00 -0.01 0.03 0.05 0.00 5 6 0.00 0.00 0.01 0.06 -0.07 0.01 0.11 0.05 0.01 6 6 -0.02 -0.01 0.00 -0.01 0.00 0.00 -0.04 -0.02 0.00 7 1 -0.24 -0.05 0.09 -0.01 -0.01 0.01 0.02 -0.01 0.00 8 1 -0.02 -0.04 0.01 0.00 0.00 0.00 0.01 -0.11 -0.02 9 1 -0.02 -0.08 -0.01 0.07 -0.06 -0.01 -0.56 -0.15 0.19 10 1 0.07 -0.12 0.06 0.03 -0.05 0.07 -0.26 -0.34 -0.46 11 1 -0.01 -0.12 -0.06 -0.36 0.43 0.40 -0.29 -0.18 -0.02 12 1 0.07 -0.02 0.05 -0.22 0.47 -0.47 -0.25 -0.15 -0.04 13 1 0.12 -0.07 0.02 0.04 -0.01 0.00 -0.05 0.00 0.00 14 1 0.88 -0.25 -0.08 0.06 -0.03 -0.01 0.00 -0.01 0.02 25 26 27 A A A Frequencies -- 1320.0924 1333.6043 1597.2003 Red. masses -- 1.7736 2.2100 8.0293 Frc consts -- 1.8210 2.3158 12.0683 IR Inten -- 11.2945 3.3293 6.7234 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.10 0.03 0.11 0.19 0.04 0.03 -0.05 0.02 2 6 -0.02 -0.06 -0.04 -0.09 -0.12 -0.04 0.46 -0.01 -0.28 3 6 0.03 -0.04 0.05 -0.05 0.05 -0.02 -0.51 0.03 0.28 4 6 -0.13 0.08 -0.06 0.10 -0.06 0.04 0.04 -0.02 -0.02 5 6 0.09 0.03 0.01 -0.06 -0.05 -0.01 0.00 -0.01 0.01 6 6 -0.08 -0.01 -0.01 -0.09 0.01 -0.01 -0.04 0.06 -0.01 7 1 0.03 -0.04 -0.03 0.07 -0.04 -0.04 -0.12 0.03 -0.33 8 1 0.05 -0.24 -0.05 0.09 -0.26 -0.05 0.07 -0.18 -0.05 9 1 0.47 -0.18 -0.11 -0.22 0.13 0.05 -0.05 0.03 -0.01 10 1 0.21 -0.15 0.46 -0.07 0.07 -0.20 0.09 -0.19 0.18 11 1 -0.21 -0.26 -0.09 0.27 0.19 0.04 0.04 0.01 -0.01 12 1 -0.20 -0.24 0.04 0.26 0.16 0.03 0.06 0.05 0.01 13 1 0.28 -0.13 0.01 0.64 -0.27 0.04 0.03 0.03 -0.01 14 1 -0.06 -0.02 0.03 -0.06 -0.05 -0.01 0.17 0.16 0.23 28 29 30 A A A Frequencies -- 1671.5051 2666.1785 2690.4959 Red. masses -- 8.8417 1.0831 1.0886 Frc consts -- 14.5546 4.5363 4.6427 IR Inten -- 1.1352 13.8486 50.3850 Atom AN X Y Z X Y Z X Y Z 1 6 -0.30 0.46 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.07 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.06 0.01 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 4 6 0.01 0.00 0.00 0.01 -0.01 -0.03 -0.03 0.01 0.07 5 6 -0.05 0.04 0.00 -0.01 0.00 0.08 0.00 0.00 0.04 6 6 0.41 -0.47 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.11 -0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.01 8 1 -0.28 -0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 0.02 0.00 0.08 0.08 0.29 -0.18 -0.16 -0.60 10 1 0.01 0.01 0.02 -0.24 0.00 0.13 0.54 0.00 -0.29 11 1 -0.18 -0.05 0.05 -0.17 0.33 -0.51 -0.08 0.17 -0.26 12 1 -0.22 -0.08 -0.09 0.28 -0.34 -0.47 0.11 -0.15 -0.19 13 1 -0.18 -0.21 -0.07 0.00 0.01 0.00 0.00 0.00 0.00 14 1 0.01 -0.01 0.03 0.00 0.00 -0.04 0.00 0.00 0.15 31 32 33 A A A Frequencies -- 2735.1888 2743.0865 2746.7543 Red. masses -- 1.0491 1.0672 1.0672 Frc consts -- 4.6243 4.7311 4.7438 IR Inten -- 29.8759 92.0917 61.5088 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.01 3 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.05 4 6 0.00 0.01 0.00 0.02 0.00 -0.01 0.02 0.00 0.00 5 6 -0.03 0.05 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 6 6 -0.01 -0.01 0.00 0.01 0.05 0.01 -0.01 -0.05 -0.01 7 1 0.00 -0.02 -0.04 0.01 -0.08 -0.16 0.01 -0.05 -0.11 8 1 0.01 0.00 0.00 0.13 0.00 0.01 -0.17 0.00 -0.02 9 1 -0.01 -0.01 -0.04 -0.02 -0.03 -0.10 -0.02 -0.03 -0.12 10 1 -0.01 0.00 0.00 -0.21 0.00 0.12 -0.23 0.00 0.14 11 1 0.16 -0.33 0.58 0.02 -0.03 0.05 -0.03 0.06 -0.10 12 1 0.28 -0.34 -0.54 0.02 -0.02 -0.04 -0.06 0.07 0.12 13 1 0.07 0.18 0.02 -0.25 -0.63 -0.08 0.25 0.61 0.08 14 1 0.00 0.00 0.07 0.02 -0.01 0.64 0.02 -0.01 0.62 34 35 36 A A A Frequencies -- 2755.5925 2770.3981 2773.3621 Red. masses -- 1.0531 1.0745 1.0785 Frc consts -- 4.7115 4.8591 4.8873 IR Inten -- 37.9302 142.1739 66.4896 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 -0.01 2 6 0.00 0.01 0.02 0.01 -0.03 -0.07 0.00 0.00 0.00 3 6 -0.01 0.00 -0.02 0.00 0.00 -0.03 0.00 0.00 0.00 4 6 -0.05 -0.01 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 7 1 0.02 -0.12 -0.27 -0.07 0.38 0.84 0.00 0.02 0.05 8 1 0.04 0.00 0.00 -0.04 0.00 0.00 0.97 -0.02 0.09 9 1 0.14 0.16 0.61 0.04 0.04 0.17 0.00 -0.01 -0.02 10 1 0.54 -0.01 -0.33 0.11 0.00 -0.07 -0.03 0.00 0.02 11 1 0.00 0.00 0.01 0.01 -0.02 0.03 -0.01 0.02 -0.03 12 1 -0.01 0.01 0.01 0.01 -0.01 -0.01 -0.02 0.02 0.03 13 1 0.02 0.04 0.01 -0.01 -0.03 0.00 0.08 0.19 0.02 14 1 0.01 -0.01 0.29 0.01 0.00 0.30 0.00 0.00 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 313.44951 389.94097 619.99460 X 0.99980 -0.02000 0.00178 Y 0.01997 0.99970 0.01394 Z -0.00206 -0.01390 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27632 0.22212 0.13970 Rotational constants (GHZ): 5.75768 4.62824 2.91090 Zero-point vibrational energy 296058.5 (Joules/Mol) 70.75968 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 238.30 452.35 542.58 723.15 749.67 (Kelvin) 956.36 1079.59 1178.57 1219.32 1324.50 1330.67 1361.57 1437.44 1510.66 1533.01 1619.91 1625.54 1698.92 1708.11 1718.18 1748.99 1774.23 1812.99 1867.68 1899.32 1918.76 2298.01 2404.92 3836.03 3871.02 3935.32 3946.68 3951.96 3964.68 3985.98 3990.24 Zero-point correction= 0.112763 (Hartree/Particle) Thermal correction to Energy= 0.118157 Thermal correction to Enthalpy= 0.119101 Thermal correction to Gibbs Free Energy= 0.084398 Sum of electronic and zero-point Energies= 0.235935 Sum of electronic and thermal Energies= 0.241330 Sum of electronic and thermal Enthalpies= 0.242274 Sum of electronic and thermal Free Energies= 0.207571 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 74.145 20.903 73.038 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.830 Vibrational 72.367 14.941 8.153 Vibration 1 0.624 1.885 2.485 Vibration 2 0.702 1.646 1.339 Vibration 3 0.748 1.519 1.051 Vibration 4 0.858 1.244 0.652 Vibration 5 0.876 1.203 0.608 Q Log10(Q) Ln(Q) Total Bot 0.151208D-38 -38.820425 -89.387332 Total V=0 0.111358D+14 13.046722 30.041186 Vib (Bot) 0.544944D-51 -51.263648 -118.038913 Vib (Bot) 1 0.121848D+01 0.085818 0.197603 Vib (Bot) 2 0.599896D+00 -0.221924 -0.511000 Vib (Bot) 3 0.480409D+00 -0.318389 -0.733117 Vib (Bot) 4 0.326236D+00 -0.486468 -1.120133 Vib (Bot) 5 0.309488D+00 -0.509356 -1.172834 Vib (V=0) 0.401327D+01 0.603498 1.389606 Vib (V=0) 1 0.181708D+01 0.259373 0.597229 Vib (V=0) 2 0.128094D+01 0.107530 0.247598 Vib (V=0) 3 0.119339D+01 0.076783 0.176800 Vib (V=0) 4 0.109702D+01 0.040214 0.092595 Vib (V=0) 5 0.108803D+01 0.036642 0.084372 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.985425D+05 4.993624 11.498243 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024549 -0.000012071 0.000006470 2 6 -0.000027716 -0.000089144 0.000018836 3 6 0.000023520 0.000069989 -0.000014886 4 6 0.000020864 0.000034269 0.000001409 5 6 -0.000010786 -0.000013987 -0.000001117 6 6 -0.000000929 -0.000013593 -0.000002960 7 1 0.000002501 0.000008148 -0.000014012 8 1 0.000000582 0.000017226 0.000005490 9 1 0.000003455 -0.000004629 0.000012044 10 1 -0.000004065 -0.000005077 0.000002082 11 1 0.000004249 0.000006722 0.000000957 12 1 -0.000004160 0.000005869 0.000000204 13 1 0.000004473 -0.000008000 -0.000008408 14 1 0.000012563 0.000004278 -0.000006110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089144 RMS 0.000021246 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000086316 RMS 0.000012749 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 --- 0.00175 0.00760 0.01329 0.01527 0.02118 Eigenvalues --- 0.02272 0.03300 0.03362 0.03599 0.04654 Eigenvalues --- 0.05226 0.05743 0.06287 0.07462 0.07588 Eigenvalues --- 0.09097 0.09189 0.09483 0.09747 0.10507 Eigenvalues --- 0.15077 0.16626 0.23516 0.25061 0.25282 Eigenvalues --- 0.25637 0.26685 0.27195 0.27498 0.27991 Eigenvalues --- 0.29318 0.33555 0.38191 0.40771 0.56740 Eigenvalues --- 0.67745 Angle between quadratic step and forces= 67.80 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011911 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77494 0.00001 0.00000 -0.00003 -0.00003 2.77491 R2 2.56544 -0.00002 0.00000 -0.00002 -0.00002 2.56542 R3 2.03493 -0.00002 0.00000 -0.00005 -0.00005 2.03488 R4 2.59224 0.00009 0.00000 0.00017 0.00017 2.59241 R5 2.03731 -0.00001 0.00000 -0.00006 -0.00006 2.03725 R6 2.81192 0.00002 0.00000 0.00001 0.00001 2.81194 R7 2.05520 0.00001 0.00000 -0.00001 -0.00001 2.05519 R8 3.00443 0.00002 0.00000 0.00008 0.00008 3.00452 R9 2.08248 0.00001 0.00000 0.00005 0.00005 2.08253 R10 2.07684 -0.00001 0.00000 -0.00004 -0.00004 2.07680 R11 2.88866 0.00002 0.00000 -0.00002 -0.00002 2.88864 R12 2.08915 0.00000 0.00000 -0.00001 -0.00001 2.08914 R13 2.09023 0.00001 0.00000 0.00003 0.00003 2.09026 R14 2.05532 -0.00001 0.00000 -0.00001 -0.00001 2.05531 A1 1.90962 0.00000 0.00000 0.00002 0.00002 1.90964 A2 2.16853 0.00001 0.00000 0.00007 0.00007 2.16860 A3 2.20048 -0.00001 0.00000 -0.00008 -0.00008 2.20041 A4 1.86978 0.00000 0.00000 0.00007 0.00007 1.86985 A5 2.07957 0.00000 0.00000 0.00009 0.00009 2.07966 A6 2.19691 0.00000 0.00000 -0.00011 -0.00011 2.19680 A7 1.96209 0.00000 0.00000 0.00002 0.00002 1.96211 A8 2.12282 0.00000 0.00000 0.00004 0.00004 2.12285 A9 2.03281 0.00000 0.00000 0.00006 0.00006 2.03287 A10 1.71206 -0.00001 0.00000 -0.00002 -0.00002 1.71204 A11 2.00093 0.00001 0.00000 0.00001 0.00001 2.00094 A12 2.00525 0.00000 0.00000 0.00004 0.00004 2.00529 A13 1.93025 -0.00001 0.00000 -0.00005 -0.00005 1.93020 A14 1.93743 0.00001 0.00000 -0.00002 -0.00002 1.93741 A15 1.87447 0.00000 0.00000 0.00003 0.00003 1.87450 A16 2.03947 0.00001 0.00000 0.00004 0.00004 2.03951 A17 1.89668 -0.00001 0.00000 -0.00006 -0.00006 1.89661 A18 1.87467 0.00000 0.00000 -0.00002 -0.00002 1.87465 A19 1.89208 0.00000 0.00000 0.00010 0.00010 1.89218 A20 1.88683 0.00000 0.00000 -0.00001 -0.00001 1.88682 A21 1.86712 0.00000 0.00000 -0.00005 -0.00005 1.86706 A22 2.18446 0.00001 0.00000 0.00002 0.00002 2.18448 A23 2.11854 -0.00002 0.00000 -0.00010 -0.00010 2.11843 A24 1.97977 0.00001 0.00000 0.00009 0.00009 1.97986 D1 -0.80717 0.00001 0.00000 0.00007 0.00007 -0.80710 D2 1.82710 0.00000 0.00000 0.00013 0.00013 1.82723 D3 2.43153 0.00000 0.00000 -0.00001 -0.00001 2.43152 D4 -1.21738 0.00000 0.00000 0.00005 0.00005 -1.21734 D5 0.08276 0.00000 0.00000 0.00004 0.00004 0.08280 D6 -3.02584 0.00000 0.00000 -0.00006 -0.00006 -3.02590 D7 3.12503 0.00001 0.00000 0.00013 0.00013 3.12516 D8 0.01643 0.00000 0.00000 0.00004 0.00004 0.01647 D9 1.52093 -0.00001 0.00000 -0.00011 -0.00011 1.52082 D10 -1.01200 0.00000 0.00000 -0.00032 -0.00032 -1.01232 D11 -1.06955 -0.00001 0.00000 -0.00026 -0.00026 -1.06981 D12 2.68070 0.00000 0.00000 -0.00047 -0.00047 2.68023 D13 -1.15289 0.00001 0.00000 0.00006 0.00006 -1.15284 D14 0.89158 0.00000 0.00000 -0.00001 -0.00001 0.89156 D15 3.07569 0.00001 0.00000 0.00007 0.00007 3.07576 D16 1.41366 0.00001 0.00000 0.00025 0.00025 1.41391 D17 -2.82505 0.00000 0.00000 0.00018 0.00018 -2.82488 D18 -0.64094 0.00001 0.00000 0.00026 0.00026 -0.64068 D19 0.33591 0.00001 0.00000 0.00010 0.00010 0.33601 D20 2.48274 0.00001 0.00000 0.00021 0.00021 2.48295 D21 -1.78627 0.00000 0.00000 0.00011 0.00011 -1.78616 D22 -1.76241 0.00000 0.00000 0.00013 0.00013 -1.76228 D23 0.38443 0.00001 0.00000 0.00023 0.00023 0.38466 D24 2.39860 0.00000 0.00000 0.00013 0.00013 2.39873 D25 2.44192 0.00000 0.00000 0.00013 0.00013 2.44205 D26 -1.69443 0.00000 0.00000 0.00024 0.00024 -1.69419 D27 0.31975 0.00000 0.00000 0.00013 0.00013 0.31988 D28 0.13079 0.00000 0.00000 -0.00012 -0.00012 0.13067 D29 -3.04149 0.00000 0.00000 -0.00004 -0.00004 -3.04153 D30 -2.01841 0.00000 0.00000 -0.00015 -0.00015 -2.01856 D31 1.09249 0.00000 0.00000 -0.00006 -0.00006 1.09243 D32 2.24659 0.00000 0.00000 -0.00013 -0.00013 2.24646 D33 -0.92570 0.00001 0.00000 -0.00004 -0.00004 -0.92574 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000533 0.001800 YES RMS Displacement 0.000119 0.001200 YES Predicted change in Energy=-2.084991D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4684 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3576 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0768 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3718 -DE/DX = 0.0001 ! ! R5 R(2,7) 1.0781 -DE/DX = 0.0 ! ! R6 R(3,4) 1.488 -DE/DX = 0.0 ! ! R7 R(3,14) 1.0876 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5899 -DE/DX = 0.0 ! ! R9 R(4,9) 1.102 -DE/DX = 0.0 ! ! R10 R(4,10) 1.099 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5286 -DE/DX = 0.0 ! ! R12 R(5,11) 1.1055 -DE/DX = 0.0 ! ! R13 R(5,12) 1.1061 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0876 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.4131 -DE/DX = 0.0 ! ! A2 A(2,1,8) 124.2476 -DE/DX = 0.0 ! ! A3 A(6,1,8) 126.0785 -DE/DX = 0.0 ! ! A4 A(1,2,3) 107.1304 -DE/DX = 0.0 ! ! A5 A(1,2,7) 119.1506 -DE/DX = 0.0 ! ! A6 A(3,2,7) 125.8738 -DE/DX = 0.0 ! ! A7 A(2,3,4) 112.4195 -DE/DX = 0.0 ! ! A8 A(2,3,14) 121.6284 -DE/DX = 0.0 ! ! A9 A(4,3,14) 116.4717 -DE/DX = 0.0 ! ! A10 A(3,4,5) 98.0941 -DE/DX = 0.0 ! ! A11 A(3,4,9) 114.6451 -DE/DX = 0.0 ! ! A12 A(3,4,10) 114.8925 -DE/DX = 0.0 ! ! A13 A(5,4,9) 110.5952 -DE/DX = 0.0 ! ! A14 A(5,4,10) 111.0065 -DE/DX = 0.0 ! ! A15 A(9,4,10) 107.3992 -DE/DX = 0.0 ! ! A16 A(4,5,6) 116.8531 -DE/DX = 0.0 ! ! A17 A(4,5,11) 108.6715 -DE/DX = 0.0 ! ! A18 A(4,5,12) 107.4107 -DE/DX = 0.0 ! ! A19 A(6,5,11) 108.4081 -DE/DX = 0.0 ! ! A20 A(6,5,12) 108.1074 -DE/DX = 0.0 ! ! A21 A(11,5,12) 106.9779 -DE/DX = 0.0 ! ! A22 A(1,6,5) 125.1606 -DE/DX = 0.0 ! ! A23 A(1,6,13) 121.3832 -DE/DX = 0.0 ! ! A24 A(5,6,13) 113.4325 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -46.2472 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 104.6853 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 139.3165 -DE/DX = 0.0 ! ! D4 D(8,1,2,7) -69.751 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 4.7421 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -173.3679 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.0513 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.9413 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 87.1429 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) -57.9834 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) -61.2808 -DE/DX = 0.0 ! ! D12 D(7,2,3,14) 153.5929 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -66.0559 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 51.0835 -DE/DX = 0.0 ! ! D15 D(2,3,4,10) 176.2238 -DE/DX = 0.0 ! ! D16 D(14,3,4,5) 80.9969 -DE/DX = 0.0 ! ! D17 D(14,3,4,9) -161.8636 -DE/DX = 0.0 ! ! D18 D(14,3,4,10) -36.7233 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 19.246 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 142.2507 -DE/DX = 0.0 ! ! D21 D(3,4,5,12) -102.3455 -DE/DX = 0.0 ! ! D22 D(9,4,5,6) -100.9785 -DE/DX = 0.0 ! ! D23 D(9,4,5,11) 22.0262 -DE/DX = 0.0 ! ! D24 D(9,4,5,12) 137.4299 -DE/DX = 0.0 ! ! D25 D(10,4,5,6) 139.9118 -DE/DX = 0.0 ! ! D26 D(10,4,5,11) -97.0835 -DE/DX = 0.0 ! ! D27 D(10,4,5,12) 18.3203 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) 7.4937 -DE/DX = 0.0 ! ! D29 D(4,5,6,13) -174.2648 -DE/DX = 0.0 ! ! D30 D(11,5,6,1) -115.6466 -DE/DX = 0.0 ! ! D31 D(11,5,6,13) 62.5948 -DE/DX = 0.0 ! ! D32 D(12,5,6,1) 128.7198 -DE/DX = 0.0 ! ! D33 D(12,5,6,13) -53.0387 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-293|Freq|RPM6|ZDO|C6H8|HYT215|31-Oct-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,2.8136687256,-1.0431579982,2.4897235928|C,4.2512 697659,-0.9620689128,2.7778643405|C,4.6324006237,0.339060566,2.5692703 074|C,4.4460682377,1.185822198,3.778583575|C,2.8587456076,1.1294813126 ,3.8488984894|C,2.1739145866,-0.0074535753,3.0905817216|H,4.6813427046 ,-1.6385298079,3.4987914482|H,2.3459213055,-1.8586074872,1.9645182959| H,4.8897273457,0.7751270615,4.69994382|H,4.7994100249,2.2215197135,3.6 770328558|H,2.5531794007,1.0751973311,4.9099711381|H,2.475607322,2.087 8147673,3.4510728427|H,1.0885656784,0.0629013942,3.0934041288|H,4.4897 736312,0.8280751374,1.6083754438||Version=EM64W-G09RevD.01|State=1-A|H 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 31 16:09:50 2017.