Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7292. 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 16-Mar-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 1\cycloh exene.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 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=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=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=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.4878 -0.6446 0. C 0.69184 0.10727 -0.00001 C 0.63053 1.50469 0.00001 C -0.61044 2.15036 0. C -1.78998 1.39854 -0.00001 C -1.72866 0.00101 0.00001 H -0.46009 -1.27637 -0.86313 H 1.25283 -0.18462 0.86312 H 1.16379 1.84457 0.86315 H -0.63817 2.78213 0.86313 H -2.73919 1.89241 -0.00002 H -2.63097 -0.5741 0.00002 H -0.63816 2.78212 -0.86314 H 1.1638 1.84459 -0.86312 H 1.25281 -0.1846 -0.86315 H -0.46008 -1.27637 0.86313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3989 estimate D2E/DX2 ! ! R2 R(1,6) 1.3988 estimate D2E/DX2 ! ! R3 R(1,7) 1.07 estimate D2E/DX2 ! ! R4 R(1,16) 1.07 estimate D2E/DX2 ! ! R5 R(2,3) 1.3988 estimate D2E/DX2 ! ! R6 R(2,8) 1.07 estimate D2E/DX2 ! ! R7 R(2,15) 1.07 estimate D2E/DX2 ! ! R8 R(3,4) 1.3989 estimate D2E/DX2 ! ! R9 R(3,9) 1.07 estimate D2E/DX2 ! ! R10 R(3,14) 1.07 estimate D2E/DX2 ! ! R11 R(4,5) 1.3988 estimate D2E/DX2 ! ! R12 R(4,10) 1.07 estimate D2E/DX2 ! ! R13 R(4,13) 1.07 estimate D2E/DX2 ! ! R14 R(5,6) 1.3989 estimate D2E/DX2 ! ! R15 R(5,11) 1.07 estimate D2E/DX2 ! ! R16 R(6,12) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0001 estimate D2E/DX2 ! ! A2 A(2,1,7) 107.1877 estimate D2E/DX2 ! ! A3 A(2,1,16) 107.1877 estimate D2E/DX2 ! ! A4 A(6,1,7) 107.1877 estimate D2E/DX2 ! ! A5 A(6,1,16) 107.1877 estimate D2E/DX2 ! ! A6 A(7,1,16) 107.5431 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0002 estimate D2E/DX2 ! ! A8 A(1,2,8) 107.1877 estimate D2E/DX2 ! ! A9 A(1,2,15) 107.1877 estimate D2E/DX2 ! ! A10 A(3,2,8) 107.1877 estimate D2E/DX2 ! ! A11 A(3,2,15) 107.1877 estimate D2E/DX2 ! ! A12 A(8,2,15) 107.543 estimate D2E/DX2 ! ! A13 A(2,3,4) 119.9998 estimate D2E/DX2 ! ! A14 A(2,3,9) 107.1878 estimate D2E/DX2 ! ! A15 A(2,3,14) 107.1878 estimate D2E/DX2 ! ! A16 A(4,3,9) 107.1878 estimate D2E/DX2 ! ! A17 A(4,3,14) 107.1878 estimate D2E/DX2 ! ! A18 A(9,3,14) 107.5431 estimate D2E/DX2 ! ! A19 A(3,4,5) 119.9999 estimate D2E/DX2 ! ! A20 A(3,4,10) 107.1877 estimate D2E/DX2 ! ! A21 A(3,4,13) 107.1877 estimate D2E/DX2 ! ! A22 A(5,4,10) 107.1877 estimate D2E/DX2 ! ! A23 A(5,4,13) 107.1877 estimate D2E/DX2 ! ! A24 A(10,4,13) 107.5431 estimate D2E/DX2 ! ! A25 A(4,5,6) 120.0001 estimate D2E/DX2 ! ! A26 A(4,5,11) 120.0 estimate D2E/DX2 ! ! A27 A(6,5,11) 120.0 estimate D2E/DX2 ! ! A28 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A29 A(1,6,12) 120.0 estimate D2E/DX2 ! ! A30 A(5,6,12) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0007 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 122.3957 estimate D2E/DX2 ! ! D3 D(6,1,2,15) -122.3943 estimate D2E/DX2 ! ! D4 D(7,1,2,3) 122.3957 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -115.2093 estimate D2E/DX2 ! ! D6 D(7,1,2,15) 0.0007 estimate D2E/DX2 ! ! D7 D(16,1,2,3) -122.3942 estimate D2E/DX2 ! ! D8 D(16,1,2,8) 0.0007 estimate D2E/DX2 ! ! D9 D(16,1,2,15) 115.2108 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 0.0005 estimate D2E/DX2 ! ! D11 D(2,1,6,12) -179.9995 estimate D2E/DX2 ! ! D12 D(7,1,6,5) -122.3944 estimate D2E/DX2 ! ! D13 D(7,1,6,12) 57.6056 estimate D2E/DX2 ! ! D14 D(16,1,6,5) 122.3955 estimate D2E/DX2 ! ! D15 D(16,1,6,12) -57.6045 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -0.0014 estimate D2E/DX2 ! ! D17 D(1,2,3,9) 122.3935 estimate D2E/DX2 ! ! D18 D(1,2,3,14) -122.3963 estimate D2E/DX2 ! ! D19 D(8,2,3,4) -122.3964 estimate D2E/DX2 ! ! D20 D(8,2,3,9) -0.0015 estimate D2E/DX2 ! ! D21 D(8,2,3,14) 115.2087 estimate D2E/DX2 ! ! D22 D(15,2,3,4) 122.3936 estimate D2E/DX2 ! ! D23 D(15,2,3,9) -115.2115 estimate D2E/DX2 ! ! D24 D(15,2,3,14) -0.0013 estimate D2E/DX2 ! ! D25 D(2,3,4,5) 0.0008 estimate D2E/DX2 ! ! D26 D(2,3,4,10) 122.3957 estimate D2E/DX2 ! ! D27 D(2,3,4,13) -122.3941 estimate D2E/DX2 ! ! D28 D(9,3,4,5) -122.3941 estimate D2E/DX2 ! ! D29 D(9,3,4,10) 0.0008 estimate D2E/DX2 ! ! D30 D(9,3,4,13) 115.211 estimate D2E/DX2 ! ! D31 D(14,3,4,5) 122.3957 estimate D2E/DX2 ! ! D32 D(14,3,4,10) -115.2094 estimate D2E/DX2 ! ! D33 D(14,3,4,13) 0.0008 estimate D2E/DX2 ! ! D34 D(3,4,5,6) 0.0004 estimate D2E/DX2 ! ! D35 D(3,4,5,11) -179.9996 estimate D2E/DX2 ! ! D36 D(10,4,5,6) -122.3945 estimate D2E/DX2 ! ! D37 D(10,4,5,11) 57.6055 estimate D2E/DX2 ! ! D38 D(13,4,5,6) 122.3953 estimate D2E/DX2 ! ! D39 D(13,4,5,11) -57.6047 estimate D2E/DX2 ! ! D40 D(4,5,6,1) -0.0011 estimate D2E/DX2 ! ! D41 D(4,5,6,12) 179.9989 estimate D2E/DX2 ! ! D42 D(11,5,6,1) 179.9989 estimate D2E/DX2 ! ! D43 D(11,5,6,12) -0.0011 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.487805 -0.644599 0.000000 2 6 0 0.691835 0.107272 -0.000008 3 6 0 0.630526 1.504688 0.000006 4 6 0 -0.610442 2.150356 -0.000001 5 6 0 -1.789984 1.398544 -0.000005 6 6 0 -1.728664 0.001010 0.000007 7 1 0 -0.460090 -1.276369 -0.863133 8 1 0 1.252834 -0.184616 0.863115 9 1 0 1.163785 1.844568 0.863149 10 1 0 -0.638166 2.782126 0.863131 11 1 0 -2.739193 1.892409 -0.000017 12 1 0 -2.630968 -0.574096 0.000022 13 1 0 -0.638158 2.782123 -0.863136 14 1 0 1.163804 1.844586 -0.863118 15 1 0 1.252812 -0.184600 -0.863151 16 1 0 -0.460079 -1.276368 0.863134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398878 0.000000 3 C 2.422829 1.398760 0.000000 4 C 2.797644 2.422833 1.398888 0.000000 5 C 2.422830 2.797643 2.422836 1.398764 0.000000 6 C 1.398764 2.422830 2.797646 2.422831 1.398879 7 H 1.070000 1.996592 3.109458 3.536954 3.109464 8 H 1.996591 1.070000 1.996490 3.109479 3.536964 9 H 3.109458 1.996491 1.070000 1.996601 3.109457 10 H 3.536955 3.109463 1.996601 1.070000 1.996494 11 H 3.391925 3.867643 3.391951 2.144322 1.070000 12 H 2.144323 3.391944 3.867646 3.391926 2.144426 13 H 3.536953 3.109454 1.996601 1.070000 1.996494 14 H 3.109474 1.996491 1.070000 1.996601 3.109467 15 H 1.996591 1.070000 1.996490 3.109463 3.536944 16 H 1.070000 1.996592 3.109450 3.536954 3.109470 6 7 8 9 10 6 C 0.000000 7 H 1.996494 0.000000 8 H 3.109460 2.665702 0.000000 9 H 3.536945 3.918835 2.031137 0.000000 10 H 3.109466 4.413965 3.518159 2.031267 0.000000 11 H 2.144425 3.997553 4.582063 3.997572 2.439453 12 H 1.070000 2.439454 3.997568 4.582039 3.997555 13 H 3.109471 4.062397 3.918844 2.665721 1.726267 14 H 3.536966 3.518152 2.665609 1.726267 2.665711 15 H 3.109452 2.031254 1.726267 2.665626 3.918841 16 H 1.996494 1.726267 2.031254 3.518121 4.062399 11 12 13 14 15 11 H 0.000000 12 H 2.468878 0.000000 13 H 2.439449 3.997566 0.000000 14 H 3.997576 4.582066 2.031267 0.000000 15 H 4.582037 3.997565 3.518126 2.031137 0.000000 16 H 3.997566 2.439448 4.413962 3.918839 2.665711 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.398819 0.060061 0.000000 2 6 0 0.699402 -1.151416 0.000008 3 6 0 -0.699358 -1.151447 -0.000006 4 6 0 -1.398825 0.060013 0.000001 5 6 0 -0.699462 1.271390 0.000005 6 6 0 0.699416 1.271414 -0.000007 7 1 0 2.031197 0.060077 0.863133 8 1 0 1.015610 -1.699075 -0.863116 9 1 0 -1.015527 -1.699097 -0.863149 10 1 0 -2.031203 0.060006 -0.863132 11 1 0 -1.234478 2.198028 0.000017 12 1 0 1.234400 2.198071 -0.000022 13 1 0 -2.031200 0.059998 0.863136 14 1 0 -1.015544 -1.699117 0.863118 15 1 0 1.015593 -1.699054 0.863151 16 1 0 2.031196 0.060067 -0.863134 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1547057 5.0382016 2.7121571 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 150.9102676724 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.934933940993E-01 A.U. after 12 cycles NFock= 11 Conv=0.27D-08 -V/T= 1.0043 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17471 -1.03228 -0.98521 -0.81148 -0.79668 Alpha occ. eigenvalues -- -0.64896 -0.63794 -0.58761 -0.55187 -0.54385 Alpha occ. eigenvalues -- -0.49255 -0.48323 -0.48230 -0.41821 -0.41146 Alpha occ. eigenvalues -- -0.39110 -0.32449 Alpha virt. eigenvalues -- 0.04865 0.16053 0.16185 0.18776 0.19109 Alpha virt. eigenvalues -- 0.19667 0.19879 0.21234 0.22752 0.23024 Alpha virt. eigenvalues -- 0.23113 0.24132 0.24178 0.24820 0.25800 Alpha virt. eigenvalues -- 0.25959 0.26458 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.272234 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259164 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.259162 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.272233 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.154230 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.154229 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 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854542 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.868091 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.868091 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854543 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.869107 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.869107 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 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.854543 0.000000 0.000000 0.000000 14 H 0.000000 0.868091 0.000000 0.000000 15 H 0.000000 0.000000 0.868091 0.000000 16 H 0.000000 0.000000 0.000000 0.854543 Mulliken charges: 1 1 C -0.272234 2 C -0.259164 3 C -0.259162 4 C -0.272233 5 C -0.154230 6 C -0.154229 7 H 0.145458 8 H 0.131909 9 H 0.131909 10 H 0.145457 11 H 0.130893 12 H 0.130893 13 H 0.145457 14 H 0.131909 15 H 0.131909 16 H 0.145457 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018682 2 C 0.004654 3 C 0.004656 4 C 0.018682 5 C -0.023337 6 C -0.023336 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.6299 Z= 0.0000 Tot= 0.6299 N-N= 1.509102676724D+02 E-N=-2.584666661509D+02 KE=-2.161903020485D+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 -0.042038140 -0.087059839 0.000001039 2 6 0.087850438 -0.046069976 -0.000001909 3 6 0.083468165 0.053593058 0.000001850 4 6 -0.049491193 0.083038835 -0.000001074 5 6 -0.069831144 -0.115812468 0.000000559 6 6 -0.079706277 0.109251078 -0.000000366 7 1 -0.002702507 -0.028764734 -0.024719667 8 1 0.026010403 -0.013701298 0.023698839 9 1 0.024708922 0.015926303 0.023699363 10 1 -0.005210821 0.028416936 0.024719221 11 1 -0.008139828 0.004381839 0.000000277 12 1 -0.007724652 -0.005077879 -0.000000260 13 1 -0.005210510 0.028416894 -0.024719402 14 1 0.024709553 0.015926829 -0.023698361 15 1 0.026009695 -0.013700840 -0.023699881 16 1 -0.002702103 -0.028764739 0.024719771 ------------------------------------------------------------------- Cartesian Forces: Max 0.115812468 RMS 0.042476936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.154555311 RMS 0.035283205 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02104 0.02104 0.02104 0.02105 0.02105 Eigenvalues --- 0.03764 0.03927 0.04482 0.04767 0.06034 Eigenvalues --- 0.06227 0.06636 0.06714 0.09679 0.10216 Eigenvalues --- 0.10216 0.11005 0.11007 0.11593 0.13046 Eigenvalues --- 0.13434 0.16000 0.16000 0.22023 0.22116 Eigenvalues --- 0.22125 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.41693 0.41769 0.45806 0.45816 Eigenvalues --- 0.45817 0.45826 RFO step: Lambda=-1.79988052D-01 EMin= 2.10388850D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.554 Iteration 1 RMS(Cart)= 0.05598864 RMS(Int)= 0.00032749 Iteration 2 RMS(Cart)= 0.00032952 RMS(Int)= 0.00020023 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00020023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64350 0.15456 0.00000 0.13660 0.13682 2.78031 R2 2.64328 0.10655 0.00000 0.09025 0.09002 2.73330 R3 2.02201 0.03685 0.00000 0.03700 0.03700 2.05900 R4 2.02201 0.03685 0.00000 0.03700 0.03700 2.05900 R5 2.64327 0.15219 0.00000 0.13681 0.13725 2.78052 R6 2.02201 0.03649 0.00000 0.03663 0.03663 2.05864 R7 2.02201 0.03649 0.00000 0.03663 0.03663 2.05864 R8 2.64352 0.15454 0.00000 0.13660 0.13681 2.78032 R9 2.02201 0.03649 0.00000 0.03663 0.03663 2.05864 R10 2.02201 0.03649 0.00000 0.03663 0.03663 2.05864 R11 2.64328 0.10655 0.00000 0.09025 0.09002 2.73330 R12 2.02201 0.03685 0.00000 0.03700 0.03700 2.05900 R13 2.02201 0.03685 0.00000 0.03700 0.03700 2.05900 R14 2.64350 -0.03819 0.00000 -0.03780 -0.03824 2.60526 R15 2.02201 0.00924 0.00000 0.00928 0.00928 2.03129 R16 2.02201 0.00924 0.00000 0.00928 0.00928 2.03129 A1 2.09440 -0.00808 0.00000 -0.01114 -0.01115 2.08324 A2 1.87078 0.00657 0.00000 0.01140 0.01140 1.88218 A3 1.87078 0.00657 0.00000 0.01140 0.01140 1.88218 A4 1.87078 0.00043 0.00000 -0.00020 -0.00015 1.87062 A5 1.87078 0.00043 0.00000 -0.00020 -0.00015 1.87062 A6 1.87698 -0.00634 0.00000 -0.01239 -0.01246 1.86452 A7 2.09440 -0.02200 0.00000 -0.01856 -0.01782 2.07657 A8 1.87078 0.00748 0.00000 0.00752 0.00734 1.87812 A9 1.87078 0.00748 0.00000 0.00752 0.00734 1.87812 A10 1.87078 0.00768 0.00000 0.00790 0.00772 1.87850 A11 1.87078 0.00768 0.00000 0.00790 0.00772 1.87850 A12 1.87698 -0.00799 0.00000 -0.01296 -0.01290 1.86408 A13 2.09439 -0.02200 0.00000 -0.01856 -0.01782 2.07657 A14 1.87078 0.00768 0.00000 0.00790 0.00772 1.87850 A15 1.87078 0.00768 0.00000 0.00790 0.00772 1.87850 A16 1.87078 0.00748 0.00000 0.00752 0.00734 1.87812 A17 1.87078 0.00748 0.00000 0.00752 0.00734 1.87812 A18 1.87698 -0.00799 0.00000 -0.01296 -0.01290 1.86408 A19 2.09439 -0.00807 0.00000 -0.01113 -0.01115 2.08324 A20 1.87078 0.00657 0.00000 0.01140 0.01140 1.88218 A21 1.87078 0.00657 0.00000 0.01140 0.01140 1.88218 A22 1.87078 0.00043 0.00000 -0.00020 -0.00015 1.87062 A23 1.87078 0.00043 0.00000 -0.00020 -0.00015 1.87063 A24 1.87698 -0.00634 0.00000 -0.01239 -0.01246 1.86452 A25 2.09440 0.03007 0.00000 0.02970 0.02898 2.12337 A26 2.09439 -0.01517 0.00000 -0.01506 -0.01470 2.07969 A27 2.09439 -0.01490 0.00000 -0.01463 -0.01427 2.08012 A28 2.09439 0.03007 0.00000 0.02970 0.02898 2.12337 A29 2.09440 -0.01517 0.00000 -0.01506 -0.01470 2.07969 A30 2.09440 -0.01490 0.00000 -0.01463 -0.01427 2.08012 D1 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D2 2.13621 0.00097 0.00000 0.00382 0.00386 2.14006 D3 -2.13618 -0.00097 0.00000 -0.00382 -0.00386 -2.14004 D4 2.13621 0.00046 0.00000 0.00160 0.00157 2.13777 D5 -2.01078 0.00142 0.00000 0.00541 0.00542 -2.00536 D6 0.00001 -0.00051 0.00000 -0.00222 -0.00229 -0.00228 D7 -2.13618 -0.00046 0.00000 -0.00160 -0.00157 -2.13775 D8 0.00001 0.00051 0.00000 0.00222 0.00229 0.00230 D9 2.01081 -0.00142 0.00000 -0.00541 -0.00542 2.00538 D10 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D11 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D12 -2.13619 -0.00345 0.00000 -0.00725 -0.00726 -2.14344 D13 1.00541 -0.00345 0.00000 -0.00725 -0.00726 0.99815 D14 2.13620 0.00345 0.00000 0.00725 0.00726 2.14346 D15 -1.00539 0.00345 0.00000 0.00725 0.00726 -0.99813 D16 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D17 2.13617 0.00087 0.00000 0.00363 0.00367 2.13984 D18 -2.13622 -0.00087 0.00000 -0.00363 -0.00367 -2.13989 D19 -2.13622 -0.00087 0.00000 -0.00363 -0.00367 -2.13989 D20 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D21 2.01077 -0.00174 0.00000 -0.00726 -0.00734 2.00343 D22 2.13617 0.00087 0.00000 0.00363 0.00367 2.13984 D23 -2.01082 0.00174 0.00000 0.00726 0.00734 -2.00348 D24 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D25 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D26 2.13621 0.00046 0.00000 0.00160 0.00157 2.13777 D27 -2.13618 -0.00046 0.00000 -0.00160 -0.00157 -2.13775 D28 -2.13618 -0.00097 0.00000 -0.00382 -0.00386 -2.14004 D29 0.00001 -0.00051 0.00000 -0.00222 -0.00229 -0.00228 D30 2.01081 -0.00142 0.00000 -0.00542 -0.00542 2.00539 D31 2.13621 0.00097 0.00000 0.00382 0.00386 2.14007 D32 -2.01078 0.00142 0.00000 0.00542 0.00542 -2.00536 D33 0.00001 0.00051 0.00000 0.00222 0.00229 0.00230 D34 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D35 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D36 -2.13619 -0.00345 0.00000 -0.00725 -0.00726 -2.14344 D37 1.00541 -0.00345 0.00000 -0.00725 -0.00726 0.99815 D38 2.13620 0.00345 0.00000 0.00725 0.00726 2.14346 D39 -1.00539 0.00345 0.00000 0.00725 0.00726 -0.99814 D40 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D41 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D42 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D43 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 Item Value Threshold Converged? Maximum Force 0.154555 0.000450 NO RMS Force 0.035283 0.000300 NO Maximum Displacement 0.132628 0.001800 NO RMS Displacement 0.055984 0.001200 NO Predicted change in Energy=-8.026803D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.504949 -0.695088 0.000000 2 6 0 0.749640 0.073459 -0.000008 3 6 0 0.685146 1.543434 0.000006 4 6 0 -0.631940 2.199147 -0.000001 5 6 0 -1.828618 1.386722 -0.000005 6 6 0 -1.768186 0.009402 0.000007 7 1 0 -0.498630 -1.344467 -0.874898 8 1 0 1.323017 -0.231651 0.874581 9 1 0 1.229576 1.897571 0.874616 10 1 0 -0.682519 2.846585 0.874896 11 1 0 -2.789166 1.869194 -0.000017 12 1 0 -2.682785 -0.555346 0.000021 13 1 0 -0.682511 2.846582 -0.874901 14 1 0 1.229596 1.897590 -0.874584 15 1 0 1.322995 -0.231634 -0.874619 16 1 0 -0.498619 -1.344466 0.874899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471278 0.000000 3 C 2.535214 1.471390 0.000000 4 C 2.897020 2.535215 1.471284 0.000000 5 C 2.466988 2.893454 2.518644 1.446400 0.000000 6 C 1.446400 2.518641 2.893457 2.466989 1.378645 7 H 1.089578 2.081856 3.241413 3.652454 3.161282 8 H 2.078732 1.089385 2.079108 3.239681 3.649224 9 H 3.239662 2.079109 1.089385 2.078737 3.221565 10 H 3.652454 3.241415 2.081860 1.089578 2.051876 11 H 3.434121 3.968352 3.489551 2.182314 1.074910 12 H 2.182315 3.489547 3.968355 3.434122 2.121610 13 H 3.652452 3.241405 2.081861 1.089578 2.051876 14 H 3.239679 2.079109 1.089385 2.078737 3.221575 15 H 2.078732 1.089385 2.079108 3.239664 3.649204 16 H 1.089578 2.081856 3.241405 3.652454 3.161288 6 7 8 9 10 6 C 0.000000 7 H 2.051876 0.000000 8 H 3.221572 2.759970 0.000000 9 H 3.649206 4.069190 2.131271 0.000000 10 H 3.161283 4.545384 3.673924 2.134652 0.000000 11 H 2.121609 4.042226 4.699843 4.112916 2.481678 12 H 1.074910 2.481679 4.112917 4.699818 4.042228 13 H 3.161288 4.195081 4.069195 2.759984 1.749797 14 H 3.649227 3.673921 2.757167 1.749200 2.759974 15 H 3.221563 2.134646 1.749200 2.757184 4.069192 16 H 2.051876 1.749797 2.134647 3.673889 4.195084 11 12 13 14 15 11 H 0.000000 12 H 2.426872 0.000000 13 H 2.481674 4.042239 0.000000 14 H 4.112921 4.699846 2.134652 0.000000 15 H 4.699817 4.112914 3.673890 2.131271 0.000000 16 H 4.042239 2.481674 4.545382 4.069194 2.759979 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.448509 0.078906 0.000000 2 6 0 0.735700 -1.208169 0.000008 3 6 0 -0.735689 -1.208179 -0.000007 4 6 0 -1.448511 0.078896 0.000001 5 6 0 -0.689328 1.310039 0.000005 6 6 0 0.689317 1.310045 -0.000007 7 1 0 2.097541 0.101061 0.874898 8 1 0 1.065653 -1.767619 -0.874582 9 1 0 -1.065618 -1.767610 -0.874617 10 1 0 -2.097544 0.101044 -0.874896 11 1 0 -1.213445 2.248513 0.000016 12 1 0 1.213427 2.248523 -0.000021 13 1 0 -2.097541 0.101036 0.874901 14 1 0 -1.065636 -1.767630 0.874584 15 1 0 1.065635 -1.767597 0.874619 16 1 0 2.097540 0.101050 -0.874899 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7989011 4.7586665 2.5373689 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.9076167026 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 1\cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.240396639123E-01 A.U. after 11 cycles NFock= 10 Conv=0.33D-08 -V/T= 1.0011 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 -0.017012612 -0.034923760 0.000000783 2 6 0.030451577 -0.015922710 -0.000000868 3 6 0.028935455 0.018530621 0.000000853 4 6 -0.020001606 0.033297585 -0.000000796 5 6 -0.024253582 -0.075254647 0.000000509 6 6 -0.030751218 0.072841248 -0.000000429 7 1 -0.000978367 -0.014442386 -0.012023152 8 1 0.012012103 -0.006495886 0.010491232 9 1 0.011396453 0.007522794 0.010491653 10 1 -0.002239328 0.014301090 0.012023089 11 1 -0.004130928 0.005660600 0.000000295 12 1 -0.003619194 -0.006000610 -0.000000287 13 1 -0.002239141 0.014301061 -0.012023164 14 1 0.011396751 0.007523047 -0.010491158 15 1 0.012011770 -0.006495667 -0.010491745 16 1 -0.000978134 -0.014442380 0.012023185 ------------------------------------------------------------------- Cartesian Forces: Max 0.075254647 RMS 0.020707856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060768133 RMS 0.014932079 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.95D-02 DEPred=-8.03D-02 R= 8.65D-01 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0382D-01 Trust test= 8.65D-01 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02104 0.02104 0.02104 0.02105 0.02105 Eigenvalues --- 0.03761 0.03953 0.04528 0.04793 0.06036 Eigenvalues --- 0.06247 0.06644 0.06705 0.09587 0.10094 Eigenvalues --- 0.10094 0.10959 0.10992 0.11518 0.12976 Eigenvalues --- 0.13370 0.15975 0.16000 0.22010 0.22014 Eigenvalues --- 0.22076 0.37156 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37539 0.41944 0.41964 0.45071 0.45816 Eigenvalues --- 0.45818 0.68279 RFO step: Lambda=-6.77986480D-03 EMin= 2.10390226D-02 Quartic linear search produced a step of 0.98394. Iteration 1 RMS(Cart)= 0.05806425 RMS(Int)= 0.00079482 Iteration 2 RMS(Cart)= 0.00105326 RMS(Int)= 0.00033610 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00033610 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78031 0.06077 0.13462 -0.01420 0.12074 2.90106 R2 2.73330 0.04430 0.08857 -0.00028 0.08790 2.82120 R3 2.05900 0.01826 0.03640 0.01750 0.05390 2.11290 R4 2.05900 0.01826 0.03640 0.01750 0.05390 2.11290 R5 2.78052 0.06072 0.13505 -0.00977 0.12596 2.90648 R6 2.05864 0.01656 0.03604 0.00942 0.04546 2.10410 R7 2.05864 0.01656 0.03604 0.00942 0.04546 2.10410 R8 2.78032 0.06076 0.13461 -0.01420 0.12074 2.90106 R9 2.05864 0.01656 0.03604 0.00942 0.04546 2.10410 R10 2.05864 0.01656 0.03604 0.00942 0.04546 2.10410 R11 2.73330 0.04430 0.08857 -0.00028 0.08790 2.82120 R12 2.05900 0.01826 0.03640 0.01750 0.05390 2.11290 R13 2.05900 0.01826 0.03640 0.01750 0.05390 2.11290 R14 2.60526 -0.03482 -0.03762 -0.08175 -0.12005 2.48521 R15 2.03129 0.00623 0.00913 0.01304 0.02217 2.05345 R16 2.03129 0.00623 0.00913 0.01304 0.02217 2.05345 A1 2.08324 -0.00681 -0.01097 -0.03256 -0.04337 2.03987 A2 1.88218 0.00351 0.01122 0.01226 0.02362 1.90580 A3 1.88218 0.00351 0.01122 0.01226 0.02362 1.90580 A4 1.87062 0.00168 -0.00015 0.01589 0.01607 1.88670 A5 1.87062 0.00168 -0.00015 0.01589 0.01608 1.88670 A6 1.86452 -0.00359 -0.01226 -0.02487 -0.03739 1.82713 A7 2.07657 -0.00801 -0.01754 0.00977 -0.00670 2.06987 A8 1.87812 0.00287 0.00722 0.00226 0.00919 1.88731 A9 1.87812 0.00287 0.00722 0.00226 0.00919 1.88731 A10 1.87850 0.00299 0.00760 0.00333 0.01064 1.88913 A11 1.87850 0.00299 0.00760 0.00333 0.01064 1.88913 A12 1.86408 -0.00359 -0.01269 -0.02537 -0.03791 1.82617 A13 2.07657 -0.00801 -0.01754 0.00977 -0.00670 2.06987 A14 1.87850 0.00299 0.00760 0.00333 0.01064 1.88913 A15 1.87850 0.00299 0.00760 0.00333 0.01064 1.88913 A16 1.87812 0.00287 0.00722 0.00226 0.00919 1.88731 A17 1.87812 0.00287 0.00722 0.00226 0.00919 1.88731 A18 1.86408 -0.00359 -0.01269 -0.02537 -0.03791 1.82617 A19 2.08324 -0.00681 -0.01097 -0.03256 -0.04337 2.03987 A20 1.88218 0.00351 0.01122 0.01226 0.02362 1.90579 A21 1.88218 0.00351 0.01122 0.01226 0.02362 1.90580 A22 1.87062 0.00168 -0.00015 0.01589 0.01607 1.88670 A23 1.87063 0.00168 -0.00015 0.01589 0.01608 1.88670 A24 1.86452 -0.00359 -0.01226 -0.02487 -0.03739 1.82714 A25 2.12337 0.01482 0.02851 0.02279 0.05007 2.17344 A26 2.07969 -0.01066 -0.01447 -0.04953 -0.06339 2.01631 A27 2.08012 -0.00416 -0.01404 0.02675 0.01332 2.09344 A28 2.12337 0.01482 0.02851 0.02279 0.05007 2.17344 A29 2.07969 -0.01066 -0.01447 -0.04953 -0.06339 2.01631 A30 2.08012 -0.00415 -0.01404 0.02675 0.01331 2.09344 D1 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 D2 2.14006 0.00066 0.00380 0.01360 0.01747 2.15753 D3 -2.14004 -0.00066 -0.00379 -0.01360 -0.01746 -2.15750 D4 2.13777 0.00032 0.00154 0.00830 0.00970 2.14747 D5 -2.00536 0.00098 0.00534 0.02190 0.02716 -1.97820 D6 -0.00228 -0.00035 -0.00225 -0.00530 -0.00777 -0.01005 D7 -2.13775 -0.00032 -0.00154 -0.00830 -0.00970 -2.14744 D8 0.00230 0.00035 0.00225 0.00530 0.00777 0.01008 D9 2.00538 -0.00098 -0.00534 -0.02190 -0.02716 1.97822 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D12 -2.14344 -0.00126 -0.00714 -0.00670 -0.01381 -2.15725 D13 0.99815 -0.00126 -0.00714 -0.00670 -0.01381 0.98434 D14 2.14346 0.00126 0.00714 0.00669 0.01381 2.15727 D15 -0.99813 0.00126 0.00714 0.00669 0.01380 -0.98433 D16 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 D17 2.13984 0.00060 0.00361 0.01307 0.01675 2.15659 D18 -2.13989 -0.00060 -0.00361 -0.01308 -0.01676 -2.15664 D19 -2.13989 -0.00060 -0.00361 -0.01308 -0.01676 -2.15664 D20 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D21 2.00343 -0.00120 -0.00722 -0.02615 -0.03351 1.96993 D22 2.13984 0.00060 0.00361 0.01307 0.01675 2.15659 D23 -2.00348 0.00120 0.00722 0.02615 0.03351 -1.96998 D24 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D25 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 D26 2.13777 0.00032 0.00154 0.00830 0.00970 2.14747 D27 -2.13775 -0.00032 -0.00154 -0.00830 -0.00970 -2.14744 D28 -2.14004 -0.00066 -0.00379 -0.01360 -0.01746 -2.15750 D29 -0.00228 -0.00035 -0.00225 -0.00530 -0.00777 -0.01005 D30 2.00539 -0.00098 -0.00534 -0.02190 -0.02716 1.97822 D31 2.14007 0.00066 0.00380 0.01361 0.01747 2.15754 D32 -2.00536 0.00098 0.00534 0.02190 0.02716 -1.97820 D33 0.00230 0.00035 0.00225 0.00530 0.00777 0.01008 D34 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D35 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D36 -2.14344 -0.00126 -0.00714 -0.00670 -0.01381 -2.15725 D37 0.99815 -0.00126 -0.00714 -0.00670 -0.01381 0.98434 D38 2.14346 0.00126 0.00714 0.00669 0.01381 2.15726 D39 -0.99814 0.00126 0.00714 0.00669 0.01380 -0.98433 D40 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D41 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D42 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D43 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 Item Value Threshold Converged? Maximum Force 0.060768 0.000450 NO RMS Force 0.014932 0.000300 NO Maximum Displacement 0.169496 0.001800 NO RMS Displacement 0.058086 0.001200 NO Predicted change in Energy=-1.533415D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.525282 -0.751302 0.000002 2 6 0 0.789135 0.041833 -0.000009 3 6 0 0.721716 1.578398 0.000007 4 6 0 -0.657118 2.253364 -0.000003 5 6 0 -1.848763 1.354043 -0.000003 6 6 0 -1.791115 0.040192 0.000005 7 1 0 -0.542579 -1.434160 -0.885185 8 1 0 1.388535 -0.280704 0.881150 9 1 0 1.290541 1.952176 0.881187 10 1 0 -0.734153 2.932083 0.885183 11 1 0 -2.813214 1.854666 -0.000009 12 1 0 -2.708012 -0.542979 0.000014 13 1 0 -0.734146 2.932080 -0.885191 14 1 0 1.290561 1.952194 -0.881153 15 1 0 1.388511 -0.280688 -0.881190 16 1 0 -0.542569 -1.434159 0.885189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535172 0.000000 3 C 2.642443 1.538043 0.000000 4 C 3.007557 2.642445 1.535175 0.000000 5 C 2.486781 2.946252 2.580252 1.492915 0.000000 6 C 1.492916 2.580251 2.946252 2.486781 1.315115 7 H 1.118101 2.176132 3.384894 3.794008 3.203707 8 H 2.158838 1.113441 2.162712 3.373815 3.732148 9 H 3.373795 2.162712 1.113441 2.158839 3.315040 10 H 3.794009 3.384896 2.176134 1.118100 2.125117 11 H 3.467810 4.032776 3.545709 2.192649 1.086641 12 H 2.192649 3.545707 4.032775 3.467809 2.082547 13 H 3.794008 3.384888 2.176136 1.118100 2.125119 14 H 3.373813 2.162712 1.113441 2.158839 3.315052 15 H 2.158838 1.113442 2.162712 3.373797 3.732128 16 H 1.118101 2.176134 3.384887 3.794010 3.203714 6 7 8 9 10 6 C 0.000000 7 H 2.125116 0.000000 8 H 3.315052 2.860000 0.000000 9 H 3.732127 4.236469 2.235029 0.000000 10 H 3.203708 4.715399 3.850692 2.249360 0.000000 11 H 2.082547 4.093373 4.794887 4.198430 2.503375 12 H 1.086641 2.503374 4.198439 4.794861 4.093373 13 H 3.203713 4.370441 4.236475 2.860011 1.770374 14 H 3.732147 3.850690 2.846251 1.762340 2.859999 15 H 3.315041 2.249361 1.762340 2.846270 4.236470 16 H 2.125119 1.770374 2.249363 3.850658 4.370444 11 12 13 14 15 11 H 0.000000 12 H 2.399953 0.000000 13 H 2.503376 4.093382 0.000000 14 H 4.198440 4.794886 2.249363 0.000000 15 H 4.794863 4.198431 3.850658 2.235029 0.000000 16 H 4.093382 2.503374 4.715400 4.236475 2.860011 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.503777 0.100331 -0.000002 2 6 0 0.769035 -1.247596 0.000008 3 6 0 -0.769008 -1.247613 -0.000007 4 6 0 -1.503780 0.100301 0.000003 5 6 0 -0.657572 1.330231 0.000003 6 6 0 0.657543 1.330244 -0.000006 7 1 0 2.185220 0.147552 0.885184 8 1 0 1.117543 -1.832278 -0.881151 9 1 0 -1.117486 -1.832279 -0.881188 10 1 0 -2.185224 0.147504 -0.885183 11 1 0 -1.200000 2.271804 0.000009 12 1 0 1.199952 2.271829 -0.000014 13 1 0 -2.185221 0.147496 0.885191 14 1 0 -1.117504 -1.832301 0.881153 15 1 0 1.117526 -1.832256 0.881190 16 1 0 2.185219 0.147542 -0.885189 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5809166 4.4994966 2.4058346 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.4319204237 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 1\cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.361551926423E-02 A.U. after 11 cycles NFock= 10 Conv=0.27D-08 -V/T= 1.0002 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 -0.000947694 -0.005990617 0.000000142 2 6 0.001960100 -0.000949147 -0.000000171 3 6 0.001867813 0.001117935 0.000000170 4 6 -0.001467080 0.005883890 -0.000000147 5 6 0.001079884 0.023750618 -0.000000068 6 6 0.003156134 -0.023564748 0.000000061 7 1 0.000566734 0.002265891 0.002001343 8 1 -0.001552081 0.001110813 -0.001361662 9 1 -0.001448810 -0.001242491 -0.001361630 10 1 0.000762958 -0.002207526 -0.002001344 11 1 -0.001359005 0.004636287 0.000000117 12 1 -0.000947774 -0.004737566 -0.000000110 13 1 0.000762979 -0.002207813 0.002001375 14 1 -0.001448730 -0.001242498 0.001361613 15 1 -0.001552154 0.001110794 0.001361683 16 1 0.000566724 0.002266179 -0.002001373 ------------------------------------------------------------------- Cartesian Forces: Max 0.023750618 RMS 0.005244192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028512535 RMS 0.003349479 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.04D-02 DEPred=-1.53D-02 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 3.64D-01 DXNew= 8.4853D-01 1.0917D+00 Trust test= 1.33D+00 RLast= 3.64D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02104 0.02104 0.02104 0.02105 0.02105 Eigenvalues --- 0.03774 0.03897 0.04532 0.04915 0.05997 Eigenvalues --- 0.06183 0.06586 0.06708 0.09548 0.10118 Eigenvalues --- 0.10118 0.10709 0.10736 0.11326 0.12817 Eigenvalues --- 0.13338 0.15474 0.16000 0.21544 0.21972 Eigenvalues --- 0.21996 0.36492 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37244 Eigenvalues --- 0.37693 0.42152 0.43314 0.45777 0.45817 Eigenvalues --- 0.49925 0.52548 RFO step: Lambda=-1.79191354D-03 EMin= 2.10391838D-02 Quartic linear search produced a step of -0.09437. Iteration 1 RMS(Cart)= 0.01318924 RMS(Int)= 0.00008088 Iteration 2 RMS(Cart)= 0.00008725 RMS(Int)= 0.00001637 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001637 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90106 -0.00032 -0.01139 0.01252 0.00112 2.90217 R2 2.82120 -0.00072 -0.00830 0.00946 0.00118 2.82239 R3 2.11290 -0.00298 -0.00509 -0.00142 -0.00651 2.10639 R4 2.11290 -0.00298 -0.00509 -0.00143 -0.00651 2.10639 R5 2.90648 0.00000 -0.01189 0.01285 0.00093 2.90741 R6 2.10410 -0.00223 -0.00429 -0.00045 -0.00474 2.09936 R7 2.10410 -0.00223 -0.00429 -0.00045 -0.00474 2.09936 R8 2.90106 -0.00032 -0.01139 0.01252 0.00111 2.90217 R9 2.10410 -0.00223 -0.00429 -0.00045 -0.00473 2.09936 R10 2.10410 -0.00223 -0.00429 -0.00044 -0.00473 2.09936 R11 2.82120 -0.00072 -0.00830 0.00946 0.00118 2.82238 R12 2.11290 -0.00298 -0.00509 -0.00142 -0.00651 2.10639 R13 2.11290 -0.00298 -0.00509 -0.00143 -0.00651 2.10639 R14 2.48521 0.02851 0.01133 0.04547 0.05683 2.54204 R15 2.05345 0.00334 -0.00209 0.01037 0.00828 2.06173 R16 2.05345 0.00334 -0.00209 0.01037 0.00828 2.06173 A1 2.03987 -0.00082 0.00409 -0.00781 -0.00374 2.03613 A2 1.90580 -0.00025 -0.00223 -0.00099 -0.00322 1.90257 A3 1.90580 -0.00025 -0.00223 -0.00099 -0.00323 1.90257 A4 1.88670 0.00057 -0.00152 0.00448 0.00292 1.88962 A5 1.88670 0.00057 -0.00152 0.00448 0.00292 1.88963 A6 1.82713 0.00032 0.00353 0.00191 0.00544 1.83258 A7 2.06987 0.00327 0.00063 0.00694 0.00755 2.07742 A8 1.88731 -0.00092 -0.00087 -0.00086 -0.00170 1.88561 A9 1.88731 -0.00092 -0.00087 -0.00086 -0.00170 1.88561 A10 1.88913 -0.00124 -0.00100 -0.00360 -0.00459 1.88454 A11 1.88913 -0.00124 -0.00100 -0.00360 -0.00459 1.88454 A12 1.82617 0.00082 0.00358 0.00145 0.00501 1.83118 A13 2.06987 0.00327 0.00063 0.00695 0.00755 2.07742 A14 1.88913 -0.00124 -0.00100 -0.00360 -0.00459 1.88454 A15 1.88913 -0.00124 -0.00100 -0.00360 -0.00459 1.88454 A16 1.88731 -0.00092 -0.00087 -0.00086 -0.00170 1.88560 A17 1.88731 -0.00092 -0.00087 -0.00086 -0.00170 1.88560 A18 1.82617 0.00082 0.00358 0.00145 0.00501 1.83118 A19 2.03987 -0.00082 0.00409 -0.00781 -0.00374 2.03613 A20 1.90579 -0.00025 -0.00223 -0.00099 -0.00322 1.90257 A21 1.90580 -0.00025 -0.00223 -0.00099 -0.00323 1.90257 A22 1.88670 0.00057 -0.00152 0.00448 0.00292 1.88962 A23 1.88670 0.00057 -0.00152 0.00448 0.00292 1.88963 A24 1.82714 0.00032 0.00353 0.00191 0.00544 1.83258 A25 2.17344 -0.00245 -0.00472 0.00086 -0.00382 2.16963 A26 2.01631 -0.00236 0.00598 -0.02388 -0.01793 1.99838 A27 2.09344 0.00480 -0.00126 0.02302 0.02174 2.11518 A28 2.17344 -0.00245 -0.00473 0.00086 -0.00382 2.16963 A29 2.01631 -0.00236 0.00598 -0.02388 -0.01793 1.99838 A30 2.09344 0.00480 -0.00126 0.02302 0.02174 2.11518 D1 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D2 2.15753 -0.00002 -0.00165 -0.00042 -0.00207 2.15547 D3 -2.15750 0.00002 0.00165 0.00042 0.00207 -2.15543 D4 2.14747 -0.00005 -0.00091 -0.00060 -0.00150 2.14596 D5 -1.97820 -0.00008 -0.00256 -0.00102 -0.00357 -1.98177 D6 -0.01005 -0.00003 0.00073 -0.00019 0.00056 -0.00949 D7 -2.14744 0.00005 0.00091 0.00061 0.00151 -2.14594 D8 0.01008 0.00003 -0.00073 0.00019 -0.00056 0.00951 D9 1.97822 0.00008 0.00256 0.00102 0.00357 1.98180 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -2.15725 0.00046 0.00130 0.00331 0.00462 -2.15263 D13 0.98434 0.00046 0.00130 0.00331 0.00462 0.98896 D14 2.15727 -0.00046 -0.00130 -0.00331 -0.00462 2.15264 D15 -0.98433 -0.00046 -0.00130 -0.00331 -0.00462 -0.98895 D16 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D17 2.15659 0.00014 -0.00158 0.00094 -0.00064 2.15595 D18 -2.15664 -0.00014 0.00158 -0.00095 0.00064 -2.15600 D19 -2.15664 -0.00014 0.00158 -0.00095 0.00064 -2.15600 D20 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D21 1.96993 -0.00028 0.00316 -0.00189 0.00129 1.97121 D22 2.15659 0.00014 -0.00158 0.00094 -0.00064 2.15595 D23 -1.96998 0.00028 -0.00316 0.00189 -0.00129 -1.97126 D24 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D25 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D26 2.14747 -0.00005 -0.00091 -0.00060 -0.00150 2.14597 D27 -2.14744 0.00005 0.00091 0.00061 0.00151 -2.14594 D28 -2.15750 0.00002 0.00165 0.00042 0.00207 -2.15543 D29 -0.01005 -0.00003 0.00073 -0.00019 0.00056 -0.00949 D30 1.97822 0.00008 0.00256 0.00102 0.00357 1.98180 D31 2.15754 -0.00002 -0.00165 -0.00042 -0.00207 2.15547 D32 -1.97820 -0.00008 -0.00256 -0.00102 -0.00357 -1.98177 D33 0.01008 0.00003 -0.00073 0.00019 -0.00056 0.00952 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 -2.15725 0.00046 0.00130 0.00331 0.00462 -2.15263 D37 0.98434 0.00046 0.00130 0.00331 0.00462 0.98896 D38 2.15726 -0.00046 -0.00130 -0.00331 -0.00462 2.15264 D39 -0.98433 -0.00046 -0.00130 -0.00331 -0.00462 -0.98895 D40 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D41 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D42 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D43 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 Item Value Threshold Converged? Maximum Force 0.028513 0.000450 NO RMS Force 0.003349 0.000300 NO Maximum Displacement 0.071453 0.001800 NO RMS Displacement 0.013183 0.001200 NO Predicted change in Energy=-1.109735D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.524738 -0.761980 0.000002 2 6 0 0.784155 0.041367 -0.000009 3 6 0 0.716715 1.578426 0.000007 4 6 0 -0.657510 2.264047 -0.000003 5 6 0 -1.853080 1.368904 -0.000003 6 6 0 -1.794114 0.025009 0.000005 7 1 0 -0.534305 -1.440481 -0.884306 8 1 0 1.382304 -0.275586 0.880864 9 1 0 1.284781 1.946532 0.880902 10 1 0 -0.726465 2.939104 0.884304 11 1 0 -2.810263 1.892478 -0.000008 12 1 0 -2.701762 -0.580387 0.000012 13 1 0 -0.726458 2.939099 -0.884314 14 1 0 1.284802 1.946550 -0.880867 15 1 0 1.382279 -0.275570 -0.880904 16 1 0 -0.534295 -1.440478 0.884312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535763 0.000000 3 C 2.649283 1.538537 0.000000 4 C 3.028938 2.649284 1.535764 0.000000 5 C 2.511007 2.952518 2.578322 1.493542 0.000000 6 C 1.493542 2.578321 2.952518 2.511007 1.345188 7 H 1.114655 2.171680 3.385389 3.810604 3.227042 8 H 2.156224 1.110936 2.157841 3.374390 3.734699 9 H 3.374371 2.157842 1.110935 2.156224 3.309957 10 H 3.810604 3.385389 2.171680 1.114655 2.125273 11 H 3.502823 4.043075 3.540932 2.184584 1.091022 12 H 2.184584 3.540931 4.043075 3.502823 2.126028 13 H 3.810602 3.385380 2.171682 1.114655 2.125275 14 H 3.374389 2.157842 1.110935 2.156224 3.309970 15 H 2.156224 1.110936 2.157842 3.374372 3.734679 16 H 1.114655 2.171682 3.385380 3.810604 3.227047 6 7 8 9 10 6 C 0.000000 7 H 2.125273 0.000000 8 H 3.309970 2.854154 0.000000 9 H 3.734678 4.230472 2.224257 0.000000 10 H 3.227043 4.727121 3.844626 2.242837 0.000000 11 H 2.126028 4.131656 4.801464 4.189070 2.493922 12 H 1.091022 2.493922 4.189080 4.801438 4.131656 13 H 3.227046 4.383793 4.230476 2.854165 1.768618 14 H 3.734699 3.844625 2.837445 1.761769 2.854153 15 H 3.309958 2.242839 1.761768 2.837465 4.230472 16 H 2.125275 1.768618 2.242841 3.844592 4.383796 11 12 13 14 15 11 H 0.000000 12 H 2.475244 0.000000 13 H 2.493924 4.131663 0.000000 14 H 4.189080 4.801463 2.242840 0.000000 15 H 4.801440 4.189071 3.844591 2.224257 0.000000 16 H 4.131663 2.493923 4.727119 4.230477 2.854165 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.514469 0.098377 -0.000002 2 6 0 0.769271 -1.244473 0.000009 3 6 0 -0.769266 -1.244477 -0.000007 4 6 0 -1.514469 0.098372 0.000003 5 6 0 -0.672596 1.332032 0.000003 6 6 0 0.672591 1.332035 -0.000005 7 1 0 2.191898 0.137679 0.884306 8 1 0 1.112141 -1.828152 -0.880864 9 1 0 -1.112117 -1.828133 -0.880902 10 1 0 -2.191900 0.137669 -0.884305 11 1 0 -1.237626 2.265344 0.000008 12 1 0 1.237618 2.265348 -0.000013 13 1 0 -2.191895 0.137661 0.884314 14 1 0 -1.112134 -1.828155 0.880867 15 1 0 1.112123 -1.828129 0.880904 16 1 0 2.191896 0.137669 -0.884312 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5902140 4.4398237 2.3910065 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2131048908 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 1\cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.300463323700E-02 A.U. after 10 cycles NFock= 9 Conv=0.36D-08 -V/T= 1.0001 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 -0.001328981 -0.000633697 0.000000068 2 6 0.001029263 -0.000321824 -0.000000149 3 6 0.000996300 0.000410996 0.000000148 4 6 -0.001378617 0.000514484 -0.000000069 5 6 0.001238932 -0.014778116 0.000000177 6 6 -0.000060004 0.014829860 -0.000000176 7 1 0.000120797 0.001137939 0.000858209 8 1 -0.000687674 0.000464070 -0.000484683 9 1 -0.000644340 -0.000522584 -0.000484601 10 1 0.000219900 -0.001122909 -0.000858172 11 1 0.000777691 -0.000760366 0.000000124 12 1 0.000708080 0.000825543 -0.000000125 13 1 0.000219895 -0.001123083 0.000858099 14 1 -0.000644248 -0.000522531 0.000484633 15 1 -0.000687768 0.000464111 0.000484654 16 1 0.000120774 0.001138108 -0.000858138 ------------------------------------------------------------------- Cartesian Forces: Max 0.014829860 RMS 0.003098239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015907697 RMS 0.001803304 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -6.11D-04 DEPred=-1.11D-03 R= 5.50D-01 TightC=F SS= 1.41D+00 RLast= 7.70D-02 DXNew= 1.4270D+00 2.3095D-01 Trust test= 5.50D-01 RLast= 7.70D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02104 0.02104 0.02104 0.02105 0.02105 Eigenvalues --- 0.03789 0.03881 0.04523 0.04944 0.05997 Eigenvalues --- 0.06174 0.06555 0.06726 0.09563 0.10153 Eigenvalues --- 0.10170 0.10624 0.10661 0.11302 0.12811 Eigenvalues --- 0.13356 0.15122 0.16000 0.21651 0.21989 Eigenvalues --- 0.21998 0.36308 0.36840 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37267 0.42214 0.43743 0.45780 0.45817 Eigenvalues --- 0.52797 0.78021 RFO step: Lambda=-9.61782836D-05 EMin= 2.10391347D-02 Quartic linear search produced a step of -0.31008. Iteration 1 RMS(Cart)= 0.00389086 RMS(Int)= 0.00000280 Iteration 2 RMS(Cart)= 0.00000268 RMS(Int)= 0.00000191 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90217 -0.00095 -0.00035 -0.00036 -0.00070 2.90147 R2 2.82239 -0.00127 -0.00037 -0.00176 -0.00213 2.82026 R3 2.10639 -0.00137 0.00202 -0.00486 -0.00284 2.10355 R4 2.10639 -0.00137 0.00202 -0.00486 -0.00284 2.10355 R5 2.90741 -0.00201 -0.00029 -0.00164 -0.00193 2.90549 R6 2.09936 -0.00089 0.00147 -0.00327 -0.00180 2.09756 R7 2.09936 -0.00089 0.00147 -0.00327 -0.00180 2.09756 R8 2.90217 -0.00096 -0.00035 -0.00036 -0.00071 2.90147 R9 2.09936 -0.00089 0.00147 -0.00327 -0.00180 2.09756 R10 2.09936 -0.00089 0.00147 -0.00327 -0.00180 2.09756 R11 2.82238 -0.00127 -0.00037 -0.00176 -0.00213 2.82025 R12 2.10639 -0.00137 0.00202 -0.00486 -0.00284 2.10355 R13 2.10639 -0.00137 0.00202 -0.00486 -0.00284 2.10355 R14 2.54204 -0.01591 -0.01762 -0.00301 -0.02063 2.52141 R15 2.06173 -0.00105 -0.00257 0.00091 -0.00165 2.06008 R16 2.06173 -0.00105 -0.00257 0.00091 -0.00165 2.06008 A1 2.03613 0.00032 0.00116 -0.00017 0.00099 2.03712 A2 1.90257 -0.00024 0.00100 -0.00204 -0.00104 1.90153 A3 1.90257 -0.00024 0.00100 -0.00204 -0.00104 1.90154 A4 1.88962 -0.00006 -0.00091 0.00068 -0.00023 1.88940 A5 1.88963 -0.00006 -0.00091 0.00068 -0.00023 1.88940 A6 1.83258 0.00029 -0.00169 0.00334 0.00166 1.83423 A7 2.07742 -0.00163 -0.00234 -0.00023 -0.00257 2.07485 A8 1.88561 0.00052 0.00053 0.00018 0.00071 1.88631 A9 1.88561 0.00052 0.00053 0.00018 0.00071 1.88631 A10 1.88454 0.00040 0.00142 -0.00145 -0.00003 1.88451 A11 1.88454 0.00040 0.00142 -0.00145 -0.00003 1.88451 A12 1.83118 -0.00003 -0.00155 0.00330 0.00175 1.83292 A13 2.07742 -0.00163 -0.00234 -0.00023 -0.00257 2.07485 A14 1.88454 0.00040 0.00142 -0.00145 -0.00003 1.88451 A15 1.88454 0.00040 0.00142 -0.00145 -0.00003 1.88451 A16 1.88560 0.00052 0.00053 0.00018 0.00071 1.88631 A17 1.88560 0.00052 0.00053 0.00018 0.00071 1.88631 A18 1.83118 -0.00003 -0.00155 0.00330 0.00175 1.83293 A19 2.03613 0.00032 0.00116 -0.00017 0.00099 2.03712 A20 1.90257 -0.00024 0.00100 -0.00204 -0.00104 1.90153 A21 1.90257 -0.00024 0.00100 -0.00204 -0.00104 1.90154 A22 1.88962 -0.00006 -0.00091 0.00068 -0.00023 1.88940 A23 1.88963 -0.00006 -0.00091 0.00068 -0.00023 1.88940 A24 1.83258 0.00029 -0.00169 0.00334 0.00166 1.83423 A25 2.16963 0.00131 0.00118 0.00040 0.00158 2.17121 A26 1.99838 -0.00035 0.00556 -0.00511 0.00045 1.99883 A27 2.11518 -0.00096 -0.00674 0.00471 -0.00203 2.11314 A28 2.16963 0.00131 0.00118 0.00040 0.00158 2.17121 A29 1.99838 -0.00035 0.00556 -0.00511 0.00045 1.99883 A30 2.11518 -0.00096 -0.00674 0.00471 -0.00203 2.11314 D1 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D2 2.15547 -0.00023 0.00064 -0.00200 -0.00136 2.15410 D3 -2.15543 0.00023 -0.00064 0.00201 0.00136 -2.15407 D4 2.14596 -0.00004 0.00047 -0.00089 -0.00043 2.14554 D5 -1.98177 -0.00028 0.00111 -0.00290 -0.00179 -1.98356 D6 -0.00949 0.00019 -0.00017 0.00111 0.00094 -0.00855 D7 -2.14594 0.00004 -0.00047 0.00090 0.00043 -2.14551 D8 0.00951 -0.00019 0.00017 -0.00111 -0.00093 0.00858 D9 1.98180 0.00028 -0.00111 0.00290 0.00179 1.98359 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -2.15263 0.00014 -0.00143 0.00229 0.00085 -2.15178 D13 0.98896 0.00014 -0.00143 0.00229 0.00085 0.98981 D14 2.15264 -0.00014 0.00143 -0.00229 -0.00085 2.15179 D15 -0.98895 -0.00014 0.00143 -0.00229 -0.00085 -0.98981 D16 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D17 2.15595 -0.00018 0.00020 -0.00120 -0.00100 2.15495 D18 -2.15600 0.00018 -0.00020 0.00120 0.00100 -2.15500 D19 -2.15600 0.00018 -0.00020 0.00120 0.00100 -2.15500 D20 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D21 1.97121 0.00035 -0.00040 0.00240 0.00200 1.97321 D22 2.15595 -0.00018 0.00020 -0.00120 -0.00100 2.15495 D23 -1.97126 -0.00035 0.00040 -0.00240 -0.00200 -1.97326 D24 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 D25 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D26 2.14597 -0.00004 0.00047 -0.00089 -0.00043 2.14554 D27 -2.14594 0.00004 -0.00047 0.00090 0.00043 -2.14550 D28 -2.15543 0.00023 -0.00064 0.00201 0.00136 -2.15407 D29 -0.00949 0.00019 -0.00017 0.00111 0.00094 -0.00855 D30 1.98180 0.00028 -0.00111 0.00290 0.00179 1.98359 D31 2.15547 -0.00023 0.00064 -0.00200 -0.00136 2.15411 D32 -1.98177 -0.00028 0.00111 -0.00290 -0.00179 -1.98356 D33 0.00952 -0.00019 0.00017 -0.00111 -0.00093 0.00858 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 -2.15263 0.00014 -0.00143 0.00229 0.00085 -2.15178 D37 0.98896 0.00014 -0.00143 0.00229 0.00085 0.98981 D38 2.15264 -0.00014 0.00143 -0.00229 -0.00085 2.15179 D39 -0.98895 -0.00014 0.00143 -0.00229 -0.00085 -0.98981 D40 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D41 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 D42 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 D43 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.015908 0.000450 NO RMS Force 0.001803 0.000300 NO Maximum Displacement 0.014854 0.001800 NO RMS Displacement 0.003891 0.001200 NO Predicted change in Energy=-1.912532D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.525482 -0.757865 0.000002 2 6 0 0.785154 0.041921 -0.000009 3 6 0 0.717757 1.577961 0.000007 4 6 0 -0.657891 2.259882 -0.000003 5 6 0 -1.851141 1.363525 -0.000003 6 6 0 -1.792654 0.030537 0.000005 7 1 0 -0.535938 -1.434707 -0.883675 8 1 0 1.381913 -0.274767 0.880698 9 1 0 1.284464 1.945681 0.880737 10 1 0 -0.727585 2.933209 0.883673 11 1 0 -2.808618 1.884732 -0.000007 12 1 0 -2.700802 -0.572527 0.000011 13 1 0 -0.727578 2.933203 -0.883684 14 1 0 1.284485 1.945700 -0.880700 15 1 0 1.381889 -0.274750 -0.880739 16 1 0 -0.535928 -1.434703 0.883681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535390 0.000000 3 C 2.646077 1.537518 0.000000 4 C 3.020650 2.646078 1.535391 0.000000 5 C 2.501533 2.949014 2.577833 1.492415 0.000000 6 C 1.492415 2.577832 2.949014 2.501533 1.334271 7 H 1.113153 2.169465 3.380653 3.800755 3.215702 8 H 2.155728 1.109981 2.156229 3.370591 3.729916 9 H 3.370572 2.156230 1.109981 2.155728 3.308568 10 H 3.800756 3.380653 2.169465 1.113153 2.123009 11 H 3.492281 4.038706 3.539694 2.183201 1.090147 12 H 2.183201 3.539694 4.038706 3.492281 2.114290 13 H 3.800753 3.380643 2.169466 1.113153 2.123010 14 H 3.370590 2.156229 1.109981 2.155728 3.308581 15 H 2.155728 1.109981 2.156229 3.370573 3.729896 16 H 1.113153 2.169466 3.380644 3.800754 3.215706 6 7 8 9 10 6 C 0.000000 7 H 2.123009 0.000000 8 H 3.308581 2.852477 0.000000 9 H 3.729895 4.225403 2.222586 0.000000 10 H 3.215703 4.715817 3.839414 2.241330 0.000000 11 H 2.114290 4.118813 4.795793 4.187212 2.492166 12 H 1.090146 2.492166 4.187223 4.795768 4.118813 13 H 3.215705 4.372112 4.225407 2.852488 1.767357 14 H 3.729916 3.839414 2.835928 1.761437 2.852476 15 H 3.308569 2.241331 1.761437 2.835949 4.225403 16 H 2.123010 1.767357 2.241333 3.839379 4.372114 11 12 13 14 15 11 H 0.000000 12 H 2.459623 0.000000 13 H 2.492169 4.118819 0.000000 14 H 4.187223 4.795793 2.241332 0.000000 15 H 4.795769 4.187213 3.839378 2.222586 0.000000 16 H 4.118819 2.492168 4.715815 4.225408 2.852488 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.510325 0.099409 -0.000002 2 6 0 0.768760 -1.245026 0.000009 3 6 0 -0.768758 -1.245028 -0.000007 4 6 0 -1.510325 0.099406 0.000003 5 6 0 -0.667137 1.330801 0.000002 6 6 0 0.667134 1.330802 -0.000005 7 1 0 2.186058 0.139524 0.883675 8 1 0 1.111304 -1.827330 -0.880698 9 1 0 -1.111282 -1.827308 -0.880737 10 1 0 -2.186060 0.139517 -0.883673 11 1 0 -1.229814 2.264511 0.000007 12 1 0 1.229809 2.264513 -0.000012 13 1 0 -2.186053 0.139510 0.883683 14 1 0 -1.111300 -1.827331 0.880700 15 1 0 1.111286 -1.827306 0.880739 16 1 0 2.186055 0.139514 -0.883682 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5928720 4.4653320 2.3989811 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3633935200 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 1\cyclohexene.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=895192. 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) = 0.278998043470E-02 A.U. after 9 cycles NFock= 8 Conv=0.39D-08 -V/T= 1.0001 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 -0.000390129 -0.001356289 0.000000040 2 6 0.000842271 -0.000312492 -0.000000133 3 6 0.000811126 0.000385195 0.000000132 4 6 -0.000506939 0.001316658 -0.000000042 5 6 0.000154697 -0.001795831 0.000000119 6 6 -0.000003055 0.001802487 -0.000000121 7 1 0.000109195 0.000519707 0.000268054 8 1 -0.000377541 0.000205735 -0.000160006 9 1 -0.000358066 -0.000238082 -0.000159917 10 1 0.000154227 -0.000508080 -0.000268025 11 1 0.000002323 0.000363189 0.000000089 12 1 0.000034107 -0.000361596 -0.000000085 13 1 0.000154219 -0.000508237 0.000267927 14 1 -0.000357967 -0.000238012 0.000159974 15 1 -0.000377642 0.000205791 0.000159952 16 1 0.000109173 0.000519858 -0.000267958 ------------------------------------------------------------------- Cartesian Forces: Max 0.001802487 RMS 0.000551792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001132704 RMS 0.000212808 Search for a local minimum. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 DE= -2.15D-04 DEPred=-1.91D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 2.41D-02 DXNew= 1.4270D+00 7.2213D-02 Trust test= 1.12D+00 RLast= 2.41D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02104 0.02104 0.02104 0.02105 0.02105 Eigenvalues --- 0.03790 0.03890 0.04533 0.04943 0.06001 Eigenvalues --- 0.06090 0.06465 0.06729 0.09548 0.10124 Eigenvalues --- 0.10145 0.10520 0.10664 0.11301 0.12807 Eigenvalues --- 0.13345 0.14631 0.16000 0.21675 0.21991 Eigenvalues --- 0.21999 0.34036 0.36885 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37259 0.42196 0.43823 0.45802 0.45817 Eigenvalues --- 0.53280 0.72611 RFO step: Lambda=-1.57120081D-05 EMin= 2.10391482D-02 Quartic linear search produced a step of 0.09470. Iteration 1 RMS(Cart)= 0.00105611 RMS(Int)= 0.00000138 Iteration 2 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90147 0.00008 -0.00007 0.00088 0.00081 2.90227 R2 2.82026 0.00009 -0.00020 0.00067 0.00047 2.82073 R3 2.10355 -0.00053 -0.00027 -0.00150 -0.00177 2.10178 R4 2.10355 -0.00053 -0.00027 -0.00150 -0.00177 2.10178 R5 2.90549 -0.00009 -0.00018 0.00058 0.00039 2.90588 R6 2.09756 -0.00039 -0.00017 -0.00108 -0.00125 2.09631 R7 2.09756 -0.00039 -0.00017 -0.00108 -0.00125 2.09631 R8 2.90147 0.00008 -0.00007 0.00087 0.00081 2.90228 R9 2.09756 -0.00039 -0.00017 -0.00108 -0.00125 2.09631 R10 2.09756 -0.00039 -0.00017 -0.00108 -0.00125 2.09631 R11 2.82025 0.00009 -0.00020 0.00067 0.00047 2.82073 R12 2.10355 -0.00053 -0.00027 -0.00150 -0.00177 2.10178 R13 2.10355 -0.00053 -0.00027 -0.00150 -0.00177 2.10178 R14 2.52141 -0.00113 -0.00195 -0.00035 -0.00230 2.51911 R15 2.06008 0.00017 -0.00016 0.00091 0.00075 2.06083 R16 2.06008 0.00017 -0.00016 0.00091 0.00075 2.06083 A1 2.03712 -0.00008 0.00009 -0.00084 -0.00074 2.03638 A2 1.90153 -0.00010 -0.00010 -0.00116 -0.00125 1.90028 A3 1.90154 -0.00010 -0.00010 -0.00116 -0.00126 1.90028 A4 1.88940 0.00008 -0.00002 0.00052 0.00050 1.88990 A5 1.88940 0.00008 -0.00002 0.00052 0.00050 1.88990 A6 1.83423 0.00016 0.00016 0.00250 0.00266 1.83689 A7 2.07485 -0.00006 -0.00024 0.00030 0.00005 2.07491 A8 1.88631 -0.00001 0.00007 -0.00052 -0.00045 1.88586 A9 1.88631 -0.00001 0.00007 -0.00052 -0.00045 1.88586 A10 1.88451 -0.00001 0.00000 -0.00059 -0.00059 1.88392 A11 1.88451 -0.00001 0.00000 -0.00059 -0.00059 1.88392 A12 1.83292 0.00012 0.00017 0.00223 0.00239 1.83532 A13 2.07485 -0.00006 -0.00024 0.00030 0.00005 2.07491 A14 1.88451 -0.00001 0.00000 -0.00059 -0.00059 1.88392 A15 1.88451 -0.00001 0.00000 -0.00059 -0.00059 1.88392 A16 1.88631 -0.00001 0.00007 -0.00052 -0.00045 1.88586 A17 1.88631 -0.00001 0.00007 -0.00052 -0.00045 1.88586 A18 1.83293 0.00012 0.00017 0.00223 0.00239 1.83532 A19 2.03712 -0.00008 0.00009 -0.00084 -0.00074 2.03638 A20 1.90153 -0.00010 -0.00010 -0.00116 -0.00125 1.90028 A21 1.90154 -0.00010 -0.00010 -0.00116 -0.00125 1.90028 A22 1.88940 0.00008 -0.00002 0.00052 0.00050 1.88990 A23 1.88940 0.00008 -0.00002 0.00052 0.00050 1.88990 A24 1.83423 0.00016 0.00016 0.00250 0.00266 1.83689 A25 2.17121 0.00015 0.00015 0.00054 0.00069 2.17190 A26 1.99883 -0.00040 0.00004 -0.00323 -0.00318 1.99565 A27 2.11314 0.00026 -0.00019 0.00269 0.00250 2.11564 A28 2.17121 0.00015 0.00015 0.00054 0.00069 2.17190 A29 1.99883 -0.00040 0.00004 -0.00323 -0.00318 1.99565 A30 2.11314 0.00026 -0.00019 0.00269 0.00250 2.11564 D1 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D2 2.15410 -0.00007 -0.00013 -0.00104 -0.00117 2.15294 D3 -2.15407 0.00007 0.00013 0.00104 0.00117 -2.15290 D4 2.14554 -0.00004 -0.00004 -0.00086 -0.00090 2.14463 D5 -1.98356 -0.00011 -0.00017 -0.00190 -0.00207 -1.98563 D6 -0.00855 0.00003 0.00009 0.00017 0.00026 -0.00829 D7 -2.14551 0.00004 0.00004 0.00087 0.00091 -2.14460 D8 0.00858 -0.00003 -0.00009 -0.00017 -0.00026 0.00832 D9 1.98359 0.00011 0.00017 0.00191 0.00207 1.98567 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -2.15178 0.00013 0.00008 0.00172 0.00180 -2.14998 D13 0.98981 0.00013 0.00008 0.00172 0.00180 0.99161 D14 2.15179 -0.00013 -0.00008 -0.00172 -0.00180 2.14999 D15 -0.98981 -0.00013 -0.00008 -0.00172 -0.00180 -0.99161 D16 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D17 2.15495 -0.00007 -0.00009 -0.00100 -0.00110 2.15385 D18 -2.15500 0.00007 0.00009 0.00100 0.00109 -2.15391 D19 -2.15500 0.00007 0.00009 0.00100 0.00109 -2.15391 D20 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D21 1.97321 0.00013 0.00019 0.00200 0.00219 1.97540 D22 2.15495 -0.00007 -0.00009 -0.00100 -0.00110 2.15385 D23 -1.97326 -0.00013 -0.00019 -0.00200 -0.00219 -1.97546 D24 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D25 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D26 2.14554 -0.00004 -0.00004 -0.00086 -0.00090 2.14463 D27 -2.14550 0.00004 0.00004 0.00087 0.00091 -2.14460 D28 -2.15407 0.00007 0.00013 0.00104 0.00117 -2.15290 D29 -0.00855 0.00003 0.00009 0.00017 0.00026 -0.00829 D30 1.98359 0.00011 0.00017 0.00191 0.00207 1.98567 D31 2.15411 -0.00007 -0.00013 -0.00104 -0.00117 2.15294 D32 -1.98356 -0.00011 -0.00017 -0.00190 -0.00207 -1.98563 D33 0.00858 -0.00003 -0.00009 -0.00017 -0.00026 0.00832 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 -2.15178 0.00013 0.00008 0.00172 0.00180 -2.14998 D37 0.98981 0.00013 0.00008 0.00172 0.00180 0.99161 D38 2.15179 -0.00013 -0.00008 -0.00172 -0.00180 2.14998 D39 -0.98981 -0.00013 -0.00008 -0.00172 -0.00180 -0.99161 D40 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001133 0.000450 NO RMS Force 0.000213 0.000300 YES Maximum Displacement 0.003731 0.001800 NO RMS Displacement 0.001056 0.001200 YES Predicted change in Energy=-9.670493D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.525757 -0.758259 0.000002 2 6 0 0.785201 0.041819 -0.000010 3 6 0 0.717796 1.578067 0.000008 4 6 0 -0.658199 2.260251 -0.000003 5 6 0 -1.851031 1.362921 -0.000002 6 6 0 -1.792597 0.031149 0.000004 7 1 0 -0.535330 -1.433371 -0.883827 8 1 0 1.380726 -0.274092 0.880978 9 1 0 1.283339 1.944904 0.881019 10 1 0 -0.726864 2.931931 0.883825 11 1 0 -2.807554 1.886706 -0.000005 12 1 0 -2.699568 -0.574400 0.000010 13 1 0 -0.726856 2.931923 -0.883837 14 1 0 1.283362 1.944924 -0.880981 15 1 0 1.380700 -0.274075 -0.881021 16 1 0 -0.535320 -1.433365 0.883835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535818 0.000000 3 C 2.646666 1.537726 0.000000 4 C 3.021413 2.646666 1.535818 0.000000 5 C 2.501150 2.948733 2.577820 1.492664 0.000000 6 C 1.492664 2.577820 2.948733 2.501150 1.333054 7 H 1.112215 2.168207 3.379386 3.799879 3.214259 8 H 2.155276 1.109319 2.155477 3.369902 3.728296 9 H 3.369882 2.155478 1.109319 2.155276 3.307442 10 H 3.799880 3.379386 2.168207 1.112215 2.122898 11 H 3.493198 4.038749 3.538834 2.181573 1.090544 12 H 2.181573 3.538834 4.038749 3.493198 2.115001 13 H 3.799875 3.379374 2.168208 1.112214 2.122899 14 H 3.369901 2.155477 1.109319 2.155276 3.307456 15 H 2.155276 1.109319 2.155478 3.369883 3.728275 16 H 1.112215 2.168208 3.379375 3.799877 3.214261 6 7 8 9 10 6 C 0.000000 7 H 2.122898 0.000000 8 H 3.307456 2.851269 0.000000 9 H 3.728274 4.223148 2.221132 0.000000 10 H 3.214260 4.713506 3.836734 2.239452 0.000000 11 H 2.115001 4.119108 4.794462 4.185091 2.490567 12 H 1.090544 2.490567 4.185103 4.794436 4.119108 13 H 3.214261 4.369493 4.223152 2.851282 1.767663 14 H 3.728296 3.836733 2.835138 1.761999 2.851268 15 H 3.307443 2.239452 1.761999 2.835160 4.223148 16 H 2.122899 1.767662 2.239454 3.836695 4.369496 11 12 13 14 15 11 H 0.000000 12 H 2.463474 0.000000 13 H 2.490570 4.119112 0.000000 14 H 4.185104 4.794462 2.239454 0.000000 15 H 4.794437 4.185093 3.836694 2.221132 0.000000 16 H 4.119112 2.490570 4.713501 4.223152 2.851281 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.510707 0.099664 -0.000002 2 6 0 0.768864 -1.245105 0.000009 3 6 0 -0.768862 -1.245106 -0.000008 4 6 0 -1.510707 0.099663 0.000003 5 6 0 -0.666528 1.330682 0.000002 6 6 0 0.666526 1.330683 -0.000004 7 1 0 2.184750 0.138822 0.883827 8 1 0 1.110577 -1.826209 -0.880978 9 1 0 -1.110556 -1.826186 -0.881019 10 1 0 -2.184752 0.138817 -0.883825 11 1 0 -1.231738 2.263325 0.000005 12 1 0 1.231736 2.263327 -0.000010 13 1 0 -2.184743 0.138810 0.883837 14 1 0 -1.110574 -1.826210 0.880980 15 1 0 1.110558 -1.826184 0.881021 16 1 0 2.184745 0.138812 -0.883835 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5939893 4.4655256 2.3994121 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3801371990 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 1\cyclohexene.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=895192. 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) = 0.277808406972E-02 A.U. after 8 cycles NFock= 7 Conv=0.68D-08 -V/T= 1.0001 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 -0.000066446 -0.000529871 0.000000008 2 6 0.000394965 -0.000071888 -0.000000114 3 6 0.000386916 0.000106239 0.000000113 4 6 -0.000112397 0.000521902 -0.000000010 5 6 -0.000058007 -0.000061174 0.000000099 6 6 -0.000063074 0.000055852 -0.000000096 7 1 0.000004328 0.000163781 0.000013132 8 1 -0.000129300 0.000060682 0.000000016 9 1 -0.000123555 -0.000071849 0.000000108 10 1 0.000018634 -0.000162734 -0.000013123 11 1 -0.000014101 0.000069097 0.000000061 12 1 -0.000008005 -0.000070068 -0.000000060 13 1 0.000018609 -0.000162865 0.000012998 14 1 -0.000123440 -0.000071762 -0.000000023 15 1 -0.000129420 0.000060756 -0.000000097 16 1 0.000004292 0.000163902 -0.000013012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529871 RMS 0.000151813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000167445 RMS 0.000054505 Search for a local minimum. Step number 6 out of a maximum of 99 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 2 3 4 5 6 DE= -1.19D-05 DEPred=-9.67D-06 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 1.28D-02 DXNew= 1.4270D+00 3.8372D-02 Trust test= 1.23D+00 RLast= 1.28D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.02104 0.02104 0.02104 0.02105 0.02105 Eigenvalues --- 0.03795 0.03893 0.04538 0.04829 0.04952 Eigenvalues --- 0.06004 0.06312 0.06735 0.09541 0.10140 Eigenvalues --- 0.10152 0.10485 0.10651 0.11291 0.12800 Eigenvalues --- 0.13341 0.14317 0.16000 0.21669 0.21995 Eigenvalues --- 0.22000 0.32182 0.36893 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37258 0.42201 0.43798 0.45817 0.45843 Eigenvalues --- 0.53483 0.76614 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-7.32236150D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.32241 -0.32241 Iteration 1 RMS(Cart)= 0.00046161 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90227 0.00017 0.00026 0.00038 0.00064 2.90291 R2 2.82073 0.00012 0.00015 0.00022 0.00037 2.82110 R3 2.10178 -0.00011 -0.00057 -0.00005 -0.00062 2.10116 R4 2.10178 -0.00011 -0.00057 -0.00005 -0.00062 2.10116 R5 2.90588 0.00005 0.00013 0.00013 0.00025 2.90614 R6 2.09631 -0.00009 -0.00040 -0.00006 -0.00046 2.09585 R7 2.09631 -0.00009 -0.00040 -0.00006 -0.00046 2.09585 R8 2.90228 0.00017 0.00026 0.00038 0.00064 2.90291 R9 2.09631 -0.00009 -0.00040 -0.00006 -0.00046 2.09585 R10 2.09631 -0.00009 -0.00040 -0.00006 -0.00046 2.09585 R11 2.82073 0.00012 0.00015 0.00022 0.00037 2.82110 R12 2.10178 -0.00011 -0.00057 -0.00005 -0.00062 2.10116 R13 2.10178 -0.00011 -0.00057 -0.00005 -0.00062 2.10116 R14 2.51911 0.00011 -0.00074 0.00058 -0.00016 2.51894 R15 2.06083 0.00005 0.00024 0.00002 0.00026 2.06109 R16 2.06083 0.00005 0.00024 0.00002 0.00026 2.06109 A1 2.03638 -0.00002 -0.00024 -0.00007 -0.00031 2.03607 A2 1.90028 -0.00002 -0.00040 -0.00004 -0.00044 1.89984 A3 1.90028 -0.00002 -0.00040 -0.00004 -0.00044 1.89984 A4 1.88990 0.00000 0.00016 -0.00030 -0.00014 1.88976 A5 1.88990 0.00000 0.00016 -0.00030 -0.00014 1.88976 A6 1.83689 0.00007 0.00086 0.00085 0.00171 1.83860 A7 2.07491 0.00001 0.00002 0.00007 0.00008 2.07499 A8 1.88586 -0.00002 -0.00015 -0.00023 -0.00037 1.88549 A9 1.88586 -0.00002 -0.00015 -0.00023 -0.00037 1.88549 A10 1.88392 -0.00001 -0.00019 -0.00012 -0.00031 1.88360 A11 1.88392 -0.00001 -0.00019 -0.00012 -0.00031 1.88360 A12 1.83532 0.00006 0.00077 0.00074 0.00151 1.83683 A13 2.07491 0.00001 0.00002 0.00007 0.00008 2.07499 A14 1.88392 -0.00001 -0.00019 -0.00012 -0.00031 1.88360 A15 1.88392 -0.00001 -0.00019 -0.00012 -0.00031 1.88360 A16 1.88586 -0.00002 -0.00015 -0.00023 -0.00037 1.88549 A17 1.88586 -0.00002 -0.00015 -0.00023 -0.00037 1.88549 A18 1.83532 0.00006 0.00077 0.00074 0.00151 1.83683 A19 2.03638 -0.00002 -0.00024 -0.00007 -0.00031 2.03607 A20 1.90028 -0.00002 -0.00040 -0.00004 -0.00044 1.89984 A21 1.90028 -0.00002 -0.00040 -0.00004 -0.00044 1.89984 A22 1.88990 0.00000 0.00016 -0.00030 -0.00014 1.88976 A23 1.88990 0.00000 0.00016 -0.00030 -0.00014 1.88976 A24 1.83689 0.00007 0.00086 0.00085 0.00171 1.83860 A25 2.17190 0.00001 0.00022 0.00000 0.00022 2.17212 A26 1.99565 -0.00006 -0.00103 0.00007 -0.00096 1.99469 A27 2.11564 0.00005 0.00080 -0.00007 0.00073 2.11637 A28 2.17190 0.00001 0.00022 0.00000 0.00022 2.17212 A29 1.99565 -0.00006 -0.00103 0.00007 -0.00096 1.99469 A30 2.11564 0.00005 0.00080 -0.00007 0.00073 2.11637 D1 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D2 2.15294 -0.00003 -0.00038 -0.00032 -0.00069 2.15225 D3 -2.15290 0.00003 0.00038 0.00032 0.00070 -2.15221 D4 2.14463 -0.00003 -0.00029 -0.00048 -0.00077 2.14386 D5 -1.98563 -0.00006 -0.00067 -0.00080 -0.00147 -1.98710 D6 -0.00829 -0.00001 0.00008 -0.00016 -0.00008 -0.00837 D7 -2.14460 0.00003 0.00029 0.00048 0.00078 -2.14382 D8 0.00832 0.00001 -0.00008 0.00017 0.00008 0.00840 D9 1.98567 0.00006 0.00067 0.00080 0.00147 1.98714 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -2.14998 0.00004 0.00058 0.00034 0.00092 -2.14906 D13 0.99161 0.00004 0.00058 0.00034 0.00092 0.99253 D14 2.14999 -0.00004 -0.00058 -0.00035 -0.00093 2.14906 D15 -0.99161 -0.00004 -0.00058 -0.00035 -0.00093 -0.99254 D16 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D17 2.15385 -0.00003 -0.00035 -0.00037 -0.00072 2.15313 D18 -2.15391 0.00003 0.00035 0.00037 0.00072 -2.15319 D19 -2.15391 0.00003 0.00035 0.00037 0.00072 -2.15319 D20 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D21 1.97540 0.00006 0.00071 0.00074 0.00144 1.97684 D22 2.15385 -0.00003 -0.00035 -0.00037 -0.00072 2.15313 D23 -1.97546 -0.00006 -0.00071 -0.00074 -0.00145 -1.97690 D24 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D25 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D26 2.14463 -0.00003 -0.00029 -0.00048 -0.00077 2.14386 D27 -2.14460 0.00003 0.00029 0.00048 0.00078 -2.14382 D28 -2.15290 0.00003 0.00038 0.00032 0.00070 -2.15220 D29 -0.00829 -0.00001 0.00008 -0.00016 -0.00008 -0.00837 D30 1.98567 0.00006 0.00067 0.00080 0.00147 1.98714 D31 2.15294 -0.00003 -0.00038 -0.00032 -0.00069 2.15225 D32 -1.98563 -0.00006 -0.00067 -0.00080 -0.00147 -1.98710 D33 0.00832 0.00001 -0.00008 0.00017 0.00008 0.00841 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 -2.14998 0.00004 0.00058 0.00034 0.00092 -2.14906 D37 0.99161 0.00004 0.00058 0.00034 0.00092 0.99253 D38 2.14998 -0.00004 -0.00058 -0.00035 -0.00093 2.14905 D39 -0.99161 -0.00004 -0.00058 -0.00035 -0.00093 -0.99254 D40 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000167 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.001371 0.001800 YES RMS Displacement 0.000462 0.001200 YES Predicted change in Energy=-1.289462D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5358 -DE/DX = 0.0002 ! ! R2 R(1,6) 1.4927 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.1122 -DE/DX = -0.0001 ! ! R4 R(1,16) 1.1122 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.5377 -DE/DX = 0.0001 ! ! R6 R(2,8) 1.1093 -DE/DX = -0.0001 ! ! R7 R(2,15) 1.1093 -DE/DX = -0.0001 ! ! R8 R(3,4) 1.5358 -DE/DX = 0.0002 ! ! R9 R(3,9) 1.1093 -DE/DX = -0.0001 ! ! R10 R(3,14) 1.1093 -DE/DX = -0.0001 ! ! R11 R(4,5) 1.4927 -DE/DX = 0.0001 ! ! R12 R(4,10) 1.1122 -DE/DX = -0.0001 ! ! R13 R(4,13) 1.1122 -DE/DX = -0.0001 ! ! R14 R(5,6) 1.3331 -DE/DX = 0.0001 ! ! R15 R(5,11) 1.0905 -DE/DX = 0.0 ! ! R16 R(6,12) 1.0905 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.676 -DE/DX = 0.0 ! ! A2 A(2,1,7) 108.878 -DE/DX = 0.0 ! ! A3 A(2,1,16) 108.8781 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.2831 -DE/DX = 0.0 ! ! A5 A(6,1,16) 108.2832 -DE/DX = 0.0 ! ! A6 A(7,1,16) 105.2461 -DE/DX = 0.0001 ! ! A7 A(1,2,3) 118.8834 -DE/DX = 0.0 ! ! A8 A(1,2,8) 108.0519 -DE/DX = 0.0 ! ! A9 A(1,2,15) 108.0519 -DE/DX = 0.0 ! ! A10 A(3,2,8) 107.9405 -DE/DX = 0.0 ! ! A11 A(3,2,15) 107.9406 -DE/DX = 0.0 ! ! A12 A(8,2,15) 105.1558 -DE/DX = 0.0001 ! ! A13 A(2,3,4) 118.8834 -DE/DX = 0.0 ! ! A14 A(2,3,9) 107.9406 -DE/DX = 0.0 ! ! A15 A(2,3,14) 107.9405 -DE/DX = 0.0 ! ! A16 A(4,3,9) 108.0519 -DE/DX = 0.0 ! ! A17 A(4,3,14) 108.0519 -DE/DX = 0.0 ! ! A18 A(9,3,14) 105.1559 -DE/DX = 0.0001 ! ! A19 A(3,4,5) 116.676 -DE/DX = 0.0 ! ! A20 A(3,4,10) 108.878 -DE/DX = 0.0 ! ! A21 A(3,4,13) 108.8781 -DE/DX = 0.0 ! ! A22 A(5,4,10) 108.2831 -DE/DX = 0.0 ! ! A23 A(5,4,13) 108.2832 -DE/DX = 0.0 ! ! A24 A(10,4,13) 105.2461 -DE/DX = 0.0001 ! ! A25 A(4,5,6) 124.4407 -DE/DX = 0.0 ! ! A26 A(4,5,11) 114.3422 -DE/DX = -0.0001 ! ! A27 A(6,5,11) 121.2171 -DE/DX = 0.0001 ! ! A28 A(1,6,5) 124.4407 -DE/DX = 0.0 ! ! A29 A(1,6,12) 114.3422 -DE/DX = -0.0001 ! ! A30 A(5,6,12) 121.2171 -DE/DX = 0.0001 ! ! D1 D(6,1,2,3) 0.0011 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 123.3543 -DE/DX = 0.0 ! ! D3 D(6,1,2,15) -123.3522 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 122.8784 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -113.7685 -DE/DX = -0.0001 ! ! D6 D(7,1,2,15) -0.4749 -DE/DX = 0.0 ! ! D7 D(16,1,2,3) -122.8765 -DE/DX = 0.0 ! ! D8 D(16,1,2,8) 0.4767 -DE/DX = 0.0 ! ! D9 D(16,1,2,15) 113.7703 -DE/DX = 0.0001 ! ! D10 D(2,1,6,5) -0.0001 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) 179.9998 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) -123.1849 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) 56.815 -DE/DX = 0.0 ! ! D14 D(16,1,6,5) 123.1851 -DE/DX = 0.0 ! ! D15 D(16,1,6,12) -56.815 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -0.0017 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) 123.4065 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) -123.4097 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) -123.4098 -DE/DX = 0.0 ! ! D20 D(8,2,3,9) -0.0016 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) 113.1822 -DE/DX = 0.0001 ! ! D22 D(15,2,3,4) 123.4065 -DE/DX = 0.0 ! ! D23 D(15,2,3,9) -113.1853 -DE/DX = -0.0001 ! ! D24 D(15,2,3,14) -0.0015 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0012 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 122.8785 -DE/DX = 0.0 ! ! D27 D(2,3,4,13) -122.8763 -DE/DX = 0.0 ! ! D28 D(9,3,4,5) -123.3521 -DE/DX = 0.0 ! ! D29 D(9,3,4,10) -0.4748 -DE/DX = 0.0 ! ! D30 D(9,3,4,13) 113.7704 -DE/DX = 0.0001 ! ! D31 D(14,3,4,5) 123.3544 -DE/DX = 0.0 ! ! D32 D(14,3,4,10) -113.7684 -DE/DX = -0.0001 ! ! D33 D(14,3,4,13) 0.4768 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) -0.0002 -DE/DX = 0.0 ! ! D35 D(3,4,5,11) 179.9997 -DE/DX = 0.0 ! ! D36 D(10,4,5,6) -123.185 -DE/DX = 0.0 ! ! D37 D(10,4,5,11) 56.8149 -DE/DX = 0.0 ! ! D38 D(13,4,5,6) 123.1849 -DE/DX = 0.0 ! ! D39 D(13,4,5,11) -56.8152 -DE/DX = 0.0 ! ! D40 D(4,5,6,1) -0.0004 -DE/DX = 0.0 ! ! D41 D(4,5,6,12) 179.9997 -DE/DX = 0.0 ! ! D42 D(11,5,6,1) 179.9997 -DE/DX = 0.0 ! ! D43 D(11,5,6,12) -0.0002 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.525757 -0.758259 0.000002 2 6 0 0.785201 0.041819 -0.000010 3 6 0 0.717796 1.578067 0.000008 4 6 0 -0.658199 2.260251 -0.000003 5 6 0 -1.851031 1.362921 -0.000002 6 6 0 -1.792597 0.031149 0.000004 7 1 0 -0.535330 -1.433371 -0.883827 8 1 0 1.380726 -0.274092 0.880978 9 1 0 1.283339 1.944904 0.881019 10 1 0 -0.726864 2.931931 0.883825 11 1 0 -2.807554 1.886706 -0.000005 12 1 0 -2.699568 -0.574400 0.000010 13 1 0 -0.726856 2.931923 -0.883837 14 1 0 1.283362 1.944924 -0.880981 15 1 0 1.380700 -0.274075 -0.881021 16 1 0 -0.535320 -1.433365 0.883835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535818 0.000000 3 C 2.646666 1.537726 0.000000 4 C 3.021413 2.646666 1.535818 0.000000 5 C 2.501150 2.948733 2.577820 1.492664 0.000000 6 C 1.492664 2.577820 2.948733 2.501150 1.333054 7 H 1.112215 2.168207 3.379386 3.799879 3.214259 8 H 2.155276 1.109319 2.155477 3.369902 3.728296 9 H 3.369882 2.155478 1.109319 2.155276 3.307442 10 H 3.799880 3.379386 2.168207 1.112215 2.122898 11 H 3.493198 4.038749 3.538834 2.181573 1.090544 12 H 2.181573 3.538834 4.038749 3.493198 2.115001 13 H 3.799875 3.379374 2.168208 1.112214 2.122899 14 H 3.369901 2.155477 1.109319 2.155276 3.307456 15 H 2.155276 1.109319 2.155478 3.369883 3.728275 16 H 1.112215 2.168208 3.379375 3.799877 3.214261 6 7 8 9 10 6 C 0.000000 7 H 2.122898 0.000000 8 H 3.307456 2.851269 0.000000 9 H 3.728274 4.223148 2.221132 0.000000 10 H 3.214260 4.713506 3.836734 2.239452 0.000000 11 H 2.115001 4.119108 4.794462 4.185091 2.490567 12 H 1.090544 2.490567 4.185103 4.794436 4.119108 13 H 3.214261 4.369493 4.223152 2.851282 1.767663 14 H 3.728296 3.836733 2.835138 1.761999 2.851268 15 H 3.307443 2.239452 1.761999 2.835160 4.223148 16 H 2.122899 1.767662 2.239454 3.836695 4.369496 11 12 13 14 15 11 H 0.000000 12 H 2.463474 0.000000 13 H 2.490570 4.119112 0.000000 14 H 4.185104 4.794462 2.239454 0.000000 15 H 4.794437 4.185093 3.836694 2.221132 0.000000 16 H 4.119112 2.490570 4.713501 4.223152 2.851281 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.510707 0.099664 -0.000002 2 6 0 0.768864 -1.245105 0.000009 3 6 0 -0.768862 -1.245106 -0.000008 4 6 0 -1.510707 0.099663 0.000003 5 6 0 -0.666528 1.330682 0.000002 6 6 0 0.666526 1.330683 -0.000004 7 1 0 2.184750 0.138822 0.883827 8 1 0 1.110577 -1.826209 -0.880978 9 1 0 -1.110556 -1.826186 -0.881019 10 1 0 -2.184752 0.138817 -0.883825 11 1 0 -1.231738 2.263325 0.000005 12 1 0 1.231736 2.263327 -0.000010 13 1 0 -2.184743 0.138810 0.883837 14 1 0 -1.110574 -1.826210 0.880980 15 1 0 1.110558 -1.826184 0.881021 16 1 0 2.184745 0.138812 -0.883835 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5939893 4.4655256 2.3994121 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.06308 -0.95792 -0.95144 -0.79784 -0.76841 Alpha occ. eigenvalues -- -0.60943 -0.59936 -0.59499 -0.52383 -0.52045 Alpha occ. eigenvalues -- -0.48197 -0.47431 -0.46808 -0.41904 -0.40551 Alpha occ. eigenvalues -- -0.40055 -0.34291 Alpha virt. eigenvalues -- 0.05768 0.14967 0.15524 0.17289 0.17306 Alpha virt. eigenvalues -- 0.18923 0.19555 0.20800 0.22094 0.22309 Alpha virt. eigenvalues -- 0.22940 0.23368 0.23849 0.23863 0.24170 Alpha virt. eigenvalues -- 0.24272 0.24714 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.251553 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.241378 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.241378 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.251553 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.154547 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.154547 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 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865019 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.877093 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.877093 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865019 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.868299 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.868299 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 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.865019 0.000000 0.000000 0.000000 14 H 0.000000 0.877093 0.000000 0.000000 15 H 0.000000 0.000000 0.877093 0.000000 16 H 0.000000 0.000000 0.000000 0.865019 Mulliken charges: 1 1 C -0.251553 2 C -0.241378 3 C -0.241378 4 C -0.251553 5 C -0.154547 6 C -0.154547 7 H 0.134981 8 H 0.122907 9 H 0.122907 10 H 0.134981 11 H 0.131701 12 H 0.131701 13 H 0.134981 14 H 0.122907 15 H 0.122907 16 H 0.134981 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018410 2 C 0.004436 3 C 0.004436 4 C 0.018410 5 C -0.022846 6 C -0.022846 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.4604 Z= 0.0000 Tot= 0.4604 N-N= 1.453801371990D+02 E-N=-2.488559535903D+02 KE=-2.114052799079D+01 1|1| IMPERIAL COLLEGE-CHWS-273|FOpt|RPM6|ZDO|C6H10|NW1315|16-Mar-2018| 0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Car d Required||0,1|C,-0.5257571033,-0.7582585368,0.000001908|C,0.78520117 54,0.0418192313,-0.0000096446|C,0.7177958238,1.5780673091,0.0000076118 |C,-0.6581994546,2.2602506334,-0.0000030362|C,-1.8510306207,1.36292115 74,-0.0000019785|C,-1.7925968531,0.0311486409,0.0000042439|H,-0.535330 1428,-1.433370607,-0.8838272096|H,1.3807257113,-0.2740922765,0.8809781 032|H,1.2833387369,1.9449040828,0.8810187632|H,-0.7268635124,2.9319311 5,0.8838251044|H,-2.8075536711,1.8867059271,-0.0000050685|H,-2.6995683 884,-0.5744001876,0.0000097618|H,-0.7268561344,2.9319231131,-0.8838374 559|H,1.2833617541,1.9449236414,-0.880980659|H,1.3806998865,-0.2740748 872,-0.8810210447|H,-0.5353204071,-1.4333647712,0.8838351807||Version= EM64W-G09RevD.01|State=1-A|HF=0.0027781|RMSD=6.813e-009|RMSF=1.518e-00 4|Dipole=0.180947,0.0079392,-0.0000003|PG=C01 [X(C6H10)]||@ Other things may change us, but we start and end with family. -- Anthony Brandt Job cpu time: 0 days 0 hours 2 minutes 23.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 16 13:46:51 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=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=2,8=2,9=2,10=2,18=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: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 1\cyclohexene.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.5257571033,-0.7582585368,0.000001908 C,0,0.7852011754,0.0418192313,-0.0000096446 C,0,0.7177958238,1.5780673091,0.0000076118 C,0,-0.6581994546,2.2602506334,-0.0000030362 C,0,-1.8510306207,1.3629211574,-0.0000019785 C,0,-1.7925968531,0.0311486409,0.0000042439 H,0,-0.5353301428,-1.433370607,-0.8838272096 H,0,1.3807257113,-0.2740922765,0.8809781032 H,0,1.2833387369,1.9449040828,0.8810187632 H,0,-0.7268635124,2.93193115,0.8838251044 H,0,-2.8075536711,1.8867059271,-0.0000050685 H,0,-2.6995683884,-0.5744001876,0.0000097618 H,0,-0.7268561344,2.9319231131,-0.8838374559 H,0,1.2833617541,1.9449236414,-0.880980659 H,0,1.3806998865,-0.2740748872,-0.8810210447 H,0,-0.5353204071,-1.4333647712,0.8838351807 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5358 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4927 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1122 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.1122 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5377 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.1093 calculate D2E/DX2 analytically ! ! R7 R(2,15) 1.1093 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5358 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.1093 calculate D2E/DX2 analytically ! ! R10 R(3,14) 1.1093 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.4927 calculate D2E/DX2 analytically ! ! R12 R(4,10) 1.1122 calculate D2E/DX2 analytically ! ! R13 R(4,13) 1.1122 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.3331 calculate D2E/DX2 analytically ! ! R15 R(5,11) 1.0905 calculate D2E/DX2 analytically ! ! R16 R(6,12) 1.0905 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 116.676 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 108.878 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 108.8781 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 108.2831 calculate D2E/DX2 analytically ! ! A5 A(6,1,16) 108.2832 calculate D2E/DX2 analytically ! ! A6 A(7,1,16) 105.2461 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.8834 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 108.0519 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 108.0519 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 107.9405 calculate D2E/DX2 analytically ! ! A11 A(3,2,15) 107.9406 calculate D2E/DX2 analytically ! ! A12 A(8,2,15) 105.1558 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 118.8834 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 107.9406 calculate D2E/DX2 analytically ! ! A15 A(2,3,14) 107.9405 calculate D2E/DX2 analytically ! ! A16 A(4,3,9) 108.0519 calculate D2E/DX2 analytically ! ! A17 A(4,3,14) 108.0519 calculate D2E/DX2 analytically ! ! A18 A(9,3,14) 105.1559 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 116.676 calculate D2E/DX2 analytically ! ! A20 A(3,4,10) 108.878 calculate D2E/DX2 analytically ! ! A21 A(3,4,13) 108.8781 calculate D2E/DX2 analytically ! ! A22 A(5,4,10) 108.2831 calculate D2E/DX2 analytically ! ! A23 A(5,4,13) 108.2832 calculate D2E/DX2 analytically ! ! A24 A(10,4,13) 105.2461 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 124.4407 calculate D2E/DX2 analytically ! ! A26 A(4,5,11) 114.3422 calculate D2E/DX2 analytically ! ! A27 A(6,5,11) 121.2171 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 124.4407 calculate D2E/DX2 analytically ! ! A29 A(1,6,12) 114.3422 calculate D2E/DX2 analytically ! ! A30 A(5,6,12) 121.2171 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0011 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 123.3543 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,15) -123.3522 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 122.8784 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -113.7685 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,15) -0.4749 calculate D2E/DX2 analytically ! ! D7 D(16,1,2,3) -122.8765 calculate D2E/DX2 analytically ! ! D8 D(16,1,2,8) 0.4767 calculate D2E/DX2 analytically ! ! D9 D(16,1,2,15) 113.7703 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) -0.0001 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) 179.9998 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,5) -123.1849 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,12) 56.815 calculate D2E/DX2 analytically ! ! D14 D(16,1,6,5) 123.1851 calculate D2E/DX2 analytically ! ! D15 D(16,1,6,12) -56.815 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -0.0017 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,9) 123.4065 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) -123.4097 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) -123.4098 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,9) -0.0016 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) 113.1822 calculate D2E/DX2 analytically ! ! D22 D(15,2,3,4) 123.4065 calculate D2E/DX2 analytically ! ! D23 D(15,2,3,9) -113.1853 calculate D2E/DX2 analytically ! ! D24 D(15,2,3,14) -0.0015 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 0.0012 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 122.8785 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,13) -122.8763 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,5) -123.3521 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,10) -0.4748 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,13) 113.7704 calculate D2E/DX2 analytically ! ! D31 D(14,3,4,5) 123.3544 calculate D2E/DX2 analytically ! ! D32 D(14,3,4,10) -113.7684 calculate D2E/DX2 analytically ! ! D33 D(14,3,4,13) 0.4768 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,6) -0.0002 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,11) 179.9997 calculate D2E/DX2 analytically ! ! D36 D(10,4,5,6) -123.185 calculate D2E/DX2 analytically ! ! D37 D(10,4,5,11) 56.8149 calculate D2E/DX2 analytically ! ! D38 D(13,4,5,6) 123.1849 calculate D2E/DX2 analytically ! ! D39 D(13,4,5,11) -56.8152 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,1) -0.0004 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,12) 179.9997 calculate D2E/DX2 analytically ! ! D42 D(11,5,6,1) 179.9997 calculate D2E/DX2 analytically ! ! D43 D(11,5,6,12) -0.0002 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.525757 -0.758259 0.000002 2 6 0 0.785201 0.041819 -0.000010 3 6 0 0.717796 1.578067 0.000008 4 6 0 -0.658199 2.260251 -0.000003 5 6 0 -1.851031 1.362921 -0.000002 6 6 0 -1.792597 0.031149 0.000004 7 1 0 -0.535330 -1.433371 -0.883827 8 1 0 1.380726 -0.274092 0.880978 9 1 0 1.283339 1.944904 0.881019 10 1 0 -0.726864 2.931931 0.883825 11 1 0 -2.807554 1.886706 -0.000005 12 1 0 -2.699568 -0.574400 0.000010 13 1 0 -0.726856 2.931923 -0.883837 14 1 0 1.283362 1.944924 -0.880981 15 1 0 1.380700 -0.274075 -0.881021 16 1 0 -0.535320 -1.433365 0.883835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535818 0.000000 3 C 2.646666 1.537726 0.000000 4 C 3.021413 2.646666 1.535818 0.000000 5 C 2.501150 2.948733 2.577820 1.492664 0.000000 6 C 1.492664 2.577820 2.948733 2.501150 1.333054 7 H 1.112215 2.168207 3.379386 3.799879 3.214259 8 H 2.155276 1.109319 2.155477 3.369902 3.728296 9 H 3.369882 2.155478 1.109319 2.155276 3.307442 10 H 3.799880 3.379386 2.168207 1.112215 2.122898 11 H 3.493198 4.038749 3.538834 2.181573 1.090544 12 H 2.181573 3.538834 4.038749 3.493198 2.115001 13 H 3.799875 3.379374 2.168208 1.112214 2.122899 14 H 3.369901 2.155477 1.109319 2.155276 3.307456 15 H 2.155276 1.109319 2.155478 3.369883 3.728275 16 H 1.112215 2.168208 3.379375 3.799877 3.214261 6 7 8 9 10 6 C 0.000000 7 H 2.122898 0.000000 8 H 3.307456 2.851269 0.000000 9 H 3.728274 4.223148 2.221132 0.000000 10 H 3.214260 4.713506 3.836734 2.239452 0.000000 11 H 2.115001 4.119108 4.794462 4.185091 2.490567 12 H 1.090544 2.490567 4.185103 4.794436 4.119108 13 H 3.214261 4.369493 4.223152 2.851282 1.767663 14 H 3.728296 3.836733 2.835138 1.761999 2.851268 15 H 3.307443 2.239452 1.761999 2.835160 4.223148 16 H 2.122899 1.767662 2.239454 3.836695 4.369496 11 12 13 14 15 11 H 0.000000 12 H 2.463474 0.000000 13 H 2.490570 4.119112 0.000000 14 H 4.185104 4.794462 2.239454 0.000000 15 H 4.794437 4.185093 3.836694 2.221132 0.000000 16 H 4.119112 2.490570 4.713501 4.223152 2.851281 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.510707 0.099664 -0.000002 2 6 0 0.768864 -1.245105 0.000009 3 6 0 -0.768862 -1.245106 -0.000008 4 6 0 -1.510707 0.099663 0.000003 5 6 0 -0.666528 1.330682 0.000002 6 6 0 0.666526 1.330683 -0.000004 7 1 0 2.184750 0.138822 0.883827 8 1 0 1.110577 -1.826209 -0.880978 9 1 0 -1.110556 -1.826186 -0.881019 10 1 0 -2.184752 0.138817 -0.883825 11 1 0 -1.231738 2.263325 0.000005 12 1 0 1.231736 2.263327 -0.000010 13 1 0 -2.184743 0.138810 0.883837 14 1 0 -1.110574 -1.826210 0.880980 15 1 0 1.110558 -1.826184 0.881021 16 1 0 2.184745 0.138812 -0.883835 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5939893 4.4655256 2.3994121 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3801371990 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 1\cyclohexene.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=895192. 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) = 0.277808407051E-02 A.U. after 2 cycles NFock= 1 Conv=0.78D-09 -V/T= 1.0001 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=2.71D-01 Max=3.49D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.68D-02 Max=2.32D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=7.37D-03 Max=5.26D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.59D-04 Max=7.47D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.09D-04 Max=5.48D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.86D-05 Max=1.21D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 47 RMS=2.25D-06 Max=1.30D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=2.79D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 1 RMS=3.16D-08 Max=1.68D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.87D-09 Max=1.28D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 42.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.06308 -0.95792 -0.95144 -0.79784 -0.76841 Alpha occ. eigenvalues -- -0.60943 -0.59936 -0.59499 -0.52383 -0.52045 Alpha occ. eigenvalues -- -0.48197 -0.47431 -0.46808 -0.41904 -0.40551 Alpha occ. eigenvalues -- -0.40055 -0.34291 Alpha virt. eigenvalues -- 0.05768 0.14967 0.15524 0.17289 0.17306 Alpha virt. eigenvalues -- 0.18923 0.19555 0.20800 0.22094 0.22309 Alpha virt. eigenvalues -- 0.22940 0.23368 0.23849 0.23863 0.24170 Alpha virt. eigenvalues -- 0.24272 0.24714 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.251553 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.241378 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.241378 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.251553 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.154547 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.154547 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 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865019 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.877093 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.877093 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865019 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.868299 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.868299 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 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.865019 0.000000 0.000000 0.000000 14 H 0.000000 0.877093 0.000000 0.000000 15 H 0.000000 0.000000 0.877093 0.000000 16 H 0.000000 0.000000 0.000000 0.865019 Mulliken charges: 1 1 C -0.251553 2 C -0.241378 3 C -0.241378 4 C -0.251553 5 C -0.154547 6 C -0.154547 7 H 0.134981 8 H 0.122907 9 H 0.122907 10 H 0.134981 11 H 0.131701 12 H 0.131701 13 H 0.134981 14 H 0.122907 15 H 0.122907 16 H 0.134981 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018410 2 C 0.004436 3 C 0.004436 4 C 0.018410 5 C -0.022846 6 C -0.022846 APT charges: 1 1 C -0.295049 2 C -0.212215 3 C -0.212215 4 C -0.295049 5 C -0.121453 6 C -0.121453 7 H 0.133332 8 H 0.111549 9 H 0.111549 10 H 0.133332 11 H 0.138942 12 H 0.138942 13 H 0.133332 14 H 0.111549 15 H 0.111549 16 H 0.133332 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.028384 2 C 0.010884 3 C 0.010884 4 C -0.028384 5 C 0.017489 6 C 0.017489 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.4604 Z= 0.0000 Tot= 0.4604 N-N= 1.453801371990D+02 E-N=-2.488559535791D+02 KE=-2.114052799325D+01 Exact polarizability: 60.846 0.000 39.661 0.000 0.000 28.336 Approx polarizability: 42.696 0.000 26.119 0.000 0.000 19.775 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 --- -195.3467 -120.0984 -5.6177 -5.2753 -3.6207 -0.0012 Low frequencies --- 0.0340 0.1354 316.2591 ****** 2 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.4630281 1.5275555 7.6753468 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 -- -195.3467 -120.0981 316.2587 Red. masses -- 1.5277 1.6812 1.9670 Frc consts -- 0.0343 0.0143 0.1159 IR Inten -- 0.0000 0.6508 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.06 0.00 0.00 0.14 0.00 0.00 0.03 2 6 0.00 0.00 0.14 0.00 0.00 -0.06 0.00 0.00 0.03 3 6 0.00 0.00 -0.14 0.00 0.00 -0.06 0.00 0.00 -0.03 4 6 0.00 0.00 0.06 0.00 0.00 0.14 0.00 0.00 -0.03 5 6 0.00 0.00 0.02 0.00 0.00 -0.09 0.00 0.00 0.21 6 6 0.00 0.00 -0.02 0.00 0.00 -0.09 0.00 0.00 -0.21 7 1 0.14 0.05 -0.17 -0.24 0.01 0.32 -0.24 0.11 0.21 8 1 0.15 -0.22 0.34 -0.01 0.13 -0.15 0.03 -0.02 0.05 9 1 0.15 0.22 -0.34 0.01 0.13 -0.15 0.03 0.02 -0.05 10 1 -0.14 0.05 0.17 -0.24 -0.01 0.32 0.24 0.11 -0.21 11 1 0.00 0.00 0.03 0.00 0.00 -0.24 0.00 0.00 0.47 12 1 0.00 0.00 -0.03 0.00 0.00 -0.24 0.00 0.00 -0.47 13 1 0.14 -0.05 0.17 0.24 0.01 0.32 -0.24 -0.11 -0.21 14 1 -0.15 -0.22 -0.34 -0.01 -0.13 -0.15 -0.03 -0.02 -0.05 15 1 -0.15 0.22 0.34 0.01 -0.13 -0.15 -0.03 0.02 0.05 16 1 -0.14 -0.05 -0.17 0.24 -0.01 0.32 0.24 -0.11 0.21 4 5 6 A A A Frequencies -- 485.7058 505.5870 686.4206 Red. masses -- 5.2845 5.5316 1.0764 Frc consts -- 0.7345 0.8331 0.2988 IR Inten -- 0.0161 0.4540 97.7881 Atom AN X Y Z X Y Z X Y Z 1 6 0.32 0.01 0.00 -0.05 -0.15 0.00 0.00 0.00 0.04 2 6 0.04 0.20 0.00 0.23 -0.23 0.00 0.00 0.00 0.04 3 6 -0.04 0.20 0.00 0.23 0.23 0.00 0.00 0.00 0.04 4 6 -0.32 0.01 0.00 -0.05 0.15 0.00 0.00 0.00 0.04 5 6 -0.01 -0.23 0.00 -0.19 0.20 0.00 0.00 0.00 0.01 6 6 0.01 -0.23 0.00 -0.19 -0.20 0.00 0.00 0.00 0.01 7 1 0.32 0.03 -0.01 -0.06 0.01 0.00 0.24 0.01 -0.17 8 1 -0.08 0.14 -0.01 0.18 -0.28 0.02 -0.14 0.23 -0.19 9 1 0.08 0.14 -0.01 0.18 0.28 -0.02 0.14 0.23 -0.19 10 1 -0.32 0.03 0.01 -0.06 -0.01 0.00 0.24 -0.01 -0.17 11 1 0.17 -0.11 0.00 -0.05 0.27 0.00 0.00 0.00 -0.31 12 1 -0.17 -0.11 0.00 -0.05 -0.27 0.00 0.00 0.00 -0.31 13 1 -0.32 0.03 -0.01 -0.06 -0.01 0.00 -0.24 0.01 -0.17 14 1 0.08 0.14 0.01 0.18 0.28 0.02 -0.14 -0.23 -0.19 15 1 -0.08 0.14 0.01 0.18 -0.28 -0.02 0.14 -0.23 -0.19 16 1 0.32 0.03 0.01 -0.06 0.01 0.00 -0.24 -0.01 -0.17 7 8 9 A A A Frequencies -- 762.4422 780.1230 819.7026 Red. masses -- 1.1935 1.2850 4.9397 Frc consts -- 0.4088 0.4608 1.9555 IR Inten -- 7.7624 0.0000 0.8667 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.00 0.00 -0.09 0.22 -0.01 0.00 2 6 0.00 0.00 -0.07 0.00 0.00 -0.06 -0.09 0.18 0.00 3 6 0.00 0.00 -0.07 0.00 0.00 0.06 -0.09 -0.18 0.00 4 6 0.00 0.00 0.03 0.00 0.00 0.09 0.22 0.01 0.00 5 6 0.00 0.00 0.05 0.00 0.00 -0.03 -0.14 0.27 0.00 6 6 0.00 0.00 0.05 0.00 0.00 0.03 -0.14 -0.27 0.00 7 1 0.08 -0.11 -0.03 -0.31 -0.07 0.18 0.25 0.04 -0.03 8 1 0.19 -0.19 0.16 0.02 -0.24 0.13 -0.11 0.20 -0.03 9 1 -0.19 -0.19 0.16 0.02 0.24 -0.13 -0.11 -0.20 0.03 10 1 0.08 0.11 -0.03 0.31 -0.07 -0.18 0.25 -0.04 -0.03 11 1 0.00 0.00 -0.51 0.00 0.00 -0.26 -0.05 0.28 0.00 12 1 0.00 0.00 -0.51 0.00 0.00 0.26 -0.05 -0.28 0.00 13 1 -0.08 -0.11 -0.03 -0.31 0.07 -0.18 0.25 -0.04 0.03 14 1 0.19 0.19 0.16 -0.02 -0.24 -0.13 -0.11 -0.20 -0.03 15 1 -0.19 0.19 0.16 -0.02 0.24 0.13 -0.11 0.20 0.03 16 1 -0.08 0.11 -0.03 0.31 0.07 0.18 0.25 0.04 0.03 10 11 12 A A A Frequencies -- 923.1223 947.3677 948.4928 Red. masses -- 4.7012 1.6172 1.3272 Frc consts -- 2.3604 0.8551 0.7035 IR Inten -- 2.7018 1.3843 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 -0.09 0.00 0.00 0.00 0.13 0.00 0.00 0.02 2 6 -0.19 0.25 0.00 0.00 0.00 -0.05 0.00 0.00 -0.06 3 6 0.19 0.25 0.00 0.00 0.00 -0.05 0.00 0.00 0.06 4 6 0.21 -0.09 0.00 0.00 0.00 0.13 0.00 0.00 -0.02 5 6 0.02 -0.13 0.00 0.00 0.00 -0.09 0.00 0.00 -0.10 6 6 -0.02 -0.13 0.00 0.00 0.00 -0.09 0.00 0.00 0.10 7 1 -0.19 -0.19 0.02 0.29 0.03 -0.14 0.02 -0.15 0.01 8 1 -0.21 0.17 -0.01 0.23 -0.01 0.06 0.03 -0.15 0.07 9 1 0.21 0.17 -0.01 -0.23 -0.01 0.06 0.03 0.15 -0.07 10 1 0.19 -0.19 -0.02 0.29 -0.03 -0.14 -0.02 -0.15 -0.01 11 1 -0.06 -0.18 0.00 0.00 0.00 0.39 0.00 0.00 0.62 12 1 0.06 -0.18 0.00 0.00 0.00 0.39 0.00 0.00 -0.62 13 1 0.19 -0.19 0.02 -0.29 0.03 -0.14 0.02 0.15 -0.01 14 1 0.21 0.17 0.01 0.23 0.01 0.06 -0.03 -0.15 -0.07 15 1 -0.21 0.17 0.01 -0.23 0.01 0.06 -0.03 0.15 0.07 16 1 -0.19 -0.19 -0.02 -0.29 -0.03 -0.14 -0.02 0.15 0.01 13 14 15 A A A Frequencies -- 1002.4251 1041.6413 1051.6910 Red. masses -- 2.3136 2.2968 2.0826 Frc consts -- 1.3698 1.4683 1.3572 IR Inten -- 20.0485 11.2078 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.03 0.00 0.11 -0.11 0.00 0.00 0.00 0.13 2 6 -0.05 -0.13 0.00 -0.09 0.02 0.00 0.00 0.00 -0.14 3 6 -0.05 0.13 0.00 0.09 0.02 0.00 0.00 0.00 0.14 4 6 0.16 -0.03 0.00 -0.11 -0.11 0.00 0.00 0.00 -0.13 5 6 -0.07 -0.09 0.00 -0.05 0.16 0.00 0.00 0.00 0.12 6 6 -0.07 0.09 0.00 0.05 0.16 0.00 0.00 0.00 -0.12 7 1 0.12 0.00 -0.01 0.13 -0.36 -0.03 0.24 -0.18 -0.10 8 1 -0.23 -0.20 0.00 -0.18 -0.09 0.01 0.12 -0.26 0.12 9 1 -0.23 0.20 0.00 0.18 -0.09 0.01 0.12 0.26 -0.12 10 1 0.12 0.00 -0.01 -0.13 -0.36 0.03 -0.24 -0.18 0.10 11 1 -0.39 -0.27 0.00 -0.26 0.01 0.00 0.00 0.00 -0.24 12 1 -0.39 0.27 0.00 0.26 0.01 0.00 0.00 0.00 0.24 13 1 0.12 0.00 0.01 -0.13 -0.36 -0.03 0.24 0.18 0.10 14 1 -0.23 0.20 0.00 0.18 -0.09 -0.01 -0.12 -0.26 -0.12 15 1 -0.23 -0.20 0.00 -0.18 -0.09 -0.01 -0.12 0.26 0.12 16 1 0.12 0.00 0.01 0.13 -0.36 0.03 -0.24 0.18 -0.10 16 17 18 A A A Frequencies -- 1149.2906 1152.5400 1185.6183 Red. masses -- 1.0547 1.0585 1.3844 Frc consts -- 0.8208 0.8284 1.1465 IR Inten -- 0.0073 0.0000 1.7511 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.03 0.02 0.06 0.00 2 6 0.00 0.00 -0.02 0.00 0.00 -0.02 -0.11 -0.04 0.00 3 6 0.00 0.00 -0.02 0.00 0.00 0.02 0.11 -0.04 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.02 0.06 0.00 5 6 0.00 0.00 0.04 0.00 0.00 -0.02 0.00 -0.01 0.00 6 6 0.00 0.00 0.04 0.00 0.00 0.02 0.00 -0.01 0.00 7 1 -0.02 0.47 -0.01 0.04 0.36 -0.01 -0.01 -0.19 0.02 8 1 0.13 0.06 0.00 -0.27 -0.21 0.02 0.04 0.00 0.02 9 1 -0.13 0.06 0.00 -0.27 0.21 -0.02 -0.04 0.00 0.02 10 1 -0.02 -0.47 -0.01 -0.04 0.36 0.01 0.01 -0.19 -0.02 11 1 0.00 0.00 -0.08 0.00 0.00 0.01 0.54 0.33 0.00 12 1 0.00 0.00 -0.08 0.00 0.00 -0.01 -0.54 0.33 0.00 13 1 0.02 0.47 -0.01 0.04 -0.36 0.01 0.01 -0.19 0.02 14 1 0.13 -0.06 0.00 0.27 -0.21 -0.02 -0.04 0.00 -0.02 15 1 -0.13 -0.06 0.00 0.27 0.21 0.02 0.04 0.00 -0.02 16 1 0.02 -0.47 -0.01 -0.04 -0.36 -0.01 -0.01 -0.19 -0.02 19 20 21 A A A Frequencies -- 1190.3297 1191.6332 1204.9480 Red. masses -- 1.1463 1.1124 1.2355 Frc consts -- 0.9570 0.9307 1.0569 IR Inten -- 0.0000 0.0001 1.3907 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 -0.05 0.01 0.07 0.00 2 6 0.00 0.00 -0.07 0.00 0.00 0.05 -0.02 -0.06 0.00 3 6 0.00 0.00 0.07 0.00 0.00 0.05 -0.02 0.06 0.00 4 6 0.00 0.00 0.01 0.00 0.00 -0.05 0.01 -0.07 0.00 5 6 0.00 0.00 -0.03 0.00 0.00 0.00 0.03 0.03 0.00 6 6 0.00 0.00 0.03 0.00 0.00 0.00 0.03 -0.03 0.00 7 1 -0.01 0.30 -0.02 -0.07 -0.14 0.02 -0.08 0.38 0.05 8 1 0.38 0.10 0.02 0.37 0.29 -0.01 -0.16 -0.04 -0.05 9 1 0.38 -0.10 -0.02 -0.37 0.29 -0.01 -0.16 0.04 0.05 10 1 0.01 0.30 0.02 -0.07 0.14 0.02 -0.08 -0.38 0.05 11 1 0.00 0.00 0.01 0.00 0.00 -0.02 0.29 0.18 0.00 12 1 0.00 0.00 -0.01 0.00 0.00 -0.02 0.29 -0.18 0.00 13 1 -0.01 -0.30 0.02 0.07 -0.14 0.02 -0.08 -0.38 -0.05 14 1 -0.38 0.10 -0.02 0.37 -0.29 -0.01 -0.16 0.04 -0.05 15 1 -0.38 -0.10 0.02 -0.37 -0.29 -0.01 -0.16 -0.04 0.05 16 1 0.01 -0.30 -0.02 0.07 0.14 0.02 -0.08 0.38 -0.05 22 23 24 A A A Frequencies -- 1243.5367 1255.3554 1263.0407 Red. masses -- 1.0668 1.1254 1.1234 Frc consts -- 0.9719 1.0449 1.0559 IR Inten -- 0.0354 34.4947 1.1722 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.00 0.06 -0.01 0.00 0.06 0.03 0.00 2 6 0.00 0.02 0.00 -0.01 0.03 0.00 -0.04 0.00 0.00 3 6 0.00 0.02 0.00 -0.01 -0.03 0.00 0.04 0.00 0.00 4 6 -0.04 -0.02 0.00 0.06 0.01 0.00 -0.06 0.03 0.00 5 6 0.01 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 6 6 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 7 1 -0.25 0.17 0.20 -0.35 -0.03 0.30 -0.24 -0.12 0.22 8 1 -0.23 -0.23 0.07 0.09 -0.11 0.13 0.29 0.08 0.07 9 1 0.23 -0.23 0.07 0.09 0.11 -0.13 -0.29 0.08 0.07 10 1 0.25 0.17 -0.20 -0.35 0.03 0.30 0.24 -0.12 -0.22 11 1 0.10 0.06 0.00 -0.03 -0.01 0.00 -0.21 -0.14 0.00 12 1 -0.10 0.06 0.00 -0.03 0.01 0.00 0.21 -0.14 0.00 13 1 0.25 0.17 0.20 -0.35 0.03 -0.30 0.24 -0.12 0.22 14 1 0.23 -0.23 -0.07 0.09 0.11 0.13 -0.29 0.08 -0.07 15 1 -0.23 -0.23 -0.07 0.09 -0.11 -0.13 0.29 0.08 -0.07 16 1 -0.25 0.17 -0.20 -0.35 -0.03 -0.30 -0.24 -0.12 -0.22 25 26 27 A A A Frequencies -- 1270.8753 1280.2813 1307.6681 Red. masses -- 1.0817 1.0836 2.3633 Frc consts -- 1.0293 1.0465 2.3811 IR Inten -- 29.2512 23.1146 3.4741 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 -0.02 0.00 0.00 -0.04 -0.07 0.00 2 6 0.04 -0.04 0.00 -0.02 0.05 0.00 0.21 0.09 0.00 3 6 0.04 0.04 0.00 0.02 0.05 0.00 -0.21 0.09 0.00 4 6 0.02 0.01 0.00 0.02 0.00 0.00 0.04 -0.07 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 7 1 -0.14 -0.10 0.12 0.12 0.03 -0.10 -0.12 -0.34 0.09 8 1 -0.13 0.32 -0.29 0.21 -0.30 0.30 0.11 0.00 0.04 9 1 -0.13 -0.32 0.29 -0.21 -0.30 0.30 -0.11 0.00 0.04 10 1 -0.14 0.10 0.12 -0.12 0.04 0.10 0.12 -0.34 -0.09 11 1 -0.06 -0.03 0.00 -0.01 -0.01 0.00 0.30 0.21 0.00 12 1 -0.06 0.03 0.00 0.01 -0.01 0.00 -0.30 0.21 0.00 13 1 -0.14 0.10 -0.12 -0.12 0.04 -0.10 0.12 -0.34 0.09 14 1 -0.13 -0.32 -0.29 -0.21 -0.30 -0.30 -0.11 0.00 -0.04 15 1 -0.13 0.32 0.29 0.21 -0.30 -0.30 0.11 0.00 -0.04 16 1 -0.14 -0.10 -0.12 0.12 0.04 0.10 -0.12 -0.34 -0.09 28 29 30 A A A Frequencies -- 1324.5581 1342.8005 1367.7185 Red. masses -- 2.0624 1.5089 1.7740 Frc consts -- 2.1319 1.6029 1.9552 IR Inten -- 6.7966 7.5499 26.5876 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.18 0.00 -0.02 0.01 0.00 -0.02 0.17 0.00 2 6 -0.06 -0.10 0.00 -0.07 -0.06 0.00 0.04 -0.02 0.00 3 6 -0.06 0.10 0.00 -0.07 0.06 0.00 -0.04 -0.02 0.00 4 6 0.02 -0.18 0.00 -0.02 -0.01 0.00 0.02 0.17 0.00 5 6 -0.02 0.03 0.00 0.08 0.09 0.00 0.01 -0.05 0.00 6 6 -0.02 -0.03 0.00 0.08 -0.09 0.00 -0.01 -0.05 0.00 7 1 0.03 -0.35 0.00 -0.01 0.19 -0.01 0.01 -0.31 0.00 8 1 0.22 0.04 0.04 0.27 0.13 0.01 -0.24 -0.19 0.03 9 1 0.22 -0.04 -0.04 0.27 -0.13 -0.01 0.24 -0.19 0.03 10 1 0.03 0.35 0.00 -0.01 -0.19 -0.01 -0.01 -0.31 0.00 11 1 0.26 0.18 0.00 -0.41 -0.24 0.00 -0.22 -0.18 0.00 12 1 0.26 -0.18 0.00 -0.41 0.24 0.00 0.22 -0.18 0.00 13 1 0.03 0.35 0.00 -0.01 -0.19 0.01 -0.01 -0.31 0.00 14 1 0.22 -0.04 0.04 0.27 -0.13 0.01 0.24 -0.19 -0.03 15 1 0.22 0.04 -0.04 0.27 0.13 -0.01 -0.24 -0.19 -0.03 16 1 0.03 -0.35 0.00 -0.01 0.19 0.01 0.01 -0.31 0.00 31 32 33 A A A Frequencies -- 1380.1207 1827.5881 2643.9000 Red. masses -- 1.9595 9.3330 1.0742 Frc consts -- 2.1990 18.3666 4.4243 IR Inten -- 1.2699 1.0016 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.11 0.00 0.06 -0.04 0.00 0.00 0.00 -0.03 2 6 -0.07 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.05 3 6 -0.07 0.04 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 4 6 0.06 0.11 0.00 -0.06 -0.04 0.00 0.00 0.00 0.03 5 6 -0.08 -0.12 0.00 0.61 0.08 0.00 0.00 0.00 0.00 6 6 -0.08 0.12 0.00 -0.61 0.08 0.00 0.00 0.00 0.00 7 1 0.03 0.16 -0.01 0.03 -0.15 -0.07 0.18 0.01 0.21 8 1 0.32 0.21 -0.01 0.02 0.02 0.00 0.13 -0.23 -0.32 9 1 0.32 -0.21 0.01 -0.02 0.02 0.00 0.13 0.23 0.32 10 1 0.03 -0.16 -0.01 -0.03 -0.15 0.07 -0.18 0.01 -0.21 11 1 0.29 0.15 0.00 0.10 -0.22 0.00 0.00 0.00 0.00 12 1 0.29 -0.15 0.00 -0.10 -0.22 0.00 0.00 0.00 0.00 13 1 0.03 -0.16 0.01 -0.03 -0.15 -0.07 0.18 -0.01 -0.21 14 1 0.32 -0.21 -0.01 -0.02 0.02 0.00 -0.13 -0.23 0.32 15 1 0.32 0.21 0.01 0.02 0.02 0.00 -0.13 0.23 -0.32 16 1 0.03 0.16 0.01 0.03 -0.15 0.07 -0.18 -0.01 0.21 34 35 36 A A A Frequencies -- 2654.1802 2668.9349 2683.0190 Red. masses -- 1.0794 1.0868 1.0942 Frc consts -- 4.4802 4.5611 4.6407 IR Inten -- 15.3057 0.0000 111.4135 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 0.03 2 6 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 0.05 3 6 0.00 0.00 0.03 0.00 0.00 0.03 0.00 0.00 0.05 4 6 0.00 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 0.03 5 6 0.00 0.00 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 0.00 0.00 0.00 7 1 0.28 0.01 0.33 0.27 0.01 0.31 -0.16 -0.01 -0.18 8 1 0.08 -0.13 -0.19 -0.09 0.16 0.21 0.14 -0.24 -0.33 9 1 -0.08 -0.13 -0.19 -0.09 -0.16 -0.21 -0.14 -0.24 -0.33 10 1 0.28 -0.01 0.33 -0.27 0.01 -0.31 -0.16 0.01 -0.18 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.28 0.01 0.33 0.27 -0.01 -0.31 0.16 -0.01 -0.18 14 1 0.08 0.13 -0.19 0.09 0.16 -0.21 0.14 0.24 -0.33 15 1 -0.08 0.13 -0.19 0.09 -0.16 0.21 -0.14 0.24 -0.33 16 1 -0.28 -0.01 0.33 -0.27 -0.01 0.31 0.16 0.01 -0.18 37 38 39 A A A Frequencies -- 2730.3228 2732.1424 2733.5720 Red. masses -- 1.0525 1.0505 1.0475 Frc consts -- 4.6227 4.6201 4.6118 IR Inten -- 16.7972 1.1326 43.4440 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.00 -0.04 0.00 0.00 -0.02 0.00 0.00 2 6 -0.01 0.02 0.00 0.00 -0.02 0.00 -0.03 0.03 0.00 3 6 -0.01 -0.02 0.00 0.00 -0.02 0.00 -0.03 -0.03 0.00 4 6 0.04 0.00 0.00 0.04 0.00 0.00 -0.02 0.00 0.00 5 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 1 -0.25 -0.01 -0.34 0.27 0.01 0.37 0.15 0.01 0.20 8 1 0.07 -0.13 -0.20 -0.05 0.09 0.14 0.13 -0.22 -0.35 9 1 0.07 0.13 0.20 0.05 0.09 0.14 0.13 0.22 0.35 10 1 -0.25 0.01 -0.34 -0.27 0.01 -0.37 0.15 -0.01 0.20 11 1 0.05 -0.08 0.00 0.05 -0.08 0.00 -0.01 0.02 0.00 12 1 0.05 0.08 0.00 -0.05 -0.08 0.00 -0.01 -0.02 0.00 13 1 -0.25 0.01 0.34 -0.27 0.01 0.37 0.15 -0.01 -0.20 14 1 0.07 0.13 -0.20 0.05 0.09 -0.14 0.13 0.22 -0.35 15 1 0.07 -0.13 0.20 -0.05 0.09 -0.14 0.13 -0.22 0.35 16 1 -0.25 -0.01 0.34 0.27 0.01 -0.37 0.15 0.01 -0.20 40 41 42 A A A Frequencies -- 2736.9501 2742.9848 2756.7455 Red. masses -- 1.0439 1.0663 1.0764 Frc consts -- 4.6071 4.7268 4.8197 IR Inten -- 29.8649 80.9150 48.6846 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 2 6 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 5 6 0.00 -0.01 0.00 0.03 -0.04 0.00 0.03 -0.05 0.00 6 6 0.00 -0.01 0.00 0.03 0.04 0.00 -0.03 -0.05 0.00 7 1 -0.10 0.00 -0.14 -0.04 0.00 -0.05 0.05 0.00 0.06 8 1 -0.14 0.24 0.38 0.01 -0.01 -0.02 0.01 -0.01 -0.02 9 1 0.14 0.24 0.38 0.01 0.01 0.02 -0.01 -0.01 -0.02 10 1 0.10 0.00 0.14 -0.04 0.00 -0.05 -0.05 0.00 -0.06 11 1 -0.03 0.06 0.00 -0.37 0.59 0.00 -0.37 0.59 0.00 12 1 0.03 0.06 0.00 -0.37 -0.59 0.00 0.37 0.59 0.00 13 1 0.10 0.00 -0.14 -0.04 0.00 0.05 -0.05 0.00 0.06 14 1 0.14 0.24 -0.38 0.01 0.01 -0.02 -0.01 -0.01 0.02 15 1 -0.14 0.24 -0.38 0.01 -0.01 0.02 0.01 -0.01 0.02 16 1 -0.10 0.00 0.14 -0.04 0.00 0.05 0.05 0.00 -0.06 ------------------- - 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 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 392.84837 404.14979 752.15975 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22048 0.21431 0.11515 Rotational constants (GHZ): 4.59399 4.46553 2.39941 2 imaginary frequencies ignored. Zero-point vibrational energy 354642.7 (Joules/Mol) 84.76165 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 455.03 698.82 727.43 987.60 1096.98 (Kelvin) 1122.42 1179.37 1328.17 1363.05 1364.67 1442.26 1498.69 1513.15 1653.57 1658.25 1705.84 1712.62 1714.49 1733.65 1789.17 1806.17 1817.23 1828.50 1842.04 1881.44 1905.74 1931.99 1967.84 1985.68 2629.49 3803.98 3818.77 3840.00 3860.26 3928.32 3930.94 3933.00 3937.86 3946.54 3966.34 Zero-point correction= 0.135076 (Hartree/Particle) Thermal correction to Energy= 0.139590 Thermal correction to Enthalpy= 0.140534 Thermal correction to Gibbs Free Energy= 0.107174 Sum of electronic and zero-point Energies= 0.137854 Sum of electronic and thermal Energies= 0.142368 Sum of electronic and thermal Enthalpies= 0.143312 Sum of electronic and thermal Free Energies= 0.109952 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 87.594 18.198 70.213 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.282 Vibrational 85.817 12.236 4.801 Vibration 1 0.703 1.643 1.329 Vibration 2 0.842 1.282 0.695 Vibration 3 0.861 1.238 0.644 Q Log10(Q) Ln(Q) Total Bot 0.505263D-49 -49.296483 -113.509346 Total V=0 0.682593D+13 12.834162 29.551750 Vib (Bot) 0.139745D-61 -61.854665 -142.425630 Vib (Bot) 1 0.595718D+00 -0.224959 -0.517988 Vib (Bot) 2 0.342648D+00 -0.465152 -1.071051 Vib (Bot) 3 0.323458D+00 -0.490182 -1.128685 Vib (V=0) 0.188790D+01 0.275980 0.635467 Vib (V=0) 1 0.127774D+01 0.106443 0.245093 Vib (V=0) 2 0.110614D+01 0.043811 0.100878 Vib (V=0) 3 0.109550D+01 0.039614 0.091215 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.123704D+06 5.092385 11.725650 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000066446 -0.000529870 0.000000008 2 6 0.000394965 -0.000071888 -0.000000114 3 6 0.000386917 0.000106238 0.000000113 4 6 -0.000112398 0.000521903 -0.000000010 5 6 -0.000058008 -0.000061173 0.000000099 6 6 -0.000063075 0.000055852 -0.000000096 7 1 0.000004328 0.000163781 0.000013132 8 1 -0.000129300 0.000060682 0.000000016 9 1 -0.000123555 -0.000071849 0.000000108 10 1 0.000018635 -0.000162734 -0.000013123 11 1 -0.000014100 0.000069097 0.000000061 12 1 -0.000008005 -0.000070068 -0.000000060 13 1 0.000018610 -0.000162865 0.000012998 14 1 -0.000123440 -0.000071762 -0.000000023 15 1 -0.000129420 0.000060756 -0.000000097 16 1 0.000004293 0.000163902 -0.000013012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529870 RMS 0.000151813 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000167445 RMS 0.000054505 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 --- -0.00167 -0.00111 0.00565 0.01632 0.01705 Eigenvalues --- 0.02679 0.02958 0.02986 0.03066 0.03171 Eigenvalues --- 0.03365 0.03381 0.03582 0.07203 0.07396 Eigenvalues --- 0.07754 0.08251 0.08304 0.09118 0.10124 Eigenvalues --- 0.10910 0.10998 0.11037 0.13651 0.15340 Eigenvalues --- 0.15746 0.24580 0.24768 0.25164 0.25179 Eigenvalues --- 0.25189 0.25231 0.25806 0.27169 0.27283 Eigenvalues --- 0.27904 0.34726 0.36837 0.37367 0.40258 Eigenvalues --- 0.43987 0.73647 Eigenvalue 1 is -1.67D-03 should be greater than 0.000000 Eigenvector: D16 D17 D22 D19 D18 1 -0.24497 -0.23375 -0.23375 -0.23375 -0.23375 D23 D20 D24 D21 D25 1 -0.22254 -0.22253 -0.22253 -0.22253 0.17884 Eigenvalue 2 is -1.11D-03 should be greater than 0.000000 Eigenvector: D10 D34 D14 D38 D12 1 0.19340 -0.19340 0.18868 -0.18868 0.18868 D36 D9 D8 D30 D6 1 -0.18868 -0.18259 -0.18259 0.18259 -0.18259 Angle between quadratic step and forces= 44.77 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00056500 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90227 0.00017 0.00000 0.00093 0.00093 2.90321 R2 2.82073 0.00012 0.00000 0.00047 0.00047 2.82120 R3 2.10178 -0.00011 0.00000 -0.00060 -0.00060 2.10118 R4 2.10178 -0.00011 0.00000 -0.00060 -0.00060 2.10118 R5 2.90588 0.00005 0.00000 0.00037 0.00037 2.90626 R6 2.09631 -0.00009 0.00000 -0.00047 -0.00047 2.09583 R7 2.09631 -0.00009 0.00000 -0.00048 -0.00048 2.09583 R8 2.90228 0.00017 0.00000 0.00093 0.00093 2.90321 R9 2.09631 -0.00009 0.00000 -0.00048 -0.00048 2.09583 R10 2.09631 -0.00009 0.00000 -0.00047 -0.00047 2.09583 R11 2.82073 0.00012 0.00000 0.00047 0.00047 2.82120 R12 2.10178 -0.00011 0.00000 -0.00060 -0.00060 2.10118 R13 2.10178 -0.00011 0.00000 -0.00060 -0.00060 2.10118 R14 2.51911 0.00011 0.00000 -0.00002 -0.00002 2.51909 R15 2.06083 0.00005 0.00000 0.00016 0.00016 2.06099 R16 2.06083 0.00005 0.00000 0.00016 0.00016 2.06099 A1 2.03638 -0.00002 0.00000 -0.00031 -0.00031 2.03607 A2 1.90028 -0.00002 0.00000 -0.00053 -0.00053 1.89975 A3 1.90028 -0.00002 0.00000 -0.00053 -0.00053 1.89975 A4 1.88990 0.00000 0.00000 -0.00035 -0.00035 1.88954 A5 1.88990 0.00000 0.00000 -0.00035 -0.00035 1.88954 A6 1.83689 0.00007 0.00000 0.00239 0.00239 1.83928 A7 2.07491 0.00001 0.00000 0.00007 0.00007 2.07498 A8 1.88586 -0.00002 0.00000 -0.00059 -0.00059 1.88527 A9 1.88586 -0.00002 0.00000 -0.00059 -0.00059 1.88527 A10 1.88392 -0.00001 0.00000 -0.00033 -0.00033 1.88359 A11 1.88392 -0.00001 0.00000 -0.00033 -0.00033 1.88359 A12 1.83532 0.00006 0.00000 0.00208 0.00208 1.83740 A13 2.07491 0.00001 0.00000 0.00007 0.00007 2.07498 A14 1.88392 -0.00001 0.00000 -0.00033 -0.00033 1.88359 A15 1.88392 -0.00001 0.00000 -0.00033 -0.00033 1.88359 A16 1.88586 -0.00002 0.00000 -0.00059 -0.00059 1.88527 A17 1.88586 -0.00002 0.00000 -0.00059 -0.00059 1.88527 A18 1.83532 0.00006 0.00000 0.00208 0.00208 1.83740 A19 2.03638 -0.00002 0.00000 -0.00031 -0.00031 2.03607 A20 1.90028 -0.00002 0.00000 -0.00053 -0.00053 1.89975 A21 1.90028 -0.00002 0.00000 -0.00053 -0.00053 1.89975 A22 1.88990 0.00000 0.00000 -0.00035 -0.00035 1.88954 A23 1.88990 0.00000 0.00000 -0.00035 -0.00035 1.88954 A24 1.83689 0.00007 0.00000 0.00239 0.00239 1.83928 A25 2.17190 0.00001 0.00000 0.00024 0.00024 2.17214 A26 1.99565 -0.00006 0.00000 -0.00067 -0.00067 1.99498 A27 2.11564 0.00005 0.00000 0.00043 0.00043 2.11607 A28 2.17190 0.00001 0.00000 0.00024 0.00024 2.17214 A29 1.99565 -0.00006 0.00000 -0.00067 -0.00067 1.99498 A30 2.11564 0.00005 0.00000 0.00043 0.00043 2.11607 D1 0.00002 0.00000 0.00000 0.00002 0.00002 0.00004 D2 2.15294 -0.00003 0.00000 -0.00090 -0.00090 2.15204 D3 -2.15290 0.00003 0.00000 0.00094 0.00094 -2.15197 D4 2.14463 -0.00003 0.00000 -0.00111 -0.00111 2.14352 D5 -1.98563 -0.00006 0.00000 -0.00203 -0.00203 -1.98767 D6 -0.00829 -0.00001 0.00000 -0.00020 -0.00020 -0.00849 D7 -2.14460 0.00003 0.00000 0.00115 0.00115 -2.14345 D8 0.00832 0.00001 0.00000 0.00023 0.00023 0.00855 D9 1.98567 0.00006 0.00000 0.00207 0.00207 1.98773 D10 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D11 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D12 -2.14998 0.00004 0.00000 0.00121 0.00121 -2.14877 D13 0.99161 0.00004 0.00000 0.00121 0.00121 0.99282 D14 2.14999 -0.00004 0.00000 -0.00123 -0.00123 2.14876 D15 -0.99161 -0.00004 0.00000 -0.00123 -0.00123 -0.99284 D16 -0.00003 0.00000 0.00000 -0.00003 -0.00003 -0.00006 D17 2.15385 -0.00003 0.00000 -0.00107 -0.00107 2.15278 D18 -2.15391 0.00003 0.00000 0.00102 0.00102 -2.15288 D19 -2.15391 0.00003 0.00000 0.00102 0.00102 -2.15288 D20 -0.00003 0.00000 0.00000 -0.00002 -0.00002 -0.00005 D21 1.97540 0.00006 0.00000 0.00207 0.00207 1.97747 D22 2.15385 -0.00003 0.00000 -0.00107 -0.00107 2.15278 D23 -1.97546 -0.00006 0.00000 -0.00211 -0.00211 -1.97757 D24 -0.00003 0.00000 0.00000 -0.00002 -0.00002 -0.00005 D25 0.00002 0.00000 0.00000 0.00002 0.00002 0.00004 D26 2.14463 -0.00003 0.00000 -0.00111 -0.00111 2.14352 D27 -2.14460 0.00003 0.00000 0.00115 0.00115 -2.14344 D28 -2.15290 0.00003 0.00000 0.00094 0.00094 -2.15196 D29 -0.00829 -0.00001 0.00000 -0.00019 -0.00019 -0.00848 D30 1.98567 0.00006 0.00000 0.00207 0.00207 1.98774 D31 2.15294 -0.00003 0.00000 -0.00090 -0.00090 2.15204 D32 -1.98563 -0.00006 0.00000 -0.00203 -0.00203 -1.98766 D33 0.00832 0.00001 0.00000 0.00024 0.00024 0.00856 D34 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D35 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D36 -2.14998 0.00004 0.00000 0.00121 0.00121 -2.14878 D37 0.99161 0.00004 0.00000 0.00121 0.00121 0.99282 D38 2.14998 -0.00004 0.00000 -0.00123 -0.00123 2.14875 D39 -0.99161 -0.00004 0.00000 -0.00123 -0.00123 -0.99284 D40 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000167 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.001566 0.001800 YES RMS Displacement 0.000565 0.001200 YES Predicted change in Energy=-1.636895D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5358 -DE/DX = 0.0002 ! ! R2 R(1,6) 1.4927 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.1122 -DE/DX = -0.0001 ! ! R4 R(1,16) 1.1122 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.5377 -DE/DX = 0.0001 ! ! R6 R(2,8) 1.1093 -DE/DX = -0.0001 ! ! R7 R(2,15) 1.1093 -DE/DX = -0.0001 ! ! R8 R(3,4) 1.5358 -DE/DX = 0.0002 ! ! R9 R(3,9) 1.1093 -DE/DX = -0.0001 ! ! R10 R(3,14) 1.1093 -DE/DX = -0.0001 ! ! R11 R(4,5) 1.4927 -DE/DX = 0.0001 ! ! R12 R(4,10) 1.1122 -DE/DX = -0.0001 ! ! R13 R(4,13) 1.1122 -DE/DX = -0.0001 ! ! R14 R(5,6) 1.3331 -DE/DX = 0.0001 ! ! R15 R(5,11) 1.0905 -DE/DX = 0.0 ! ! R16 R(6,12) 1.0905 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.676 -DE/DX = 0.0 ! ! A2 A(2,1,7) 108.878 -DE/DX = 0.0 ! ! A3 A(2,1,16) 108.8781 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.2831 -DE/DX = 0.0 ! ! A5 A(6,1,16) 108.2832 -DE/DX = 0.0 ! ! A6 A(7,1,16) 105.2461 -DE/DX = 0.0001 ! ! A7 A(1,2,3) 118.8834 -DE/DX = 0.0 ! ! A8 A(1,2,8) 108.0519 -DE/DX = 0.0 ! ! A9 A(1,2,15) 108.0519 -DE/DX = 0.0 ! ! A10 A(3,2,8) 107.9405 -DE/DX = 0.0 ! ! A11 A(3,2,15) 107.9406 -DE/DX = 0.0 ! ! A12 A(8,2,15) 105.1558 -DE/DX = 0.0001 ! ! A13 A(2,3,4) 118.8834 -DE/DX = 0.0 ! ! A14 A(2,3,9) 107.9406 -DE/DX = 0.0 ! ! A15 A(2,3,14) 107.9405 -DE/DX = 0.0 ! ! A16 A(4,3,9) 108.0519 -DE/DX = 0.0 ! ! A17 A(4,3,14) 108.0519 -DE/DX = 0.0 ! ! A18 A(9,3,14) 105.1559 -DE/DX = 0.0001 ! ! A19 A(3,4,5) 116.676 -DE/DX = 0.0 ! ! A20 A(3,4,10) 108.878 -DE/DX = 0.0 ! ! A21 A(3,4,13) 108.8781 -DE/DX = 0.0 ! ! A22 A(5,4,10) 108.2831 -DE/DX = 0.0 ! ! A23 A(5,4,13) 108.2832 -DE/DX = 0.0 ! ! A24 A(10,4,13) 105.2461 -DE/DX = 0.0001 ! ! A25 A(4,5,6) 124.4407 -DE/DX = 0.0 ! ! A26 A(4,5,11) 114.3422 -DE/DX = -0.0001 ! ! A27 A(6,5,11) 121.2171 -DE/DX = 0.0001 ! ! A28 A(1,6,5) 124.4407 -DE/DX = 0.0 ! ! A29 A(1,6,12) 114.3422 -DE/DX = -0.0001 ! ! A30 A(5,6,12) 121.2171 -DE/DX = 0.0001 ! ! D1 D(6,1,2,3) 0.0011 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 123.3543 -DE/DX = 0.0 ! ! D3 D(6,1,2,15) -123.3522 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 122.8784 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -113.7685 -DE/DX = -0.0001 ! ! D6 D(7,1,2,15) -0.4749 -DE/DX = 0.0 ! ! D7 D(16,1,2,3) -122.8765 -DE/DX = 0.0 ! ! D8 D(16,1,2,8) 0.4767 -DE/DX = 0.0 ! ! D9 D(16,1,2,15) 113.7703 -DE/DX = 0.0001 ! ! D10 D(2,1,6,5) -0.0001 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) 179.9998 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) -123.1849 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) 56.815 -DE/DX = 0.0 ! ! D14 D(16,1,6,5) 123.1851 -DE/DX = 0.0 ! ! D15 D(16,1,6,12) -56.815 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -0.0017 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) 123.4065 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) -123.4097 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) -123.4098 -DE/DX = 0.0 ! ! D20 D(8,2,3,9) -0.0016 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) 113.1822 -DE/DX = 0.0001 ! ! D22 D(15,2,3,4) 123.4065 -DE/DX = 0.0 ! ! D23 D(15,2,3,9) -113.1853 -DE/DX = -0.0001 ! ! D24 D(15,2,3,14) -0.0015 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0012 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 122.8785 -DE/DX = 0.0 ! ! D27 D(2,3,4,13) -122.8763 -DE/DX = 0.0 ! ! D28 D(9,3,4,5) -123.3521 -DE/DX = 0.0 ! ! D29 D(9,3,4,10) -0.4748 -DE/DX = 0.0 ! ! D30 D(9,3,4,13) 113.7704 -DE/DX = 0.0001 ! ! D31 D(14,3,4,5) 123.3544 -DE/DX = 0.0 ! ! D32 D(14,3,4,10) -113.7684 -DE/DX = -0.0001 ! ! D33 D(14,3,4,13) 0.4768 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) -0.0002 -DE/DX = 0.0 ! ! D35 D(3,4,5,11) 179.9997 -DE/DX = 0.0 ! ! D36 D(10,4,5,6) -123.185 -DE/DX = 0.0 ! ! D37 D(10,4,5,11) 56.8149 -DE/DX = 0.0 ! ! D38 D(13,4,5,6) 123.1849 -DE/DX = 0.0 ! ! D39 D(13,4,5,11) -56.8152 -DE/DX = 0.0 ! ! D40 D(4,5,6,1) -0.0004 -DE/DX = 0.0 ! ! D41 D(4,5,6,12) 179.9997 -DE/DX = 0.0 ! ! D42 D(11,5,6,1) 179.9997 -DE/DX = 0.0 ! ! D43 D(11,5,6,12) -0.0002 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-273|Freq|RPM6|ZDO|C6H10|NW1315|16-Mar-2018| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,-0.5257571033,-0.7582585368,0.000001908|C,0.785 2011754,0.0418192313,-0.0000096446|C,0.7177958238,1.5780673091,0.00000 76118|C,-0.6581994546,2.2602506334,-0.0000030362|C,-1.8510306207,1.362 9211574,-0.0000019785|C,-1.7925968531,0.0311486409,0.0000042439|H,-0.5 353301428,-1.433370607,-0.8838272096|H,1.3807257113,-0.2740922765,0.88 09781032|H,1.2833387369,1.9449040828,0.8810187632|H,-0.7268635124,2.93 193115,0.8838251044|H,-2.8075536711,1.8867059271,-0.0000050685|H,-2.69 95683884,-0.5744001876,0.0000097618|H,-0.7268561344,2.9319231131,-0.88 38374559|H,1.2833617541,1.9449236414,-0.880980659|H,1.3806998865,-0.27 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 16 13:47:19 2018.