Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10552. 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 14-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\cyclohexene opt pm6 try 2 .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 -3.64755 -1.68087 -0.23631 C -2.13245 -1.68087 -0.23631 C -1.58052 -0.26979 -0.23631 C -2.13018 0.53475 0.92435 C -3.6453 0.53541 0.92386 C -4.1981 -0.87521 0.92257 H -0.46192 -0.30378 -0.1736 H -1.7599 -2.2265 0.67025 H -1.75715 -2.23073 -1.13822 H -4.02024 -1.24784 -1.2017 H -4.02315 -2.73509 -0.17281 H -1.75416 1.58888 0.86236 H -4.02062 1.08483 1.82598 H -3.9321 -1.38094 1.88788 H -5.31665 -0.84015 0.85763 H -1.84913 0.23584 -1.20086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5151 estimate D2E/DX2 ! ! R2 R(1,6) 1.515 estimate D2E/DX2 ! ! R3 R(1,10) 1.1218 estimate D2E/DX2 ! ! R4 R(1,11) 1.1209 estimate D2E/DX2 ! ! R5 R(2,3) 1.5152 estimate D2E/DX2 ! ! R6 R(2,8) 1.1218 estimate D2E/DX2 ! ! R7 R(2,9) 1.121 estimate D2E/DX2 ! ! R8 R(3,4) 1.5154 estimate D2E/DX2 ! ! R9 R(3,7) 1.1209 estimate D2E/DX2 ! ! R10 R(3,16) 1.1217 estimate D2E/DX2 ! ! R11 R(4,5) 1.5151 estimate D2E/DX2 ! ! R12 R(4,12) 1.1209 estimate D2E/DX2 ! ! R13 R(5,6) 1.5151 estimate D2E/DX2 ! ! R14 R(5,13) 1.121 estimate D2E/DX2 ! ! R15 R(6,14) 1.1218 estimate D2E/DX2 ! ! R16 R(6,15) 1.121 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.3094 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.4042 estimate D2E/DX2 ! ! A3 A(2,1,11) 109.5772 estimate D2E/DX2 ! ! A4 A(6,1,10) 109.4074 estimate D2E/DX2 ! ! A5 A(6,1,11) 109.5749 estimate D2E/DX2 ! ! A6 A(10,1,11) 107.4863 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.3625 estimate D2E/DX2 ! ! A8 A(1,2,8) 109.3968 estimate D2E/DX2 ! ! A9 A(1,2,9) 109.5595 estimate D2E/DX2 ! ! A10 A(3,2,8) 109.3908 estimate D2E/DX2 ! ! A11 A(3,2,9) 109.5638 estimate D2E/DX2 ! ! A12 A(8,2,9) 107.4839 estimate D2E/DX2 ! ! A13 A(2,3,4) 111.2413 estimate D2E/DX2 ! ! A14 A(2,3,7) 109.59 estimate D2E/DX2 ! ! A15 A(2,3,16) 109.4252 estimate D2E/DX2 ! ! A16 A(4,3,7) 109.586 estimate D2E/DX2 ! ! A17 A(4,3,16) 109.4158 estimate D2E/DX2 ! ! A18 A(7,3,16) 107.5042 estimate D2E/DX2 ! ! A19 A(3,4,5) 111.2657 estimate D2E/DX2 ! ! A20 A(3,4,12) 109.5868 estimate D2E/DX2 ! ! A21 A(5,4,12) 109.5746 estimate D2E/DX2 ! ! A22 A(4,5,6) 111.3744 estimate D2E/DX2 ! ! A23 A(4,5,13) 109.5589 estimate D2E/DX2 ! ! A24 A(6,5,13) 109.5649 estimate D2E/DX2 ! ! A25 A(1,6,5) 111.2962 estimate D2E/DX2 ! ! A26 A(1,6,14) 109.4108 estimate D2E/DX2 ! ! A27 A(1,6,15) 109.5686 estimate D2E/DX2 ! ! A28 A(5,6,14) 109.42 estimate D2E/DX2 ! ! A29 A(5,6,15) 109.5728 estimate D2E/DX2 ! ! A30 A(14,6,15) 107.4917 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -55.1928 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 65.8497 estimate D2E/DX2 ! ! D3 D(6,1,2,9) -176.5618 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 65.8411 estimate D2E/DX2 ! ! D5 D(10,1,2,8) -173.1163 estimate D2E/DX2 ! ! D6 D(10,1,2,9) -55.5279 estimate D2E/DX2 ! ! D7 D(11,1,2,3) -176.5529 estimate D2E/DX2 ! ! D8 D(11,1,2,8) -55.5104 estimate D2E/DX2 ! ! D9 D(11,1,2,9) 62.0781 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 55.0823 estimate D2E/DX2 ! ! D11 D(2,1,6,14) -65.9633 estimate D2E/DX2 ! ! D12 D(2,1,6,15) 176.4253 estimate D2E/DX2 ! ! D13 D(10,1,6,5) -65.9498 estimate D2E/DX2 ! ! D14 D(10,1,6,14) 173.0046 estimate D2E/DX2 ! ! D15 D(10,1,6,15) 55.3933 estimate D2E/DX2 ! ! D16 D(11,1,6,5) 176.4437 estimate D2E/DX2 ! ! D17 D(11,1,6,14) 55.3981 estimate D2E/DX2 ! ! D18 D(11,1,6,15) -62.2133 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 55.2571 estimate D2E/DX2 ! ! D20 D(1,2,3,7) 176.5953 estimate D2E/DX2 ! ! D21 D(1,2,3,16) -65.7573 estimate D2E/DX2 ! ! D22 D(8,2,3,4) -65.7889 estimate D2E/DX2 ! ! D23 D(8,2,3,7) 55.5492 estimate D2E/DX2 ! ! D24 D(8,2,3,16) 173.1966 estimate D2E/DX2 ! ! D25 D(9,2,3,4) 176.6237 estimate D2E/DX2 ! ! D26 D(9,2,3,7) -62.0382 estimate D2E/DX2 ! ! D27 D(9,2,3,16) 55.6092 estimate D2E/DX2 ! ! D28 D(2,3,4,5) -55.2366 estimate D2E/DX2 ! ! D29 D(2,3,4,12) -176.5742 estimate D2E/DX2 ! ! D30 D(7,3,4,5) -176.5771 estimate D2E/DX2 ! ! D31 D(7,3,4,12) 62.0853 estimate D2E/DX2 ! ! D32 D(16,3,4,5) 65.7833 estimate D2E/DX2 ! ! D33 D(16,3,4,12) -55.5543 estimate D2E/DX2 ! ! D34 D(3,4,5,6) 55.2381 estimate D2E/DX2 ! ! D35 D(3,4,5,13) 176.6158 estimate D2E/DX2 ! ! D36 D(12,4,5,6) 176.5828 estimate D2E/DX2 ! ! D37 D(12,4,5,13) -62.0395 estimate D2E/DX2 ! ! D38 D(4,5,6,1) -55.1527 estimate D2E/DX2 ! ! D39 D(4,5,6,14) 65.8876 estimate D2E/DX2 ! ! D40 D(4,5,6,15) -176.4932 estimate D2E/DX2 ! ! D41 D(13,5,6,1) -176.5268 estimate D2E/DX2 ! ! D42 D(13,5,6,14) -55.4866 estimate D2E/DX2 ! ! D43 D(13,5,6,15) 62.1326 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 -3.647553 -1.680869 -0.236310 2 6 0 -2.132447 -1.680869 -0.236310 3 6 0 -1.580516 -0.269791 -0.236310 4 6 0 -2.130179 0.534746 0.924351 5 6 0 -3.645304 0.535407 0.923862 6 6 0 -4.198104 -0.875214 0.922566 7 1 0 -0.461917 -0.303782 -0.173596 8 1 0 -1.759898 -2.226503 0.670252 9 1 0 -1.757153 -2.230728 -1.138220 10 1 0 -4.020241 -1.247840 -1.201695 11 1 0 -4.023150 -2.735089 -0.172808 12 1 0 -1.754156 1.588883 0.862356 13 1 0 -4.020624 1.084835 1.825976 14 1 0 -3.932100 -1.380936 1.887881 15 1 0 -5.316652 -0.840153 0.857628 16 1 0 -1.849134 0.235842 -1.200856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515106 0.000000 3 C 2.502755 1.515180 0.000000 4 C 2.925493 2.501217 1.515435 0.000000 5 C 2.501576 2.923459 2.501538 1.515125 0.000000 6 C 1.514985 2.501802 2.925970 2.502859 1.515071 7 H 3.471106 2.165865 1.120871 2.166037 3.470246 8 H 2.163981 1.121768 2.163967 2.797529 3.353688 9 H 2.165502 1.120996 2.165621 3.470042 3.933039 10 H 1.121775 2.164081 2.800144 3.357085 2.799739 11 H 1.120931 2.165680 3.471050 3.934326 3.470100 12 H 3.934882 3.470079 2.166076 1.120911 2.165649 13 H 3.470061 3.932856 3.470182 2.165481 1.120958 14 H 2.164050 2.800160 3.358091 2.800919 2.164245 15 H 2.165501 3.470254 3.934555 3.471082 2.165631 16 H 2.799722 2.164347 1.121681 2.164448 2.798284 6 7 8 9 10 6 C 0.000000 7 H 3.935378 0.000000 8 H 2.799016 2.468540 0.000000 9 H 3.470230 2.514211 1.808479 0.000000 10 H 2.164017 3.822290 3.093722 2.468130 0.000000 11 H 2.165546 4.312034 2.468141 2.514188 1.808460 12 H 3.471063 2.515007 3.820223 4.311814 4.176415 13 H 2.165512 4.311721 4.172714 4.990262 3.822063 14 H 1.121760 4.177573 2.629841 3.822280 3.093697 15 H 1.120980 4.991950 3.821986 4.311281 2.467327 16 H 3.355745 1.808543 3.093889 2.469079 2.629642 11 12 13 14 15 11 H 0.000000 12 H 4.991656 0.000000 13 H 4.311260 2.513863 0.000000 14 H 2.467480 3.822953 2.468136 0.000000 15 H 2.515100 4.311800 2.514551 1.808550 0.000000 16 H 3.822258 2.469126 3.820716 4.061159 4.173584 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 0.724876 -1.186957 0.255939 2 6 0 -0.700818 -1.200055 -0.256672 3 6 0 -1.453271 0.042912 0.172997 4 6 0 -0.726094 1.301035 -0.256985 5 6 0 0.699365 1.314489 0.256329 6 6 0 1.452177 0.071328 -0.171767 7 1 0 -2.481717 0.032470 -0.272582 8 1 0 -0.693457 -1.262437 -1.376680 9 1 0 -1.229553 -2.110650 0.127890 10 1 0 0.718871 -1.251612 1.375833 11 1 0 1.271210 -2.086247 -0.130431 12 1 0 -1.272370 2.200951 0.127949 13 1 0 1.228256 2.224798 -0.128583 14 1 0 1.570558 0.072593 -1.287262 15 1 0 2.479742 0.081678 0.276117 16 1 0 -1.568950 0.041950 1.288697 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6603062 4.5539230 2.5658860 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 146.1079545670 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) = 0.793506966069E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 1.0038 ********************************************************************** 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 -- -1.07012 -0.94343 -0.91685 -0.75790 -0.75289 Alpha occ. eigenvalues -- -0.64436 -0.59741 -0.54361 -0.53223 -0.48352 Alpha occ. eigenvalues -- -0.47620 -0.47262 -0.47038 -0.41474 -0.39766 Alpha occ. eigenvalues -- -0.39734 -0.33115 Alpha virt. eigenvalues -- 0.00934 0.15407 0.15621 0.16671 0.17706 Alpha virt. eigenvalues -- 0.17818 0.19129 0.21111 0.21418 0.21467 Alpha virt. eigenvalues -- 0.22024 0.22605 0.22894 0.23536 0.23598 Alpha virt. eigenvalues -- 0.23868 0.23983 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.247184 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.247102 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.287620 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.120365 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.120201 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.287634 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 0.867252 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865492 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.876655 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865506 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.876600 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.883267 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 0.883349 0.000000 0.000000 0.000000 14 H 0.000000 0.852269 0.000000 0.000000 15 H 0.000000 0.000000 0.867200 0.000000 16 H 0.000000 0.000000 0.000000 0.852304 Mulliken charges: 1 1 C -0.247184 2 C -0.247102 3 C -0.287620 4 C -0.120365 5 C -0.120201 6 C -0.287634 7 H 0.132748 8 H 0.134508 9 H 0.123345 10 H 0.134494 11 H 0.123400 12 H 0.116733 13 H 0.116651 14 H 0.147731 15 H 0.132800 16 H 0.147696 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010710 2 C 0.010751 3 C -0.007176 4 C -0.003631 5 C -0.003550 6 C -0.007104 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0075 Y= -0.4430 Z= 0.0011 Tot= 0.4431 N-N= 1.461079545670D+02 E-N=-2.506837682310D+02 KE=-2.096863350200D+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 -0.011384591 -0.011512203 -0.012412641 2 6 0.011541794 -0.016810433 -0.002520560 3 6 0.018313843 0.002345391 0.019449830 4 6 -0.129621872 0.048040102 -0.083496095 5 6 0.129511051 -0.041078198 0.087050487 6 6 -0.018423119 0.017261160 -0.009038016 7 1 -0.005814177 0.001067181 -0.002600660 8 1 -0.000645930 0.001608034 -0.006239480 9 1 -0.000954647 0.001230520 0.006542452 10 1 0.000654332 -0.004205697 0.004889908 11 1 0.000963295 0.006052757 -0.002729497 12 1 0.006718931 -0.017126171 0.022822782 13 1 -0.006704322 0.009038329 -0.027034487 14 1 -0.003034472 0.005446219 -0.003536872 15 1 0.005812078 -0.001533466 0.002390238 16 1 0.003067806 0.000176473 0.006462612 ------------------------------------------------------------------- Cartesian Forces: Max 0.129621872 RMS 0.034300565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.109547859 RMS 0.014175101 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 --- 0.00782 0.00787 0.01033 0.01941 0.02265 Eigenvalues --- 0.03472 0.03584 0.04529 0.04569 0.05072 Eigenvalues --- 0.05381 0.06000 0.06156 0.06943 0.08188 Eigenvalues --- 0.08196 0.08460 0.08583 0.09162 0.09176 Eigenvalues --- 0.11655 0.12218 0.12439 0.16344 0.16465 Eigenvalues --- 0.22368 0.29347 0.29404 0.29528 0.30833 Eigenvalues --- 0.30841 0.30842 0.31384 0.31385 0.31386 Eigenvalues --- 0.31394 0.31463 0.31465 0.31467 0.31470 Eigenvalues --- 0.31472 0.31476 RFO step: Lambda=-6.96392862D-02 EMin= 7.82118557D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.772 Iteration 1 RMS(Cart)= 0.03252360 RMS(Int)= 0.00593268 Iteration 2 RMS(Cart)= 0.00703032 RMS(Int)= 0.00226387 Iteration 3 RMS(Cart)= 0.00002115 RMS(Int)= 0.00226378 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00226378 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86314 0.01213 0.00000 0.02791 0.02760 2.89073 R2 2.86291 0.01500 0.00000 0.03090 0.02986 2.89276 R3 2.11985 -0.00605 0.00000 -0.01217 -0.01217 2.10768 R4 2.11825 -0.00617 0.00000 -0.01239 -0.01239 2.10586 R5 2.86327 0.01479 0.00000 0.03048 0.02945 2.89273 R6 2.11983 -0.00604 0.00000 -0.01215 -0.01215 2.10768 R7 2.11838 -0.00619 0.00000 -0.01242 -0.01242 2.10595 R8 2.86376 -0.00695 0.00000 -0.01449 -0.01352 2.85024 R9 2.11814 -0.00598 0.00000 -0.01200 -0.01200 2.10613 R10 2.11967 -0.00621 0.00000 -0.01250 -0.01250 2.10717 R11 2.86317 -0.10955 0.00000 -0.22674 -0.22621 2.63696 R12 2.11821 -0.01511 0.00000 -0.03034 -0.03034 2.08787 R13 2.86307 -0.00683 0.00000 -0.01423 -0.01328 2.84979 R14 2.11830 -0.01508 0.00000 -0.03028 -0.03028 2.08802 R15 2.11982 -0.00622 0.00000 -0.01251 -0.01251 2.10731 R16 2.11834 -0.00599 0.00000 -0.01202 -0.01202 2.10633 A1 1.94271 -0.01376 0.00000 -0.02181 -0.02287 1.91984 A2 1.90946 0.00191 0.00000 0.00121 0.00249 1.91195 A3 1.91248 0.00706 0.00000 0.01507 0.01449 1.92697 A4 1.90952 0.00636 0.00000 0.01409 0.01291 1.92243 A5 1.91244 0.00230 0.00000 0.00063 0.00252 1.91497 A6 1.87599 -0.00350 0.00000 -0.00872 -0.00894 1.86705 A7 1.94364 -0.01385 0.00000 -0.02221 -0.02328 1.92036 A8 1.90933 0.00188 0.00000 0.00116 0.00245 1.91178 A9 1.91217 0.00715 0.00000 0.01539 0.01481 1.92699 A10 1.90923 0.00639 0.00000 0.01415 0.01297 1.92220 A11 1.91225 0.00232 0.00000 0.00074 0.00263 1.91488 A12 1.87595 -0.00352 0.00000 -0.00874 -0.00896 1.86699 A13 1.94153 0.00216 0.00000 0.01430 0.01151 1.95304 A14 1.91271 0.00068 0.00000 0.00824 0.00896 1.92167 A15 1.90983 0.00090 0.00000 -0.00173 -0.00117 1.90866 A16 1.91264 0.00301 0.00000 0.01262 0.01238 1.92501 A17 1.90967 -0.00573 0.00000 -0.02626 -0.02456 1.88510 A18 1.87630 -0.00115 0.00000 -0.00804 -0.00833 1.86797 A19 1.94195 0.02241 0.00000 0.08237 0.07786 2.01981 A20 1.91265 0.00445 0.00000 0.05642 0.04801 1.96066 A21 1.91244 0.00304 0.00000 0.05820 0.04952 1.96196 A22 1.94385 0.02227 0.00000 0.08177 0.07726 2.02111 A23 1.91216 0.00309 0.00000 0.05826 0.04962 1.96178 A24 1.91227 0.00446 0.00000 0.05644 0.04807 1.96034 A25 1.94248 0.00209 0.00000 0.01410 0.01130 1.95378 A26 1.90958 0.00089 0.00000 -0.00172 -0.00116 1.90842 A27 1.91233 0.00076 0.00000 0.00847 0.00919 1.92152 A28 1.90974 -0.00568 0.00000 -0.02617 -0.02449 1.88525 A29 1.91241 0.00296 0.00000 0.01250 0.01227 1.92468 A30 1.87608 -0.00116 0.00000 -0.00804 -0.00834 1.86775 D1 -0.96330 -0.00290 0.00000 -0.02048 -0.01773 -0.98103 D2 1.14929 -0.00258 0.00000 -0.01633 -0.01488 1.13441 D3 -3.08159 -0.00157 0.00000 -0.01725 -0.01560 -3.09719 D4 1.14914 -0.00254 0.00000 -0.01610 -0.01467 1.13448 D5 -3.02145 -0.00223 0.00000 -0.01195 -0.01182 -3.03327 D6 -0.96914 -0.00121 0.00000 -0.01287 -0.01253 -0.98168 D7 -3.08143 -0.00155 0.00000 -0.01716 -0.01552 -3.09695 D8 -0.96884 -0.00123 0.00000 -0.01300 -0.01267 -0.98151 D9 1.08347 -0.00022 0.00000 -0.01393 -0.01338 1.07008 D10 0.96137 -0.00689 0.00000 -0.03559 -0.03434 0.92703 D11 -1.15128 -0.00172 0.00000 -0.01076 -0.01015 -1.16143 D12 3.07920 -0.00129 0.00000 -0.00496 -0.00472 3.07448 D13 -1.15104 -0.00464 0.00000 -0.03243 -0.03115 -1.18219 D14 3.01950 0.00053 0.00000 -0.00760 -0.00696 3.01254 D15 0.96679 0.00096 0.00000 -0.00180 -0.00154 0.96526 D16 3.07952 -0.00547 0.00000 -0.03049 -0.02940 3.05012 D17 0.96688 -0.00030 0.00000 -0.00566 -0.00522 0.96166 D18 -1.08583 0.00014 0.00000 0.00014 0.00021 -1.08562 D19 0.96442 -0.00700 0.00000 -0.03604 -0.03478 0.92964 D20 3.08217 -0.00135 0.00000 -0.00531 -0.00507 3.07710 D21 -1.14768 -0.00182 0.00000 -0.01125 -0.01063 -1.15831 D22 -1.14823 -0.00468 0.00000 -0.03260 -0.03132 -1.17955 D23 0.96952 0.00096 0.00000 -0.00187 -0.00160 0.96791 D24 3.02285 0.00050 0.00000 -0.00781 -0.00716 3.01569 D25 3.08266 -0.00550 0.00000 -0.03073 -0.02964 3.05303 D26 -1.08277 0.00014 0.00000 0.00000 0.00007 -1.08270 D27 0.97056 -0.00032 0.00000 -0.00593 -0.00549 0.96508 D28 -0.96406 0.01370 0.00000 0.10843 0.11012 -0.85394 D29 -3.08180 -0.00776 0.00000 -0.05645 -0.05782 -3.13963 D30 -3.08185 0.00942 0.00000 0.08026 0.08235 -2.99950 D31 1.08359 -0.01204 0.00000 -0.08463 -0.08560 0.99800 D32 1.14814 0.01241 0.00000 0.09802 0.09966 1.24779 D33 -0.96960 -0.00905 0.00000 -0.06687 -0.06829 -1.03789 D34 0.96409 -0.02118 0.00000 -0.14719 -0.15066 0.81343 D35 3.08253 0.00110 0.00000 0.01668 0.01657 3.09910 D36 3.08195 0.00110 0.00000 0.01664 0.01655 3.09850 D37 -1.08279 0.02338 0.00000 0.18051 0.18378 -0.89902 D38 -0.96260 0.01378 0.00000 0.10873 0.11039 -0.85220 D39 1.14995 0.01246 0.00000 0.09822 0.09984 1.24980 D40 -3.08039 0.00946 0.00000 0.08045 0.08252 -2.99786 D41 -3.08097 -0.00770 0.00000 -0.05621 -0.05758 -3.13856 D42 -0.96842 -0.00903 0.00000 -0.06672 -0.06813 -1.03656 D43 1.08442 -0.01203 0.00000 -0.08449 -0.08545 0.99897 Item Value Threshold Converged? Maximum Force 0.109548 0.000450 NO RMS Force 0.014175 0.000300 NO Maximum Displacement 0.118841 0.001800 NO RMS Displacement 0.036194 0.001200 NO Predicted change in Energy=-4.167103D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.654654 -1.688883 -0.254448 2 6 0 -2.125140 -1.700467 -0.232765 3 6 0 -1.589869 -0.266347 -0.237849 4 6 0 -2.193067 0.563212 0.867995 5 6 0 -3.582838 0.505514 0.979364 6 6 0 -4.188827 -0.874407 0.926478 7 1 0 -0.478473 -0.271979 -0.154659 8 1 0 -1.769077 -2.239934 0.676176 9 1 0 -1.728156 -2.253035 -1.115379 10 1 0 -4.010915 -1.250299 -1.216057 11 1 0 -4.051868 -2.728853 -0.204267 12 1 0 -1.813045 1.600652 0.869766 13 1 0 -3.961941 1.097913 1.831551 14 1 0 -3.939044 -1.397544 1.879091 15 1 0 -5.300107 -0.806482 0.873377 16 1 0 -1.842106 0.218872 -1.209609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529711 0.000000 3 C 2.507434 1.530765 0.000000 4 C 2.909991 2.518040 1.508279 0.000000 5 C 2.518498 2.908692 2.459534 1.395420 0.000000 6 C 1.530785 2.506995 2.912041 2.460330 1.508045 7 H 3.479324 2.181328 1.114519 2.164070 3.395230 8 H 2.173734 1.115338 2.182339 2.841511 3.304412 9 H 2.184231 1.114422 2.176261 3.475796 3.929044 10 H 1.115334 2.173858 2.790433 3.307063 2.843590 11 H 1.114376 2.184186 3.482313 3.929704 3.475931 12 H 3.934009 3.494333 2.182271 1.104854 2.084108 13 H 3.494575 3.932705 3.430794 2.084049 1.104933 14 H 2.172037 2.800347 3.358522 2.813417 2.134953 15 H 2.181316 3.478961 3.910555 3.395554 2.163695 16 H 2.799498 2.172140 1.115068 2.134990 2.811390 6 7 8 9 10 6 C 0.000000 7 H 3.911330 0.000000 8 H 2.789714 2.495754 0.000000 9 H 3.482054 2.531654 1.792070 0.000000 10 H 2.182523 3.815995 3.096088 2.495317 0.000000 11 H 2.176307 4.336800 2.495066 2.540898 1.792070 12 H 3.431249 2.517395 3.845713 4.335771 4.160435 13 H 2.181898 4.237474 4.157495 4.990295 3.847651 14 H 1.115139 4.168763 2.620187 3.819259 3.099482 15 H 1.114620 4.958901 3.815999 4.336647 2.494940 16 H 3.356371 1.792581 3.099555 2.476325 2.619587 11 12 13 14 15 11 H 0.000000 12 H 4.991041 0.000000 13 H 4.335525 2.407391 0.000000 14 H 2.474973 3.811534 2.496015 0.000000 15 H 2.532771 4.237205 2.517043 1.792570 0.000000 16 H 3.818748 2.496790 3.809864 4.068171 4.165087 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 0.734996 -1.192493 0.279991 2 6 0 -0.688032 -1.219322 -0.280622 3 6 0 -1.448308 0.034571 0.158666 4 6 0 -0.698157 1.296913 -0.185821 5 6 0 0.646778 1.322675 0.185238 6 6 0 1.445967 0.090613 -0.157572 7 1 0 -2.462424 0.049222 -0.303402 8 1 0 -0.649347 -1.274526 -1.393921 9 1 0 -1.227390 -2.128697 0.071607 10 1 0 0.698688 -1.251068 1.393194 11 1 0 1.308864 -2.079760 -0.073936 12 1 0 -1.239758 2.206664 0.129970 13 1 0 1.153034 2.252590 -0.130737 14 1 0 1.594414 0.072204 -1.262633 15 1 0 2.457885 0.145074 0.306576 16 1 0 -1.593437 0.010560 1.263989 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6648481 4.6364305 2.5782283 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 146.5660542947 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: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\cyclohexene opt pm6 try 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.000037 0.003581 -0.004754 Ang= -0.68 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) = 0.366681396355E-01 A.U. after 12 cycles NFock= 11 Conv=0.82D-08 -V/T= 1.0017 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 -0.004285260 -0.005052528 -0.003861144 2 6 0.004357576 -0.006146919 -0.002029180 3 6 0.014936536 -0.004725634 0.013273353 4 6 -0.065103231 0.036295939 -0.065433365 5 6 0.065035777 -0.032996868 0.067102117 6 6 -0.015000217 0.008131500 -0.011414343 7 1 -0.003659919 -0.000336594 -0.001347331 8 1 -0.000159009 0.002008105 -0.004092639 9 1 -0.001516130 0.001159862 0.004270399 10 1 0.000168703 -0.002210276 0.003999016 11 1 0.001501752 0.004157413 -0.001487733 12 1 0.012268976 -0.009716422 0.017581846 13 1 -0.012243263 0.008931746 -0.017976325 14 1 -0.002215310 0.001739209 -0.001100680 15 1 0.003676969 -0.001319480 0.000496421 16 1 0.002236053 0.000080946 0.002019587 ------------------------------------------------------------------- Cartesian Forces: Max 0.067102117 RMS 0.021341712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038206363 RMS 0.006654216 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= -4.27D-02 DEPred=-4.17D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.86D-01 DXNew= 5.0454D-01 1.4591D+00 Trust test= 1.02D+00 RLast= 4.86D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00752 0.00788 0.00897 0.01536 0.01820 Eigenvalues --- 0.02957 0.03405 0.04387 0.04518 0.05073 Eigenvalues --- 0.05418 0.05982 0.06167 0.07165 0.08003 Eigenvalues --- 0.08007 0.08802 0.09270 0.09311 0.09422 Eigenvalues --- 0.12113 0.12653 0.12735 0.16735 0.16762 Eigenvalues --- 0.22263 0.29367 0.29405 0.29877 0.30488 Eigenvalues --- 0.30836 0.30879 0.31379 0.31385 0.31391 Eigenvalues --- 0.31415 0.31433 0.31464 0.31467 0.31469 Eigenvalues --- 0.31474 0.33401 RFO step: Lambda=-1.33776572D-02 EMin= 7.51838380D-03 Quartic linear search produced a step of 0.75271. Iteration 1 RMS(Cart)= 0.04240379 RMS(Int)= 0.01424730 Iteration 2 RMS(Cart)= 0.00899530 RMS(Int)= 0.00835990 Iteration 3 RMS(Cart)= 0.00019540 RMS(Int)= 0.00835765 Iteration 4 RMS(Cart)= 0.00000122 RMS(Int)= 0.00835765 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00835765 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89073 0.00501 0.02077 -0.00613 0.01306 2.90380 R2 2.89276 0.00502 0.02247 -0.01155 0.00698 2.89974 R3 2.10768 -0.00437 -0.00916 -0.00784 -0.01700 2.09067 R4 2.10586 -0.00448 -0.00932 -0.00810 -0.01743 2.08844 R5 2.89273 0.00499 0.02217 -0.01121 0.00704 2.89976 R6 2.10768 -0.00436 -0.00915 -0.00780 -0.01694 2.09074 R7 2.10595 -0.00450 -0.00935 -0.00814 -0.01749 2.08846 R8 2.85024 -0.00137 -0.01018 0.01099 0.00406 2.85430 R9 2.10613 -0.00375 -0.00904 -0.00482 -0.01386 2.09227 R10 2.10717 -0.00223 -0.00941 0.00345 -0.00596 2.10122 R11 2.63696 -0.03821 -0.17027 0.07091 -0.09584 2.54112 R12 2.08787 -0.00488 -0.02284 0.01117 -0.01167 2.07620 R13 2.84979 -0.00129 -0.00999 0.01112 0.00435 2.85414 R14 2.08802 -0.00488 -0.02279 0.01110 -0.01169 2.07633 R15 2.10731 -0.00225 -0.00942 0.00336 -0.00606 2.10125 R16 2.10633 -0.00377 -0.00905 -0.00492 -0.01397 2.09236 A1 1.91984 -0.00379 -0.01722 0.01836 -0.00325 1.91659 A2 1.91195 0.00004 0.00187 -0.00317 0.00248 1.91443 A3 1.92697 0.00276 0.01091 -0.00407 0.00570 1.93268 A4 1.92243 0.00241 0.00972 0.00039 0.00780 1.93024 A5 1.91497 -0.00010 0.00190 -0.01352 -0.00661 1.90836 A6 1.86705 -0.00118 -0.00673 0.00141 -0.00607 1.86099 A7 1.92036 -0.00385 -0.01752 0.01829 -0.00367 1.91670 A8 1.91178 0.00002 0.00184 -0.00323 0.00243 1.91421 A9 1.92699 0.00281 0.01115 -0.00416 0.00584 1.93283 A10 1.92220 0.00243 0.00976 0.00052 0.00798 1.93018 A11 1.91488 -0.00009 0.00198 -0.01341 -0.00639 1.90849 A12 1.86699 -0.00119 -0.00674 0.00139 -0.00611 1.86088 A13 1.95304 -0.00064 0.00866 -0.00505 -0.00026 1.95278 A14 1.92167 0.00043 0.00674 -0.00720 0.00171 1.92337 A15 1.90866 0.00047 -0.00088 -0.00479 -0.00606 1.90259 A16 1.92501 0.00269 0.00932 0.01004 0.01804 1.94306 A17 1.88510 -0.00214 -0.01849 0.00749 -0.00752 1.87758 A18 1.86797 -0.00089 -0.00627 -0.00012 -0.00681 1.86116 A19 2.01981 0.01053 0.05861 0.04272 0.08062 2.10043 A20 1.96066 0.00000 0.03614 0.02366 0.02328 1.98394 A21 1.96196 0.00652 0.03727 0.11618 0.12408 2.08604 A22 2.02111 0.01043 0.05815 0.04248 0.07995 2.10106 A23 1.96178 0.00656 0.03735 0.11601 0.12409 2.08586 A24 1.96034 0.00001 0.03618 0.02355 0.02337 1.98371 A25 1.95378 -0.00067 0.00850 -0.00510 -0.00049 1.95329 A26 1.90842 0.00046 -0.00087 -0.00479 -0.00602 1.90240 A27 1.92152 0.00046 0.00692 -0.00738 0.00169 1.92321 A28 1.88525 -0.00212 -0.01843 0.00754 -0.00743 1.87782 A29 1.92468 0.00268 0.00924 0.01014 0.01810 1.94277 A30 1.86775 -0.00089 -0.00627 -0.00003 -0.00673 1.86102 D1 -0.98103 -0.00243 -0.01335 -0.05044 -0.05722 -1.03825 D2 1.13441 -0.00185 -0.01120 -0.04023 -0.04809 1.08632 D3 -3.09719 -0.00162 -0.01174 -0.04296 -0.05061 3.13539 D4 1.13448 -0.00183 -0.01104 -0.04031 -0.04802 1.08646 D5 -3.03327 -0.00126 -0.00889 -0.03011 -0.03890 -3.07216 D6 -0.98168 -0.00103 -0.00943 -0.03284 -0.04141 -1.02309 D7 -3.09695 -0.00161 -0.01168 -0.04292 -0.05053 3.13571 D8 -0.98151 -0.00103 -0.00954 -0.03272 -0.04141 -1.02291 D9 1.07008 -0.00081 -0.01007 -0.03545 -0.04392 1.02616 D10 0.92703 -0.00410 -0.02585 -0.01889 -0.04121 0.88582 D11 -1.16143 -0.00134 -0.00764 -0.02190 -0.02770 -1.18912 D12 3.07448 -0.00080 -0.00356 -0.01472 -0.01698 3.05750 D13 -1.18219 -0.00325 -0.02345 -0.02703 -0.04723 -1.22942 D14 3.01254 -0.00048 -0.00524 -0.03005 -0.03371 2.97883 D15 0.96526 0.00006 -0.00116 -0.02287 -0.02299 0.94227 D16 3.05012 -0.00318 -0.02213 -0.02087 -0.04047 3.00965 D17 0.96166 -0.00041 -0.00393 -0.02389 -0.02695 0.93471 D18 -1.08562 0.00013 0.00016 -0.01670 -0.01623 -1.10185 D19 0.92964 -0.00416 -0.02618 -0.01921 -0.04183 0.88782 D20 3.07710 -0.00084 -0.00381 -0.01500 -0.01748 3.05962 D21 -1.15831 -0.00139 -0.00800 -0.02219 -0.02832 -1.18663 D22 -1.17955 -0.00327 -0.02357 -0.02732 -0.04762 -1.22717 D23 0.96791 0.00005 -0.00121 -0.02311 -0.02328 0.94464 D24 3.01569 -0.00050 -0.00539 -0.03031 -0.03412 2.98157 D25 3.05303 -0.00321 -0.02231 -0.02128 -0.04105 3.01198 D26 -1.08270 0.00012 0.00006 -0.01708 -0.01670 -1.09940 D27 0.96508 -0.00044 -0.00413 -0.02427 -0.02754 0.93753 D28 -0.85394 0.01192 0.08289 0.13044 0.21466 -0.63928 D29 -3.13963 -0.00779 -0.04353 -0.10489 -0.14643 2.99713 D30 -2.99950 0.00988 0.06198 0.13602 0.19944 -2.80007 D31 0.99800 -0.00984 -0.06443 -0.09931 -0.16165 0.83634 D32 1.24779 0.01071 0.07501 0.12632 0.20213 1.44992 D33 -1.03789 -0.00901 -0.05140 -0.10901 -0.15897 -1.19686 D34 0.81343 -0.01581 -0.11340 -0.16793 -0.29509 0.51834 D35 3.09910 0.00082 0.01247 0.02352 0.03788 3.13698 D36 3.09850 0.00082 0.01245 0.02364 0.03807 3.13656 D37 -0.89902 0.01746 0.13833 0.21509 0.37103 -0.52798 D38 -0.85220 0.01196 0.08309 0.13031 0.21468 -0.63752 D39 1.24980 0.01072 0.07515 0.12620 0.20210 1.45190 D40 -2.99786 0.00991 0.06212 0.13608 0.19960 -2.79827 D41 -3.13856 -0.00776 -0.04334 -0.10476 -0.14614 2.99849 D42 -1.03656 -0.00899 -0.05128 -0.10888 -0.15871 -1.19527 D43 0.99897 -0.00981 -0.06432 -0.09899 -0.16122 0.83775 Item Value Threshold Converged? Maximum Force 0.038206 0.000450 NO RMS Force 0.006654 0.000300 NO Maximum Displacement 0.181362 0.001800 NO RMS Displacement 0.043628 0.001200 NO Predicted change in Energy=-3.448299D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.657877 -1.678053 -0.257126 2 6 0 -2.121758 -1.696695 -0.222497 3 6 0 -1.582957 -0.260520 -0.264314 4 6 0 -2.237245 0.616825 0.776631 5 6 0 -3.539080 0.461156 1.075337 6 6 0 -4.195758 -0.892848 0.946519 7 1 0 -0.481208 -0.262168 -0.154756 8 1 0 -1.776020 -2.215542 0.691463 9 1 0 -1.717761 -2.264454 -1.080301 10 1 0 -4.003864 -1.223338 -1.204495 11 1 0 -4.062275 -2.706294 -0.233683 12 1 0 -1.775087 1.609111 0.870843 13 1 0 -4.000024 1.103964 1.837943 14 1 0 -3.977829 -1.461887 1.876623 15 1 0 -5.297299 -0.801353 0.881799 16 1 0 -1.803083 0.180029 -1.261219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536623 0.000000 3 C 2.512916 1.534488 0.000000 4 C 2.890210 2.522691 1.510428 0.000000 5 C 2.523051 2.889550 2.478285 1.344705 0.000000 6 C 1.534479 2.512816 2.948335 2.478658 1.510346 7 H 3.479431 2.180335 1.107184 2.173424 3.374449 8 H 2.174880 1.106373 2.184695 2.870938 3.228072 9 H 2.187587 1.105166 2.167892 3.466962 3.923382 10 H 1.106337 2.175020 2.769792 3.229861 2.872486 11 H 1.105154 2.187469 3.482781 3.923593 3.466987 12 H 3.952551 3.499132 2.195681 1.098680 2.114543 13 H 3.499429 3.951834 3.481884 2.114492 1.098745 14 H 2.168405 2.811839 3.429621 2.925860 2.129003 15 H 2.180242 3.479248 3.924590 3.374347 2.173182 16 H 2.810860 2.168546 1.111917 2.128878 2.924416 6 7 8 9 10 6 C 0.000000 7 H 3.925359 0.000000 8 H 2.769423 2.491645 0.000000 9 H 3.482782 2.528803 1.773397 0.000000 10 H 2.184699 3.799330 3.089080 2.515078 0.000000 11 H 2.167782 4.336360 2.514696 2.531548 1.773428 12 H 3.482122 2.495528 3.828857 4.337597 4.158995 13 H 2.195497 4.268399 4.156889 5.007106 3.830507 14 H 1.111932 4.218078 2.611620 3.807285 3.090448 15 H 1.107228 4.955794 3.799416 4.336311 2.490716 16 H 3.427836 1.779650 3.090706 2.452653 2.610765 11 12 13 14 15 11 H 0.000000 12 H 5.007387 0.000000 13 H 4.337461 2.478064 0.000000 14 H 2.451340 3.910843 2.566239 0.000000 15 H 2.529502 4.268072 2.495470 1.779601 0.000000 16 H 3.806657 2.566856 3.909605 4.155894 4.214876 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 0.708835 -1.196949 0.306380 2 6 0 -0.700093 -1.201598 -0.306898 3 6 0 -1.467417 0.048822 0.142898 4 6 0 -0.671456 1.311464 -0.088565 5 6 0 0.661585 1.316199 0.088105 6 6 0 1.467102 0.059480 -0.141998 7 1 0 -2.451953 0.095271 -0.361471 8 1 0 -0.625999 -1.236757 -1.410227 9 1 0 -1.258197 -2.104304 0.001377 10 1 0 0.635252 -1.234100 1.409641 11 1 0 1.273330 -2.095166 -0.003323 12 1 0 -1.244151 2.232417 0.087394 13 1 0 1.227657 2.241221 -0.088350 14 1 0 1.673879 -0.012249 -1.232177 15 1 0 2.450400 0.113422 0.364133 16 1 0 -1.671551 -0.024259 1.233470 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6658503 4.6202009 2.5634442 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 146.5820058324 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: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\cyclohexene opt pm6 try 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 -0.000047 0.005758 0.007877 Ang= -1.12 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) = 0.644881354214E-02 A.U. after 12 cycles NFock= 11 Conv=0.70D-08 -V/T= 1.0003 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 0.000548541 -0.002501056 0.000397251 2 6 -0.000512778 -0.001127326 -0.002299273 3 6 0.003823215 -0.001355758 0.009646260 4 6 -0.015740794 0.020370669 -0.038709837 5 6 0.015707978 -0.020165173 0.038796467 6 6 -0.003854744 0.007125327 -0.006585458 7 1 -0.001125940 0.000297922 0.000577785 8 1 0.000737348 0.000706831 -0.000292791 9 1 -0.000769594 -0.001193769 0.000400695 10 1 -0.000724584 0.000166457 0.000737545 11 1 0.000755022 -0.000360798 -0.001224757 12 1 0.004412536 -0.007514529 0.009395196 13 1 -0.004400807 0.003441513 -0.011520468 14 1 -0.001599484 0.000658747 0.000558076 15 1 0.001127312 0.000636702 -0.000078689 16 1 0.001616774 0.000814242 0.000201996 ------------------------------------------------------------------- Cartesian Forces: Max 0.038796467 RMS 0.010100026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010351378 RMS 0.002550086 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= -3.02D-02 DEPred=-3.45D-02 R= 8.76D-01 TightC=F SS= 1.41D+00 RLast= 8.50D-01 DXNew= 8.4853D-01 2.5503D+00 Trust test= 8.76D-01 RLast= 8.50D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00683 0.00703 0.00836 0.00905 0.01903 Eigenvalues --- 0.03094 0.03236 0.04286 0.04514 0.05052 Eigenvalues --- 0.05429 0.05989 0.06179 0.07268 0.07987 Eigenvalues --- 0.07989 0.09028 0.09335 0.09350 0.10958 Eigenvalues --- 0.12120 0.13059 0.14590 0.17354 0.17415 Eigenvalues --- 0.22095 0.28870 0.29334 0.29790 0.30331 Eigenvalues --- 0.30836 0.30869 0.31382 0.31385 0.31392 Eigenvalues --- 0.31416 0.31464 0.31467 0.31469 0.31474 Eigenvalues --- 0.31697 0.33072 RFO step: Lambda=-6.56470158D-03 EMin= 6.82682782D-03 Quartic linear search produced a step of 0.93007. Iteration 1 RMS(Cart)= 0.04429640 RMS(Int)= 0.03381507 Iteration 2 RMS(Cart)= 0.01491796 RMS(Int)= 0.01387396 Iteration 3 RMS(Cart)= 0.00092653 RMS(Int)= 0.01385566 Iteration 4 RMS(Cart)= 0.00000967 RMS(Int)= 0.01385566 Iteration 5 RMS(Cart)= 0.00000022 RMS(Int)= 0.01385566 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90380 0.00103 0.01215 -0.01293 -0.00344 2.90036 R2 2.89974 0.00283 0.00649 0.00236 0.00303 2.90277 R3 2.09067 -0.00034 -0.01581 0.01410 -0.00171 2.08896 R4 2.08844 0.00003 -0.01621 0.01670 0.00049 2.08893 R5 2.89976 0.00278 0.00654 0.00219 0.00292 2.90268 R6 2.09074 -0.00034 -0.01576 0.01401 -0.00175 2.08900 R7 2.08846 0.00002 -0.01627 0.01669 0.00042 2.08888 R8 2.85430 -0.00403 0.00378 -0.02217 -0.01417 2.84012 R9 2.09227 -0.00106 -0.01289 0.00726 -0.00563 2.08664 R10 2.10122 -0.00018 -0.00554 0.00655 0.00101 2.10223 R11 2.54112 -0.00283 -0.08913 0.11466 0.03235 2.57348 R12 2.07620 -0.00413 -0.01085 -0.00842 -0.01927 2.05694 R13 2.85414 -0.00401 0.00404 -0.02231 -0.01407 2.84007 R14 2.07633 -0.00414 -0.01088 -0.00848 -0.01936 2.05697 R15 2.10125 -0.00018 -0.00564 0.00660 0.00097 2.10221 R16 2.09236 -0.00106 -0.01299 0.00734 -0.00565 2.08671 A1 1.91659 -0.00090 -0.00302 0.01299 0.00256 1.91915 A2 1.91443 0.00018 0.00231 -0.00446 0.00277 1.91721 A3 1.93268 0.00028 0.00531 -0.01028 -0.00559 1.92709 A4 1.93024 0.00007 0.00726 -0.01703 -0.01118 1.91906 A5 1.90836 0.00074 -0.00614 0.01673 0.01646 1.92482 A6 1.86099 -0.00034 -0.00564 0.00146 -0.00535 1.85564 A7 1.91670 -0.00092 -0.00341 0.01320 0.00229 1.91899 A8 1.91421 0.00018 0.00226 -0.00422 0.00303 1.91724 A9 1.93283 0.00029 0.00543 -0.01046 -0.00564 1.92718 A10 1.93018 0.00007 0.00742 -0.01718 -0.01113 1.91905 A11 1.90849 0.00074 -0.00595 0.01647 0.01642 1.92491 A12 1.86088 -0.00034 -0.00568 0.00158 -0.00528 1.85560 A13 1.95278 0.00022 -0.00024 0.00843 0.00689 1.95967 A14 1.92337 0.00071 0.00159 -0.00206 0.00240 1.92577 A15 1.90259 0.00026 -0.00564 0.01615 0.00817 1.91076 A16 1.94306 0.00001 0.01678 -0.02803 -0.01354 1.92952 A17 1.87758 -0.00087 -0.00700 0.00642 0.00233 1.87991 A18 1.86116 -0.00040 -0.00633 -0.00009 -0.00659 1.85457 A19 2.10043 0.00248 0.07498 -0.00125 0.03665 2.13708 A20 1.98394 -0.00024 0.02165 0.04381 0.00865 1.99259 A21 2.08604 0.00205 0.11540 0.00400 0.06492 2.15095 A22 2.10106 0.00244 0.07436 -0.00118 0.03620 2.13726 A23 2.08586 0.00207 0.11541 0.00387 0.06495 2.15082 A24 1.98371 -0.00023 0.02173 0.04376 0.00884 1.99255 A25 1.95329 0.00020 -0.00046 0.00841 0.00664 1.95993 A26 1.90240 0.00027 -0.00560 0.01629 0.00839 1.91080 A27 1.92321 0.00073 0.00157 -0.00195 0.00246 1.92567 A28 1.87782 -0.00088 -0.00691 0.00610 0.00208 1.87990 A29 1.94277 0.00001 0.01683 -0.02798 -0.01340 1.92938 A30 1.86102 -0.00040 -0.00626 -0.00006 -0.00649 1.85453 D1 -1.03825 -0.00004 -0.05322 0.00154 -0.04532 -1.08357 D2 1.08632 -0.00042 -0.04473 -0.01404 -0.05573 1.03059 D3 3.13539 -0.00055 -0.04707 -0.02095 -0.06372 3.07167 D4 1.08646 -0.00041 -0.04466 -0.01415 -0.05578 1.03068 D5 -3.07216 -0.00079 -0.03618 -0.02972 -0.06618 -3.13835 D6 -1.02309 -0.00092 -0.03851 -0.03663 -0.07417 -1.09726 D7 3.13571 -0.00055 -0.04699 -0.02125 -0.06397 3.07174 D8 -1.02291 -0.00093 -0.03851 -0.03683 -0.07438 -1.09729 D9 1.02616 -0.00106 -0.04085 -0.04373 -0.08237 0.94380 D10 0.88582 -0.00137 -0.03833 -0.01384 -0.04843 0.83739 D11 -1.18912 -0.00059 -0.02576 -0.03717 -0.06073 -1.24985 D12 3.05750 -0.00068 -0.01579 -0.04551 -0.05921 2.99829 D13 -1.22942 -0.00105 -0.04393 -0.00575 -0.04633 -1.27575 D14 2.97883 -0.00026 -0.03136 -0.02908 -0.05863 2.92019 D15 0.94227 -0.00035 -0.02138 -0.03742 -0.05712 0.88515 D16 3.00965 -0.00113 -0.03764 -0.00761 -0.04303 2.96662 D17 0.93471 -0.00034 -0.02507 -0.03094 -0.05533 0.87937 D18 -1.10185 -0.00043 -0.01510 -0.03928 -0.05382 -1.15567 D19 0.88782 -0.00139 -0.03890 -0.01388 -0.04896 0.83885 D20 3.05962 -0.00069 -0.01626 -0.04567 -0.05979 2.99983 D21 -1.18663 -0.00061 -0.02634 -0.03750 -0.06159 -1.24822 D22 -1.22717 -0.00106 -0.04429 -0.00614 -0.04705 -1.27422 D23 0.94464 -0.00036 -0.02165 -0.03793 -0.05787 0.88676 D24 2.98157 -0.00028 -0.03173 -0.02976 -0.05967 2.92190 D25 3.01198 -0.00114 -0.03818 -0.00790 -0.04383 2.96815 D26 -1.09940 -0.00044 -0.01553 -0.03969 -0.05466 -1.15406 D27 0.93753 -0.00036 -0.02562 -0.03151 -0.05646 0.88108 D28 -0.63928 0.00593 0.19965 0.05348 0.25081 -0.38846 D29 2.99713 -0.00331 -0.13619 -0.04289 -0.16934 2.82779 D30 -2.80007 0.00483 0.18549 0.07082 0.25271 -2.54735 D31 0.83634 -0.00441 -0.15035 -0.02556 -0.16745 0.66890 D32 1.44992 0.00583 0.18799 0.08248 0.26660 1.71652 D33 -1.19686 -0.00341 -0.14785 -0.01389 -0.15356 -1.35042 D34 0.51834 -0.00794 -0.27445 -0.06749 -0.35688 0.16146 D35 3.13698 0.00120 0.03523 0.04522 0.08463 -3.06158 D36 3.13656 0.00121 0.03540 0.04535 0.08504 -3.06158 D37 -0.52798 0.01035 0.34508 0.15806 0.52654 -0.00144 D38 -0.63752 0.00594 0.19967 0.05329 0.25058 -0.38694 D39 1.45190 0.00583 0.18797 0.08228 0.26634 1.71823 D40 -2.79827 0.00484 0.18564 0.07049 0.25249 -2.54577 D41 2.99849 -0.00330 -0.13592 -0.04295 -0.16918 2.82931 D42 -1.19527 -0.00340 -0.14761 -0.01396 -0.15343 -1.34870 D43 0.83775 -0.00440 -0.14994 -0.02576 -0.16727 0.67048 Item Value Threshold Converged? Maximum Force 0.010351 0.000450 NO RMS Force 0.002550 0.000300 NO Maximum Displacement 0.198079 0.001800 NO RMS Displacement 0.049508 0.001200 NO Predicted change in Energy=-1.145479D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.657003 -1.670381 -0.249164 2 6 0 -2.122539 -1.685923 -0.220799 3 6 0 -1.582370 -0.250039 -0.297258 4 6 0 -2.270353 0.669946 0.671812 5 6 0 -3.506393 0.405396 1.178557 6 6 0 -4.196419 -0.913989 0.974128 7 1 0 -0.490683 -0.241353 -0.131693 8 1 0 -1.769172 -2.173036 0.706492 9 1 0 -1.727418 -2.289213 -1.058535 10 1 0 -4.010333 -1.186262 -1.178014 11 1 0 -4.052790 -2.702363 -0.266797 12 1 0 -1.728416 1.592489 0.871850 13 1 0 -4.046896 1.095678 1.823694 14 1 0 -4.035156 -1.525599 1.889254 15 1 0 -5.287828 -0.771003 0.886249 16 1 0 -1.745357 0.153586 -1.321011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534804 0.000000 3 C 2.514714 1.536032 0.000000 4 C 2.871955 2.523633 1.502927 0.000000 5 C 2.523871 2.871736 2.511870 1.361827 0.000000 6 C 1.536080 2.514897 2.981695 2.511967 1.502899 7 H 3.475846 2.181211 1.104204 2.154834 3.351051 8 H 2.174821 1.105449 2.177229 2.887028 3.144693 9 H 2.182048 1.105387 2.181470 3.470663 3.928136 10 H 1.105430 2.174784 2.747226 3.145616 2.888038 11 H 1.105416 2.182002 3.481063 3.928172 3.470701 12 H 3.952523 3.478103 2.187019 1.088483 2.159736 13 H 3.478482 3.952266 3.518988 2.159672 1.088501 14 H 2.176417 2.852390 3.524776 3.068731 2.124482 15 H 2.181200 3.475872 3.924604 3.350742 2.154733 16 H 2.851333 2.176356 1.112451 2.124521 3.067979 6 7 8 9 10 6 C 0.000000 7 H 3.925272 0.000000 8 H 2.747428 2.463430 0.000000 9 H 3.481225 2.565596 1.769339 0.000000 10 H 2.177264 3.791514 3.089966 2.538203 0.000000 11 H 2.181468 4.331678 2.538187 2.490964 1.769373 12 H 3.519081 2.429415 3.769374 4.335204 4.138906 13 H 2.186980 4.272919 4.137712 5.014450 3.770788 14 H 1.112442 4.277476 2.636813 3.820762 3.086082 15 H 1.104238 4.932478 3.791959 4.331705 2.462847 16 H 3.523504 1.773319 3.086180 2.456925 2.635480 11 12 13 14 15 11 H 0.000000 12 H 5.014477 0.000000 13 H 4.335354 2.555029 0.000000 14 H 2.456346 4.009817 2.622123 0.000000 15 H 2.566122 4.272671 2.429654 1.773308 0.000000 16 H 3.819955 2.622855 4.009212 4.285865 4.275039 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 0.695568 -1.189553 0.324154 2 6 0 -0.695376 -1.189456 -0.324614 3 6 0 -1.485223 0.047338 0.129121 4 6 0 -0.681017 1.311587 0.011995 5 6 0 0.680593 1.311749 -0.012283 6 6 0 1.485328 0.047780 -0.128427 7 1 0 -2.426494 0.132345 -0.441888 8 1 0 -0.596038 -1.190625 -1.425589 9 1 0 -1.243816 -2.112357 -0.061274 10 1 0 0.596197 -1.191759 1.425107 11 1 0 1.244197 -2.112123 0.059931 12 1 0 -1.277684 2.221897 0.022939 13 1 0 1.276916 2.222297 -0.023923 14 1 0 1.779345 -0.069411 -1.194892 15 1 0 2.425793 0.133176 0.443914 16 1 0 -1.777657 -0.070115 1.196001 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7051233 4.5387375 2.5505180 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 146.4217015926 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: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\cyclohexene opt pm6 try 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.000002 0.006157 0.001756 Ang= -0.73 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) = -0.459536422312E-02 A.U. after 12 cycles NFock= 11 Conv=0.83D-08 -V/T= 0.9998 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 -0.000186064 -0.001848119 0.001124166 2 6 0.000176739 -0.000145504 -0.002136294 3 6 -0.001485807 0.000467622 0.002126330 4 6 -0.027957091 -0.003893933 0.006316624 5 6 0.027965212 0.002971703 -0.006813642 6 6 0.001481114 0.001994132 -0.000842982 7 1 0.000996600 -0.000418324 0.000319808 8 1 0.000421085 -0.000114031 0.000392889 9 1 -0.000057146 0.000312440 0.000204891 10 1 -0.000425336 0.000260924 -0.000320767 11 1 0.000055265 0.000359060 0.000136336 12 1 -0.003523657 -0.000654253 0.001506009 13 1 0.003519338 0.000856132 -0.001397909 14 1 -0.000991950 -0.000020549 -0.000171365 15 1 -0.000988807 0.000021025 -0.000525177 16 1 0.001000504 -0.000148325 0.000081083 ------------------------------------------------------------------- Cartesian Forces: Max 0.027965212 RMS 0.006008454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031296697 RMS 0.003539589 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 3 4 DE= -1.10D-02 DEPred=-1.15D-02 R= 9.64D-01 TightC=F SS= 1.41D+00 RLast= 1.04D+00 DXNew= 1.4270D+00 3.1202D+00 Trust test= 9.64D-01 RLast= 1.04D+00 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00571 0.00577 0.00672 0.00843 0.01722 Eigenvalues --- 0.03047 0.03158 0.04220 0.04441 0.05051 Eigenvalues --- 0.05406 0.05898 0.06150 0.07340 0.08020 Eigenvalues --- 0.08027 0.09263 0.09440 0.09444 0.11692 Eigenvalues --- 0.12159 0.14005 0.15961 0.18138 0.18387 Eigenvalues --- 0.21973 0.28528 0.29238 0.29727 0.30554 Eigenvalues --- 0.30836 0.30864 0.31385 0.31388 0.31399 Eigenvalues --- 0.31415 0.31464 0.31467 0.31469 0.31474 Eigenvalues --- 0.31765 0.36531 RFO step: Lambda=-4.01999850D-03 EMin= 5.71233057D-03 Quartic linear search produced a step of 0.03254. Iteration 1 RMS(Cart)= 0.02214293 RMS(Int)= 0.00079506 Iteration 2 RMS(Cart)= 0.00083691 RMS(Int)= 0.00039394 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00039394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90036 -0.00058 -0.00011 0.00066 0.00062 2.90098 R2 2.90277 -0.00050 0.00010 0.00039 0.00036 2.90313 R3 2.08896 0.00052 -0.00006 -0.00148 -0.00154 2.08743 R4 2.08893 -0.00036 0.00002 -0.00375 -0.00374 2.08520 R5 2.90268 -0.00048 0.00009 0.00049 0.00045 2.90313 R6 2.08900 0.00051 -0.00006 -0.00149 -0.00155 2.08745 R7 2.08888 -0.00035 0.00001 -0.00375 -0.00373 2.08514 R8 2.84012 0.00012 -0.00046 -0.00276 -0.00316 2.83696 R9 2.08664 0.00103 -0.00018 -0.00015 -0.00033 2.08631 R10 2.10223 -0.00028 0.00003 -0.00089 -0.00085 2.10137 R11 2.57348 -0.03130 0.00105 -0.09705 -0.09591 2.47757 R12 2.05694 -0.00203 -0.00063 -0.01076 -0.01139 2.04554 R13 2.84007 0.00013 -0.00046 -0.00263 -0.00303 2.83704 R14 2.05697 -0.00203 -0.00063 -0.01080 -0.01143 2.04554 R15 2.10221 -0.00027 0.00003 -0.00091 -0.00088 2.10133 R16 2.08671 0.00102 -0.00018 -0.00020 -0.00038 2.08632 A1 1.91915 -0.00286 0.00008 -0.00274 -0.00276 1.91640 A2 1.91721 0.00083 0.00009 -0.00105 -0.00080 1.91640 A3 1.92709 0.00112 -0.00018 0.00510 0.00476 1.93186 A4 1.91906 0.00019 -0.00036 -0.00656 -0.00720 1.91186 A5 1.92482 0.00128 0.00054 0.00566 0.00651 1.93133 A6 1.85564 -0.00045 -0.00017 -0.00037 -0.00054 1.85510 A7 1.91899 -0.00285 0.00007 -0.00279 -0.00282 1.91617 A8 1.91724 0.00082 0.00010 -0.00107 -0.00081 1.91643 A9 1.92718 0.00112 -0.00018 0.00506 0.00472 1.93191 A10 1.91905 0.00019 -0.00036 -0.00650 -0.00714 1.91192 A11 1.92491 0.00128 0.00053 0.00568 0.00654 1.93145 A12 1.85560 -0.00045 -0.00017 -0.00035 -0.00052 1.85508 A13 1.95967 -0.00082 0.00022 0.00153 0.00107 1.96074 A14 1.92577 0.00008 0.00008 -0.00330 -0.00300 1.92277 A15 1.91076 0.00016 0.00027 0.00079 0.00121 1.91197 A16 1.92952 0.00049 -0.00044 0.00062 0.00024 1.92976 A17 1.87991 0.00041 0.00008 0.00452 0.00495 1.88486 A18 1.85457 -0.00029 -0.00021 -0.00428 -0.00458 1.84999 A19 2.13708 0.00350 0.00119 0.01706 0.01669 2.15377 A20 1.99259 0.00169 0.00028 -0.00344 -0.00435 1.98824 A21 2.15095 -0.00512 0.00211 -0.01092 -0.01000 2.14096 A22 2.13726 0.00349 0.00118 0.01687 0.01648 2.15374 A23 2.15082 -0.00511 0.00211 -0.01081 -0.00989 2.14093 A24 1.99255 0.00169 0.00029 -0.00335 -0.00425 1.98830 A25 1.95993 -0.00082 0.00022 0.00146 0.00100 1.96092 A26 1.91080 0.00015 0.00027 0.00079 0.00121 1.91201 A27 1.92567 0.00008 0.00008 -0.00333 -0.00303 1.92263 A28 1.87990 0.00042 0.00007 0.00451 0.00493 1.88483 A29 1.92938 0.00049 -0.00044 0.00067 0.00030 1.92968 A30 1.85453 -0.00028 -0.00021 -0.00422 -0.00452 1.85000 D1 -1.08357 0.00141 -0.00147 0.01828 0.01736 -1.06621 D2 1.03059 0.00035 -0.00181 0.00773 0.00621 1.03680 D3 3.07167 0.00095 -0.00207 0.00966 0.00790 3.07958 D4 1.03068 0.00035 -0.00182 0.00770 0.00618 1.03686 D5 -3.13835 -0.00071 -0.00215 -0.00285 -0.00497 3.13987 D6 -1.09726 -0.00011 -0.00241 -0.00092 -0.00328 -1.10054 D7 3.07174 0.00096 -0.00208 0.00964 0.00786 3.07961 D8 -1.09729 -0.00010 -0.00242 -0.00091 -0.00328 -1.10057 D9 0.94380 0.00050 -0.00268 0.00102 -0.00159 0.94221 D10 0.83739 -0.00055 -0.00158 -0.02832 -0.02963 0.80776 D11 -1.24985 -0.00065 -0.00198 -0.03545 -0.03729 -1.28715 D12 2.99829 -0.00044 -0.00193 -0.02886 -0.03076 2.96753 D13 -1.27575 0.00014 -0.00151 -0.02103 -0.02231 -1.29806 D14 2.92019 0.00003 -0.00191 -0.02816 -0.02997 2.89022 D15 0.88515 0.00024 -0.00186 -0.02157 -0.02344 0.86171 D16 2.96662 -0.00019 -0.00140 -0.02001 -0.02117 2.94545 D17 0.87937 -0.00029 -0.00180 -0.02715 -0.02884 0.85054 D18 -1.15567 -0.00008 -0.00175 -0.02056 -0.02231 -1.17797 D19 0.83885 -0.00055 -0.00159 -0.02868 -0.03000 0.80886 D20 2.99983 -0.00045 -0.00195 -0.02922 -0.03114 2.96870 D21 -1.24822 -0.00065 -0.00200 -0.03586 -0.03772 -1.28594 D22 -1.27422 0.00014 -0.00153 -0.02138 -0.02267 -1.29689 D23 0.88676 0.00024 -0.00188 -0.02192 -0.02381 0.86295 D24 2.92190 0.00004 -0.00194 -0.02856 -0.03040 2.89150 D25 2.96815 -0.00019 -0.00143 -0.02043 -0.02162 2.94653 D26 -1.15406 -0.00009 -0.00178 -0.02098 -0.02276 -1.17682 D27 0.88108 -0.00029 -0.00184 -0.02762 -0.02935 0.85173 D28 -0.38846 0.00073 0.00816 0.05944 0.06758 -0.32088 D29 2.82779 0.00000 -0.00551 0.02069 0.01513 2.84291 D30 -2.54735 0.00086 0.00822 0.06216 0.07053 -2.47682 D31 0.66890 0.00012 -0.00545 0.02342 0.01808 0.68697 D32 1.71652 0.00070 0.00868 0.06437 0.07306 1.78958 D33 -1.35042 -0.00003 -0.00500 0.02562 0.02061 -1.32981 D34 0.16146 -0.00171 -0.01161 -0.07985 -0.09175 0.06971 D35 -3.06158 -0.00058 0.00275 -0.03691 -0.03423 -3.09582 D36 -3.06158 -0.00058 0.00277 -0.03710 -0.03441 -3.09600 D37 -0.00144 0.00056 0.01714 0.00584 0.02311 0.02167 D38 -0.38694 0.00073 0.00815 0.05916 0.06729 -0.31965 D39 1.71823 0.00070 0.00867 0.06404 0.07272 1.79096 D40 -2.54577 0.00086 0.00822 0.06193 0.07029 -2.47548 D41 2.82931 0.00000 -0.00551 0.02023 0.01467 2.84398 D42 -1.34870 -0.00004 -0.00499 0.02511 0.02010 -1.32860 D43 0.67048 0.00012 -0.00544 0.02300 0.01767 0.68815 Item Value Threshold Converged? Maximum Force 0.031297 0.000450 NO RMS Force 0.003540 0.000300 NO Maximum Displacement 0.096995 0.001800 NO RMS Displacement 0.022434 0.001200 NO Predicted change in Energy=-2.099843D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.657253 -1.675810 -0.247334 2 6 0 -2.122310 -1.687602 -0.226351 3 6 0 -1.590173 -0.247975 -0.292911 4 6 0 -2.304945 0.669126 0.656717 5 6 0 -3.471917 0.392575 1.186442 6 6 0 -4.188547 -0.909335 0.973471 7 1 0 -0.503101 -0.234735 -0.100618 8 1 0 -1.764402 -2.171424 0.699944 9 1 0 -1.725595 -2.288415 -1.062508 10 1 0 -4.015127 -1.190405 -1.172801 11 1 0 -4.054787 -2.705015 -0.264014 12 1 0 -1.779744 1.595431 0.851227 13 1 0 -3.995806 1.080569 1.837525 14 1 0 -4.055915 -1.528015 1.887875 15 1 0 -5.275318 -0.742056 0.874278 16 1 0 -1.724187 0.151017 -1.322177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535132 0.000000 3 C 2.512690 1.536271 0.000000 4 C 2.853905 2.523358 1.501255 0.000000 5 C 2.523545 2.853868 2.477852 1.311073 0.000000 6 C 1.536269 2.512889 2.965243 2.477868 1.501295 7 H 3.470864 2.179098 1.104028 2.153407 3.296044 8 H 2.173903 1.104629 2.171584 2.891848 3.118715 9 H 2.184283 1.103411 2.184952 3.469644 3.910898 10 H 1.104618 2.173875 2.746413 3.119249 2.892565 11 H 1.103438 2.184265 3.480259 3.910822 3.469673 12 H 3.928472 3.472295 2.177874 1.082456 2.103017 13 H 3.472590 3.928403 3.477191 2.102999 1.082453 14 H 2.177129 2.869538 3.531885 3.067421 2.126435 15 H 2.179001 3.470865 3.897017 3.295738 2.153390 16 H 2.868680 2.177121 1.111999 2.126438 3.066934 6 7 8 9 10 6 C 0.000000 7 H 3.897597 0.000000 8 H 2.746664 2.445924 0.000000 9 H 3.480402 2.576301 1.766757 0.000000 10 H 2.171534 3.794365 3.087934 2.541603 0.000000 11 H 2.184886 4.329371 2.541613 2.497254 1.766780 12 H 3.477230 2.425971 3.769923 4.330077 4.105424 13 H 2.177948 4.205402 4.104719 4.991402 3.770909 14 H 1.111975 4.271904 2.660111 3.835799 3.079510 15 H 1.104035 4.897127 3.794736 4.329307 2.445328 16 H 3.530923 1.769763 3.079663 2.453213 2.658972 11 12 13 14 15 11 H 0.000000 12 H 4.991335 0.000000 13 H 4.330196 2.479677 0.000000 14 H 2.452745 4.001438 2.609762 0.000000 15 H 2.576551 4.205165 2.426305 1.769760 0.000000 16 H 3.835143 2.610193 4.001005 4.308194 4.269956 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 0.695563 -1.191989 0.323852 2 6 0 -0.696071 -1.191610 -0.324210 3 6 0 -1.477513 0.053332 0.122550 4 6 0 -0.654414 1.305750 0.034664 5 6 0 0.654811 1.305589 -0.034932 6 6 0 1.477628 0.052881 -0.122012 7 1 0 -2.402990 0.155021 -0.470771 8 1 0 -0.596585 -1.190391 -1.424349 9 1 0 -1.247386 -2.111414 -0.064347 10 1 0 0.596048 -1.191422 1.423978 11 1 0 1.246598 -2.111829 0.063410 12 1 0 -1.238289 2.216992 0.055610 13 1 0 1.238861 2.216705 -0.056300 14 1 0 1.803931 -0.071051 -1.177784 15 1 0 2.402457 0.154303 0.472378 16 1 0 -1.802664 -0.070640 1.178698 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7191934 4.6072177 2.5749119 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 146.8437927278 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: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\cyclohexene opt pm6 try 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000015 0.000785 0.000146 Ang= 0.09 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) = -0.494921808226E-02 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9998 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 0.000461198 -0.000651451 0.000742729 2 6 -0.000471123 0.000253977 -0.000938343 3 6 0.000958541 -0.001079773 -0.003021333 4 6 0.030911974 0.006194744 -0.014726443 5 6 -0.030919359 -0.008563528 0.013469643 6 6 -0.000949252 -0.003070114 0.000846132 7 1 0.001270580 -0.000240663 0.000578033 8 1 0.000414523 -0.000870339 0.000862492 9 1 0.000042788 0.000293778 -0.000528292 10 1 -0.000415466 0.000212700 -0.001214023 11 1 -0.000040410 -0.000258513 0.000537502 12 1 0.001371673 0.004489566 0.000838496 13 1 -0.001368285 0.003238241 0.003218636 14 1 -0.000688787 -0.000141327 -0.000082964 15 1 -0.001272156 0.000342479 -0.000520378 16 1 0.000693559 -0.000149778 -0.000061887 ------------------------------------------------------------------- Cartesian Forces: Max 0.030919359 RMS 0.007217956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036412754 RMS 0.004108145 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -3.54D-04 DEPred=-2.10D-03 R= 1.69D-01 Trust test= 1.69D-01 RLast= 2.61D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00537 0.00565 0.00659 0.00832 0.01734 Eigenvalues --- 0.03036 0.03145 0.04201 0.04403 0.05071 Eigenvalues --- 0.05416 0.05884 0.06153 0.07334 0.07996 Eigenvalues --- 0.08006 0.09328 0.09442 0.09460 0.11717 Eigenvalues --- 0.12157 0.14585 0.15997 0.18456 0.18687 Eigenvalues --- 0.21973 0.29167 0.29303 0.29827 0.30708 Eigenvalues --- 0.30838 0.31005 0.31385 0.31389 0.31395 Eigenvalues --- 0.31429 0.31454 0.31467 0.31469 0.31471 Eigenvalues --- 0.31808 0.72228 RFO step: Lambda=-1.13482688D-03 EMin= 5.37186341D-03 Quartic linear search produced a step of -0.44311. Iteration 1 RMS(Cart)= 0.02387308 RMS(Int)= 0.00046524 Iteration 2 RMS(Cart)= 0.00054085 RMS(Int)= 0.00015086 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00015086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90098 0.00294 -0.00027 0.00280 0.00250 2.90348 R2 2.90313 0.00236 -0.00016 0.00187 0.00187 2.90500 R3 2.08743 0.00125 0.00068 0.00394 0.00463 2.09205 R4 2.08520 0.00025 0.00166 0.00049 0.00215 2.08735 R5 2.90313 0.00236 -0.00020 0.00195 0.00192 2.90505 R6 2.08745 0.00124 0.00069 0.00392 0.00461 2.09205 R7 2.08514 0.00026 0.00165 0.00053 0.00219 2.08733 R8 2.83696 0.00242 0.00140 0.00420 0.00552 2.84248 R9 2.08631 0.00135 0.00015 0.00491 0.00506 2.09137 R10 2.10137 -0.00008 0.00038 -0.00010 0.00028 2.10165 R11 2.47757 0.03641 0.04250 0.00838 0.05072 2.52829 R12 2.04554 0.00466 0.00505 0.00402 0.00907 2.05461 R13 2.83704 0.00240 0.00134 0.00415 0.00542 2.84245 R14 2.04554 0.00466 0.00506 0.00401 0.00907 2.05461 R15 2.10133 -0.00007 0.00039 -0.00008 0.00031 2.10164 R16 2.08632 0.00135 0.00017 0.00490 0.00507 2.09139 A1 1.91640 0.00382 0.00122 0.00803 0.00908 1.92548 A2 1.91640 -0.00154 0.00036 -0.00194 -0.00170 1.91470 A3 1.93186 -0.00075 -0.00211 -0.00022 -0.00210 1.92975 A4 1.91186 -0.00015 0.00319 -0.00319 0.00021 1.91208 A5 1.93133 -0.00219 -0.00288 -0.00257 -0.00557 1.92576 A6 1.85510 0.00066 0.00024 -0.00050 -0.00030 1.85479 A7 1.91617 0.00384 0.00125 0.00820 0.00929 1.92546 A8 1.91643 -0.00154 0.00036 -0.00201 -0.00177 1.91466 A9 1.93191 -0.00075 -0.00209 -0.00027 -0.00213 1.92978 A10 1.91192 -0.00016 0.00316 -0.00324 0.00014 1.91206 A11 1.93145 -0.00219 -0.00290 -0.00262 -0.00563 1.92582 A12 1.85508 0.00066 0.00023 -0.00049 -0.00030 1.85478 A13 1.96074 0.00012 -0.00048 0.00239 0.00189 1.96263 A14 1.92277 0.00003 0.00133 -0.00353 -0.00226 1.92051 A15 1.91197 -0.00027 -0.00053 0.00036 -0.00011 1.91186 A16 1.92976 0.00019 -0.00011 -0.00171 -0.00165 1.92811 A17 1.88486 -0.00003 -0.00219 0.00556 0.00322 1.88807 A18 1.84999 -0.00005 0.00203 -0.00318 -0.00115 1.84884 A19 2.15377 -0.00333 -0.00739 0.00507 -0.00259 2.15117 A20 1.98824 0.00248 0.00193 0.01415 0.01647 2.00471 A21 2.14096 0.00085 0.00443 -0.01854 -0.01372 2.12724 A22 2.15374 -0.00331 -0.00730 0.00507 -0.00250 2.15123 A23 2.14093 0.00085 0.00438 -0.01849 -0.01371 2.12722 A24 1.98830 0.00246 0.00188 0.01409 0.01637 2.00467 A25 1.96092 0.00013 -0.00044 0.00228 0.00182 1.96274 A26 1.91201 -0.00027 -0.00054 0.00032 -0.00015 1.91185 A27 1.92263 0.00003 0.00134 -0.00347 -0.00219 1.92044 A28 1.88483 -0.00004 -0.00219 0.00558 0.00325 1.88808 A29 1.92968 0.00018 -0.00013 -0.00168 -0.00165 1.92803 A30 1.85000 -0.00005 0.00200 -0.00314 -0.00114 1.84887 D1 -1.06621 -0.00176 -0.00769 0.00882 0.00085 -1.06536 D2 1.03680 -0.00051 -0.00275 0.00872 0.00578 1.04259 D3 3.07958 -0.00109 -0.00350 0.00675 0.00309 3.08266 D4 1.03686 -0.00051 -0.00274 0.00871 0.00579 1.04265 D5 3.13987 0.00074 0.00220 0.00861 0.01072 -3.13259 D6 -1.10054 0.00016 0.00145 0.00663 0.00802 -1.09251 D7 3.07961 -0.00109 -0.00349 0.00678 0.00314 3.08274 D8 -1.10057 0.00016 0.00145 0.00668 0.00807 -1.09249 D9 0.94221 -0.00042 0.00071 0.00470 0.00537 0.94758 D10 0.80776 -0.00043 0.01313 -0.03320 -0.02036 0.78740 D11 -1.28715 -0.00028 0.01652 -0.04193 -0.02553 -1.31268 D12 2.96753 -0.00008 0.01363 -0.03631 -0.02281 2.94472 D13 -1.29806 -0.00083 0.00988 -0.03382 -0.02412 -1.32217 D14 2.89022 -0.00068 0.01328 -0.04255 -0.02929 2.86093 D15 0.86171 -0.00048 0.01039 -0.03693 -0.02657 0.83514 D16 2.94545 -0.00025 0.00938 -0.02977 -0.02061 2.92484 D17 0.85054 -0.00010 0.01278 -0.03850 -0.02579 0.82475 D18 -1.17797 0.00011 0.00988 -0.03288 -0.02306 -1.20104 D19 0.80886 -0.00043 0.01329 -0.03393 -0.02093 0.78793 D20 2.96870 -0.00007 0.01380 -0.03705 -0.02338 2.94531 D21 -1.28594 -0.00027 0.01672 -0.04272 -0.02614 -1.31208 D22 -1.29689 -0.00083 0.01005 -0.03455 -0.02469 -1.32157 D23 0.86295 -0.00048 0.01055 -0.03767 -0.02714 0.83581 D24 2.89150 -0.00068 0.01347 -0.04335 -0.02990 2.86160 D25 2.94653 -0.00025 0.00958 -0.03046 -0.02111 2.92542 D26 -1.17682 0.00011 0.01008 -0.03358 -0.02357 -1.20038 D27 0.85173 -0.00010 0.01300 -0.03926 -0.02632 0.82541 D28 -0.32088 0.00047 -0.02995 0.08851 0.05849 -0.26239 D29 2.84291 0.00070 -0.00670 0.05487 0.04811 2.89102 D30 -2.47682 0.00020 -0.03125 0.09264 0.06129 -2.41553 D31 0.68697 0.00043 -0.00801 0.05900 0.05091 0.73789 D32 1.78958 0.00018 -0.03237 0.09419 0.06172 1.85130 D33 -1.32981 0.00041 -0.00913 0.06055 0.05134 -1.27847 D34 0.06971 0.00053 0.04066 -0.11901 -0.07833 -0.00862 D35 -3.09582 0.00027 0.01517 -0.08230 -0.06719 3.12018 D36 -3.09600 0.00028 0.01525 -0.08204 -0.06685 3.12034 D37 0.02167 0.00003 -0.01024 -0.04533 -0.05571 -0.03405 D38 -0.31965 0.00045 -0.02982 0.08768 0.05779 -0.26185 D39 1.79096 0.00017 -0.03222 0.09327 0.06095 1.85190 D40 -2.47548 0.00019 -0.03115 0.09179 0.06055 -2.41493 D41 2.84398 0.00070 -0.00650 0.05428 0.04773 2.89171 D42 -1.32860 0.00041 -0.00891 0.05986 0.05088 -1.27772 D43 0.68815 0.00043 -0.00783 0.05839 0.05048 0.73863 Item Value Threshold Converged? Maximum Force 0.036413 0.000450 NO RMS Force 0.004108 0.000300 NO Maximum Displacement 0.110243 0.001800 NO RMS Displacement 0.023889 0.001200 NO Predicted change in Energy=-1.216261D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.658047 -1.676623 -0.244144 2 6 0 -2.121692 -1.685417 -0.228935 3 6 0 -1.578902 -0.248730 -0.296421 4 6 0 -2.302853 0.683231 0.636258 5 6 0 -3.474149 0.383876 1.209379 6 6 0 -4.199662 -0.912732 0.974991 7 1 0 -0.492942 -0.243261 -0.083223 8 1 0 -1.760403 -2.174922 0.695970 9 1 0 -1.728707 -2.284229 -1.069801 10 1 0 -4.019382 -1.195439 -1.173388 11 1 0 -4.051891 -2.708523 -0.256618 12 1 0 -1.807121 1.635819 0.806385 13 1 0 -3.968688 1.066731 1.895863 14 1 0 -4.090582 -1.540992 1.886167 15 1 0 -5.285416 -0.733021 0.858083 16 1 0 -1.688689 0.142164 -1.331803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536455 0.000000 3 C 2.522786 1.537285 0.000000 4 C 2.860168 2.528214 1.504176 0.000000 5 C 2.528281 2.860045 2.501916 1.337915 0.000000 6 C 1.537259 2.522784 2.987603 2.501944 1.504161 7 H 3.478263 2.180338 1.106704 2.156807 3.309338 8 H 2.175585 1.107066 2.174396 2.909786 3.122172 9 H 2.184775 1.104567 2.182617 3.470749 3.919185 10 H 1.107065 2.175614 2.760664 3.122609 2.910170 11 H 1.104576 2.184761 3.488243 3.919229 3.470716 12 H 3.937234 3.493058 2.195402 1.087253 2.123382 13 H 3.493153 3.937064 3.499660 2.123366 1.087253 14 H 2.178006 2.893275 3.569617 3.115352 2.131466 15 H 2.180280 3.478191 3.912245 3.309177 2.156746 16 H 2.892984 2.178041 1.112146 2.131482 3.115109 6 7 8 9 10 6 C 0.000000 7 H 3.912517 0.000000 8 H 2.760609 2.438220 0.000000 9 H 3.488236 2.581861 1.769435 0.000000 10 H 2.174386 3.811939 3.091419 2.538382 0.000000 11 H 2.182559 4.332864 2.538321 2.497694 1.769449 12 H 3.499685 2.459555 3.812627 4.346608 4.102392 13 H 2.195365 4.208762 4.101777 5.004159 3.813172 14 H 1.112138 4.301816 2.692243 3.855982 3.079830 15 H 1.106718 4.908536 3.811964 4.332800 2.437939 16 H 3.569187 1.771247 3.079919 2.440826 2.691915 11 12 13 14 15 11 H 0.000000 12 H 5.004227 0.000000 13 H 4.346567 2.486603 0.000000 14 H 2.440524 4.058603 2.610588 0.000000 15 H 2.582005 4.208635 2.459647 1.771271 0.000000 16 H 3.855797 2.610916 4.058454 4.354014 4.300929 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 0.696488 -1.191198 0.324849 2 6 0 -0.695763 -1.191519 -0.325019 3 6 0 -1.489559 0.050039 0.112777 4 6 0 -0.667285 1.308139 0.052824 5 6 0 0.666445 1.308521 -0.052909 6 6 0 1.489536 0.050957 -0.112520 7 1 0 -2.401879 0.154085 -0.504994 8 1 0 -0.593122 -1.195971 -1.427307 9 1 0 -1.246682 -2.111987 -0.061776 10 1 0 0.593894 -1.196131 1.427139 11 1 0 1.247981 -2.111224 0.061225 12 1 0 -1.238784 2.231072 0.113674 13 1 0 1.237360 2.231790 -0.114155 14 1 0 1.843429 -0.082850 -1.158324 15 1 0 2.401467 0.155629 0.505744 16 1 0 -1.842837 -0.084052 1.158761 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7058946 4.5436245 2.5512372 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 146.4545752076 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: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\cyclohexene opt pm6 try 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000010 0.001741 -0.000237 Ang= 0.20 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) = -0.605240619581E-02 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 0.9997 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 0.000689917 0.000224952 0.000232253 2 6 -0.000682642 0.000331917 0.000054263 3 6 -0.002005750 0.001682402 -0.001186734 4 6 0.000283991 -0.002473214 0.000199237 5 6 -0.000274875 -0.001237866 -0.002138155 6 6 0.001988066 -0.000012447 0.002061204 7 1 -0.000202775 0.000071788 0.000635238 8 1 -0.000089098 -0.000117993 -0.000107968 9 1 -0.000273708 0.000350362 -0.000037669 10 1 0.000092792 -0.000156460 -0.000035287 11 1 0.000274451 0.000169537 0.000303971 12 1 0.000313487 0.000110209 0.000619670 13 1 -0.000317001 0.000576680 -0.000264707 14 1 -0.000547221 0.000138679 -0.000357723 15 1 0.000202890 0.000559945 -0.000297901 16 1 0.000547475 -0.000218491 0.000320310 ------------------------------------------------------------------- Cartesian Forces: Max 0.002473214 RMS 0.000832794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001909638 RMS 0.000435422 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 Update second derivatives using D2CorX and points 4 5 6 DE= -1.10D-03 DEPred=-1.22D-03 R= 9.07D-01 TightC=F SS= 1.41D+00 RLast= 2.65D-01 DXNew= 2.4000D+00 7.9564D-01 Trust test= 9.07D-01 RLast= 2.65D-01 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00533 0.00565 0.00648 0.00848 0.01658 Eigenvalues --- 0.03122 0.03186 0.04187 0.04404 0.05055 Eigenvalues --- 0.05392 0.05870 0.06110 0.07399 0.08080 Eigenvalues --- 0.08094 0.09375 0.09467 0.09494 0.11744 Eigenvalues --- 0.12203 0.14253 0.15999 0.18613 0.18881 Eigenvalues --- 0.21978 0.29161 0.29274 0.29859 0.30588 Eigenvalues --- 0.30837 0.31331 0.31385 0.31390 0.31418 Eigenvalues --- 0.31454 0.31467 0.31469 0.31471 0.31756 Eigenvalues --- 0.32507 0.75255 RFO step: Lambda=-2.23615450D-04 EMin= 5.33375045D-03 Quartic linear search produced a step of -0.08843. Iteration 1 RMS(Cart)= 0.01473530 RMS(Int)= 0.00013167 Iteration 2 RMS(Cart)= 0.00016419 RMS(Int)= 0.00002649 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002649 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90348 -0.00139 -0.00022 -0.00212 -0.00231 2.90117 R2 2.90500 -0.00032 -0.00017 0.00014 -0.00002 2.90498 R3 2.09205 -0.00007 -0.00041 0.00086 0.00045 2.09250 R4 2.08735 -0.00026 -0.00019 -0.00044 -0.00063 2.08671 R5 2.90505 -0.00034 -0.00017 0.00010 -0.00007 2.90498 R6 2.09205 -0.00007 -0.00041 0.00086 0.00045 2.09250 R7 2.08733 -0.00026 -0.00019 -0.00043 -0.00062 2.08671 R8 2.84248 -0.00191 -0.00049 -0.00400 -0.00450 2.83798 R9 2.09137 -0.00008 -0.00045 0.00107 0.00062 2.09199 R10 2.10165 -0.00043 -0.00002 -0.00118 -0.00121 2.10044 R11 2.52829 -0.00122 -0.00449 0.00457 0.00006 2.52836 R12 2.05461 0.00034 -0.00080 0.00291 0.00211 2.05672 R13 2.84245 -0.00190 -0.00048 -0.00398 -0.00447 2.83798 R14 2.05461 0.00034 -0.00080 0.00292 0.00212 2.05673 R15 2.10164 -0.00043 -0.00003 -0.00116 -0.00119 2.10044 R16 2.09139 -0.00008 -0.00045 0.00107 0.00062 2.09201 A1 1.92548 0.00004 -0.00080 0.00640 0.00555 1.93104 A2 1.91470 -0.00022 0.00015 -0.00243 -0.00227 1.91243 A3 1.92975 0.00006 0.00019 -0.00168 -0.00148 1.92828 A4 1.91208 0.00010 -0.00002 -0.00070 -0.00070 1.91137 A5 1.92576 -0.00006 0.00049 -0.00212 -0.00161 1.92414 A6 1.85479 0.00008 0.00003 0.00023 0.00024 1.85504 A7 1.92546 0.00004 -0.00082 0.00641 0.00555 1.93101 A8 1.91466 -0.00022 0.00016 -0.00239 -0.00223 1.91244 A9 1.92978 0.00007 0.00019 -0.00170 -0.00149 1.92829 A10 1.91206 0.00010 -0.00001 -0.00070 -0.00070 1.91136 A11 1.92582 -0.00006 0.00050 -0.00217 -0.00166 1.92416 A12 1.85478 0.00008 0.00003 0.00025 0.00026 1.85505 A13 1.96263 -0.00042 -0.00017 -0.00068 -0.00094 1.96168 A14 1.92051 0.00000 0.00020 -0.00561 -0.00540 1.91511 A15 1.91186 0.00036 0.00001 0.00632 0.00631 1.91817 A16 1.92811 -0.00016 0.00015 -0.00704 -0.00690 1.92121 A17 1.88807 0.00031 -0.00028 0.00726 0.00698 1.89505 A18 1.84884 -0.00004 0.00010 0.00019 0.00031 1.84915 A19 2.15117 0.00039 0.00023 0.00147 0.00161 2.15278 A20 2.00471 -0.00002 -0.00146 0.00427 0.00287 2.00757 A21 2.12724 -0.00037 0.00121 -0.00572 -0.00446 2.12279 A22 2.15123 0.00039 0.00022 0.00147 0.00160 2.15284 A23 2.12722 -0.00037 0.00121 -0.00571 -0.00444 2.12277 A24 2.00467 -0.00002 -0.00145 0.00426 0.00286 2.00753 A25 1.96274 -0.00043 -0.00016 -0.00071 -0.00097 1.96177 A26 1.91185 0.00036 0.00001 0.00632 0.00631 1.91817 A27 1.92044 0.00000 0.00019 -0.00557 -0.00537 1.91507 A28 1.88808 0.00031 -0.00029 0.00725 0.00696 1.89504 A29 1.92803 -0.00016 0.00015 -0.00701 -0.00687 1.92116 A30 1.84887 -0.00005 0.00010 0.00017 0.00029 1.84916 D1 -1.06536 0.00006 -0.00007 0.01616 0.01609 -1.04928 D2 1.04259 0.00006 -0.00051 0.01784 0.01732 1.05991 D3 3.08266 0.00007 -0.00027 0.01570 0.01543 3.09809 D4 1.04265 0.00006 -0.00051 0.01781 0.01729 1.05994 D5 -3.13259 0.00007 -0.00095 0.01949 0.01853 -3.11406 D6 -1.09251 0.00007 -0.00071 0.01734 0.01663 -1.07588 D7 3.08274 0.00006 -0.00028 0.01563 0.01535 3.09810 D8 -1.09249 0.00007 -0.00071 0.01731 0.01659 -1.07590 D9 0.94758 0.00007 -0.00048 0.01516 0.01470 0.96228 D10 0.78740 0.00004 0.00180 -0.00633 -0.00454 0.78286 D11 -1.31268 -0.00031 0.00226 -0.01936 -0.01710 -1.32978 D12 2.94472 -0.00046 0.00202 -0.02003 -0.01801 2.92671 D13 -1.32217 0.00023 0.00213 -0.00693 -0.00480 -1.32698 D14 2.86093 -0.00012 0.00259 -0.01996 -0.01737 2.84356 D15 0.83514 -0.00028 0.00235 -0.02064 -0.01828 0.81686 D16 2.92484 0.00011 0.00182 -0.00555 -0.00375 2.92109 D17 0.82475 -0.00024 0.00228 -0.01859 -0.01631 0.80844 D18 -1.20104 -0.00040 0.00204 -0.01926 -0.01722 -1.21825 D19 0.78793 0.00005 0.00185 -0.00641 -0.00458 0.78336 D20 2.94531 -0.00046 0.00207 -0.02016 -0.01809 2.92723 D21 -1.31208 -0.00031 0.00231 -0.01948 -0.01717 -1.32925 D22 -1.32157 0.00023 0.00218 -0.00707 -0.00489 -1.32647 D23 0.83581 -0.00028 0.00240 -0.02081 -0.01840 0.81740 D24 2.86160 -0.00013 0.00264 -0.02014 -0.01749 2.84411 D25 2.92542 0.00011 0.00187 -0.00569 -0.00384 2.92159 D26 -1.20038 -0.00040 0.00208 -0.01943 -0.01734 -1.21773 D27 0.82541 -0.00024 0.00233 -0.01876 -0.01643 0.80898 D28 -0.26239 -0.00044 -0.00517 -0.01830 -0.02344 -0.28584 D29 2.89102 -0.00027 -0.00425 -0.02075 -0.02496 2.86606 D30 -2.41553 -0.00002 -0.00542 -0.00531 -0.01074 -2.42627 D31 0.73789 0.00016 -0.00450 -0.00776 -0.01226 0.72563 D32 1.85130 -0.00006 -0.00546 -0.00587 -0.01132 1.83998 D33 -1.27847 0.00012 -0.00454 -0.00831 -0.01284 -1.29131 D34 -0.00862 0.00080 0.00693 0.03308 0.04004 0.03142 D35 3.12018 0.00062 0.00594 0.03591 0.04188 -3.12112 D36 3.12034 0.00062 0.00591 0.03577 0.04171 -3.12114 D37 -0.03405 0.00043 0.00493 0.03860 0.04355 0.00951 D38 -0.26185 -0.00044 -0.00511 -0.01840 -0.02348 -0.28533 D39 1.85190 -0.00006 -0.00539 -0.00599 -0.01138 1.84053 D40 -2.41493 -0.00002 -0.00535 -0.00546 -0.01082 -2.42575 D41 2.89171 -0.00027 -0.00422 -0.02098 -0.02516 2.86655 D42 -1.27772 0.00012 -0.00450 -0.00858 -0.01306 -1.29078 D43 0.73863 0.00016 -0.00446 -0.00804 -0.01250 0.72613 Item Value Threshold Converged? Maximum Force 0.001910 0.000450 NO RMS Force 0.000435 0.000300 NO Maximum Displacement 0.058730 0.001800 NO RMS Displacement 0.014735 0.001200 NO Predicted change in Energy=-1.212875D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.657486 -1.682497 -0.236595 2 6 0 -2.122256 -1.682568 -0.238067 3 6 0 -1.580402 -0.245300 -0.299666 4 6 0 -2.298461 0.677793 0.642503 5 6 0 -3.478536 0.385918 1.201378 6 6 0 -4.198164 -0.913460 0.979706 7 1 0 -0.495617 -0.245133 -0.078839 8 1 0 -1.750417 -2.179033 0.679200 9 1 0 -1.736695 -2.273047 -1.087783 10 1 0 -4.029336 -1.211479 -1.167180 11 1 0 -4.043925 -2.716912 -0.237285 12 1 0 -1.792454 1.621454 0.837464 13 1 0 -3.983427 1.084191 1.866253 14 1 0 -4.097253 -1.534900 1.895717 15 1 0 -5.282751 -0.730543 0.854165 16 1 0 -1.681948 0.153447 -1.332206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535231 0.000000 3 C 2.526616 1.537250 0.000000 4 C 2.861945 2.525421 1.501796 0.000000 5 C 2.525496 2.861840 2.500896 1.337949 0.000000 6 C 1.537250 2.526636 2.989299 2.500932 1.501794 7 H 3.476825 2.176585 1.107033 2.149970 3.306809 8 H 2.173048 1.107303 2.174030 2.909149 3.136564 9 H 2.182363 1.104237 2.181127 3.466544 3.917188 10 H 1.107302 2.173047 2.771888 3.136913 2.909489 11 H 1.104242 2.182357 3.490229 3.917229 3.466550 12 H 3.943100 3.490286 2.196088 1.088371 2.121757 13 H 3.490383 3.942978 3.497611 2.121753 1.088375 14 H 2.182186 2.911263 3.580128 3.114836 2.134118 15 H 2.176571 3.476788 3.908219 3.306690 2.149939 16 H 2.910979 2.182192 1.111508 2.134127 3.114614 6 7 8 9 10 6 C 0.000000 7 H 3.908456 0.000000 8 H 2.771902 2.426749 0.000000 9 H 3.490245 2.582765 1.769535 0.000000 10 H 2.174037 3.821711 3.088487 2.527733 0.000000 11 H 2.181122 4.327271 2.527733 2.498734 1.769532 12 H 3.497636 2.450621 3.804013 4.344747 4.128892 13 H 2.196062 4.208955 4.128445 5.004516 3.804461 14 H 1.111507 4.305130 2.720746 3.875354 3.080674 15 H 1.107045 4.901303 3.821795 4.327239 2.426558 16 H 3.579744 1.771207 3.080731 2.439388 2.720384 11 12 13 14 15 11 H 0.000000 12 H 5.004560 0.000000 13 H 4.344757 2.479399 0.000000 14 H 2.439200 4.049020 2.621729 0.000000 15 H 2.582947 4.208841 2.450679 1.771222 0.000000 16 H 3.875144 2.621970 4.048855 4.370778 4.304351 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 0.699583 -1.192533 0.316334 2 6 0 -0.699156 -1.192694 -0.316486 3 6 0 -1.490079 0.052208 0.116869 4 6 0 -0.667822 1.306755 0.043410 5 6 0 0.667302 1.306987 -0.043505 6 6 0 1.490085 0.052769 -0.116642 7 1 0 -2.397259 0.155207 -0.509180 8 1 0 -0.607143 -1.206864 -1.419869 9 1 0 -1.248366 -2.109819 -0.039738 10 1 0 0.607573 -1.207084 1.419711 11 1 0 1.249117 -2.109385 0.039306 12 1 0 -1.237793 2.233374 0.075977 13 1 0 1.236926 2.233817 -0.076297 14 1 0 1.852289 -0.072803 -1.159948 15 1 0 2.396945 0.156164 0.509828 16 1 0 -1.851762 -0.073559 1.160333 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7119287 4.5414923 2.5478148 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 146.4520652179 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: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\cyclohexene opt pm6 try 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 -0.000359 0.000061 Ang= 0.04 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) = -0.616263204876E-02 A.U. after 10 cycles NFock= 9 Conv=0.78D-08 -V/T= 0.9997 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 0.000338273 0.000206711 -0.000038592 2 6 -0.000336125 0.000086218 0.000191090 3 6 -0.000341783 0.000428891 0.000078062 4 6 -0.000687189 -0.000789543 0.000541217 5 6 0.000684870 -0.000001447 -0.000957911 6 6 0.000337720 0.000307585 0.000308958 7 1 0.000323115 0.000015545 0.000051061 8 1 0.000023576 -0.000033474 -0.000107080 9 1 -0.000141278 0.000111268 -0.000195129 10 1 -0.000023244 -0.000106339 0.000034031 11 1 0.000141100 -0.000095546 0.000202424 12 1 -0.000130392 0.000079273 -0.000390100 13 1 0.000130995 -0.000275411 0.000287430 14 1 -0.000016012 0.000270507 -0.000496218 15 1 -0.000320152 0.000049175 -0.000014224 16 1 0.000016526 -0.000253413 0.000504981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000957911 RMS 0.000325029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001051279 RMS 0.000194511 Search for a local minimum. Step number 7 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 4 5 6 7 DE= -1.10D-04 DEPred=-1.21D-04 R= 9.09D-01 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 2.4000D+00 3.9379D-01 Trust test= 9.09D-01 RLast= 1.31D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 1 1 0 Eigenvalues --- 0.00458 0.00565 0.00650 0.00835 0.01896 Eigenvalues --- 0.03102 0.03366 0.04214 0.04380 0.05051 Eigenvalues --- 0.05382 0.05856 0.06062 0.07615 0.08129 Eigenvalues --- 0.08137 0.09398 0.09463 0.09467 0.11737 Eigenvalues --- 0.12226 0.14547 0.15999 0.18598 0.18665 Eigenvalues --- 0.21976 0.29186 0.29206 0.29555 0.29969 Eigenvalues --- 0.30837 0.31197 0.31385 0.31390 0.31435 Eigenvalues --- 0.31455 0.31467 0.31469 0.31471 0.31913 Eigenvalues --- 0.32131 0.76394 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-7.26923158D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92033 0.07967 Iteration 1 RMS(Cart)= 0.00498215 RMS(Int)= 0.00001374 Iteration 2 RMS(Cart)= 0.00001525 RMS(Int)= 0.00000275 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90117 -0.00044 0.00018 -0.00137 -0.00119 2.89997 R2 2.90498 -0.00020 0.00000 -0.00019 -0.00020 2.90479 R3 2.09250 -0.00007 -0.00004 -0.00006 -0.00009 2.09240 R4 2.08671 0.00004 0.00005 -0.00010 -0.00005 2.08666 R5 2.90498 -0.00020 0.00001 -0.00021 -0.00021 2.90478 R6 2.09250 -0.00007 -0.00004 -0.00006 -0.00009 2.09241 R7 2.08671 0.00004 0.00005 -0.00010 -0.00005 2.08666 R8 2.83798 -0.00053 0.00036 -0.00288 -0.00251 2.83547 R9 2.09199 0.00033 -0.00005 0.00118 0.00113 2.09312 R10 2.10044 -0.00056 0.00010 -0.00207 -0.00197 2.09847 R11 2.52836 -0.00105 -0.00001 -0.00113 -0.00113 2.52723 R12 2.05672 -0.00006 -0.00017 0.00063 0.00046 2.05719 R13 2.83798 -0.00053 0.00036 -0.00287 -0.00251 2.83547 R14 2.05673 -0.00006 -0.00017 0.00063 0.00046 2.05719 R15 2.10044 -0.00056 0.00009 -0.00206 -0.00197 2.09848 R16 2.09201 0.00032 -0.00005 0.00117 0.00112 2.09313 A1 1.93104 -0.00005 -0.00044 0.00284 0.00240 1.93343 A2 1.91243 0.00006 0.00018 0.00002 0.00020 1.91263 A3 1.92828 -0.00007 0.00012 -0.00226 -0.00214 1.92614 A4 1.91137 -0.00002 0.00006 0.00032 0.00038 1.91175 A5 1.92414 0.00006 0.00013 -0.00160 -0.00147 1.92268 A6 1.85504 0.00004 -0.00002 0.00059 0.00057 1.85560 A7 1.93101 -0.00005 -0.00044 0.00285 0.00240 1.93341 A8 1.91244 0.00006 0.00018 0.00002 0.00020 1.91263 A9 1.92829 -0.00007 0.00012 -0.00226 -0.00214 1.92615 A10 1.91136 -0.00002 0.00006 0.00033 0.00038 1.91174 A11 1.92416 0.00006 0.00013 -0.00161 -0.00147 1.92268 A12 1.85505 0.00004 -0.00002 0.00059 0.00057 1.85562 A13 1.96168 -0.00008 0.00008 0.00041 0.00048 1.96216 A14 1.91511 0.00009 0.00043 -0.00026 0.00018 1.91528 A15 1.91817 -0.00008 -0.00050 -0.00013 -0.00063 1.91754 A16 1.92121 0.00006 0.00055 -0.00085 -0.00029 1.92092 A17 1.89505 0.00001 -0.00056 0.00088 0.00032 1.89537 A18 1.84915 0.00000 -0.00002 -0.00007 -0.00009 1.84906 A19 2.15278 0.00015 -0.00013 0.00123 0.00110 2.15388 A20 2.00757 -0.00020 -0.00023 -0.00043 -0.00066 2.00691 A21 2.12279 0.00004 0.00036 -0.00083 -0.00049 2.12230 A22 2.15284 0.00015 -0.00013 0.00120 0.00108 2.15392 A23 2.12277 0.00004 0.00035 -0.00082 -0.00048 2.12230 A24 2.00753 -0.00019 -0.00023 -0.00042 -0.00065 2.00688 A25 1.96177 -0.00008 0.00008 0.00036 0.00044 1.96222 A26 1.91817 -0.00008 -0.00050 -0.00013 -0.00063 1.91754 A27 1.91507 0.00009 0.00043 -0.00023 0.00020 1.91527 A28 1.89504 0.00001 -0.00055 0.00088 0.00033 1.89537 A29 1.92116 0.00006 0.00055 -0.00083 -0.00028 1.92088 A30 1.84916 0.00000 -0.00002 -0.00007 -0.00010 1.84906 D1 -1.04928 0.00009 -0.00128 0.00825 0.00697 -1.04231 D2 1.05991 0.00006 -0.00138 0.01049 0.00911 1.06902 D3 3.09809 0.00010 -0.00123 0.00989 0.00867 3.10676 D4 1.05994 0.00006 -0.00138 0.01048 0.00910 1.06904 D5 -3.11406 0.00004 -0.00148 0.01272 0.01124 -3.10282 D6 -1.07588 0.00007 -0.00132 0.01213 0.01080 -1.06508 D7 3.09810 0.00010 -0.00122 0.00988 0.00866 3.10676 D8 -1.07590 0.00007 -0.00132 0.01212 0.01080 -1.06510 D9 0.96228 0.00011 -0.00117 0.01153 0.01036 0.97263 D10 0.78286 -0.00005 0.00036 -0.00700 -0.00663 0.77623 D11 -1.32978 0.00004 0.00136 -0.00828 -0.00691 -1.33670 D12 2.92671 0.00003 0.00143 -0.00798 -0.00655 2.92016 D13 -1.32698 -0.00008 0.00038 -0.00905 -0.00866 -1.33564 D14 2.84356 0.00001 0.00138 -0.01033 -0.00894 2.83462 D15 0.81686 0.00001 0.00146 -0.01003 -0.00857 0.80829 D16 2.92109 -0.00014 0.00030 -0.00902 -0.00872 2.91237 D17 0.80844 -0.00005 0.00130 -0.01030 -0.00900 0.79944 D18 -1.21825 -0.00005 0.00137 -0.01000 -0.00863 -1.22689 D19 0.78336 -0.00005 0.00036 -0.00718 -0.00681 0.77654 D20 2.92723 0.00003 0.00144 -0.00817 -0.00673 2.92049 D21 -1.32925 0.00004 0.00137 -0.00847 -0.00711 -1.33636 D22 -1.32647 -0.00008 0.00039 -0.00924 -0.00884 -1.33531 D23 0.81740 0.00001 0.00147 -0.01023 -0.00876 0.80864 D24 2.84411 0.00001 0.00139 -0.01053 -0.00914 2.83498 D25 2.92159 -0.00014 0.00031 -0.00921 -0.00890 2.91269 D26 -1.21773 -0.00006 0.00138 -0.01020 -0.00882 -1.22655 D27 0.80898 -0.00005 0.00131 -0.01051 -0.00920 0.79979 D28 -0.28584 0.00005 0.00187 0.00480 0.00666 -0.27918 D29 2.86606 0.00017 0.00199 0.00875 0.01073 2.87680 D30 -2.42627 -0.00005 0.00086 0.00545 0.00631 -2.41996 D31 0.72563 0.00007 0.00098 0.00941 0.01039 0.73602 D32 1.83998 -0.00009 0.00090 0.00550 0.00640 1.84638 D33 -1.29131 0.00003 0.00102 0.00946 0.01048 -1.28083 D34 0.03142 -0.00004 -0.00319 -0.00329 -0.00649 0.02494 D35 -3.12112 -0.00016 -0.00334 -0.00755 -0.01089 -3.13201 D36 -3.12114 -0.00016 -0.00332 -0.00750 -0.01082 -3.13196 D37 0.00951 -0.00029 -0.00347 -0.01176 -0.01523 -0.00572 D38 -0.28533 0.00005 0.00187 0.00461 0.00648 -0.27886 D39 1.84053 -0.00009 0.00091 0.00530 0.00621 1.84673 D40 -2.42575 -0.00005 0.00086 0.00526 0.00612 -2.41963 D41 2.86655 0.00017 0.00200 0.00861 0.01061 2.87716 D42 -1.29078 0.00003 0.00104 0.00930 0.01034 -1.28043 D43 0.72613 0.00007 0.00100 0.00926 0.01026 0.73639 Item Value Threshold Converged? Maximum Force 0.001051 0.000450 NO RMS Force 0.000195 0.000300 YES Maximum Displacement 0.015085 0.001800 NO RMS Displacement 0.004982 0.001200 NO Predicted change in Energy=-1.616475D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.657176 -1.683478 -0.234833 2 6 0 -2.122585 -1.681691 -0.239912 3 6 0 -1.579189 -0.244963 -0.297681 4 6 0 -2.299206 0.677484 0.641501 5 6 0 -3.477849 0.384962 1.201630 6 6 0 -4.199348 -0.911661 0.978908 7 1 0 -0.494714 -0.245867 -0.072376 8 1 0 -1.747804 -2.182831 0.673547 9 1 0 -1.740548 -2.267722 -1.094254 10 1 0 -4.031976 -1.218173 -1.167048 11 1 0 -4.040120 -2.719147 -0.229303 12 1 0 -1.797205 1.624745 0.830648 13 1 0 -3.978758 1.080529 1.872728 14 1 0 -4.102961 -1.532397 1.894622 15 1 0 -5.283654 -0.725790 0.850077 16 1 0 -1.676032 0.153934 -1.329492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534601 0.000000 3 C 2.528103 1.537141 0.000000 4 C 2.861151 2.524636 1.500466 0.000000 5 C 2.524684 2.861091 2.499931 1.337353 0.000000 6 C 1.537147 2.528124 2.989883 2.499953 1.500466 7 H 3.477684 2.177067 1.107632 2.149044 3.304563 8 H 2.172604 1.107253 2.174178 2.913155 3.140938 9 H 2.180231 1.104212 2.179935 3.463983 3.914848 10 H 1.107252 2.172603 2.778327 3.141155 2.913372 11 H 1.104213 2.180222 3.490336 3.914867 3.463988 12 H 3.941964 3.490628 2.194645 1.088616 2.121144 13 H 3.490697 3.941888 3.496504 2.121146 1.088620 14 H 2.180855 2.915547 3.582332 3.115672 2.132432 15 H 2.177068 3.477669 3.907890 3.304483 2.149021 16 H 2.915355 2.180852 1.110465 2.132432 3.115526 6 7 8 9 10 6 C 0.000000 7 H 3.908042 0.000000 8 H 2.778342 2.424555 0.000000 9 H 3.490358 2.585388 1.769853 0.000000 10 H 2.174187 3.828303 3.088008 2.521407 0.000000 11 H 2.179939 4.325696 2.521406 2.497990 1.769846 12 H 3.496516 2.451760 3.811136 4.342782 4.131243 13 H 2.194629 4.204916 4.130945 5.002334 3.811443 14 H 1.110466 4.306238 2.731456 3.880087 3.078570 15 H 1.107639 4.900530 3.828363 4.325688 2.424445 16 H 3.582085 1.770790 3.078602 2.433910 2.731215 11 12 13 14 15 11 H 0.000000 12 H 5.002355 0.000000 13 H 4.342791 2.478160 0.000000 14 H 2.433800 4.051678 2.615967 0.000000 15 H 2.585519 4.204844 2.451806 1.770797 0.000000 16 H 3.879939 2.616137 4.051585 4.373626 4.305737 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 0.700056 -1.192744 0.314275 2 6 0 -0.699872 -1.192797 -0.314374 3 6 0 -1.490502 0.053491 0.115129 4 6 0 -0.667313 1.305994 0.044471 5 6 0 0.667076 1.306097 -0.044523 6 6 0 1.490513 0.053745 -0.114983 7 1 0 -2.395642 0.157702 -0.514722 8 1 0 -0.611208 -1.212900 -1.417889 9 1 0 -1.248468 -2.108069 -0.030462 10 1 0 0.611394 -1.213088 1.417784 11 1 0 1.248786 -2.107881 0.030185 12 1 0 -1.236351 2.233161 0.084978 13 1 0 1.235957 2.233358 -0.085224 14 1 0 1.856422 -0.071394 -1.155936 15 1 0 2.395453 0.158149 0.515134 16 1 0 -1.856085 -0.071751 1.156184 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7155690 4.5414082 2.5474064 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 146.4648970502 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: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\cyclohexene opt pm6 try 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 -0.000026 0.000051 Ang= 0.01 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) = -0.618154050409E-02 A.U. after 9 cycles NFock= 8 Conv=0.98D-08 -V/T= 0.9997 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 -0.000023045 0.000123281 -0.000127055 2 6 0.000022843 -0.000035821 0.000173827 3 6 0.000041331 -0.000056282 -0.000068773 4 6 -0.000397030 0.000151075 0.000506232 5 6 0.000397146 0.000501513 -0.000160957 6 6 -0.000042665 -0.000088856 -0.000009674 7 1 0.000106502 -0.000030874 0.000014803 8 1 0.000025135 0.000006214 -0.000069894 9 1 0.000014174 -0.000043409 -0.000203827 10 1 -0.000025055 -0.000052860 0.000045424 11 1 -0.000015144 -0.000191848 0.000081035 12 1 0.000005580 -0.000042572 -0.000105571 13 1 -0.000005404 -0.000110457 0.000022843 14 1 -0.000020973 -0.000067572 -0.000019729 15 1 -0.000104925 -0.000007263 -0.000033330 16 1 0.000021530 -0.000054271 -0.000045356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000506232 RMS 0.000152394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000347194 RMS 0.000076828 Search for a local minimum. Step number 8 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 4 5 6 7 8 DE= -1.89D-05 DEPred=-1.62D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 5.93D-02 DXNew= 2.4000D+00 1.7791D-01 Trust test= 1.17D+00 RLast= 5.93D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00343 0.00565 0.00647 0.00827 0.01796 Eigenvalues --- 0.03096 0.03367 0.04209 0.04381 0.05046 Eigenvalues --- 0.05380 0.05855 0.06050 0.07559 0.08149 Eigenvalues --- 0.08168 0.09401 0.09457 0.09479 0.11747 Eigenvalues --- 0.12237 0.14703 0.15999 0.18642 0.18990 Eigenvalues --- 0.21976 0.29067 0.29185 0.29867 0.30530 Eigenvalues --- 0.30837 0.31162 0.31385 0.31390 0.31441 Eigenvalues --- 0.31466 0.31469 0.31470 0.31563 0.31810 Eigenvalues --- 0.37544 0.75999 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-1.19901094D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.22396 -0.20155 -0.02241 Iteration 1 RMS(Cart)= 0.00316734 RMS(Int)= 0.00000624 Iteration 2 RMS(Cart)= 0.00000695 RMS(Int)= 0.00000250 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89997 0.00005 -0.00032 0.00053 0.00021 2.90018 R2 2.90479 0.00005 -0.00004 0.00043 0.00039 2.90518 R3 2.09240 -0.00005 -0.00001 -0.00017 -0.00018 2.09222 R4 2.08666 0.00019 -0.00003 0.00068 0.00066 2.08732 R5 2.90478 0.00005 -0.00005 0.00045 0.00040 2.90517 R6 2.09241 -0.00005 -0.00001 -0.00017 -0.00018 2.09223 R7 2.08666 0.00019 -0.00002 0.00068 0.00066 2.08732 R8 2.83547 0.00035 -0.00066 0.00133 0.00067 2.83614 R9 2.09312 0.00011 0.00027 0.00039 0.00066 2.09378 R10 2.09847 0.00002 -0.00047 0.00014 -0.00033 2.09814 R11 2.52723 -0.00029 -0.00025 -0.00057 -0.00082 2.52641 R12 2.05719 -0.00005 0.00015 -0.00007 0.00008 2.05727 R13 2.83547 0.00035 -0.00066 0.00133 0.00067 2.83614 R14 2.05719 -0.00005 0.00015 -0.00008 0.00008 2.05727 R15 2.09848 0.00002 -0.00047 0.00014 -0.00033 2.09814 R16 2.09313 0.00011 0.00027 0.00038 0.00065 2.09378 A1 1.93343 -0.00001 0.00066 0.00097 0.00162 1.93505 A2 1.91263 0.00003 -0.00001 0.00029 0.00029 1.91292 A3 1.92614 -0.00002 -0.00051 -0.00066 -0.00117 1.92497 A4 1.91175 -0.00003 0.00007 -0.00023 -0.00016 1.91159 A5 1.92268 0.00002 -0.00036 -0.00051 -0.00087 1.92181 A6 1.85560 0.00001 0.00013 0.00010 0.00023 1.85584 A7 1.93341 -0.00001 0.00066 0.00097 0.00162 1.93503 A8 1.91263 0.00003 -0.00001 0.00029 0.00029 1.91292 A9 1.92615 -0.00002 -0.00051 -0.00067 -0.00118 1.92497 A10 1.91174 -0.00003 0.00007 -0.00022 -0.00015 1.91159 A11 1.92268 0.00003 -0.00037 -0.00050 -0.00087 1.92182 A12 1.85562 0.00001 0.00013 0.00010 0.00023 1.85584 A13 1.96216 0.00006 0.00009 0.00094 0.00102 1.96318 A14 1.91528 -0.00004 -0.00008 -0.00062 -0.00070 1.91458 A15 1.91754 -0.00006 0.00000 -0.00061 -0.00061 1.91694 A16 1.92092 0.00002 -0.00022 0.00008 -0.00014 1.92078 A17 1.89537 0.00001 0.00023 0.00043 0.00065 1.89603 A18 1.84906 0.00001 -0.00001 -0.00028 -0.00030 1.84876 A19 2.15388 -0.00003 0.00028 -0.00009 0.00019 2.15407 A20 2.00691 -0.00007 -0.00008 -0.00042 -0.00051 2.00640 A21 2.12230 0.00009 -0.00021 0.00050 0.00029 2.12259 A22 2.15392 -0.00003 0.00028 -0.00010 0.00018 2.15409 A23 2.12230 0.00009 -0.00021 0.00050 0.00029 2.12259 A24 2.00688 -0.00007 -0.00008 -0.00041 -0.00050 2.00638 A25 1.96222 0.00006 0.00008 0.00093 0.00100 1.96322 A26 1.91754 -0.00006 0.00000 -0.00061 -0.00060 1.91694 A27 1.91527 -0.00004 -0.00008 -0.00063 -0.00070 1.91457 A28 1.89537 0.00001 0.00023 0.00042 0.00066 1.89603 A29 1.92088 0.00002 -0.00022 0.00009 -0.00012 1.92076 A30 1.84906 0.00001 -0.00002 -0.00028 -0.00030 1.84876 D1 -1.04231 0.00006 0.00192 0.00407 0.00600 -1.03631 D2 1.06902 0.00003 0.00243 0.00461 0.00704 1.07606 D3 3.10676 0.00005 0.00229 0.00451 0.00680 3.11356 D4 1.06904 0.00003 0.00243 0.00460 0.00703 1.07607 D5 -3.10282 0.00000 0.00293 0.00514 0.00807 -3.09475 D6 -1.06508 0.00002 0.00279 0.00504 0.00783 -1.05725 D7 3.10676 0.00005 0.00228 0.00451 0.00680 3.11355 D8 -1.06510 0.00002 0.00279 0.00505 0.00784 -1.05726 D9 0.97263 0.00005 0.00265 0.00495 0.00760 0.98023 D10 0.77623 -0.00001 -0.00159 -0.00242 -0.00401 0.77222 D11 -1.33670 -0.00003 -0.00193 -0.00316 -0.00510 -1.34180 D12 2.92016 0.00002 -0.00187 -0.00211 -0.00398 2.91618 D13 -1.33564 -0.00002 -0.00205 -0.00326 -0.00531 -1.34094 D14 2.83462 -0.00004 -0.00239 -0.00400 -0.00639 2.82823 D15 0.80829 0.00001 -0.00233 -0.00295 -0.00527 0.80302 D16 2.91237 -0.00003 -0.00204 -0.00295 -0.00499 2.90738 D17 0.79944 -0.00005 -0.00238 -0.00369 -0.00608 0.79337 D18 -1.22689 0.00000 -0.00232 -0.00264 -0.00496 -1.23185 D19 0.77654 -0.00001 -0.00163 -0.00248 -0.00411 0.77243 D20 2.92049 0.00002 -0.00191 -0.00217 -0.00409 2.91640 D21 -1.33636 -0.00003 -0.00198 -0.00323 -0.00520 -1.34156 D22 -1.33531 -0.00002 -0.00209 -0.00332 -0.00541 -1.34072 D23 0.80864 0.00001 -0.00237 -0.00302 -0.00539 0.80325 D24 2.83498 -0.00004 -0.00244 -0.00407 -0.00650 2.82847 D25 2.91269 -0.00003 -0.00208 -0.00301 -0.00510 2.90759 D26 -1.22655 0.00000 -0.00236 -0.00271 -0.00508 -1.23162 D27 0.79979 -0.00005 -0.00243 -0.00376 -0.00619 0.79360 D28 -0.27918 -0.00001 0.00097 -0.00016 0.00081 -0.27837 D29 2.87680 0.00002 0.00184 0.00114 0.00299 2.87978 D30 -2.41996 -0.00001 0.00117 -0.00007 0.00110 -2.41886 D31 0.73602 0.00002 0.00205 0.00123 0.00328 0.73930 D32 1.84638 -0.00004 0.00118 -0.00001 0.00117 1.84755 D33 -1.28083 -0.00001 0.00206 0.00128 0.00334 -1.27749 D34 0.02494 0.00002 -0.00056 0.00155 0.00100 0.02593 D35 -3.13201 -0.00002 -0.00150 0.00032 -0.00118 -3.13319 D36 -3.13196 -0.00002 -0.00149 0.00016 -0.00133 -3.13329 D37 -0.00572 -0.00005 -0.00243 -0.00107 -0.00350 -0.00922 D38 -0.27886 -0.00001 0.00092 -0.00021 0.00072 -0.27814 D39 1.84673 -0.00004 0.00113 -0.00007 0.00106 1.84779 D40 -2.41963 -0.00001 0.00113 -0.00012 0.00101 -2.41862 D41 2.87716 0.00002 0.00181 0.00094 0.00275 2.87991 D42 -1.28043 -0.00001 0.00202 0.00108 0.00310 -1.27734 D43 0.73639 0.00002 0.00202 0.00103 0.00304 0.73943 Item Value Threshold Converged? Maximum Force 0.000347 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.011597 0.001800 NO RMS Displacement 0.003167 0.001200 NO Predicted change in Energy=-3.026073D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.657228 -1.684895 -0.233439 2 6 0 -2.122544 -1.681369 -0.241892 3 6 0 -1.578475 -0.244546 -0.296497 4 6 0 -2.299044 0.678060 0.642673 5 6 0 -3.478017 0.386253 1.201444 6 6 0 -4.200032 -0.910476 0.978622 7 1 0 -0.494059 -0.246958 -0.069216 8 1 0 -1.744926 -2.185706 0.668519 9 1 0 -1.742846 -2.264138 -1.099949 10 1 0 -4.034869 -1.223841 -1.166506 11 1 0 -4.037871 -2.721745 -0.223166 12 1 0 -1.797287 1.625702 0.830796 13 1 0 -3.978765 1.081271 1.873294 14 1 0 -4.106221 -1.530731 1.894715 15 1 0 -5.284294 -0.723902 0.847501 16 1 0 -1.672648 0.154953 -1.328135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534711 0.000000 3 C 2.529781 1.537352 0.000000 4 C 2.862829 2.525967 1.500821 0.000000 5 C 2.525996 2.862793 2.499999 1.336919 0.000000 6 C 1.537353 2.529799 2.990310 2.500012 1.500820 7 H 3.478544 2.176997 1.107980 2.149515 3.304473 8 H 2.172842 1.107159 2.174181 2.916997 3.146838 9 H 2.179730 1.104560 2.179749 3.464479 3.915585 10 H 1.107158 2.172839 2.783848 3.146974 2.917135 11 H 1.104560 2.179727 3.491493 3.915593 3.464477 12 H 3.943606 3.491872 2.194652 1.088658 2.120959 13 H 3.491903 3.943570 3.496738 2.120960 1.088660 14 H 2.180459 2.919376 3.584018 3.116449 2.133094 15 H 2.176989 3.478531 3.907890 3.304416 2.149501 16 H 2.919239 2.180460 1.110290 2.133096 3.116348 6 7 8 9 10 6 C 0.000000 7 H 3.907999 0.000000 8 H 2.783869 2.422326 0.000000 9 H 3.491507 2.586677 1.770208 0.000000 10 H 2.174178 3.833495 3.088097 2.517940 0.000000 11 H 2.179745 4.325144 2.517943 2.499059 1.770203 12 H 3.496746 2.452607 3.815220 4.342994 4.137135 13 H 2.194642 4.204844 4.136987 5.003126 3.815374 14 H 1.110290 4.307297 2.740122 3.884771 3.077393 15 H 1.107983 4.900428 3.833540 4.325129 2.422236 16 H 3.583844 1.770730 3.077423 2.430843 2.739942 11 12 13 14 15 11 H 0.000000 12 H 5.003134 0.000000 13 H 4.342991 2.478316 0.000000 14 H 2.430763 4.052920 2.615197 0.000000 15 H 2.586750 4.204775 2.452613 1.770730 0.000000 16 H 3.884665 2.615267 4.052825 4.376136 4.306943 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 0.700950 -1.193673 0.312327 2 6 0 -0.700859 -1.193698 -0.312389 3 6 0 -1.490756 0.054176 0.114607 4 6 0 -0.667075 1.306781 0.043946 5 6 0 0.666949 1.306833 -0.044003 6 6 0 1.490764 0.054308 -0.114510 7 1 0 -2.395058 0.158001 -0.517120 8 1 0 -0.615690 -1.218055 -1.415998 9 1 0 -1.249238 -2.107781 -0.022930 10 1 0 0.615780 -1.218172 1.415932 11 1 0 1.249403 -2.107679 0.022764 12 1 0 -1.236285 2.233834 0.085745 13 1 0 1.236085 2.233934 -0.085823 14 1 0 1.858680 -0.070251 -1.154638 15 1 0 2.394927 0.158238 0.517401 16 1 0 -1.858445 -0.070432 1.154810 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7118842 4.5404164 2.5448379 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 146.4404625068 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: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\cyclohexene opt pm6 try 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 -0.000139 0.000020 Ang= 0.02 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) = -0.618467877516E-02 A.U. after 9 cycles NFock= 8 Conv=0.38D-08 -V/T= 0.9997 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 0.000020945 0.000136010 -0.000004920 2 6 -0.000020775 0.000073912 0.000114322 3 6 0.000013943 -0.000135357 0.000103064 4 6 0.000065826 0.000114789 -0.000061219 5 6 -0.000069554 0.000018781 0.000124771 6 6 -0.000012702 0.000006186 -0.000167400 7 1 -0.000059818 0.000002776 0.000011246 8 1 -0.000018256 0.000015948 -0.000039284 9 1 0.000005711 -0.000006514 -0.000065360 10 1 0.000018395 -0.000022806 0.000034924 11 1 -0.000005943 -0.000057813 0.000031983 12 1 0.000037592 -0.000082702 -0.000042359 13 1 -0.000035425 -0.000083299 -0.000041558 14 1 0.000030915 -0.000027994 0.000065072 15 1 0.000059640 0.000010464 -0.000003550 16 1 -0.000030493 0.000037616 -0.000059733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167400 RMS 0.000062833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000106844 RMS 0.000036698 Search for a local minimum. Step number 9 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 4 5 6 7 8 9 DE= -3.14D-06 DEPred=-3.03D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.26D-02 DXNew= 2.4000D+00 9.7874D-02 Trust test= 1.04D+00 RLast= 3.26D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00305 0.00565 0.00647 0.00789 0.01831 Eigenvalues --- 0.03092 0.03398 0.04203 0.04385 0.05043 Eigenvalues --- 0.05385 0.05854 0.06032 0.07604 0.08163 Eigenvalues --- 0.08184 0.09409 0.09492 0.09551 0.11750 Eigenvalues --- 0.12247 0.14127 0.15998 0.18667 0.19027 Eigenvalues --- 0.21977 0.28647 0.29187 0.30022 0.30713 Eigenvalues --- 0.30837 0.31040 0.31385 0.31390 0.31460 Eigenvalues --- 0.31467 0.31469 0.31472 0.31751 0.32938 Eigenvalues --- 0.39509 0.76382 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-2.40640598D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01792 0.01093 -0.02611 -0.00274 Iteration 1 RMS(Cart)= 0.00053190 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90018 -0.00008 -0.00004 -0.00022 -0.00026 2.89993 R2 2.90518 -0.00011 0.00000 -0.00030 -0.00030 2.90487 R3 2.09222 -0.00005 0.00000 -0.00016 -0.00016 2.09206 R4 2.08732 0.00006 0.00001 0.00023 0.00024 2.08755 R5 2.90517 -0.00011 0.00000 -0.00030 -0.00030 2.90487 R6 2.09223 -0.00005 0.00000 -0.00016 -0.00016 2.09206 R7 2.08732 0.00006 0.00001 0.00023 0.00023 2.08755 R8 2.83614 -0.00004 -0.00007 -0.00003 -0.00010 2.83604 R9 2.09378 -0.00006 0.00005 -0.00016 -0.00011 2.09367 R10 2.09814 0.00007 -0.00007 0.00024 0.00017 2.09832 R11 2.52641 0.00010 -0.00005 0.00010 0.00005 2.52646 R12 2.05727 -0.00006 0.00002 -0.00023 -0.00020 2.05706 R13 2.83614 -0.00004 -0.00007 -0.00003 -0.00010 2.83604 R14 2.05727 -0.00006 0.00002 -0.00023 -0.00021 2.05706 R15 2.09814 0.00007 -0.00007 0.00024 0.00018 2.09832 R16 2.09378 -0.00006 0.00005 -0.00016 -0.00011 2.09367 A1 1.93505 0.00000 0.00011 0.00003 0.00015 1.93520 A2 1.91292 0.00000 0.00000 0.00012 0.00013 1.91304 A3 1.92497 -0.00001 -0.00009 -0.00022 -0.00030 1.92466 A4 1.91159 0.00000 0.00001 0.00013 0.00013 1.91173 A5 1.92181 0.00000 -0.00006 -0.00022 -0.00028 1.92153 A6 1.85584 0.00001 0.00002 0.00016 0.00018 1.85602 A7 1.93503 0.00000 0.00011 0.00005 0.00016 1.93520 A8 1.91292 0.00000 0.00000 0.00011 0.00011 1.91303 A9 1.92497 -0.00001 -0.00009 -0.00021 -0.00030 1.92467 A10 1.91159 0.00000 0.00001 0.00012 0.00013 1.91172 A11 1.92182 0.00000 -0.00006 -0.00022 -0.00028 1.92154 A12 1.85584 0.00001 0.00002 0.00015 0.00018 1.85602 A13 1.96318 0.00005 0.00003 0.00034 0.00037 1.96356 A14 1.91458 -0.00001 -0.00002 -0.00003 -0.00005 1.91453 A15 1.91694 -0.00001 -0.00001 -0.00009 -0.00010 1.91683 A16 1.92078 -0.00002 -0.00003 -0.00012 -0.00015 1.92063 A17 1.89603 -0.00003 0.00004 -0.00027 -0.00023 1.89580 A18 1.84876 0.00002 -0.00001 0.00015 0.00014 1.84890 A19 2.15407 -0.00005 0.00004 -0.00019 -0.00015 2.15392 A20 2.00640 -0.00005 -0.00002 -0.00042 -0.00044 2.00596 A21 2.12259 0.00010 -0.00002 0.00062 0.00060 2.12319 A22 2.15409 -0.00005 0.00004 -0.00020 -0.00016 2.15393 A23 2.12259 0.00010 -0.00002 0.00062 0.00060 2.12318 A24 2.00638 -0.00005 -0.00002 -0.00042 -0.00044 2.00595 A25 1.96322 0.00005 0.00003 0.00033 0.00036 1.96358 A26 1.91694 -0.00001 -0.00001 -0.00010 -0.00011 1.91683 A27 1.91457 -0.00001 -0.00002 -0.00002 -0.00004 1.91452 A28 1.89603 -0.00003 0.00004 -0.00026 -0.00022 1.89581 A29 1.92076 -0.00002 -0.00003 -0.00011 -0.00014 1.92061 A30 1.84876 0.00002 -0.00001 0.00015 0.00014 1.84890 D1 -1.03631 0.00000 0.00035 0.00046 0.00081 -1.03550 D2 1.07606 0.00000 0.00044 0.00071 0.00115 1.07721 D3 3.11356 0.00001 0.00041 0.00084 0.00126 3.11481 D4 1.07607 0.00000 0.00044 0.00072 0.00116 1.07722 D5 -3.09475 0.00001 0.00052 0.00097 0.00149 -3.09325 D6 -1.05725 0.00001 0.00050 0.00110 0.00160 -1.05565 D7 3.11355 0.00001 0.00041 0.00086 0.00127 3.11482 D8 -1.05726 0.00001 0.00050 0.00111 0.00161 -1.05565 D9 0.98023 0.00002 0.00048 0.00124 0.00172 0.98195 D10 0.77222 0.00001 -0.00028 -0.00018 -0.00045 0.77177 D11 -1.34180 0.00001 -0.00034 0.00000 -0.00033 -1.34213 D12 2.91618 0.00000 -0.00031 -0.00011 -0.00042 2.91576 D13 -1.34094 0.00000 -0.00036 -0.00044 -0.00079 -1.34174 D14 2.82823 0.00001 -0.00042 -0.00025 -0.00067 2.82755 D15 0.80302 0.00000 -0.00039 -0.00037 -0.00076 0.80225 D16 2.90738 -0.00001 -0.00035 -0.00058 -0.00093 2.90645 D17 0.79337 0.00000 -0.00041 -0.00040 -0.00081 0.79256 D18 -1.23185 -0.00001 -0.00039 -0.00051 -0.00090 -1.23274 D19 0.77243 0.00001 -0.00028 -0.00029 -0.00057 0.77186 D20 2.91640 0.00000 -0.00032 -0.00022 -0.00054 2.91587 D21 -1.34156 0.00001 -0.00035 -0.00011 -0.00045 -1.34201 D22 -1.34072 0.00000 -0.00037 -0.00053 -0.00090 -1.34162 D23 0.80325 0.00000 -0.00040 -0.00047 -0.00087 0.80238 D24 2.82847 0.00001 -0.00043 -0.00036 -0.00078 2.82769 D25 2.90759 -0.00001 -0.00036 -0.00067 -0.00102 2.90656 D26 -1.23162 -0.00001 -0.00039 -0.00060 -0.00099 -1.23262 D27 0.79360 0.00000 -0.00042 -0.00049 -0.00091 0.79269 D28 -0.27837 0.00000 0.00014 0.00016 0.00030 -0.27806 D29 2.87978 -0.00001 0.00029 -0.00031 -0.00002 2.87976 D30 -2.41886 0.00000 0.00017 0.00004 0.00022 -2.41864 D31 0.73930 -0.00001 0.00032 -0.00043 -0.00011 0.73919 D32 1.84755 0.00001 0.00017 0.00008 0.00026 1.84780 D33 -1.27749 0.00000 0.00033 -0.00039 -0.00007 -1.27755 D34 0.02593 -0.00001 -0.00006 -0.00007 -0.00013 0.02580 D35 -3.13319 0.00000 -0.00022 0.00005 -0.00017 -3.13336 D36 -3.13329 0.00000 -0.00022 0.00042 0.00020 -3.13309 D37 -0.00922 0.00001 -0.00038 0.00055 0.00017 -0.00906 D38 -0.27814 0.00000 0.00014 0.00004 0.00018 -0.27796 D39 1.84779 0.00001 0.00017 -0.00005 0.00012 1.84792 D40 -2.41862 0.00000 0.00016 -0.00007 0.00009 -2.41853 D41 2.87991 -0.00001 0.00029 -0.00009 0.00020 2.88012 D42 -1.27734 0.00000 0.00032 -0.00017 0.00014 -1.27719 D43 0.73943 -0.00001 0.00032 -0.00020 0.00011 0.73955 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.002146 0.001800 NO RMS Displacement 0.000532 0.001200 YES Predicted change in Energy=-3.062242D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.657169 -1.684947 -0.233276 2 6 0 -2.122623 -1.681256 -0.242042 3 6 0 -1.578539 -0.244592 -0.296163 4 6 0 -2.299035 0.678238 0.642759 5 6 0 -3.478103 0.386488 1.201426 6 6 0 -4.199966 -0.910228 0.978392 7 1 0 -0.494250 -0.247154 -0.068561 8 1 0 -1.744674 -2.186174 0.667805 9 1 0 -1.743306 -2.263382 -1.100864 10 1 0 -4.035153 -1.224689 -1.166496 11 1 0 -4.037423 -2.722063 -0.222030 12 1 0 -1.796717 1.625499 0.830674 13 1 0 -3.979300 1.081027 1.873260 14 1 0 -4.106226 -1.530370 1.894681 15 1 0 -5.284125 -0.723565 0.847044 16 1 0 -1.672519 0.155100 -1.327844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534575 0.000000 3 C 2.529680 1.537192 0.000000 4 C 2.862972 2.526105 1.500768 0.000000 5 C 2.526119 2.862951 2.499876 1.336948 0.000000 6 C 1.537192 2.529684 2.989890 2.499882 1.500767 7 H 3.478281 2.176774 1.107923 2.149320 3.304202 8 H 2.172742 1.107072 2.174069 2.917670 3.147716 9 H 2.179488 1.104685 2.179497 3.464417 3.915594 10 H 1.107072 2.172749 2.784424 3.147799 2.917747 11 H 1.104685 2.179481 3.491342 3.915597 3.464413 12 H 3.943644 3.491642 2.194221 1.088550 2.121242 13 H 3.491686 3.943597 3.496758 2.121241 1.088551 14 H 2.180309 2.919423 3.583605 3.116280 2.132953 15 H 2.176772 3.478272 3.907391 3.304171 2.149307 16 H 2.919364 2.180312 1.110383 2.132949 3.116228 6 7 8 9 10 6 C 0.000000 7 H 3.907443 0.000000 8 H 2.784414 2.421899 0.000000 9 H 3.491348 2.586691 1.770354 0.000000 10 H 2.174073 3.833931 3.087944 2.517092 0.000000 11 H 2.179491 4.324674 2.517077 2.499142 1.770353 12 H 3.496761 2.451912 3.815506 4.342476 4.137977 13 H 2.194214 4.204795 4.137786 5.003014 3.815699 14 H 1.110382 4.306661 2.740844 3.885098 3.077221 15 H 1.107924 4.899817 3.833936 4.324672 2.421859 16 H 3.583522 1.770853 3.077236 2.430141 2.740782 11 12 13 14 15 11 H 0.000000 12 H 5.003024 0.000000 13 H 4.342477 2.479335 0.000000 14 H 2.430088 4.052833 2.614568 0.000000 15 H 2.586732 4.204805 2.451987 1.770854 0.000000 16 H 3.885056 2.614708 4.052856 4.375889 4.306494 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 0.700998 -1.193709 0.312085 2 6 0 -0.700886 -1.193751 -0.312129 3 6 0 -1.490560 0.054207 0.114456 4 6 0 -0.667093 1.306900 0.043969 5 6 0 0.666960 1.306962 -0.043950 6 6 0 1.490559 0.054356 -0.114398 7 1 0 -2.394656 0.158034 -0.517463 8 1 0 -0.616209 -1.218899 -1.415671 9 1 0 -1.249288 -2.107619 -0.021562 10 1 0 0.616334 -1.218968 1.415625 11 1 0 1.249484 -2.107499 0.021429 12 1 0 -1.236821 2.233517 0.085581 13 1 0 1.236581 2.233634 -0.085837 14 1 0 1.858499 -0.070026 -1.154637 15 1 0 2.394584 0.158275 0.517611 16 1 0 -1.858385 -0.070237 1.154729 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7117054 4.5411892 2.5448724 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 146.4431613651 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: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\cyclohexene opt pm6 try 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000024 -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) = -0.618503334761E-02 A.U. after 8 cycles NFock= 7 Conv=0.40D-08 -V/T= 0.9997 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 -0.000022943 0.000023567 -0.000005131 2 6 0.000022925 0.000010087 0.000022803 3 6 0.000037595 -0.000063128 0.000020272 4 6 0.000007098 0.000068326 -0.000007214 5 6 0.000001126 0.000027016 0.000073900 6 6 -0.000041979 -0.000016115 -0.000069399 7 1 -0.000018901 0.000006252 0.000003922 8 1 -0.000004540 -0.000003468 -0.000008201 9 1 0.000009845 -0.000009460 -0.000018533 10 1 0.000005335 -0.000008410 0.000002282 11 1 -0.000010380 -0.000020805 0.000002238 12 1 0.000009678 -0.000020028 -0.000005758 13 1 -0.000014003 -0.000012301 -0.000020477 14 1 0.000013620 -0.000013742 0.000042783 15 1 0.000018428 0.000005741 0.000002936 16 1 -0.000012904 0.000026467 -0.000036421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073900 RMS 0.000026470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044459 RMS 0.000012789 Search for a local minimum. Step number 10 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 4 5 6 7 8 9 10 DE= -3.55D-07 DEPred=-3.06D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 5.51D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00302 0.00574 0.00648 0.00767 0.01899 Eigenvalues --- 0.03092 0.03237 0.04201 0.04434 0.05043 Eigenvalues --- 0.05394 0.05853 0.05973 0.07650 0.08164 Eigenvalues --- 0.08184 0.09412 0.09436 0.09496 0.11754 Eigenvalues --- 0.12248 0.12920 0.15998 0.18568 0.18671 Eigenvalues --- 0.21977 0.28616 0.29187 0.29545 0.30365 Eigenvalues --- 0.30836 0.30930 0.31385 0.31390 0.31444 Eigenvalues --- 0.31466 0.31469 0.31470 0.31501 0.31863 Eigenvalues --- 0.43617 0.75573 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.28878604D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.30132 -0.26398 -0.07889 0.03698 0.00457 Iteration 1 RMS(Cart)= 0.00021376 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89993 0.00002 -0.00001 0.00007 0.00006 2.89999 R2 2.90487 0.00000 -0.00007 0.00004 -0.00002 2.90485 R3 2.09206 -0.00001 -0.00005 0.00000 -0.00005 2.09201 R4 2.08755 0.00002 0.00010 0.00002 0.00012 2.08767 R5 2.90487 0.00000 -0.00007 0.00004 -0.00003 2.90484 R6 2.09206 -0.00001 -0.00005 0.00000 -0.00005 2.09201 R7 2.08755 0.00002 0.00010 0.00002 0.00012 2.08767 R8 2.83604 0.00004 0.00012 -0.00001 0.00011 2.83615 R9 2.09367 -0.00002 -0.00006 -0.00002 -0.00008 2.09359 R10 2.09832 0.00004 0.00013 0.00005 0.00018 2.09850 R11 2.52646 0.00004 0.00003 0.00000 0.00003 2.52649 R12 2.05706 -0.00001 -0.00009 -0.00001 -0.00010 2.05697 R13 2.83604 0.00004 0.00012 -0.00001 0.00011 2.83615 R14 2.05706 -0.00001 -0.00009 -0.00001 -0.00010 2.05697 R15 2.09832 0.00004 0.00013 0.00005 0.00018 2.09850 R16 2.09367 -0.00002 -0.00006 -0.00002 -0.00008 2.09360 A1 1.93520 0.00000 -0.00002 0.00005 0.00003 1.93523 A2 1.91304 0.00000 0.00005 -0.00007 -0.00002 1.91302 A3 1.92466 0.00000 -0.00004 0.00002 -0.00002 1.92464 A4 1.91173 0.00000 0.00002 0.00005 0.00008 1.91180 A5 1.92153 0.00000 -0.00005 -0.00001 -0.00006 1.92147 A6 1.85602 0.00000 0.00004 -0.00004 0.00000 1.85602 A7 1.93520 0.00000 -0.00002 0.00001 0.00000 1.93520 A8 1.91303 0.00000 0.00005 -0.00003 0.00002 1.91305 A9 1.92467 0.00000 -0.00004 -0.00001 -0.00005 1.92463 A10 1.91172 0.00000 0.00002 0.00008 0.00010 1.91182 A11 1.92154 0.00000 -0.00005 -0.00002 -0.00007 1.92146 A12 1.85602 0.00000 0.00004 -0.00003 0.00000 1.85602 A13 1.96356 0.00002 0.00013 0.00003 0.00017 1.96372 A14 1.91453 0.00000 -0.00003 0.00010 0.00007 1.91460 A15 1.91683 0.00000 -0.00006 0.00006 0.00000 1.91684 A16 1.92063 -0.00001 -0.00001 -0.00010 -0.00010 1.92053 A17 1.89580 -0.00001 -0.00009 -0.00014 -0.00023 1.89557 A18 1.84890 0.00001 0.00003 0.00004 0.00008 1.84898 A19 2.15392 -0.00001 -0.00009 0.00001 -0.00008 2.15384 A20 2.00596 -0.00001 -0.00014 -0.00003 -0.00017 2.00579 A21 2.12319 0.00002 0.00023 0.00002 0.00025 2.12344 A22 2.15393 -0.00001 -0.00009 0.00002 -0.00007 2.15386 A23 2.12318 0.00002 0.00023 0.00002 0.00025 2.12343 A24 2.00595 -0.00001 -0.00014 -0.00003 -0.00016 2.00578 A25 1.96358 0.00002 0.00013 0.00006 0.00019 1.96376 A26 1.91683 0.00000 -0.00006 0.00007 0.00002 1.91685 A27 1.91452 0.00000 -0.00002 0.00008 0.00005 1.91458 A28 1.89581 -0.00001 -0.00009 -0.00017 -0.00026 1.89555 A29 1.92061 -0.00001 0.00000 -0.00008 -0.00008 1.92053 A30 1.84890 0.00001 0.00004 0.00004 0.00007 1.84898 D1 -1.03550 0.00000 0.00010 0.00018 0.00028 -1.03522 D2 1.07721 0.00000 0.00015 0.00027 0.00042 1.07763 D3 3.11481 0.00000 0.00020 0.00020 0.00041 3.11522 D4 1.07722 0.00000 0.00015 0.00023 0.00039 1.07761 D5 -3.09325 0.00001 0.00020 0.00032 0.00052 -3.09273 D6 -1.05565 0.00000 0.00025 0.00026 0.00051 -1.05514 D7 3.11482 0.00000 0.00021 0.00015 0.00036 3.11518 D8 -1.05565 0.00000 0.00025 0.00024 0.00049 -1.05516 D9 0.98195 0.00000 0.00030 0.00018 0.00048 0.98243 D10 0.77177 0.00000 0.00001 -0.00026 -0.00024 0.77152 D11 -1.34213 0.00000 0.00007 -0.00013 -0.00006 -1.34218 D12 2.91576 0.00000 0.00008 -0.00026 -0.00018 2.91557 D13 -1.34174 0.00000 -0.00006 -0.00024 -0.00029 -1.34203 D14 2.82755 0.00001 0.00001 -0.00011 -0.00010 2.82745 D15 0.80225 0.00000 0.00001 -0.00024 -0.00023 0.80202 D16 2.90645 0.00000 -0.00009 -0.00021 -0.00030 2.90616 D17 0.79256 0.00001 -0.00002 -0.00008 -0.00011 0.79245 D18 -1.23274 0.00000 -0.00002 -0.00022 -0.00024 -1.23298 D19 0.77186 0.00000 -0.00002 -0.00005 -0.00007 0.77180 D20 2.91587 0.00000 0.00005 -0.00008 -0.00003 2.91584 D21 -1.34201 0.00000 0.00004 0.00007 0.00011 -1.34190 D22 -1.34162 0.00000 -0.00008 -0.00007 -0.00016 -1.34178 D23 0.80238 0.00000 -0.00001 -0.00010 -0.00012 0.80227 D24 2.82769 0.00001 -0.00002 0.00004 0.00002 2.82771 D25 2.90656 0.00000 -0.00011 -0.00006 -0.00017 2.90639 D26 -1.23262 0.00000 -0.00004 -0.00009 -0.00013 -1.23275 D27 0.79269 0.00001 -0.00005 0.00005 0.00000 0.79269 D28 -0.27806 0.00000 -0.00005 0.00003 -0.00002 -0.27808 D29 2.87976 0.00000 -0.00023 0.00047 0.00024 2.88001 D30 -2.41864 0.00000 -0.00011 -0.00005 -0.00015 -2.41879 D31 0.73919 -0.00001 -0.00028 0.00039 0.00011 0.73930 D32 1.84780 0.00001 -0.00009 0.00003 -0.00006 1.84774 D33 -1.27755 0.00000 -0.00027 0.00047 0.00020 -1.27736 D34 0.02580 -0.00001 0.00008 -0.00016 -0.00007 0.02572 D35 -3.13336 0.00000 0.00017 0.00063 0.00080 -3.13256 D36 -3.13309 0.00000 0.00027 -0.00062 -0.00036 -3.13344 D37 -0.00906 0.00001 0.00035 0.00016 0.00051 -0.00854 D38 -0.27796 0.00000 -0.00008 0.00026 0.00018 -0.27778 D39 1.84792 0.00001 -0.00013 0.00027 0.00014 1.84806 D40 -2.41853 0.00000 -0.00014 0.00018 0.00004 -2.41849 D41 2.88012 -0.00001 -0.00016 -0.00048 -0.00064 2.87948 D42 -1.27719 0.00000 -0.00021 -0.00046 -0.00068 -1.27787 D43 0.73955 -0.00001 -0.00022 -0.00056 -0.00078 0.73877 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000797 0.001800 YES RMS Displacement 0.000214 0.001200 YES Predicted change in Energy=-5.151971D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5346 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5372 -DE/DX = 0.0 ! ! R3 R(1,10) 1.1071 -DE/DX = 0.0 ! ! R4 R(1,11) 1.1047 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5372 -DE/DX = 0.0 ! ! R6 R(2,8) 1.1071 -DE/DX = 0.0 ! ! R7 R(2,9) 1.1047 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5008 -DE/DX = 0.0 ! ! R9 R(3,7) 1.1079 -DE/DX = 0.0 ! ! R10 R(3,16) 1.1104 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3369 -DE/DX = 0.0 ! ! R12 R(4,12) 1.0885 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5008 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0886 -DE/DX = 0.0 ! ! R15 R(6,14) 1.1104 -DE/DX = 0.0 ! ! R16 R(6,15) 1.1079 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.8788 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.6093 -DE/DX = 0.0 ! ! A3 A(2,1,11) 110.2752 -DE/DX = 0.0 ! ! A4 A(6,1,10) 109.5338 -DE/DX = 0.0 ! ! A5 A(6,1,11) 110.0955 -DE/DX = 0.0 ! ! A6 A(10,1,11) 106.342 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.8786 -DE/DX = 0.0 ! ! A8 A(1,2,8) 109.6088 -DE/DX = 0.0 ! ! A9 A(1,2,9) 110.2757 -DE/DX = 0.0 ! ! A10 A(3,2,8) 109.5335 -DE/DX = 0.0 ! ! A11 A(3,2,9) 110.0959 -DE/DX = 0.0 ! ! A12 A(8,2,9) 106.3421 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.5035 -DE/DX = 0.0 ! ! A14 A(2,3,7) 109.6943 -DE/DX = 0.0 ! ! A15 A(2,3,16) 109.8265 -DE/DX = 0.0 ! ! A16 A(4,3,7) 110.044 -DE/DX = 0.0 ! ! A17 A(4,3,16) 108.6212 -DE/DX = 0.0 ! ! A18 A(7,3,16) 105.9344 -DE/DX = 0.0 ! ! A19 A(3,4,5) 123.4107 -DE/DX = 0.0 ! ! A20 A(3,4,12) 114.9329 -DE/DX = 0.0 ! ! A21 A(5,4,12) 121.6497 -DE/DX = 0.0 ! ! A22 A(4,5,6) 123.4113 -DE/DX = 0.0 ! ! A23 A(4,5,13) 121.6495 -DE/DX = 0.0 ! ! A24 A(6,5,13) 114.9323 -DE/DX = 0.0 ! ! A25 A(1,6,5) 112.5046 -DE/DX = 0.0 ! ! A26 A(1,6,14) 109.8263 -DE/DX = 0.0 ! ! A27 A(1,6,15) 109.6941 -DE/DX = 0.0 ! ! A28 A(5,6,14) 108.6216 -DE/DX = 0.0 ! ! A29 A(5,6,15) 110.043 -DE/DX = 0.0 ! ! A30 A(14,6,15) 105.9343 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -59.3299 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 61.7194 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) 178.4655 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 61.7203 -DE/DX = 0.0 ! ! D5 D(10,1,2,8) -177.2304 -DE/DX = 0.0 ! ! D6 D(10,1,2,9) -60.4843 -DE/DX = 0.0 ! ! D7 D(11,1,2,3) 178.4663 -DE/DX = 0.0 ! ! D8 D(11,1,2,8) -60.4844 -DE/DX = 0.0 ! ! D9 D(11,1,2,9) 56.2617 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 44.2189 -DE/DX = 0.0 ! ! D11 D(2,1,6,14) -76.8983 -DE/DX = 0.0 ! ! D12 D(2,1,6,15) 167.0605 -DE/DX = 0.0 ! ! D13 D(10,1,6,5) -76.8759 -DE/DX = 0.0 ! ! D14 D(10,1,6,14) 162.0069 -DE/DX = 0.0 ! ! D15 D(10,1,6,15) 45.9658 -DE/DX = 0.0 ! ! D16 D(11,1,6,5) 166.5274 -DE/DX = 0.0 ! ! D17 D(11,1,6,14) 45.4102 -DE/DX = 0.0 ! ! D18 D(11,1,6,15) -70.6309 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 44.2246 -DE/DX = 0.0 ! ! D20 D(1,2,3,7) 167.067 -DE/DX = 0.0 ! ! D21 D(1,2,3,16) -76.8917 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) -76.8692 -DE/DX = 0.0 ! ! D23 D(8,2,3,7) 45.9732 -DE/DX = 0.0 ! ! D24 D(8,2,3,16) 162.0146 -DE/DX = 0.0 ! ! D25 D(9,2,3,4) 166.5339 -DE/DX = 0.0 ! ! D26 D(9,2,3,7) -70.6237 -DE/DX = 0.0 ! ! D27 D(9,2,3,16) 45.4177 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -15.9319 -DE/DX = 0.0 ! ! D29 D(2,3,4,12) 164.9984 -DE/DX = 0.0 ! ! D30 D(7,3,4,5) -138.5778 -DE/DX = 0.0 ! ! D31 D(7,3,4,12) 42.3524 -DE/DX = 0.0 ! ! D32 D(16,3,4,5) 105.8713 -DE/DX = 0.0 ! ! D33 D(16,3,4,12) -73.1985 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) 1.4781 -DE/DX = 0.0 ! ! D35 D(3,4,5,13) -179.5281 -DE/DX = 0.0 ! ! D36 D(12,4,5,6) -179.5128 -DE/DX = 0.0 ! ! D37 D(12,4,5,13) -0.519 -DE/DX = 0.0 ! ! D38 D(4,5,6,1) -15.9261 -DE/DX = 0.0 ! ! D39 D(4,5,6,14) 105.8778 -DE/DX = 0.0 ! ! D40 D(4,5,6,15) -138.5717 -DE/DX = 0.0 ! ! D41 D(13,5,6,1) 165.0185 -DE/DX = 0.0 ! ! D42 D(13,5,6,14) -73.1777 -DE/DX = 0.0 ! ! D43 D(13,5,6,15) 42.3729 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.657169 -1.684947 -0.233276 2 6 0 -2.122623 -1.681256 -0.242042 3 6 0 -1.578539 -0.244592 -0.296163 4 6 0 -2.299035 0.678238 0.642759 5 6 0 -3.478103 0.386488 1.201426 6 6 0 -4.199966 -0.910228 0.978392 7 1 0 -0.494250 -0.247154 -0.068561 8 1 0 -1.744674 -2.186174 0.667805 9 1 0 -1.743306 -2.263382 -1.100864 10 1 0 -4.035153 -1.224689 -1.166496 11 1 0 -4.037423 -2.722063 -0.222030 12 1 0 -1.796717 1.625499 0.830674 13 1 0 -3.979300 1.081027 1.873260 14 1 0 -4.106226 -1.530370 1.894681 15 1 0 -5.284125 -0.723565 0.847044 16 1 0 -1.672519 0.155100 -1.327844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534575 0.000000 3 C 2.529680 1.537192 0.000000 4 C 2.862972 2.526105 1.500768 0.000000 5 C 2.526119 2.862951 2.499876 1.336948 0.000000 6 C 1.537192 2.529684 2.989890 2.499882 1.500767 7 H 3.478281 2.176774 1.107923 2.149320 3.304202 8 H 2.172742 1.107072 2.174069 2.917670 3.147716 9 H 2.179488 1.104685 2.179497 3.464417 3.915594 10 H 1.107072 2.172749 2.784424 3.147799 2.917747 11 H 1.104685 2.179481 3.491342 3.915597 3.464413 12 H 3.943644 3.491642 2.194221 1.088550 2.121242 13 H 3.491686 3.943597 3.496758 2.121241 1.088551 14 H 2.180309 2.919423 3.583605 3.116280 2.132953 15 H 2.176772 3.478272 3.907391 3.304171 2.149307 16 H 2.919364 2.180312 1.110383 2.132949 3.116228 6 7 8 9 10 6 C 0.000000 7 H 3.907443 0.000000 8 H 2.784414 2.421899 0.000000 9 H 3.491348 2.586691 1.770354 0.000000 10 H 2.174073 3.833931 3.087944 2.517092 0.000000 11 H 2.179491 4.324674 2.517077 2.499142 1.770353 12 H 3.496761 2.451912 3.815506 4.342476 4.137977 13 H 2.194214 4.204795 4.137786 5.003014 3.815699 14 H 1.110382 4.306661 2.740844 3.885098 3.077221 15 H 1.107924 4.899817 3.833936 4.324672 2.421859 16 H 3.583522 1.770853 3.077236 2.430141 2.740782 11 12 13 14 15 11 H 0.000000 12 H 5.003024 0.000000 13 H 4.342477 2.479335 0.000000 14 H 2.430088 4.052833 2.614568 0.000000 15 H 2.586732 4.204805 2.451987 1.770854 0.000000 16 H 3.885056 2.614708 4.052856 4.375889 4.306494 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 0.700998 -1.193709 0.312085 2 6 0 -0.700886 -1.193751 -0.312129 3 6 0 -1.490560 0.054207 0.114456 4 6 0 -0.667093 1.306900 0.043969 5 6 0 0.666960 1.306962 -0.043950 6 6 0 1.490559 0.054356 -0.114398 7 1 0 -2.394656 0.158034 -0.517463 8 1 0 -0.616209 -1.218899 -1.415671 9 1 0 -1.249288 -2.107619 -0.021562 10 1 0 0.616334 -1.218968 1.415625 11 1 0 1.249484 -2.107499 0.021429 12 1 0 -1.236821 2.233517 0.085581 13 1 0 1.236581 2.233634 -0.085837 14 1 0 1.858499 -0.070026 -1.154637 15 1 0 2.394584 0.158275 0.517611 16 1 0 -1.858385 -0.070237 1.154729 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7117054 4.5411892 2.5448724 ********************************************************************** 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 -- -1.07421 -0.94994 -0.94373 -0.78957 -0.76555 Alpha occ. eigenvalues -- -0.64368 -0.61395 -0.55264 -0.52877 -0.50813 Alpha occ. eigenvalues -- -0.48656 -0.47825 -0.47269 -0.41843 -0.41194 Alpha occ. eigenvalues -- -0.40130 -0.34560 Alpha virt. eigenvalues -- 0.05574 0.15170 0.15377 0.16945 0.17366 Alpha virt. eigenvalues -- 0.18257 0.20905 0.21340 0.21869 0.22412 Alpha virt. eigenvalues -- 0.22838 0.23395 0.23761 0.23943 0.24170 Alpha virt. eigenvalues -- 0.24414 0.24683 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.245269 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.245269 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.256198 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156637 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.156636 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.256198 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 0.867458 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867550 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.877966 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867550 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.877967 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867976 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 0.867977 0.000000 0.000000 0.000000 14 H 0.000000 0.860947 0.000000 0.000000 15 H 0.000000 0.000000 0.867456 0.000000 16 H 0.000000 0.000000 0.000000 0.860945 Mulliken charges: 1 1 C -0.245269 2 C -0.245269 3 C -0.256198 4 C -0.156637 5 C -0.156636 6 C -0.256198 7 H 0.132542 8 H 0.132450 9 H 0.122034 10 H 0.132450 11 H 0.122033 12 H 0.132024 13 H 0.132023 14 H 0.139053 15 H 0.132544 16 H 0.139055 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009214 2 C 0.009215 3 C 0.015399 4 C -0.024613 5 C -0.024613 6 C 0.015399 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.3716 Z= -0.0002 Tot= 0.3716 N-N= 1.464431613651D+02 E-N=-2.509609269583D+02 KE=-2.116786407552D+01 1|1| IMPERIAL COLLEGE-CHWS-278|FOpt|RPM6|ZDO|C6H10|RS5215|14-Nov-2017| 0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Car d Required||0,1|C,-3.6571687175,-1.6849470814,-0.2332762562|C,-2.12262 28105,-1.6812560622,-0.2420417737|C,-1.5785389579,-0.2445918843,-0.296 163305|C,-2.2990348277,0.6782378045,0.6427589883|C,-3.4781031775,0.386 48795,1.2014257533|C,-4.1999660617,-0.9102275142,0.9783920572|H,-0.494 2497806,-0.2471538861,-0.0685605943|H,-1.744674466,-2.1861737228,0.667 8047648|H,-1.7433058723,-2.2633824582,-1.1008639319|H,-4.0351525452,-1 .2246888739,-1.1664955761|H,-4.0374226875,-2.7220630521,-0.2220302853| H,-1.7967169354,1.6254994799,0.8306743025|H,-3.9792998617,1.0810266649 ,1.8732596455|H,-4.1062260112,-1.5303704804,1.8946805248|H,-5.28412521 3,-0.7235648295,0.84704416|H,-1.6725191143,0.1550997459,-1.3278435539| |Version=EM64W-G09RevD.01|State=1-A|HF=-0.006185|RMSD=4.033e-009|RMSF= 2.647e-005|Dipole=-0.0000635,-0.1295601,-0.0677544|PG=C01 [X(C6H10)]|| @ WE HAVE LEFT UNDONE THOSE THINGS WHICH WE OUGHT TO HAVE DONE, AND WE HAVE DONE THOSE THINGS WHICH WE OUGHT NOT TO HAVE DONE. BOOK OF COMMON PRAYER Job cpu time: 0 days 0 hours 0 minutes 44.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 11:17:41 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=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: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\cyclohexene opt pm6 try 2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.6571687175,-1.6849470814,-0.2332762562 C,0,-2.1226228105,-1.6812560622,-0.2420417737 C,0,-1.5785389579,-0.2445918843,-0.296163305 C,0,-2.2990348277,0.6782378045,0.6427589883 C,0,-3.4781031775,0.38648795,1.2014257533 C,0,-4.1999660617,-0.9102275142,0.9783920572 H,0,-0.4942497806,-0.2471538861,-0.0685605943 H,0,-1.744674466,-2.1861737228,0.6678047648 H,0,-1.7433058723,-2.2633824582,-1.1008639319 H,0,-4.0351525452,-1.2246888739,-1.1664955761 H,0,-4.0374226875,-2.7220630521,-0.2220302853 H,0,-1.7967169354,1.6254994799,0.8306743025 H,0,-3.9792998617,1.0810266649,1.8732596455 H,0,-4.1062260112,-1.5303704804,1.8946805248 H,0,-5.284125213,-0.7235648295,0.84704416 H,0,-1.6725191143,0.1550997459,-1.3278435539 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5346 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5372 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.1071 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.1047 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5372 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.1071 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.1047 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5008 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.1079 calculate D2E/DX2 analytically ! ! R10 R(3,16) 1.1104 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.3369 calculate D2E/DX2 analytically ! ! R12 R(4,12) 1.0885 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.5008 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.0886 calculate D2E/DX2 analytically ! ! R15 R(6,14) 1.1104 calculate D2E/DX2 analytically ! ! R16 R(6,15) 1.1079 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 110.8788 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 109.6093 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 110.2752 calculate D2E/DX2 analytically ! ! A4 A(6,1,10) 109.5338 calculate D2E/DX2 analytically ! ! A5 A(6,1,11) 110.0955 calculate D2E/DX2 analytically ! ! A6 A(10,1,11) 106.342 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.8786 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 109.6088 calculate D2E/DX2 analytically ! ! A9 A(1,2,9) 110.2757 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 109.5335 calculate D2E/DX2 analytically ! ! A11 A(3,2,9) 110.0959 calculate D2E/DX2 analytically ! ! A12 A(8,2,9) 106.3421 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 112.5035 calculate D2E/DX2 analytically ! ! A14 A(2,3,7) 109.6943 calculate D2E/DX2 analytically ! ! A15 A(2,3,16) 109.8265 calculate D2E/DX2 analytically ! ! A16 A(4,3,7) 110.044 calculate D2E/DX2 analytically ! ! A17 A(4,3,16) 108.6212 calculate D2E/DX2 analytically ! ! A18 A(7,3,16) 105.9344 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 123.4107 calculate D2E/DX2 analytically ! ! A20 A(3,4,12) 114.9329 calculate D2E/DX2 analytically ! ! A21 A(5,4,12) 121.6497 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 123.4113 calculate D2E/DX2 analytically ! ! A23 A(4,5,13) 121.6495 calculate D2E/DX2 analytically ! ! A24 A(6,5,13) 114.9323 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 112.5046 calculate D2E/DX2 analytically ! ! A26 A(1,6,14) 109.8263 calculate D2E/DX2 analytically ! ! A27 A(1,6,15) 109.6941 calculate D2E/DX2 analytically ! ! A28 A(5,6,14) 108.6216 calculate D2E/DX2 analytically ! ! A29 A(5,6,15) 110.043 calculate D2E/DX2 analytically ! ! A30 A(14,6,15) 105.9343 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -59.3299 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 61.7194 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,9) 178.4655 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) 61.7203 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,8) -177.2304 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,9) -60.4843 calculate D2E/DX2 analytically ! ! D7 D(11,1,2,3) 178.4663 calculate D2E/DX2 analytically ! ! D8 D(11,1,2,8) -60.4844 calculate D2E/DX2 analytically ! ! D9 D(11,1,2,9) 56.2617 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 44.2189 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,14) -76.8983 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,15) 167.0605 calculate D2E/DX2 analytically ! ! D13 D(10,1,6,5) -76.8759 calculate D2E/DX2 analytically ! ! D14 D(10,1,6,14) 162.0069 calculate D2E/DX2 analytically ! ! D15 D(10,1,6,15) 45.9658 calculate D2E/DX2 analytically ! ! D16 D(11,1,6,5) 166.5274 calculate D2E/DX2 analytically ! ! D17 D(11,1,6,14) 45.4102 calculate D2E/DX2 analytically ! ! D18 D(11,1,6,15) -70.6309 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 44.2246 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,7) 167.067 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,16) -76.8917 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,4) -76.8692 calculate D2E/DX2 analytically ! ! D23 D(8,2,3,7) 45.9732 calculate D2E/DX2 analytically ! ! D24 D(8,2,3,16) 162.0146 calculate D2E/DX2 analytically ! ! D25 D(9,2,3,4) 166.5339 calculate D2E/DX2 analytically ! ! D26 D(9,2,3,7) -70.6237 calculate D2E/DX2 analytically ! ! D27 D(9,2,3,16) 45.4177 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) -15.9319 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,12) 164.9984 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,5) -138.5778 calculate D2E/DX2 analytically ! ! D31 D(7,3,4,12) 42.3524 calculate D2E/DX2 analytically ! ! D32 D(16,3,4,5) 105.8713 calculate D2E/DX2 analytically ! ! D33 D(16,3,4,12) -73.1985 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,6) 1.4781 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,13) -179.5281 calculate D2E/DX2 analytically ! ! D36 D(12,4,5,6) -179.5128 calculate D2E/DX2 analytically ! ! D37 D(12,4,5,13) -0.519 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,1) -15.9261 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,14) 105.8778 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,15) -138.5717 calculate D2E/DX2 analytically ! ! D41 D(13,5,6,1) 165.0185 calculate D2E/DX2 analytically ! ! D42 D(13,5,6,14) -73.1777 calculate D2E/DX2 analytically ! ! D43 D(13,5,6,15) 42.3729 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 -3.657169 -1.684947 -0.233276 2 6 0 -2.122623 -1.681256 -0.242042 3 6 0 -1.578539 -0.244592 -0.296163 4 6 0 -2.299035 0.678238 0.642759 5 6 0 -3.478103 0.386488 1.201426 6 6 0 -4.199966 -0.910228 0.978392 7 1 0 -0.494250 -0.247154 -0.068561 8 1 0 -1.744674 -2.186174 0.667805 9 1 0 -1.743306 -2.263382 -1.100864 10 1 0 -4.035153 -1.224689 -1.166496 11 1 0 -4.037423 -2.722063 -0.222030 12 1 0 -1.796717 1.625499 0.830674 13 1 0 -3.979300 1.081027 1.873260 14 1 0 -4.106226 -1.530370 1.894681 15 1 0 -5.284125 -0.723565 0.847044 16 1 0 -1.672519 0.155100 -1.327844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534575 0.000000 3 C 2.529680 1.537192 0.000000 4 C 2.862972 2.526105 1.500768 0.000000 5 C 2.526119 2.862951 2.499876 1.336948 0.000000 6 C 1.537192 2.529684 2.989890 2.499882 1.500767 7 H 3.478281 2.176774 1.107923 2.149320 3.304202 8 H 2.172742 1.107072 2.174069 2.917670 3.147716 9 H 2.179488 1.104685 2.179497 3.464417 3.915594 10 H 1.107072 2.172749 2.784424 3.147799 2.917747 11 H 1.104685 2.179481 3.491342 3.915597 3.464413 12 H 3.943644 3.491642 2.194221 1.088550 2.121242 13 H 3.491686 3.943597 3.496758 2.121241 1.088551 14 H 2.180309 2.919423 3.583605 3.116280 2.132953 15 H 2.176772 3.478272 3.907391 3.304171 2.149307 16 H 2.919364 2.180312 1.110383 2.132949 3.116228 6 7 8 9 10 6 C 0.000000 7 H 3.907443 0.000000 8 H 2.784414 2.421899 0.000000 9 H 3.491348 2.586691 1.770354 0.000000 10 H 2.174073 3.833931 3.087944 2.517092 0.000000 11 H 2.179491 4.324674 2.517077 2.499142 1.770353 12 H 3.496761 2.451912 3.815506 4.342476 4.137977 13 H 2.194214 4.204795 4.137786 5.003014 3.815699 14 H 1.110382 4.306661 2.740844 3.885098 3.077221 15 H 1.107924 4.899817 3.833936 4.324672 2.421859 16 H 3.583522 1.770853 3.077236 2.430141 2.740782 11 12 13 14 15 11 H 0.000000 12 H 5.003024 0.000000 13 H 4.342477 2.479335 0.000000 14 H 2.430088 4.052833 2.614568 0.000000 15 H 2.586732 4.204805 2.451987 1.770854 0.000000 16 H 3.885056 2.614708 4.052856 4.375889 4.306494 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 0.700998 -1.193709 0.312085 2 6 0 -0.700886 -1.193751 -0.312129 3 6 0 -1.490560 0.054207 0.114456 4 6 0 -0.667093 1.306900 0.043969 5 6 0 0.666960 1.306962 -0.043950 6 6 0 1.490559 0.054356 -0.114398 7 1 0 -2.394656 0.158034 -0.517463 8 1 0 -0.616209 -1.218899 -1.415671 9 1 0 -1.249288 -2.107619 -0.021562 10 1 0 0.616334 -1.218968 1.415625 11 1 0 1.249484 -2.107499 0.021429 12 1 0 -1.236821 2.233517 0.085581 13 1 0 1.236581 2.233634 -0.085837 14 1 0 1.858499 -0.070026 -1.154637 15 1 0 2.394584 0.158275 0.517611 16 1 0 -1.858385 -0.070237 1.154729 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7117054 4.5411892 2.5448724 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 146.4431613651 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: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\cyclohexene opt pm6 try 2.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) = -0.618503334746E-02 A.U. after 2 cycles NFock= 1 Conv=0.48D-09 -V/T= 0.9997 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=2.68D-01 Max=3.40D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.61D-02 Max=1.87D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=7.25D-03 Max=5.60D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.36D-04 Max=4.58D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.06D-04 Max=5.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.71D-05 Max=8.41D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.22D-06 Max=1.09D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=2.72D-07 Max=1.30D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=3.18D-08 Max=1.37D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.00D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 42.70 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 -- -1.07421 -0.94994 -0.94373 -0.78957 -0.76555 Alpha occ. eigenvalues -- -0.64368 -0.61395 -0.55264 -0.52877 -0.50813 Alpha occ. eigenvalues -- -0.48656 -0.47825 -0.47269 -0.41843 -0.41194 Alpha occ. eigenvalues -- -0.40130 -0.34560 Alpha virt. eigenvalues -- 0.05574 0.15170 0.15377 0.16945 0.17366 Alpha virt. eigenvalues -- 0.18257 0.20905 0.21340 0.21869 0.22412 Alpha virt. eigenvalues -- 0.22838 0.23395 0.23761 0.23943 0.24170 Alpha virt. eigenvalues -- 0.24414 0.24683 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.245269 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.245269 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.256198 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156637 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.156636 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.256198 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 0.867458 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867550 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.877966 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867550 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.877967 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867976 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 0.867977 0.000000 0.000000 0.000000 14 H 0.000000 0.860947 0.000000 0.000000 15 H 0.000000 0.000000 0.867456 0.000000 16 H 0.000000 0.000000 0.000000 0.860945 Mulliken charges: 1 1 C -0.245269 2 C -0.245269 3 C -0.256198 4 C -0.156637 5 C -0.156636 6 C -0.256198 7 H 0.132542 8 H 0.132450 9 H 0.122034 10 H 0.132450 11 H 0.122033 12 H 0.132024 13 H 0.132023 14 H 0.139053 15 H 0.132544 16 H 0.139055 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009214 2 C 0.009215 3 C 0.015399 4 C -0.024613 5 C -0.024613 6 C 0.015399 APT charges: 1 1 C -0.217296 2 C -0.217297 3 C -0.292183 4 C -0.129091 5 C -0.129084 6 C -0.292188 7 H 0.134532 8 H 0.117547 9 H 0.113936 10 H 0.117547 11 H 0.113935 12 H 0.139647 13 H 0.139645 14 H 0.132892 15 H 0.134536 16 H 0.132895 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.014186 2 C 0.014186 3 C -0.024756 4 C 0.010556 5 C 0.010560 6 C -0.024761 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.3716 Z= -0.0002 Tot= 0.3716 N-N= 1.464431613651D+02 E-N=-2.509609269571D+02 KE=-2.116786407619D+01 Exact polarizability: 59.571 0.001 39.688 -2.189 -0.001 28.850 Approx polarizability: 42.264 0.001 26.398 -1.780 -0.001 20.189 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.3231 -4.9697 -3.9640 0.0071 0.0087 0.0813 Low frequencies --- 119.2331 243.5588 343.2589 Diagonal vibrational polarizability: 3.6317718 1.9682880 6.5561159 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 -- 119.2331 243.5588 343.2589 Red. masses -- 1.7420 1.7373 1.8424 Frc consts -- 0.0146 0.0607 0.1279 IR Inten -- 0.8595 0.2428 0.0134 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.06 0.06 -0.05 -0.13 0.01 0.01 -0.02 2 6 0.01 -0.04 0.06 -0.06 -0.05 0.13 -0.01 0.01 0.02 3 6 -0.02 0.01 -0.14 -0.01 0.04 -0.05 -0.05 0.01 -0.04 4 6 0.02 0.00 0.09 0.00 0.02 -0.06 0.01 -0.02 0.18 5 6 0.02 0.00 0.09 0.00 0.02 0.06 -0.01 -0.02 -0.18 6 6 -0.02 -0.01 -0.14 0.01 0.04 0.05 0.05 0.01 0.04 7 1 0.15 0.05 -0.38 0.05 0.01 -0.16 0.13 0.12 -0.29 8 1 0.02 -0.21 0.06 -0.25 -0.32 0.12 -0.01 -0.03 0.02 9 1 0.01 0.00 0.19 -0.04 0.03 0.44 0.01 0.01 0.05 10 1 0.02 0.21 0.06 0.25 -0.32 -0.12 0.01 -0.03 -0.02 11 1 0.01 0.00 0.19 0.04 0.03 -0.44 -0.01 0.01 -0.05 12 1 0.03 0.00 0.26 0.00 0.03 -0.13 0.05 -0.01 0.43 13 1 0.03 0.00 0.26 0.00 0.03 0.13 -0.05 -0.01 -0.43 14 1 -0.30 -0.02 -0.24 0.12 0.15 0.08 0.35 -0.07 0.17 15 1 0.15 -0.05 -0.38 -0.05 0.01 0.16 -0.13 0.12 0.29 16 1 -0.30 0.02 -0.24 -0.12 0.15 -0.08 -0.35 -0.07 -0.17 4 5 6 A A A Frequencies -- 469.4450 480.1095 672.2023 Red. masses -- 2.7732 4.2418 1.7015 Frc consts -- 0.3601 0.5761 0.4530 IR Inten -- 7.2785 0.2505 43.4597 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.16 0.06 -0.04 -0.17 0.05 0.03 0.01 -0.03 2 6 0.14 0.16 0.06 0.04 -0.17 -0.05 0.03 -0.01 -0.03 3 6 -0.05 0.09 -0.01 0.27 0.00 -0.04 0.05 0.05 -0.04 4 6 -0.11 0.10 -0.01 0.01 0.19 0.08 -0.09 0.12 0.00 5 6 -0.11 -0.10 -0.01 -0.01 0.19 -0.08 -0.09 -0.12 0.00 6 6 -0.05 -0.09 -0.01 -0.27 0.00 0.04 0.05 -0.05 -0.04 7 1 0.04 -0.04 -0.17 0.24 0.02 -0.01 -0.11 -0.07 0.20 8 1 0.31 0.38 0.05 0.07 -0.29 -0.04 -0.10 -0.28 -0.02 9 1 0.05 0.13 -0.22 -0.13 -0.04 0.01 0.00 0.09 0.27 10 1 0.31 -0.38 0.05 -0.07 -0.29 0.04 -0.10 0.28 -0.01 11 1 0.05 -0.13 -0.22 0.13 -0.04 -0.01 0.00 -0.09 0.27 12 1 -0.03 0.14 -0.05 -0.12 0.09 0.24 -0.01 0.14 0.31 13 1 -0.03 -0.14 -0.05 0.12 0.09 -0.24 -0.01 -0.14 0.31 14 1 -0.20 -0.09 -0.08 -0.32 -0.07 0.03 0.34 -0.01 0.08 15 1 0.04 0.04 -0.17 -0.24 0.02 0.01 -0.11 0.07 0.20 16 1 -0.20 0.09 -0.08 0.32 -0.07 -0.03 0.34 0.01 0.08 7 8 9 A A A Frequencies -- 764.0010 806.1510 918.5232 Red. masses -- 1.3110 1.3468 2.3143 Frc consts -- 0.4508 0.5157 1.1504 IR Inten -- 31.3206 6.5457 18.4933 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.05 0.01 0.04 0.06 -0.09 0.13 0.04 2 6 0.01 -0.01 -0.05 -0.01 0.04 -0.05 -0.09 -0.13 0.04 3 6 0.03 0.02 0.03 -0.04 0.01 -0.09 0.12 -0.02 0.01 4 6 -0.03 0.05 0.07 0.00 -0.03 0.02 -0.05 0.12 -0.01 5 6 -0.03 -0.05 0.07 0.00 -0.03 -0.02 -0.05 -0.12 -0.01 6 6 0.03 -0.02 0.03 0.04 0.01 0.09 0.12 0.02 0.01 7 1 0.13 0.08 -0.11 -0.25 0.03 0.27 0.23 -0.03 -0.17 8 1 -0.15 -0.16 -0.04 -0.05 -0.29 -0.03 0.17 0.21 0.02 9 1 0.03 0.04 0.17 0.01 0.11 0.25 -0.10 -0.24 -0.44 10 1 -0.15 0.16 -0.04 0.05 -0.29 0.03 0.17 -0.21 0.02 11 1 0.03 -0.04 0.17 -0.01 0.11 -0.25 -0.10 0.24 -0.44 12 1 -0.05 0.07 -0.57 0.05 -0.01 0.24 -0.02 0.12 0.04 13 1 -0.05 -0.07 -0.57 -0.05 -0.01 -0.24 -0.02 -0.12 0.04 14 1 -0.13 0.11 -0.05 -0.33 -0.10 -0.06 -0.01 -0.07 -0.03 15 1 0.13 -0.08 -0.11 0.25 0.03 -0.27 0.23 0.03 -0.17 16 1 -0.13 -0.11 -0.05 0.33 -0.10 0.06 -0.01 0.07 -0.03 10 11 12 A A A Frequencies -- 929.2066 942.4539 960.7652 Red. masses -- 1.6651 1.5033 1.9399 Frc consts -- 0.8471 0.7867 1.0550 IR Inten -- 5.9409 4.4469 0.6179 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.10 -0.03 -0.02 0.01 0.05 -0.07 0.10 -0.05 2 6 -0.07 -0.10 0.03 -0.02 -0.01 0.05 0.07 0.10 0.05 3 6 -0.08 0.03 -0.03 -0.03 0.00 -0.11 0.09 -0.04 0.01 4 6 -0.01 0.05 -0.06 0.02 -0.01 0.08 0.00 -0.05 -0.11 5 6 0.01 0.05 0.06 0.02 0.01 0.08 0.00 -0.05 0.11 6 6 0.08 0.03 0.03 -0.03 0.00 -0.11 -0.09 -0.04 -0.01 7 1 -0.15 -0.03 0.09 -0.22 0.03 0.22 0.15 -0.23 -0.14 8 1 0.05 0.20 0.02 0.34 -0.02 0.06 -0.02 0.07 0.02 9 1 -0.11 -0.14 -0.29 -0.13 0.01 -0.14 0.15 0.05 0.12 10 1 -0.05 0.20 -0.02 0.34 0.02 0.06 0.02 0.07 -0.02 11 1 0.11 -0.14 0.29 -0.13 -0.01 -0.14 -0.15 0.05 -0.12 12 1 0.05 0.06 0.48 0.00 0.00 -0.34 -0.01 -0.09 0.54 13 1 -0.05 0.06 -0.48 0.00 0.00 -0.34 0.01 -0.09 -0.54 14 1 -0.05 0.20 -0.04 0.32 0.10 0.03 0.02 0.12 0.01 15 1 0.15 -0.03 -0.09 -0.22 -0.03 0.22 -0.15 -0.23 0.14 16 1 0.05 0.20 0.04 0.32 -0.10 0.03 -0.02 0.12 -0.01 13 14 15 A A A Frequencies -- 995.0776 1028.0007 1071.6926 Red. masses -- 1.9158 2.1207 2.0041 Frc consts -- 1.1177 1.3204 1.3562 IR Inten -- 15.7915 9.1510 0.9122 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.10 0.02 -0.06 0.01 -0.03 0.02 -0.02 0.12 2 6 -0.05 0.10 0.02 0.06 0.01 0.03 -0.02 -0.02 -0.12 3 6 0.14 -0.02 -0.02 -0.10 -0.10 -0.01 -0.05 -0.01 0.11 4 6 -0.05 -0.08 0.00 -0.04 0.15 0.03 -0.02 0.05 -0.11 5 6 -0.05 0.08 0.00 0.04 0.15 -0.03 0.02 0.05 0.11 6 6 0.14 0.02 -0.02 0.10 -0.10 0.01 0.05 -0.01 -0.11 7 1 0.15 -0.01 -0.09 -0.13 -0.42 0.02 0.09 0.30 -0.07 8 1 0.04 -0.05 0.02 -0.03 -0.02 0.01 -0.08 -0.28 -0.08 9 1 -0.41 0.30 0.05 0.36 -0.17 0.09 -0.01 0.04 0.13 10 1 0.04 0.05 0.02 0.03 -0.02 -0.01 0.08 -0.28 0.08 11 1 -0.41 -0.30 0.05 -0.36 -0.17 -0.09 0.01 0.04 -0.13 12 1 -0.32 -0.23 0.03 -0.24 0.01 -0.03 -0.01 0.04 0.21 13 1 -0.32 0.23 0.03 0.24 0.01 0.03 0.01 0.04 -0.21 14 1 0.04 0.03 -0.03 0.05 -0.17 0.01 0.29 -0.33 0.06 15 1 0.15 0.01 -0.09 0.13 -0.42 -0.02 -0.09 0.30 0.07 16 1 0.04 -0.03 -0.03 -0.05 -0.17 -0.01 -0.29 -0.33 -0.06 16 17 18 A A A Frequencies -- 1108.8469 1122.2448 1156.1684 Red. masses -- 1.1195 1.2309 1.1447 Frc consts -- 0.8110 0.9134 0.9016 IR Inten -- 4.2303 1.7864 0.9637 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.07 0.02 -0.02 0.00 0.01 0.03 2 6 -0.01 0.01 0.00 -0.07 0.02 0.02 0.00 -0.01 0.03 3 6 0.02 0.01 -0.04 0.04 -0.03 -0.05 0.03 0.05 -0.03 4 6 0.00 -0.02 0.05 0.01 0.00 -0.01 -0.03 -0.03 -0.01 5 6 0.00 0.02 0.05 -0.01 0.00 0.01 -0.03 0.03 -0.01 6 6 0.02 -0.01 -0.04 -0.04 -0.03 0.05 0.03 -0.05 -0.03 7 1 -0.03 -0.35 -0.02 0.02 0.37 0.04 0.01 0.48 0.07 8 1 -0.26 0.18 -0.02 -0.27 0.24 -0.01 -0.17 0.19 0.01 9 1 0.13 -0.07 0.01 0.32 -0.22 -0.03 0.28 -0.16 0.02 10 1 -0.26 -0.18 -0.02 0.27 0.24 0.01 -0.17 -0.19 0.01 11 1 0.13 0.07 0.01 -0.32 -0.22 0.03 0.28 0.16 0.02 12 1 -0.09 -0.06 -0.11 -0.14 -0.10 0.01 -0.23 -0.14 0.02 13 1 -0.09 0.06 -0.11 0.14 -0.10 -0.01 -0.23 0.14 0.02 14 1 0.08 -0.46 0.05 -0.09 -0.17 0.04 0.10 0.05 -0.01 15 1 -0.03 0.35 -0.02 -0.02 0.37 -0.04 0.01 -0.48 0.07 16 1 0.08 0.46 0.05 0.09 -0.17 -0.04 0.10 -0.05 -0.01 19 20 21 A A A Frequencies -- 1168.7618 1184.4630 1193.2718 Red. masses -- 1.2399 1.4385 1.3885 Frc consts -- 0.9979 1.1891 1.1648 IR Inten -- 0.1139 1.4599 0.1902 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.05 -0.08 -0.02 -0.10 0.03 0.06 -0.06 2 6 0.05 -0.04 -0.05 0.08 -0.02 0.10 0.03 -0.06 -0.06 3 6 -0.01 0.04 0.02 -0.01 0.03 -0.01 -0.02 0.07 0.05 4 6 0.01 -0.02 0.01 0.00 0.00 -0.02 -0.02 -0.04 0.01 5 6 -0.01 -0.02 -0.01 0.00 0.00 0.02 -0.02 0.04 0.01 6 6 0.01 0.04 -0.02 0.01 0.03 0.01 -0.02 -0.07 0.05 7 1 0.03 -0.01 -0.04 -0.01 0.16 0.04 0.03 0.17 -0.01 8 1 -0.15 -0.04 -0.06 0.22 0.04 0.09 0.36 -0.25 -0.02 9 1 0.42 -0.23 0.07 0.04 -0.04 -0.04 -0.07 0.02 -0.04 10 1 0.15 -0.04 0.06 -0.22 0.04 -0.09 0.36 0.25 -0.02 11 1 -0.42 -0.23 -0.07 -0.04 -0.04 0.04 -0.07 -0.02 -0.04 12 1 0.34 0.20 -0.03 0.32 0.20 0.00 -0.17 -0.11 0.01 13 1 -0.34 0.20 0.03 -0.32 0.20 0.00 -0.17 0.11 0.01 14 1 -0.02 0.27 -0.05 -0.07 -0.49 0.04 -0.04 -0.46 0.08 15 1 -0.03 -0.01 0.04 0.01 0.16 -0.04 0.03 -0.17 -0.01 16 1 0.02 0.27 0.05 0.07 -0.49 -0.04 -0.04 0.46 0.08 22 23 24 A A A Frequencies -- 1226.0363 1268.1491 1269.7099 Red. masses -- 1.0651 1.0976 1.1223 Frc consts -- 0.9433 1.0400 1.0660 IR Inten -- 0.9927 58.7043 0.0083 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.03 0.00 0.00 0.00 0.01 0.00 0.00 2 6 0.03 0.00 0.03 0.00 0.00 0.00 -0.01 0.00 0.00 3 6 -0.02 0.00 0.01 0.06 0.01 -0.02 0.07 0.00 -0.02 4 6 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 6 0.02 0.00 -0.01 0.06 -0.01 -0.02 -0.07 0.00 0.02 7 1 0.01 0.31 0.03 -0.26 -0.04 0.41 -0.25 -0.04 0.41 8 1 0.43 -0.20 0.06 -0.01 -0.06 0.00 0.11 0.03 0.00 9 1 0.18 -0.10 0.02 0.01 -0.03 -0.08 0.07 -0.03 0.07 10 1 -0.43 -0.20 -0.06 -0.01 0.06 0.00 -0.11 0.03 0.00 11 1 -0.18 -0.10 -0.02 0.01 0.03 -0.08 -0.07 -0.03 -0.07 12 1 -0.23 -0.15 0.01 -0.03 -0.01 0.00 0.06 0.03 0.00 13 1 0.23 -0.15 -0.01 -0.03 0.01 0.00 -0.06 0.03 0.00 14 1 -0.03 0.23 -0.06 -0.46 -0.03 -0.18 0.45 0.04 0.18 15 1 -0.01 0.31 -0.03 -0.26 0.04 0.41 0.25 -0.04 -0.41 16 1 0.03 0.23 0.06 -0.46 0.03 -0.18 -0.45 0.04 -0.18 25 26 27 A A A Frequencies -- 1283.5584 1288.9986 1293.2501 Red. masses -- 2.0698 1.1013 1.2396 Frc consts -- 2.0091 1.0781 1.2215 IR Inten -- 0.0501 19.3843 8.7590 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.08 0.00 0.03 -0.04 0.04 0.00 0.08 -0.03 2 6 -0.17 0.08 0.00 -0.03 -0.04 -0.04 0.00 -0.08 -0.03 3 6 0.03 -0.10 0.00 -0.01 -0.01 0.00 0.01 0.04 0.00 4 6 0.00 0.03 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 5 6 0.00 0.03 0.00 0.00 0.01 0.00 -0.01 0.02 0.00 6 6 -0.03 -0.10 0.00 0.01 -0.01 0.00 0.01 -0.04 0.00 7 1 0.10 -0.09 -0.12 0.05 -0.02 -0.07 -0.03 -0.10 0.04 8 1 0.33 -0.25 0.05 0.27 0.41 -0.01 0.17 0.48 -0.02 9 1 0.09 -0.10 -0.11 0.04 0.10 0.48 -0.11 0.15 0.41 10 1 -0.33 -0.25 -0.05 -0.27 0.41 0.01 0.17 -0.48 -0.02 11 1 -0.09 -0.10 0.11 -0.04 0.10 -0.48 -0.11 -0.15 0.41 12 1 0.38 0.26 -0.03 0.02 0.02 0.00 0.01 0.00 0.00 13 1 -0.38 0.26 0.03 -0.02 0.02 0.00 0.01 0.00 0.00 14 1 -0.07 0.04 -0.04 -0.07 -0.02 -0.02 -0.06 0.10 -0.04 15 1 -0.10 -0.09 0.12 -0.05 -0.02 0.07 -0.03 0.10 0.04 16 1 0.07 0.04 0.04 0.07 -0.02 0.02 -0.06 -0.10 -0.04 28 29 30 A A A Frequencies -- 1308.1456 1323.8414 1344.8660 Red. masses -- 1.8229 1.2996 1.7435 Frc consts -- 1.8380 1.3419 1.8579 IR Inten -- 11.6736 4.0223 25.1680 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.08 0.03 0.05 0.03 0.01 0.08 -0.01 0.01 2 6 0.08 -0.08 0.03 0.05 -0.03 0.01 -0.08 -0.01 -0.01 3 6 -0.02 0.14 0.01 0.01 -0.07 -0.02 0.02 0.15 0.02 4 6 -0.01 -0.06 0.00 -0.05 -0.04 0.01 0.00 -0.05 0.00 5 6 -0.01 0.06 0.00 -0.05 0.04 0.01 0.00 -0.05 0.00 6 6 -0.02 -0.14 0.01 0.01 0.07 -0.02 -0.02 0.15 -0.02 7 1 -0.01 -0.21 -0.05 -0.01 0.32 0.06 0.03 -0.39 -0.09 8 1 -0.37 -0.07 0.00 -0.21 0.11 -0.01 0.16 -0.12 0.02 9 1 -0.28 0.04 -0.35 -0.27 0.15 -0.04 0.24 -0.19 -0.06 10 1 -0.37 0.07 0.00 -0.21 -0.11 -0.01 -0.16 -0.12 -0.02 11 1 -0.28 -0.04 -0.35 -0.27 -0.15 -0.04 -0.24 -0.19 0.06 12 1 -0.05 -0.06 0.01 0.35 0.22 -0.03 -0.21 -0.17 0.02 13 1 -0.05 0.06 0.01 0.35 -0.22 -0.03 0.21 -0.17 -0.02 14 1 0.05 0.26 -0.02 0.00 -0.24 0.03 -0.02 -0.31 0.03 15 1 -0.01 0.21 -0.05 -0.01 -0.32 0.06 -0.03 -0.39 0.09 16 1 0.05 -0.26 -0.02 0.00 0.24 0.03 0.02 -0.31 -0.03 31 32 33 A A A Frequencies -- 1354.4771 1801.2393 2663.7580 Red. masses -- 2.0070 9.2608 1.0776 Frc consts -- 2.1694 17.7029 4.5051 IR Inten -- 1.0695 0.6475 1.3135 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.04 0.00 0.00 0.00 0.00 0.01 -0.02 -0.03 2 6 0.06 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.02 0.03 3 6 -0.07 -0.09 0.00 -0.06 -0.03 0.00 -0.01 0.01 -0.04 4 6 0.09 0.14 -0.01 0.60 0.07 -0.04 0.00 0.00 0.00 5 6 0.09 -0.14 -0.01 -0.60 0.07 0.04 0.00 0.00 0.00 6 6 -0.07 0.09 0.00 0.06 -0.03 0.00 0.01 0.01 0.04 7 1 -0.05 0.13 0.05 -0.02 -0.19 0.06 0.29 -0.03 0.18 8 1 -0.18 0.11 -0.01 -0.01 0.00 0.00 0.02 -0.02 -0.37 9 1 -0.31 0.18 0.00 -0.03 0.02 0.01 0.14 0.23 -0.06 10 1 -0.18 -0.11 -0.01 0.01 0.00 0.00 -0.02 -0.02 0.37 11 1 -0.31 -0.18 0.00 0.03 0.02 -0.01 -0.14 0.23 0.06 12 1 -0.45 -0.24 0.03 0.10 -0.23 0.00 -0.01 0.01 0.00 13 1 -0.45 0.24 0.03 -0.10 -0.23 0.00 0.01 0.01 0.00 14 1 -0.03 -0.07 0.01 0.04 -0.11 0.07 0.15 -0.05 -0.38 15 1 -0.05 -0.13 0.05 0.02 -0.19 -0.06 -0.29 -0.03 -0.18 16 1 -0.03 0.07 0.01 -0.04 -0.11 -0.07 -0.15 -0.05 0.37 34 35 36 A A A Frequencies -- 2665.6943 2678.0786 2686.6242 Red. masses -- 1.0803 1.0863 1.0897 Frc consts -- 4.5228 4.5902 4.6343 IR Inten -- 26.5167 10.3155 77.7547 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 -0.01 0.02 0.04 -0.02 0.03 0.04 2 6 -0.01 -0.01 0.02 0.01 0.02 -0.04 -0.02 -0.03 0.04 3 6 -0.01 0.01 -0.05 -0.01 0.01 -0.04 0.01 -0.01 0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.01 -0.05 0.01 0.01 0.04 0.01 0.01 0.02 7 1 0.35 -0.03 0.22 0.28 -0.03 0.18 -0.21 0.02 -0.13 8 1 0.01 -0.01 -0.23 -0.02 0.03 0.39 0.02 -0.03 -0.39 9 1 0.10 0.17 -0.04 -0.18 -0.30 0.08 0.25 0.42 -0.11 10 1 0.01 0.01 -0.23 0.02 0.03 -0.39 0.02 0.03 -0.39 11 1 0.10 -0.17 -0.04 0.18 -0.30 -0.08 0.25 -0.42 -0.11 12 1 -0.01 0.02 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 13 1 -0.01 -0.02 0.00 0.01 0.01 0.00 0.01 0.01 0.00 14 1 -0.18 0.06 0.44 0.12 -0.04 -0.29 0.08 -0.02 -0.17 15 1 0.35 0.03 0.22 -0.28 -0.03 -0.18 -0.21 -0.02 -0.13 16 1 -0.18 -0.06 0.44 -0.12 -0.04 0.29 0.08 0.02 -0.17 37 38 39 A A A Frequencies -- 2738.7470 2740.1857 2743.7905 Red. masses -- 1.0474 1.0490 1.0447 Frc consts -- 4.6289 4.6409 4.6339 IR Inten -- 57.4296 2.5819 25.3747 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 0.00 0.00 0.01 -0.03 0.02 2 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.03 -0.02 3 6 0.04 0.00 -0.01 -0.04 0.00 0.01 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 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 0.04 0.00 -0.01 0.04 0.00 -0.01 0.00 0.00 0.00 7 1 -0.41 0.05 -0.30 0.41 -0.05 0.30 0.00 0.00 0.00 8 1 0.00 0.00 -0.05 0.00 0.00 -0.01 -0.04 0.00 0.46 9 1 -0.05 -0.09 0.03 0.02 0.04 -0.01 0.27 0.44 -0.15 10 1 0.00 0.00 -0.05 0.00 0.00 0.01 0.04 0.00 -0.46 11 1 -0.05 0.09 0.03 -0.02 0.04 0.01 -0.27 0.44 0.15 12 1 0.04 -0.06 0.00 -0.06 0.09 0.00 -0.01 0.02 0.00 13 1 0.04 0.06 0.00 0.06 0.09 0.00 0.01 0.02 0.00 14 1 -0.15 0.06 0.44 -0.15 0.06 0.45 0.01 0.00 -0.04 15 1 -0.41 -0.05 -0.30 -0.41 -0.05 -0.30 0.00 0.00 0.00 16 1 -0.15 -0.06 0.44 0.15 0.06 -0.45 -0.01 0.00 0.04 40 41 42 A A A Frequencies -- 2745.6966 2747.7664 2759.4604 Red. masses -- 1.0666 1.0549 1.0771 Frc consts -- 4.7374 4.6926 4.8322 IR Inten -- 83.9724 25.2073 48.8365 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 -0.02 0.03 -0.03 0.00 0.00 0.00 2 6 0.00 0.01 0.01 -0.02 -0.03 -0.03 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 4 6 0.03 -0.04 0.00 0.01 -0.01 0.00 0.03 -0.05 0.00 5 6 0.03 0.04 0.00 0.01 0.01 0.00 -0.03 -0.05 0.00 6 6 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 0.00 0.00 7 1 -0.05 0.00 -0.03 -0.05 0.00 -0.04 -0.08 0.01 -0.05 8 1 0.01 0.00 -0.15 -0.04 0.01 0.51 0.00 0.00 -0.02 9 1 -0.06 -0.10 0.04 0.21 0.35 -0.12 -0.01 -0.02 0.01 10 1 0.01 0.00 -0.15 -0.04 -0.01 0.51 0.00 0.00 0.02 11 1 -0.06 0.10 0.04 0.21 -0.35 -0.12 0.01 -0.02 -0.01 12 1 -0.36 0.57 0.03 -0.10 0.16 0.01 -0.37 0.59 0.03 13 1 -0.36 -0.57 0.03 -0.10 -0.16 0.01 0.37 0.59 -0.03 14 1 0.00 0.00 0.01 -0.04 0.01 0.10 0.02 -0.01 -0.06 15 1 -0.05 0.00 -0.03 -0.05 0.00 -0.04 0.08 0.01 0.05 16 1 0.00 0.00 0.01 -0.04 -0.01 0.10 -0.02 -0.01 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 -- 383.03354 397.41599 709.16766 X 1.00000 0.00002 -0.00246 Y -0.00002 1.00000 0.00000 Z 0.00246 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22613 0.21794 0.12213 Rotational constants (GHZ): 4.71171 4.54119 2.54487 Zero-point vibrational energy 356544.0 (Joules/Mol) 85.21607 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 171.55 350.43 493.87 675.43 690.77 (Kelvin) 967.15 1099.23 1159.87 1321.55 1336.92 1355.98 1382.33 1431.69 1479.06 1541.92 1595.38 1614.66 1663.47 1681.59 1704.18 1716.85 1763.99 1824.58 1826.83 1846.75 1854.58 1860.70 1882.13 1904.71 1934.96 1948.79 2591.58 3832.55 3835.33 3853.15 3865.45 3940.44 3942.51 3947.70 3950.44 3953.42 3970.24 Zero-point correction= 0.135800 (Hartree/Particle) Thermal correction to Energy= 0.141497 Thermal correction to Enthalpy= 0.142441 Thermal correction to Gibbs Free Energy= 0.106833 Sum of electronic and zero-point Energies= 0.129615 Sum of electronic and thermal Energies= 0.135312 Sum of electronic and thermal Enthalpies= 0.136256 Sum of electronic and thermal Free Energies= 0.100648 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.791 21.906 74.943 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.182 Vibrational 87.013 15.944 9.632 Vibration 1 0.609 1.933 3.113 Vibration 2 0.659 1.773 1.777 Vibration 3 0.722 1.589 1.197 Vibration 4 0.827 1.318 0.739 Vibration 5 0.836 1.294 0.710 Q Log10(Q) Ln(Q) Total Bot 0.725115D-49 -49.139593 -113.148095 Total V=0 0.210934D+14 13.324147 30.679982 Vib (Bot) 0.210935D-61 -61.675852 -142.013898 Vib (Bot) 1 0.171424D+01 0.234071 0.538968 Vib (Bot) 2 0.803752D+00 -0.094878 -0.218465 Vib (Bot) 3 0.539830D+00 -0.267743 -0.616502 Vib (Bot) 4 0.359474D+00 -0.444333 -1.023115 Vib (Bot) 5 0.348318D+00 -0.458024 -1.054639 Vib (V=0) 0.613603D+01 0.787887 1.814178 Vib (V=0) 1 0.228567D+01 0.359013 0.826658 Vib (V=0) 2 0.144658D+01 0.160343 0.369203 Vib (V=0) 3 0.123581D+01 0.091952 0.211726 Vib (V=0) 4 0.111581D+01 0.047590 0.109580 Vib (V=0) 5 0.110936D+01 0.045074 0.103788 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.117615D+06 5.070462 11.675170 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022943 0.000023567 -0.000005131 2 6 0.000022925 0.000010087 0.000022802 3 6 0.000037594 -0.000063127 0.000020272 4 6 0.000007098 0.000068326 -0.000007215 5 6 0.000001126 0.000027015 0.000073901 6 6 -0.000041979 -0.000016115 -0.000069399 7 1 -0.000018901 0.000006251 0.000003921 8 1 -0.000004540 -0.000003468 -0.000008201 9 1 0.000009845 -0.000009460 -0.000018533 10 1 0.000005335 -0.000008410 0.000002282 11 1 -0.000010380 -0.000020805 0.000002238 12 1 0.000009678 -0.000020028 -0.000005758 13 1 -0.000014003 -0.000012301 -0.000020477 14 1 0.000013620 -0.000013742 0.000042783 15 1 0.000018428 0.000005740 0.000002936 16 1 -0.000012904 0.000026467 -0.000036421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073901 RMS 0.000026470 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000044459 RMS 0.000012789 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 --- 0.00117 0.00302 0.00701 0.01599 0.01692 Eigenvalues --- 0.02778 0.03062 0.03093 0.03286 0.03378 Eigenvalues --- 0.03420 0.03962 0.04498 0.05969 0.06623 Eigenvalues --- 0.06832 0.07625 0.07641 0.07831 0.09213 Eigenvalues --- 0.09507 0.10805 0.10838 0.14154 0.15161 Eigenvalues --- 0.15896 0.24481 0.24781 0.25345 0.25398 Eigenvalues --- 0.25457 0.25487 0.25958 0.27120 0.27346 Eigenvalues --- 0.27976 0.32128 0.36328 0.36533 0.38208 Eigenvalues --- 0.43753 0.71704 Angle between quadratic step and forces= 63.07 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018716 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89993 0.00002 0.00000 0.00008 0.00008 2.90000 R2 2.90487 0.00000 0.00000 -0.00007 -0.00007 2.90481 R3 2.09206 -0.00001 0.00000 -0.00004 -0.00004 2.09202 R4 2.08755 0.00002 0.00000 0.00010 0.00010 2.08765 R5 2.90487 0.00000 0.00000 -0.00007 -0.00007 2.90481 R6 2.09206 -0.00001 0.00000 -0.00004 -0.00004 2.09202 R7 2.08755 0.00002 0.00000 0.00010 0.00010 2.08765 R8 2.83604 0.00004 0.00000 0.00014 0.00014 2.83618 R9 2.09367 -0.00002 0.00000 -0.00009 -0.00009 2.09358 R10 2.09832 0.00004 0.00000 0.00019 0.00019 2.09851 R11 2.52646 0.00004 0.00000 0.00003 0.00003 2.52649 R12 2.05706 -0.00001 0.00000 -0.00008 -0.00008 2.05698 R13 2.83604 0.00004 0.00000 0.00014 0.00014 2.83618 R14 2.05706 -0.00001 0.00000 -0.00008 -0.00008 2.05698 R15 2.09832 0.00004 0.00000 0.00019 0.00019 2.09851 R16 2.09367 -0.00002 0.00000 -0.00009 -0.00009 2.09358 A1 1.93520 0.00000 0.00000 0.00001 0.00001 1.93521 A2 1.91304 0.00000 0.00000 -0.00003 -0.00003 1.91302 A3 1.92466 0.00000 0.00000 -0.00002 -0.00002 1.92465 A4 1.91173 0.00000 0.00000 0.00011 0.00011 1.91183 A5 1.92153 0.00000 0.00000 -0.00005 -0.00005 1.92148 A6 1.85602 0.00000 0.00000 -0.00002 -0.00002 1.85599 A7 1.93520 0.00000 0.00000 0.00002 0.00002 1.93521 A8 1.91303 0.00000 0.00000 -0.00002 -0.00002 1.91302 A9 1.92467 0.00000 0.00000 -0.00003 -0.00003 1.92465 A10 1.91172 0.00000 0.00000 0.00011 0.00011 1.91183 A11 1.92154 0.00000 0.00000 -0.00006 -0.00006 1.92148 A12 1.85602 0.00000 0.00000 -0.00003 -0.00003 1.85599 A13 1.96356 0.00002 0.00000 0.00018 0.00018 1.96373 A14 1.91453 0.00000 0.00000 0.00007 0.00007 1.91460 A15 1.91683 0.00000 0.00000 0.00001 0.00001 1.91684 A16 1.92063 -0.00001 0.00000 -0.00010 -0.00010 1.92053 A17 1.89580 -0.00001 0.00000 -0.00027 -0.00027 1.89553 A18 1.84890 0.00001 0.00000 0.00010 0.00010 1.84901 A19 2.15392 -0.00001 0.00000 -0.00008 -0.00008 2.15385 A20 2.00596 -0.00001 0.00000 -0.00013 -0.00013 2.00583 A21 2.12319 0.00002 0.00000 0.00021 0.00021 2.12340 A22 2.15393 -0.00001 0.00000 -0.00009 -0.00009 2.15385 A23 2.12318 0.00002 0.00000 0.00022 0.00022 2.12340 A24 2.00595 -0.00001 0.00000 -0.00012 -0.00012 2.00583 A25 1.96358 0.00002 0.00000 0.00016 0.00016 1.96373 A26 1.91683 0.00000 0.00000 0.00001 0.00001 1.91684 A27 1.91452 0.00000 0.00000 0.00008 0.00008 1.91460 A28 1.89581 -0.00001 0.00000 -0.00028 -0.00028 1.89553 A29 1.92061 -0.00001 0.00000 -0.00008 -0.00008 1.92053 A30 1.84890 0.00001 0.00000 0.00010 0.00010 1.84901 D1 -1.03550 0.00000 0.00000 0.00024 0.00024 -1.03526 D2 1.07721 0.00000 0.00000 0.00038 0.00038 1.07759 D3 3.11481 0.00000 0.00000 0.00032 0.00032 3.11513 D4 1.07722 0.00000 0.00000 0.00036 0.00036 1.07759 D5 -3.09325 0.00001 0.00000 0.00051 0.00051 -3.09275 D6 -1.05565 0.00000 0.00000 0.00045 0.00045 -1.05520 D7 3.11482 0.00000 0.00000 0.00031 0.00031 3.11513 D8 -1.05565 0.00000 0.00000 0.00045 0.00045 -1.05520 D9 0.98195 0.00000 0.00000 0.00039 0.00039 0.98235 D10 0.77177 0.00000 0.00000 -0.00009 -0.00009 0.77168 D11 -1.34213 0.00000 0.00000 0.00015 0.00015 -1.34198 D12 2.91576 0.00000 0.00000 -0.00003 -0.00003 2.91573 D13 -1.34174 0.00000 0.00000 -0.00013 -0.00013 -1.34187 D14 2.82755 0.00001 0.00000 0.00010 0.00010 2.82766 D15 0.80225 0.00000 0.00000 -0.00007 -0.00007 0.80218 D16 2.90645 0.00000 0.00000 -0.00014 -0.00014 2.90631 D17 0.79256 0.00001 0.00000 0.00010 0.00010 0.79266 D18 -1.23274 0.00000 0.00000 -0.00008 -0.00008 -1.23282 D19 0.77186 0.00000 0.00000 -0.00019 -0.00019 0.77168 D20 2.91587 0.00000 0.00000 -0.00014 -0.00014 2.91573 D21 -1.34201 0.00000 0.00000 0.00003 0.00003 -1.34198 D22 -1.34162 0.00000 0.00000 -0.00025 -0.00025 -1.34187 D23 0.80238 0.00000 0.00000 -0.00020 -0.00020 0.80218 D24 2.82769 0.00001 0.00000 -0.00003 -0.00003 2.82766 D25 2.90656 0.00000 0.00000 -0.00025 -0.00025 2.90631 D26 -1.23262 0.00000 0.00000 -0.00020 -0.00020 -1.23282 D27 0.79269 0.00001 0.00000 -0.00003 -0.00003 0.79266 D28 -0.27806 0.00000 0.00000 0.00014 0.00014 -0.27793 D29 2.87976 0.00000 0.00000 -0.00007 -0.00007 2.87970 D30 -2.41864 0.00000 0.00000 -0.00001 -0.00001 -2.41865 D31 0.73919 -0.00001 0.00000 -0.00021 -0.00021 0.73898 D32 1.84780 0.00001 0.00000 0.00007 0.00007 1.84788 D33 -1.27755 0.00000 0.00000 -0.00013 -0.00013 -1.27768 D34 0.02580 -0.00001 0.00000 -0.00009 -0.00009 0.02570 D35 -3.13336 0.00000 0.00000 0.00038 0.00038 -3.13297 D36 -3.13309 0.00000 0.00000 0.00012 0.00012 -3.13297 D37 -0.00906 0.00001 0.00000 0.00059 0.00059 -0.00846 D38 -0.27796 0.00000 0.00000 0.00003 0.00003 -0.27793 D39 1.84792 0.00001 0.00000 -0.00004 -0.00004 1.84788 D40 -2.41853 0.00000 0.00000 -0.00011 -0.00011 -2.41865 D41 2.88012 -0.00001 0.00000 -0.00042 -0.00042 2.87970 D42 -1.27719 0.00000 0.00000 -0.00049 -0.00049 -1.27768 D43 0.73955 -0.00001 0.00000 -0.00057 -0.00057 0.73898 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000692 0.001800 YES RMS Displacement 0.000187 0.001200 YES Predicted change in Energy=-5.238568D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5346 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5372 -DE/DX = 0.0 ! ! R3 R(1,10) 1.1071 -DE/DX = 0.0 ! ! R4 R(1,11) 1.1047 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5372 -DE/DX = 0.0 ! ! R6 R(2,8) 1.1071 -DE/DX = 0.0 ! ! R7 R(2,9) 1.1047 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5008 -DE/DX = 0.0 ! ! R9 R(3,7) 1.1079 -DE/DX = 0.0 ! ! R10 R(3,16) 1.1104 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3369 -DE/DX = 0.0 ! ! R12 R(4,12) 1.0885 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5008 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0886 -DE/DX = 0.0 ! ! R15 R(6,14) 1.1104 -DE/DX = 0.0 ! ! R16 R(6,15) 1.1079 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.8788 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.6093 -DE/DX = 0.0 ! ! A3 A(2,1,11) 110.2752 -DE/DX = 0.0 ! ! A4 A(6,1,10) 109.5338 -DE/DX = 0.0 ! ! A5 A(6,1,11) 110.0955 -DE/DX = 0.0 ! ! A6 A(10,1,11) 106.342 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.8786 -DE/DX = 0.0 ! ! A8 A(1,2,8) 109.6088 -DE/DX = 0.0 ! ! A9 A(1,2,9) 110.2757 -DE/DX = 0.0 ! ! A10 A(3,2,8) 109.5335 -DE/DX = 0.0 ! ! A11 A(3,2,9) 110.0959 -DE/DX = 0.0 ! ! A12 A(8,2,9) 106.3421 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.5035 -DE/DX = 0.0 ! ! A14 A(2,3,7) 109.6943 -DE/DX = 0.0 ! ! A15 A(2,3,16) 109.8265 -DE/DX = 0.0 ! ! A16 A(4,3,7) 110.044 -DE/DX = 0.0 ! ! A17 A(4,3,16) 108.6212 -DE/DX = 0.0 ! ! A18 A(7,3,16) 105.9344 -DE/DX = 0.0 ! ! A19 A(3,4,5) 123.4107 -DE/DX = 0.0 ! ! A20 A(3,4,12) 114.9329 -DE/DX = 0.0 ! ! A21 A(5,4,12) 121.6497 -DE/DX = 0.0 ! ! A22 A(4,5,6) 123.4113 -DE/DX = 0.0 ! ! A23 A(4,5,13) 121.6495 -DE/DX = 0.0 ! ! A24 A(6,5,13) 114.9323 -DE/DX = 0.0 ! ! A25 A(1,6,5) 112.5046 -DE/DX = 0.0 ! ! A26 A(1,6,14) 109.8263 -DE/DX = 0.0 ! ! A27 A(1,6,15) 109.6941 -DE/DX = 0.0 ! ! A28 A(5,6,14) 108.6216 -DE/DX = 0.0 ! ! A29 A(5,6,15) 110.043 -DE/DX = 0.0 ! ! A30 A(14,6,15) 105.9343 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -59.3299 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 61.7194 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) 178.4655 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 61.7203 -DE/DX = 0.0 ! ! D5 D(10,1,2,8) -177.2304 -DE/DX = 0.0 ! ! D6 D(10,1,2,9) -60.4843 -DE/DX = 0.0 ! ! D7 D(11,1,2,3) 178.4663 -DE/DX = 0.0 ! ! D8 D(11,1,2,8) -60.4844 -DE/DX = 0.0 ! ! D9 D(11,1,2,9) 56.2617 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 44.2189 -DE/DX = 0.0 ! ! D11 D(2,1,6,14) -76.8983 -DE/DX = 0.0 ! ! D12 D(2,1,6,15) 167.0605 -DE/DX = 0.0 ! ! D13 D(10,1,6,5) -76.8759 -DE/DX = 0.0 ! ! D14 D(10,1,6,14) 162.0069 -DE/DX = 0.0 ! ! D15 D(10,1,6,15) 45.9658 -DE/DX = 0.0 ! ! D16 D(11,1,6,5) 166.5274 -DE/DX = 0.0 ! ! D17 D(11,1,6,14) 45.4102 -DE/DX = 0.0 ! ! D18 D(11,1,6,15) -70.6309 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 44.2246 -DE/DX = 0.0 ! ! D20 D(1,2,3,7) 167.067 -DE/DX = 0.0 ! ! D21 D(1,2,3,16) -76.8917 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) -76.8692 -DE/DX = 0.0 ! ! D23 D(8,2,3,7) 45.9732 -DE/DX = 0.0 ! ! D24 D(8,2,3,16) 162.0146 -DE/DX = 0.0 ! ! D25 D(9,2,3,4) 166.5339 -DE/DX = 0.0 ! ! D26 D(9,2,3,7) -70.6237 -DE/DX = 0.0 ! ! D27 D(9,2,3,16) 45.4177 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -15.9319 -DE/DX = 0.0 ! ! D29 D(2,3,4,12) 164.9984 -DE/DX = 0.0 ! ! D30 D(7,3,4,5) -138.5778 -DE/DX = 0.0 ! ! D31 D(7,3,4,12) 42.3524 -DE/DX = 0.0 ! ! D32 D(16,3,4,5) 105.8713 -DE/DX = 0.0 ! ! D33 D(16,3,4,12) -73.1985 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) 1.4781 -DE/DX = 0.0 ! ! D35 D(3,4,5,13) -179.5281 -DE/DX = 0.0 ! ! D36 D(12,4,5,6) -179.5128 -DE/DX = 0.0 ! ! D37 D(12,4,5,13) -0.519 -DE/DX = 0.0 ! ! D38 D(4,5,6,1) -15.9261 -DE/DX = 0.0 ! ! D39 D(4,5,6,14) 105.8778 -DE/DX = 0.0 ! ! D40 D(4,5,6,15) -138.5717 -DE/DX = 0.0 ! ! D41 D(13,5,6,1) 165.0185 -DE/DX = 0.0 ! ! D42 D(13,5,6,14) -73.1777 -DE/DX = 0.0 ! ! D43 D(13,5,6,15) 42.3729 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-278|Freq|RPM6|ZDO|C6H10|RS5215|14-Nov-2017| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,-3.6571687175,-1.6849470814,-0.2332762562|C,-2. 1226228105,-1.6812560622,-0.2420417737|C,-1.5785389579,-0.2445918843,- 0.296163305|C,-2.2990348277,0.6782378045,0.6427589883|C,-3.4781031775, 0.38648795,1.2014257533|C,-4.1999660617,-0.9102275142,0.9783920572|H,- 0.4942497806,-0.2471538861,-0.0685605943|H,-1.744674466,-2.1861737228, 0.6678047648|H,-1.7433058723,-2.2633824582,-1.1008639319|H,-4.03515254 52,-1.2246888739,-1.1664955761|H,-4.0374226875,-2.7220630521,-0.222030 2853|H,-1.7967169354,1.6254994799,0.8306743025|H,-3.9792998617,1.08102 66649,1.8732596455|H,-4.1062260112,-1.5303704804,1.8946805248|H,-5.284 125213,-0.7235648295,0.84704416|H,-1.6725191143,0.1550997459,-1.327843 5539||Version=EM64W-G09RevD.01|State=1-A|HF=-0.006185|RMSD=4.778e-010| RMSF=2.647e-005|ZeroPoint=0.1358005|Thermal=0.1414967|Dipole=-0.000063 5,-0.1295601,-0.0677544|DipoleDeriv=-0.1545212,-0.0824736,-0.0730114,- 0.0640122,-0.2971065,0.0331157,-0.0896117,0.0264604,-0.2002612,-0.1543 124,0.1069362,0.0260698,0.1100518,-0.2040054,-0.0383216,0.0014327,-0.0 316318,-0.2935738,-0.3704598,-0.0142992,0.0200251,-0.0293451,-0.171512 7,0.0286779,0.0751073,0.0490262,-0.3345763,-0.1102048,-0.1221383,-0.10 0221,-0.1882679,-0.2353733,0.1050345,-0.1513999,0.0457612,-0.0416952,- 0.1097927,0.152003,0.0431199,0.2317547,-0.0343293,-0.0940466,0.0683032 ,-0.0347747,-0.2431303,-0.3704798,-0.008161,0.0233193,-0.0448445,-0.24 519,0.1001468,0.0670446,0.0797569,-0.2608938,0.1755939,0.0059576,0.000 5345,-0.0029554,0.0888175,-0.01731,0.0038667,-0.0150102,0.1391852,0.09 93481,-0.0277168,0.0021745,-0.0282096,0.1168472,-0.0001515,0.0200305,- 0.015219,0.1364445,0.0962175,-0.021665,-0.0032865,-0.0217998,0.1067761 ,0.0111986,-0.0093178,0.0114423,0.1388159,0.0993886,0.0140269,0.024013 5,-0.0003707,0.1228709,-0.0194253,0.0346077,-0.0043765,0.130382,0.0962 631,0.0150776,0.0159262,0.0201127,0.1389803,-0.010938,0.0125982,-0.011 1742,0.1065628,0.1290746,0.0455359,0.0278203,0.0965784,0.1805217,-0.03 78852,0.0523247,-0.0100794,0.1093445,0.1289024,-0.0488199,-0.0215089,- 0.0980248,0.1101267,0.0389005,-0.0495062,0.0110877,0.1799044,0.134671, -0.0075767,0.0085801,-0.0053218,0.1099324,-0.030137,-0.0282852,-0.0442 263,0.1540715,0.1755905,-0.0039122,-0.0046431,-0.0015803,0.107709,-0.0 280921,0.0045799,-0.0304013,0.1203072,0.1346896,-0.0027769,0.0110924,0 .0262261,0.1049061,-0.0407712,-0.0117587,-0.0266461,0.1590899|Polar=52 .7013475,6.016846,38.8281151,-11.5080575,1.6351303,36.5790458|HyperPol ar=0.0520939,28.6020518,18.0081399,10.4840952,14.9434216,-12.5136654,0 .280859,-18.0316361,3.7843232,7.2136912|PG=C01 [X(C6H10)]|NImag=0||0.4 6517252,0.00414965,0.44136736,-0.00445111,0.01841212,0.44285707,-0.196 84146,-0.00031800,-0.00310820,0.46516779,0.00286439,-0.05655152,0.0007 8422,0.00128994,0.45961508,-0.00144225,0.00047969,-0.05742511,-0.00596 216,0.00576337,0.42461347,-0.02493142,-0.02903599,0.00118835,-0.073385 47,-0.04539166,0.00202773,0.45102511,-0.01842909,-0.00707488,0.0003561 5,-0.04239172,-0.17699934,0.00684336,-0.00220547,0.47842429,0.00039027 ,0.00013998,0.00366126,0.00300335,0.00778692,-0.05736927,-0.03274649,0 .02754765,0.42771931,-0.00067855,-0.00174984,-0.00084790,0.00700581,0. 00008073,-0.00229547,-0.09792131,0.05218476,0.04773704,0.72235749,-0.0 0207261,-0.00230847,-0.00155056,0.00771871,-0.03542082,-0.02010736,0.0 5468705,-0.12779142,-0.06780604,0.12823119,0.44506555,-0.00105395,-0.0 0167347,0.00025619,-0.00092477,-0.01277215,-0.00060157,0.05163335,-0.0 6817259,-0.12739486,-0.28299061,0.07889535,0.36296186,0.00700015,0.001 79628,-0.00139900,-0.00067427,0.00169174,0.00095359,-0.02693448,0.0096 0136,0.02645276,-0.47732090,-0.10865612,0.19727999,0.72238242,-0.00368 024,-0.02730071,-0.01839706,0.00204521,-0.00209000,-0.00182989,0.01541 258,0.00548064,-0.00999717,-0.09982383,-0.08946763,0.04324915,0.159306 84,0.46317021,-0.00690204,-0.02572993,-0.00871519,0.00110155,-0.001706 69,0.00003288,0.02910683,-0.00593354,-0.01500966,0.20190924,0.04809926 ,-0.15310059,-0.26674917,0.06630010,0.34483370,-0.07330767,0.02416013, 0.03837315,-0.02488847,0.01559091,0.02454261,-0.00221781,-0.00018068,- 0.00022326,-0.02698778,-0.03268544,0.00393918,-0.09807368,-0.07369324, -0.01552820,0.45105869,0.02164989,-0.08940992,-0.05303007,0.01020199,0 .00038344,-0.00507593,0.00028827,-0.00072543,0.00117998,-0.02719523,-0 .01575931,0.00477838,-0.06906947,-0.19105756,-0.02379689,0.02820205,0. 46992867,0.03646375,-0.05397184,-0.14503798,0.01537177,-0.00485400,-0. 00383971,0.00002312,0.00157026,-0.00263184,0.00720711,0.00884275,0.006 28373,-0.01569178,-0.02416081,-0.06397756,-0.01681932,0.03341130,0.436 18314,-0.00024620,-0.00101879,0.00004069,-0.01933653,-0.01465980,-0.00 337128,-0.20187338,0.00079472,-0.03693456,-0.02752766,0.01238739,0.007 44691,-0.00012202,0.00066187,0.00034717,0.00012746,0.00012563,-0.00029 124,0.25616043,-0.00128018,-0.00273482,0.00004376,-0.02732895,-0.01018 146,-0.00488328,0.00210686,-0.03444948,0.00027925,0.01960507,-0.002516 71,-0.00174955,0.00079217,-0.00096946,-0.00126267,0.00013714,-0.000091 46,0.00015975,-0.00018894,0.04922427,0.00015146,0.00016538,0.00013383, -0.00082116,-0.00100275,0.00316770,-0.03824906,-0.00015507,-0.04052120 ,0.01886790,-0.00568066,0.00185190,0.00045617,-0.00117579,-0.00115798, 0.00000716,-0.00010606,0.00021793,0.04060109,0.00376918,0.04638702,-0. 02633565,0.01200950,-0.02383311,-0.05350770,0.02746671,-0.04880242,0.0 0416741,-0.00478613,0.00465438,-0.00020263,0.00022177,0.00005087,0.000 02218,0.00016440,0.00009503,-0.00035821,0.00047833,0.00011711,0.000150 09,-0.00080904,0.00049351,0.07576028,0.00647225,0.00159242,0.00356334, 0.02717102,-0.06958779,0.06457601,0.00142595,-0.02792822,0.02400962,0. 00002165,-0.00040170,0.00014317,0.00014986,-0.00004300,-0.00003330,0.0 0046589,-0.00038750,-0.00006223,-0.00032678,-0.00016343,0.00051504,-0. 03257587,0.09345192,-0.01097768,0.00309457,-0.00181470,-0.04971783,0.0 6626435,-0.15651332,0.00074191,0.01208778,-0.00312124,-0.00018473,-0.0 0003041,0.00016573,-0.00001584,-0.00012769,-0.00020501,0.00020109,0.00 012131,0.00009969,0.00036920,0.00019151,0.00036508,0.06357679,-0.08577 837,0.18614905,-0.02494037,0.01382920,0.02255101,-0.05439621,0.0310386 7,0.04621011,0.00443013,-0.00443307,-0.00442899,-0.00029282,-0.0010859 1,0.00009508,0.00003537,-0.00017609,-0.00015460,-0.00333654,0.00013032 ,0.00011254,0.00003705,-0.00051721,-0.00019826,0.00468011,-0.00153094, -0.00392573,0.07449722,0.00727450,0.00072257,-0.00388110,0.03100017,-0 .08163261,-0.07126663,0.00207769,-0.02992611,-0.02141405,-0.00107388,- 0.00283287,-0.00002815,-0.00018592,0.00008545,0.00016893,-0.00014127,0 .00025206,0.00011526,-0.00039416,-0.00054835,-0.00030933,-0.00116126,0 .00558812,0.00427173,-0.03798801,0.10889911,0.00990610,-0.00326524,-0. 00205093,0.04768528,-0.07371031,-0.14403722,-0.00059951,-0.00917554,-0 .00091278,0.00008734,0.00022412,0.00015840,-0.00002728,0.00004947,0.00 005072,-0.00004447,0.00001092,0.00023498,-0.00030475,-0.00022528,-0.00 004330,0.00408720,-0.00707035,-0.02538695,-0.06101390,0.09259434,0.170 69276,-0.05351163,0.02446823,-0.05037394,-0.02633565,0.01276834,-0.023 43648,-0.00035917,-0.00036859,-0.00032638,0.00002188,-0.00017193,-0.00 008094,-0.00020284,-0.00016796,-0.00015345,0.00416779,-0.00109537,0.00 655531,0.00002578,0.00014814,-0.00002667,-0.00336010,0.00008016,-0.000 07730,-0.00045857,0.00048969,-0.00025240,0.07575991,0.02538995,-0.0670 5932,0.06451281,0.00535975,0.00239299,0.00254662,-0.00043048,-0.000030 11,-0.00012549,-0.00007256,-0.00022753,0.00000054,0.00013956,0.0000342 8,-0.00033253,-0.00142624,0.00572883,-0.01125666,-0.00001603,-0.000033 78,-0.00000905,0.00002120,0.00025793,0.00013034,0.00047675,-0.00005445 ,-0.00002811,-0.03371510,0.07576982,-0.05065422,0.06282499,-0.15903815 ,-0.01155990,0.00300103,-0.00261486,-0.00026846,-0.00030912,-0.0002566 8,-0.00013205,0.00009510,-0.00002009,-0.00012315,-0.00015892,-0.000269 97,-0.00076805,0.00067192,-0.03677850,-0.00002249,0.00004727,0.0000336 7,-0.00010814,0.00014731,0.00006551,0.00015655,0.00006094,0.00050626,0 .06299412,-0.07351465,0.20383078,-0.05449710,-0.05578270,0.00084036,-0 .02497546,-0.02639333,0.00150098,-0.00333661,-0.00016342,-0.00004130,0 .00003576,0.00022753,0.00005653,-0.00029098,0.00053955,0.00094459,0.00 443471,0.00612720,0.00110212,-0.00019351,-0.00054553,0.00002205,-0.000 45945,-0.00039971,-0.00030257,-0.00062848,-0.00035512,0.00034888,0.004 68250,0.00408850,-0.00097534,0.07462458,-0.05697403,-0.19155885,0.0026 2082,-0.01226715,-0.00446155,0.00035886,0.00012033,0.00029967,-0.00002 206,0.00012852,0.00016395,-0.00000526,0.00053924,-0.00072215,-0.001241 34,-0.00072397,-0.02466448,-0.01282894,-0.00005120,0.00003403,-0.00001 534,-0.00007107,0.00033998,-0.00030103,-0.00008327,0.00037421,0.000235 28,-0.00271218,-0.01663962,0.00834576,0.07193515,0.23721492,0.00171480 ,0.00506308,-0.03400952,-0.00031918,-0.00024848,0.00316790,0.00009253, 0.00008224,0.00018742,0.00013733,0.00011405,-0.00002814,0.00093007,-0. 00149360,-0.00195413,-0.00207674,-0.02506786,-0.00617929,0.00001938,0. 00003986,0.00001584,-0.00054617,-0.00021160,0.00011267,0.00049113,0.00 017214,0.00009106,0.00329753,0.01968065,-0.00316162,-0.00356624,0.0034 8613,0.04224983,0.00011104,0.00027948,0.00003249,-0.00045825,0.0010167 3,0.00098295,0.00531283,0.00727064,0.00441528,-0.07411951,-0.07239452, -0.01743461,-0.02530539,-0.03008617,0.00295546,-0.00003564,-0.00182118 ,0.00411707,0.00032135,0.00077502,0.00034343,0.00001447,-0.00008080,0. 00007109,0.00013390,0.00022788,-0.00003538,-0.00002160,-0.00002737,-0. 00002201,-0.00003201,0.00001746,0.00004470,0.09561891,0.00009678,0.000 09476,0.00012260,0.00077423,-0.00075163,-0.00111641,-0.00200430,-0.025 89683,-0.01574684,-0.07358175,-0.17478369,-0.02507494,-0.01888499,-0.0 1241811,0.00223227,-0.00186282,0.00187951,-0.00265203,0.00031220,-0.00 032783,-0.00018285,0.00004824,0.00001589,-0.00005923,-0.00011678,-0.00 030001,-0.00000721,-0.00002148,0.00001803,-0.00004618,-0.00000529,-0.0 0003111,0.00000678,0.09472615,0.21249838,0.00013178,0.00024653,-0.0001 2276,0.00112529,-0.00108164,-0.00112284,-0.00105415,-0.02196936,-0.004 18957,-0.01772564,-0.02569624,-0.04359402,0.00852043,0.00882599,0.0048 8099,0.00442505,-0.00228527,0.00464863,0.00014201,-0.00040508,0.000243 51,0.00000130,0.00004859,0.00000377,-0.00013258,-0.00029325,0.00004039 ,-0.00001127,-0.00004627,-0.00000970,-0.00000564,0.00002518,0.00003649 ,0.00528395,0.04158490,0.04104093,-0.00046124,-0.00138891,-0.00027522, 0.00011069,-0.00018591,-0.00021114,-0.00003653,-0.00234594,0.00384353, -0.02526062,0.01473436,0.02641515,-0.07394315,0.05548705,0.04947709,0. 00530622,-0.00781242,-0.00348363,0.00010074,-0.00009873,-0.00006490,-0 .00002154,0.00003367,0.00001000,-0.00003207,-0.00004668,0.00001112,0.0 0001446,-0.00001241,0.00010697,0.00013392,-0.00010118,-0.00020790,-0.0 0124726,0.00043991,-0.00072468,0.09540962,-0.00136759,-0.00202892,-0.0 0019348,-0.00016344,0.00012111,0.00022893,-0.00257501,0.00144325,-0.00 198240,0.00378392,0.00442627,-0.00289088,0.05640179,-0.11004478,-0.070 72652,0.00196287,-0.02888844,-0.01988938,-0.00015571,0.00036438,0.0003 4713,0.00002148,-0.00004405,-0.00000329,0.00000771,0.00002958,-0.00001 687,-0.00002851,0.00000274,0.00005760,0.00017500,-0.00021089,-0.000354 92,0.00034723,0.00029774,0.00144508,-0.05820445,0.13573474,0.00000465, -0.00022850,0.00015751,-0.00000440,0.00010467,-0.00014864,0.00405158,- 0.00234839,0.00508559,0.02037254,-0.00948539,-0.01200815,0.05028913,-0 .07010586,-0.10850870,0.00102979,-0.01366624,-0.00119226,0.00056422,-0 .00056339,-0.00067890,0.00001127,-0.00000320,0.00005230,0.00000108,-0. 00003527,-0.00002412,-0.00003895,-0.00005002,0.00001691,0.00002031,-0. 00006908,-0.00004879,-0.00077295,0.00138949,-0.00166581,-0.07473614,0. 09498029,0.11801403,0.00296320,-0.00243144,0.01100286,-0.00019963,-0.0 0004962,0.00015962,0.00008016,-0.00007452,0.00016112,-0.00045650,-0.00 088082,-0.00032729,0.00145553,-0.01360414,0.00894286,-0.03413778,0.009 81585,-0.01330907,0.00000339,-0.00002498,0.00002713,-0.00043391,0.0001 9207,0.00028935,0.00001493,0.00001438,0.00001145,-0.00013914,0.0006885 5,0.00089016,0.00044892,-0.00021326,-0.00015552,-0.00042057,0.00027811 ,-0.00049050,0.00002640,-0.00015458,-0.00010923,0.03840164,-0.00025911 ,0.00624701,-0.00816038,-0.00011729,-0.00013052,-0.00002560,0.00036650 ,-0.00019048,0.00035802,-0.00039494,-0.00101589,-0.00034239,-0.0077171 8,-0.03084427,0.01993307,0.00994406,-0.08873110,0.08319620,0.00001856, -0.00002099,-0.00004220,0.00009516,0.00008619,-0.00006216,0.00000383,0 .00002744,-0.00002057,0.00056456,-0.00065125,-0.00122685,0.00002758,0. 00036647,-0.00089011,-0.00069498,0.00045757,-0.00091393,-0.00025287,-0 .00076424,-0.00032196,-0.00722361,0.11717400,0.00452190,0.00377624,-0. 03552594,0.00019770,0.00021484,-0.00013677,-0.00007883,-0.00007972,0.0 0003618,-0.00063902,-0.00052641,-0.00010090,0.00451321,0.01088297,0.00 102649,-0.01325787,0.07959928,-0.15132355,0.00004550,-0.00001971,0.000 02312,0.00029198,-0.00011688,0.00003302,-0.00008520,-0.00005670,-0.000 02768,0.00089678,-0.00124265,-0.00213280,-0.00020465,-0.00033075,-0.00 039153,-0.00010011,0.00019082,-0.00004631,-0.00023270,-0.00007598,0.00 018369,0.01110942,-0.09922308,0.19399317,-0.01929577,0.01113547,0.0101 2744,-0.00024418,0.00054607,0.00085841,0.00012734,0.00016780,-0.000269 57,-0.00012386,-0.00066449,-0.00034633,-0.02757261,-0.01315539,-0.0059 2908,-0.20183103,0.03006381,-0.02162779,-0.00004232,0.00000574,0.00000 907,0.00002568,0.00002763,0.00000027,-0.00019298,0.00001347,0.00005320 ,0.00015075,-0.00011692,0.00047872,0.00003810,0.00047444,0.00014982,0. 00010076,-0.00037563,0.00045039,0.00031998,-0.00029535,-0.00017607,-0. 00757585,0.00568174,-0.00699466,0.25611269,0.01626085,-0.00395030,-0.0 0535960,0.00060395,-0.00070083,-0.00124684,-0.00008415,0.00014260,-0.0 0026813,-0.00082858,-0.00223686,-0.00029516,-0.02665399,-0.00300624,-0 .00529666,0.03039468,-0.03855122,0.00265696,-0.00001069,-0.00001166,0. 00000659,-0.00006252,0.00002968,-0.00005301,0.00029295,0.00003295,-0.0 0001498,0.00005590,0.00052444,0.00003756,0.00045695,-0.00045855,-0.000 37255,0.00010958,-0.00044140,0.00090538,-0.00072422,-0.00021626,-0.000 25892,0.01365784,-0.00204042,0.00696113,-0.03346062,0.05090413,0.02198 776,-0.00924961,-0.00310440,0.00113620,-0.00136879,-0.00190208,-0.0001 0869,-0.00000249,-0.00001599,-0.00039124,-0.00038193,0.00011141,-0.005 34857,-0.00137205,0.00238601,-0.02345470,0.00309346,-0.03646006,0.0000 0045,-0.00001303,-0.00000721,-0.00013695,0.00000339,-0.00002971,0.0004 6098,0.00004001,0.00001640,0.00094564,-0.00028632,-0.00032331,0.000311 64,-0.00028868,-0.00013427,0.00004416,-0.00000455,0.00012668,-0.000441 75,-0.00048117,0.00013309,-0.01824642,0.00769108,-0.00557295,0.0232055 8,0.00264077,0.04475383,-0.00019966,-0.00010290,0.00013194,0.00295921, -0.00767341,0.00828560,-0.03414672,0.00535974,-0.01568726,0.00147151,0 .00040340,0.01624112,-0.00045503,0.00077004,0.00053689,0.00007985,-0.0 0008981,0.00015257,-0.00758461,0.00722344,-0.02161872,-0.00014114,-0.0 0112618,-0.00005822,0.00044917,0.00024823,0.00008712,-0.00043449,-0.00 034690,0.00000729,0.00001495,-0.00001764,-0.00000528,0.00002675,0.0001 7732,0.00006431,-0.00041983,0.00024466,-0.00050676,-0.00003091,-0.0000 4201,0.00001646,0.00000335,-0.00000810,0.00003599,0.03840744,-0.000095 42,-0.00004585,0.00015629,-0.00357862,-0.02400464,0.02475533,0.0052425 5,-0.05477801,0.05606032,0.00068393,0.00510716,-0.01406165,0.00074932, -0.00080601,-0.00067361,-0.00014424,0.00009319,-0.00027628,0.00252182, 0.00242633,0.00387580,-0.00106101,-0.00280621,0.00025365,0.00015171,-0 .00071734,0.00042043,-0.00029390,-0.00003300,-0.00003373,0.00006781,-0 .00004601,-0.00000580,0.00033479,-0.00031104,-0.00039057,0.00047879,-0 .00022215,0.00066166,0.00001049,0.00003026,0.00004649,-0.00004801,-0.0 0002015,-0.00002028,-0.00501996,0.07613331,0.00020903,-0.00008419,-0.0 0022135,0.00279661,0.01282570,-0.00527009,-0.01576051,0.05965808,-0.18 526729,0.00888811,-0.00500524,-0.03494048,-0.00003990,-0.00048886,-0.0 0031222,-0.00034618,0.00016193,-0.00024710,-0.00865207,0.00459142,-0.0 1003096,0.00004739,0.00026935,0.00002406,-0.00013929,-0.00013868,0.000 69196,0.00008850,0.00002099,0.00015273,-0.00005166,0.00003038,0.000045 75,0.00007444,-0.00063678,-0.00027025,0.00051424,-0.00044401,0.0006324 8,0.00004396,0.00005070,-0.00003718,0.00001064,-0.00004278,0.00002230, 0.01231662,-0.07076822,0.23502764||0.00002294,-0.00002357,0.00000513,- 0.00002292,-0.00001009,-0.00002280,-0.00003759,0.00006313,-0.00002027, -0.00000710,-0.00006833,0.00000722,-0.00000113,-0.00002702,-0.00007390 ,0.00004198,0.00001611,0.00006940,0.00001890,-0.00000625,-0.00000392,0 .00000454,0.00000347,0.00000820,-0.00000985,0.00000946,0.00001853,-0.0 0000533,0.00000841,-0.00000228,0.00001038,0.00002080,-0.00000224,-0.00 000968,0.00002003,0.00000576,0.00001400,0.00001230,0.00002048,-0.00001 362,0.00001374,-0.00004278,-0.00001843,-0.00000574,-0.00000294,0.00001 290,-0.00002647,0.00003642|||@ WE HAVE LEFT UNDONE THOSE THINGS WHICH WE OUGHT TO HAVE DONE, AND WE HAVE DONE THOSE THINGS WHICH WE OUGHT NOT TO HAVE DONE. BOOK OF COMMON PRAYER Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 11:17:49 2017.