Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4168. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 31-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\New folder\jhCyclohex ene_AM1.chk Default route: MaxDisk=10GB --------------------------- # opt am1 geom=connectivity --------------------------- 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=700000,71=1/1,2,3; 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=700000,71=1,135=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; ----------------- jhCyclohexene_AM1 ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.23715 0.17834 1.49726 C 0.53832 -0.36297 0.19848 C -0.78537 -0.07742 0.10371 C -1.38589 0.05743 1.48 C -0.92627 1.35319 2.13038 C 0.55805 1.54955 1.73843 H 1.12209 -0.48124 2.3319 H 2.28184 0.31543 1.3109 H 1.07123 -0.8916 -0.56405 H -1.32606 0.02809 -0.81358 H -0.97435 -0.74349 2.05799 H -2.45316 -0.01822 1.46983 H -1.05881 1.21931 3.18366 H -1.46644 2.22104 1.81421 H 1.03723 2.13421 2.49569 H 0.61954 2.05653 0.79816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.571 estimate D2E/DX2 ! ! R2 R(1,6) 1.5491 estimate D2E/DX2 ! ! R3 R(1,7) 1.07 estimate D2E/DX2 ! ! R4 R(1,8) 1.07 estimate D2E/DX2 ! ! R5 R(2,3) 1.3575 estimate D2E/DX2 ! ! R6 R(2,9) 1.07 estimate D2E/DX2 ! ! R7 R(3,4) 1.5076 estimate D2E/DX2 ! ! R8 R(3,10) 1.07 estimate D2E/DX2 ! ! R9 R(4,5) 1.5209 estimate D2E/DX2 ! ! R10 R(4,11) 1.07 estimate D2E/DX2 ! ! R11 R(4,12) 1.07 estimate D2E/DX2 ! ! R12 R(5,6) 1.5477 estimate D2E/DX2 ! ! R13 R(5,13) 1.07 estimate D2E/DX2 ! ! R14 R(5,14) 1.07 estimate D2E/DX2 ! ! R15 R(6,15) 1.07 estimate D2E/DX2 ! ! R16 R(6,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 103.8092 estimate D2E/DX2 ! ! A2 A(2,1,7) 112.6208 estimate D2E/DX2 ! ! A3 A(2,1,8) 109.5393 estimate D2E/DX2 ! ! A4 A(6,1,7) 112.1526 estimate D2E/DX2 ! ! A5 A(6,1,8) 109.9818 estimate D2E/DX2 ! ! A6 A(7,1,8) 108.6528 estimate D2E/DX2 ! ! A7 A(1,2,3) 114.7709 estimate D2E/DX2 ! ! A8 A(1,2,9) 122.5361 estimate D2E/DX2 ! ! A9 A(3,2,9) 122.672 estimate D2E/DX2 ! ! A10 A(2,3,4) 110.0898 estimate D2E/DX2 ! ! A11 A(2,3,10) 124.9839 estimate D2E/DX2 ! ! A12 A(4,3,10) 124.9242 estimate D2E/DX2 ! ! A13 A(3,4,5) 110.2545 estimate D2E/DX2 ! ! A14 A(3,4,11) 105.8413 estimate D2E/DX2 ! ! A15 A(3,4,12) 112.4766 estimate D2E/DX2 ! ! A16 A(5,4,11) 106.8867 estimate D2E/DX2 ! ! A17 A(5,4,12) 111.4518 estimate D2E/DX2 ! ! A18 A(11,4,12) 109.6241 estimate D2E/DX2 ! ! A19 A(4,5,6) 106.8348 estimate D2E/DX2 ! ! A20 A(4,5,13) 106.0753 estimate D2E/DX2 ! ! A21 A(4,5,14) 114.3356 estimate D2E/DX2 ! ! A22 A(6,5,13) 112.5796 estimate D2E/DX2 ! ! A23 A(6,5,14) 107.844 estimate D2E/DX2 ! ! A24 A(13,5,14) 109.2577 estimate D2E/DX2 ! ! A25 A(1,6,5) 110.3384 estimate D2E/DX2 ! ! A26 A(1,6,15) 113.4241 estimate D2E/DX2 ! ! A27 A(1,6,16) 104.9167 estimate D2E/DX2 ! ! A28 A(5,6,15) 108.6378 estimate D2E/DX2 ! ! A29 A(5,6,16) 109.7412 estimate D2E/DX2 ! ! A30 A(15,6,16) 109.7112 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -37.146 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 141.2238 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 84.3929 estimate D2E/DX2 ! ! D4 D(7,1,2,9) -97.2372 estimate D2E/DX2 ! ! D5 D(8,1,2,3) -154.5735 estimate D2E/DX2 ! ! D6 D(8,1,2,9) 23.7964 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 67.8091 estimate D2E/DX2 ! ! D8 D(2,1,6,15) -170.0478 estimate D2E/DX2 ! ! D9 D(2,1,6,16) -50.3251 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -54.0422 estimate D2E/DX2 ! ! D11 D(7,1,6,15) 68.1009 estimate D2E/DX2 ! ! D12 D(7,1,6,16) -172.1764 estimate D2E/DX2 ! ! D13 D(8,1,6,5) -175.0717 estimate D2E/DX2 ! ! D14 D(8,1,6,15) -52.9286 estimate D2E/DX2 ! ! D15 D(8,1,6,16) 66.7941 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -28.0998 estimate D2E/DX2 ! ! D17 D(1,2,3,10) 152.4018 estimate D2E/DX2 ! ! D18 D(9,2,3,4) 153.5328 estimate D2E/DX2 ! ! D19 D(9,2,3,10) -25.9656 estimate D2E/DX2 ! ! D20 D(2,3,4,5) 72.5484 estimate D2E/DX2 ! ! D21 D(2,3,4,11) -42.7007 estimate D2E/DX2 ! ! D22 D(2,3,4,12) -162.3839 estimate D2E/DX2 ! ! D23 D(10,3,4,5) -107.9528 estimate D2E/DX2 ! ! D24 D(10,3,4,11) 136.7981 estimate D2E/DX2 ! ! D25 D(10,3,4,12) 17.1149 estimate D2E/DX2 ! ! D26 D(3,4,5,6) -38.566 estimate D2E/DX2 ! ! D27 D(3,4,5,13) -158.876 estimate D2E/DX2 ! ! D28 D(3,4,5,14) 80.6572 estimate D2E/DX2 ! ! D29 D(11,4,5,6) 76.0224 estimate D2E/DX2 ! ! D30 D(11,4,5,13) -44.2876 estimate D2E/DX2 ! ! D31 D(11,4,5,14) -164.7544 estimate D2E/DX2 ! ! D32 D(12,4,5,6) -164.2162 estimate D2E/DX2 ! ! D33 D(12,4,5,13) 75.4739 estimate D2E/DX2 ! ! D34 D(12,4,5,14) -44.993 estimate D2E/DX2 ! ! D35 D(4,5,6,1) -28.4759 estimate D2E/DX2 ! ! D36 D(4,5,6,15) -153.3971 estimate D2E/DX2 ! ! D37 D(4,5,6,16) 86.6554 estimate D2E/DX2 ! ! D38 D(13,5,6,1) 87.5731 estimate D2E/DX2 ! ! D39 D(13,5,6,15) -37.348 estimate D2E/DX2 ! ! D40 D(13,5,6,16) -157.2955 estimate D2E/DX2 ! ! D41 D(14,5,6,1) -151.8219 estimate D2E/DX2 ! ! D42 D(14,5,6,15) 83.2569 estimate D2E/DX2 ! ! D43 D(14,5,6,16) -36.6906 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 1.237150 0.178335 1.497264 2 6 0 0.538323 -0.362966 0.198484 3 6 0 -0.785371 -0.077417 0.103713 4 6 0 -1.385888 0.057427 1.479996 5 6 0 -0.926265 1.353194 2.130379 6 6 0 0.558050 1.549551 1.738426 7 1 0 1.122086 -0.481240 2.331902 8 1 0 2.281838 0.315434 1.310902 9 1 0 1.071228 -0.891602 -0.564048 10 1 0 -1.326065 0.028091 -0.813575 11 1 0 -0.974353 -0.743486 2.057990 12 1 0 -2.453163 -0.018218 1.469830 13 1 0 -1.058809 1.219306 3.183663 14 1 0 -1.466437 2.221039 1.814215 15 1 0 1.037232 2.134212 2.495694 16 1 0 0.619544 2.056530 0.798165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.571048 0.000000 3 C 2.469409 1.357456 0.000000 4 C 2.625880 2.349807 1.507633 0.000000 5 C 2.541947 2.970260 2.484728 1.520942 0.000000 6 C 1.549054 2.455510 2.669099 2.464166 1.547700 7 H 1.070000 2.215003 2.960792 2.702932 2.757082 8 H 1.070000 2.176589 3.319549 3.680676 3.469930 9 H 2.328369 1.070000 2.134424 3.334096 4.035967 10 H 3.454362 2.157112 1.070000 2.294539 3.253092 11 H 2.460674 2.427086 2.073297 1.070000 2.098481 12 H 3.695645 3.268663 2.156689 1.070000 2.156041 13 H 3.032983 3.737072 3.352961 2.087924 1.070000 14 H 3.403304 3.647839 2.944922 2.190755 1.070000 15 H 2.205059 3.429574 3.732929 3.349058 2.144473 16 H 2.097092 2.494028 2.647599 2.912571 2.158473 6 7 8 9 10 6 C 0.000000 7 H 2.189626 0.000000 8 H 2.162699 1.738434 0.000000 9 H 3.394696 2.925322 2.537311 0.000000 10 H 3.518158 4.018319 4.196776 2.579751 0.000000 11 H 2.776401 2.130460 3.504602 3.328878 2.994148 12 H 3.405502 3.706745 4.749401 4.161826 2.546848 13 H 2.193628 2.893727 3.934989 4.799826 4.179514 14 H 2.134288 3.777666 4.234881 4.667377 3.425494 15 H 1.070000 2.621950 2.502145 4.303339 4.579540 16 H 1.070000 3.007520 2.461206 3.278891 3.240011 11 12 13 14 15 11 H 0.000000 12 H 1.748949 0.000000 13 H 2.264249 2.532373 0.000000 14 H 3.014960 2.471134 1.744998 0.000000 15 H 3.538250 4.227080 2.388251 2.596210 0.000000 16 H 3.459446 3.767923 3.034537 2.326099 1.749886 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 0.737425 1.130350 0.435989 2 6 0 1.483466 -0.159009 -0.063180 3 6 0 0.671361 -1.200718 -0.376255 4 6 0 -0.596411 -1.131535 0.436719 5 6 0 -1.482633 -0.001851 -0.064967 6 6 0 -0.545500 1.174221 -0.431044 7 1 0 0.516309 1.098759 1.482416 8 1 0 1.341083 1.991708 0.239618 9 1 0 2.546899 -0.202237 -0.173369 10 1 0 0.900743 -1.964603 -1.089532 11 1 0 -0.293072 -0.871250 1.429260 12 1 0 -1.122389 -2.063165 0.454378 13 1 0 -2.144531 0.235909 0.741421 14 1 0 -2.057935 -0.245318 -0.933673 15 1 0 -1.091975 2.089235 -0.336100 16 1 0 -0.201383 1.062205 -1.437988 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9275059 4.5296963 2.8367479 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 146.8527219391 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=895124. 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(RAM1) = 0.332448477192E-01 A.U. after 12 cycles NFock= 11 Conv=0.25D-08 -V/T= 1.0015 ********************************************************************** 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 -- -1.44235 -1.15018 -1.13589 -0.89890 -0.83135 Alpha occ. eigenvalues -- -0.68695 -0.62495 -0.60324 -0.53433 -0.51108 Alpha occ. eigenvalues -- -0.48161 -0.47644 -0.47407 -0.43639 -0.42127 Alpha occ. eigenvalues -- -0.41151 -0.34349 Alpha virt. eigenvalues -- 0.03982 0.14109 0.14588 0.14838 0.15461 Alpha virt. eigenvalues -- 0.16332 0.16457 0.17675 0.18165 0.18402 Alpha virt. eigenvalues -- 0.18729 0.18883 0.19173 0.19732 0.20235 Alpha virt. eigenvalues -- 0.20945 0.22106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.124722 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.187511 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.177687 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.132178 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.154250 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.159218 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 0.910310 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.916615 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.870450 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861112 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.915403 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.915799 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 0.922894 0.000000 0.000000 0.000000 14 H 0.000000 0.916202 0.000000 0.000000 15 H 0.000000 0.000000 0.919540 0.000000 16 H 0.000000 0.000000 0.000000 0.916109 Mulliken charges: 1 1 C -0.124722 2 C -0.187511 3 C -0.177687 4 C -0.132178 5 C -0.154250 6 C -0.159218 7 H 0.089690 8 H 0.083385 9 H 0.129550 10 H 0.138888 11 H 0.084597 12 H 0.084201 13 H 0.077106 14 H 0.083798 15 H 0.080460 16 H 0.083891 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.048353 2 C -0.057961 3 C -0.038799 4 C 0.036620 5 C 0.006654 6 C 0.005133 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1416 Y= 0.1568 Z= 0.0440 Tot= 0.2158 N-N= 1.468527219391D+02 E-N=-2.489762639690D+02 KE=-2.173470872160D+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 -0.044979989 0.008636166 -0.055032998 2 6 -0.002017465 0.024091066 0.032736168 3 6 0.028878341 -0.013537422 0.031102912 4 6 0.000747193 0.039735085 -0.035376423 5 6 0.037293025 -0.021918309 -0.026919739 6 6 -0.019730246 -0.044010852 0.015319493 7 1 -0.005941852 -0.020485322 0.024085547 8 1 0.032372024 0.003963360 -0.008020530 9 1 0.016268890 0.001342222 -0.010242310 10 1 -0.013206703 -0.006839049 -0.009242008 11 1 0.006567705 -0.033149757 0.024677047 12 1 -0.034350896 -0.000976905 -0.002435286 13 1 0.000116536 0.001034583 0.036857145 14 1 -0.020798064 0.024537702 -0.011707340 15 1 0.018706732 0.014250351 0.023827142 16 1 0.000074770 0.023327082 -0.029628821 ------------------------------------------------------------------- Cartesian Forces: Max 0.055032998 RMS 0.023982532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040669255 RMS 0.012309165 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 --- 0.00416 0.00690 0.01069 0.01362 0.01683 Eigenvalues --- 0.03075 0.03505 0.04243 0.04988 0.05060 Eigenvalues --- 0.05457 0.06092 0.06366 0.07237 0.07320 Eigenvalues --- 0.07784 0.07937 0.08769 0.09164 0.11176 Eigenvalues --- 0.11928 0.15987 0.15999 0.17624 0.19222 Eigenvalues --- 0.21934 0.24932 0.26022 0.26871 0.29444 Eigenvalues --- 0.30281 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.50612 RFO step: Lambda=-4.54825999D-02 EMin= 4.16453134D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.926 Iteration 1 RMS(Cart)= 0.06219612 RMS(Int)= 0.00235196 Iteration 2 RMS(Cart)= 0.00231994 RMS(Int)= 0.00089461 Iteration 3 RMS(Cart)= 0.00000460 RMS(Int)= 0.00089460 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00089460 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96885 -0.03685 0.00000 -0.12482 -0.12513 2.84372 R2 2.92729 -0.00561 0.00000 -0.01921 -0.01970 2.90759 R3 2.02201 0.03205 0.00000 0.07104 0.07104 2.09305 R4 2.02201 0.03351 0.00000 0.07427 0.07427 2.09628 R5 2.56522 -0.00340 0.00000 -0.00669 -0.00686 2.55836 R6 2.02201 0.01474 0.00000 0.03266 0.03266 2.05467 R7 2.84901 -0.00528 0.00000 -0.00360 -0.00370 2.84532 R8 2.02201 0.01392 0.00000 0.03086 0.03086 2.05286 R9 2.87416 0.00600 0.00000 0.02331 0.02398 2.89815 R10 2.02201 0.04067 0.00000 0.09013 0.09013 2.11214 R11 2.02201 0.03436 0.00000 0.07614 0.07614 2.09815 R12 2.92473 -0.00520 0.00000 -0.01599 -0.01562 2.90911 R13 2.02201 0.03614 0.00000 0.08009 0.08009 2.10210 R14 2.02201 0.03386 0.00000 0.07504 0.07504 2.09705 R15 2.02201 0.03303 0.00000 0.07320 0.07320 2.09520 R16 2.02201 0.03709 0.00000 0.08221 0.08221 2.10422 A1 1.81181 0.00351 0.00000 0.02837 0.02800 1.83981 A2 1.96560 -0.00265 0.00000 -0.02359 -0.02406 1.94154 A3 1.91182 -0.00146 0.00000 -0.00663 -0.00597 1.90585 A4 1.95743 0.00102 0.00000 0.00450 0.00408 1.96151 A5 1.91954 -0.00214 0.00000 -0.01137 -0.01047 1.90907 A6 1.89635 0.00161 0.00000 0.00849 0.00831 1.90466 A7 2.00313 0.00136 0.00000 0.01654 0.01416 2.01729 A8 2.13866 -0.00912 0.00000 -0.04613 -0.04489 2.09377 A9 2.14103 0.00774 0.00000 0.02961 0.03076 2.17179 A10 1.92143 0.01281 0.00000 0.07958 0.07702 1.99845 A11 2.18138 -0.00125 0.00000 -0.01645 -0.01601 2.16537 A12 2.18034 -0.01152 0.00000 -0.06263 -0.06228 2.11805 A13 1.92430 -0.00686 0.00000 -0.00380 -0.00718 1.91713 A14 1.84728 0.00015 0.00000 0.00172 0.00225 1.84953 A15 1.96309 0.00443 0.00000 0.00919 0.01032 1.97340 A16 1.86552 -0.00218 0.00000 -0.01523 -0.01409 1.85143 A17 1.94520 0.00684 0.00000 0.02546 0.02606 1.97126 A18 1.91330 -0.00310 0.00000 -0.02034 -0.02061 1.89269 A19 1.86462 -0.00037 0.00000 0.02724 0.02573 1.89035 A20 1.85136 -0.00049 0.00000 0.01235 0.01318 1.86454 A21 1.99553 0.00184 0.00000 -0.01650 -0.01633 1.97920 A22 1.96489 0.00140 0.00000 -0.01141 -0.01116 1.95373 A23 1.88223 -0.00220 0.00000 -0.00998 -0.00961 1.87262 A24 1.90691 -0.00004 0.00000 -0.00167 -0.00198 1.90493 A25 1.92577 0.00799 0.00000 0.03429 0.03215 1.95792 A26 1.97962 -0.00181 0.00000 -0.01720 -0.01750 1.96213 A27 1.83114 -0.00271 0.00000 0.00259 0.00381 1.83495 A28 1.89609 0.00044 0.00000 0.01774 0.01890 1.91499 A29 1.91535 -0.00489 0.00000 -0.03254 -0.03247 1.88288 A30 1.91482 0.00068 0.00000 -0.00723 -0.00753 1.90729 D1 -0.64832 -0.00273 0.00000 -0.04168 -0.04046 -0.68878 D2 2.46482 -0.00343 0.00000 -0.04048 -0.03873 2.42610 D3 1.47293 -0.00070 0.00000 -0.03090 -0.03111 1.44182 D4 -1.69711 -0.00139 0.00000 -0.02970 -0.02938 -1.72649 D5 -2.69782 -0.00144 0.00000 -0.04043 -0.04032 -2.73814 D6 0.41532 -0.00213 0.00000 -0.03923 -0.03859 0.37674 D7 1.18349 -0.00304 0.00000 -0.04040 -0.04147 1.14202 D8 -2.96789 0.00219 0.00000 -0.00401 -0.00516 -2.97305 D9 -0.87834 0.00025 0.00000 -0.02069 -0.02142 -0.89976 D10 -0.94321 -0.00260 0.00000 -0.03228 -0.03242 -0.97564 D11 1.18859 0.00263 0.00000 0.00411 0.00388 1.19247 D12 -3.00505 0.00069 0.00000 -0.01256 -0.01238 -3.01742 D13 -3.05558 -0.00385 0.00000 -0.03819 -0.03841 -3.09398 D14 -0.92378 0.00138 0.00000 -0.00180 -0.00210 -0.92588 D15 1.16578 -0.00056 0.00000 -0.01848 -0.01836 1.14742 D16 -0.49043 0.00558 0.00000 0.09441 0.09732 -0.39312 D17 2.65991 0.00109 0.00000 0.03326 0.03419 2.69410 D18 2.67965 0.00659 0.00000 0.09458 0.09689 2.77654 D19 -0.45319 0.00210 0.00000 0.03344 0.03375 -0.41943 D20 1.26621 -0.01291 0.00000 -0.14059 -0.14004 1.12617 D21 -0.74527 -0.00709 0.00000 -0.12182 -0.12132 -0.86658 D22 -2.83413 -0.00590 0.00000 -0.10328 -0.10338 -2.93751 D23 -1.88413 -0.00836 0.00000 -0.07920 -0.07855 -1.96268 D24 2.38758 -0.00254 0.00000 -0.06044 -0.05982 2.32776 D25 0.29871 -0.00135 0.00000 -0.04190 -0.04188 0.25683 D26 -0.67310 0.00890 0.00000 0.06450 0.06513 -0.60798 D27 -2.77291 0.00771 0.00000 0.05745 0.05747 -2.71544 D28 1.40773 0.00700 0.00000 0.06086 0.06072 1.46846 D29 1.32684 0.00445 0.00000 0.05632 0.05672 1.38356 D30 -0.77296 0.00326 0.00000 0.04927 0.04906 -0.72390 D31 -2.87551 0.00255 0.00000 0.05268 0.05232 -2.82319 D32 -2.86611 0.00323 0.00000 0.03664 0.03743 -2.82868 D33 1.31727 0.00204 0.00000 0.02958 0.02977 1.34704 D34 -0.78528 0.00133 0.00000 0.03300 0.03303 -0.75225 D35 -0.49700 0.00690 0.00000 0.04416 0.04383 -0.45317 D36 -2.67728 0.00353 0.00000 0.03065 0.03003 -2.64726 D37 1.51242 0.00535 0.00000 0.04805 0.04726 1.55968 D38 1.52844 0.00684 0.00000 0.06959 0.06953 1.59797 D39 -0.65185 0.00347 0.00000 0.05608 0.05573 -0.59611 D40 -2.74533 0.00529 0.00000 0.07348 0.07296 -2.67236 D41 -2.64979 0.00618 0.00000 0.05371 0.05402 -2.59578 D42 1.45311 0.00281 0.00000 0.04021 0.04022 1.49333 D43 -0.64037 0.00463 0.00000 0.05761 0.05745 -0.58292 Item Value Threshold Converged? Maximum Force 0.040669 0.000450 NO RMS Force 0.012309 0.000300 NO Maximum Displacement 0.201579 0.001800 NO RMS Displacement 0.061872 0.001200 NO Predicted change in Energy=-2.785020D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.242657 0.180756 1.450218 2 6 0 0.568088 -0.337908 0.209064 3 6 0 -0.769356 -0.138349 0.143798 4 6 0 -1.436238 0.065076 1.478319 5 6 0 -0.922122 1.356834 2.125680 6 6 0 0.561934 1.526870 1.753483 7 1 0 1.148756 -0.537623 2.287998 8 1 0 2.317712 0.351723 1.236728 9 1 0 1.157769 -0.812207 -0.571645 10 1 0 -1.330360 -0.073485 -0.784197 11 1 0 -1.081025 -0.770492 2.130158 12 1 0 -2.544210 0.020226 1.422311 13 1 0 -1.065318 1.246174 3.223243 14 1 0 -1.455450 2.266112 1.778934 15 1 0 1.084475 2.095213 2.549239 16 1 0 0.611787 2.099270 0.799669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504832 0.000000 3 C 2.420074 1.353824 0.000000 4 C 2.681539 2.406393 1.505676 0.000000 5 C 2.554540 2.960793 2.487321 1.533633 0.000000 6 C 1.538628 2.421294 2.671399 2.491033 1.539436 7 H 1.107593 2.167724 2.904508 2.775072 2.811378 8 H 1.109302 2.143098 3.311292 3.772621 3.506708 9 H 2.254132 1.087285 2.163274 3.420650 4.038099 10 H 3.417260 2.158841 1.086328 2.269226 3.268006 11 H 2.601286 2.568522 2.107693 1.117697 2.133257 12 H 3.790370 3.359557 2.193137 1.110292 2.216397 13 H 3.099271 3.776586 3.389318 2.139470 1.112382 14 H 3.425864 3.652413 2.987613 2.221553 1.109712 15 H 2.213146 3.415136 3.769833 3.409153 2.179687 16 H 2.121769 2.508099 2.710103 2.965285 2.159258 6 7 8 9 10 6 C 0.000000 7 H 2.211831 0.000000 8 H 2.175031 1.806257 0.000000 9 H 3.351496 2.872810 2.443443 0.000000 10 H 3.547074 3.974899 4.192060 2.604165 0.000000 11 H 2.849398 2.247457 3.689037 3.509085 3.006901 12 H 3.468108 3.833876 4.876742 4.286426 2.520098 13 H 2.210640 2.993115 4.023825 4.855947 4.227449 14 H 2.148712 3.860307 4.265632 4.672278 3.472608 15 H 1.108734 2.646546 2.506654 4.265956 4.652578 16 H 1.113503 3.075169 2.480951 3.264245 3.316841 11 12 13 14 15 11 H 0.000000 12 H 1.807538 0.000000 13 H 2.293910 2.633139 0.000000 14 H 3.079695 2.521226 1.810664 0.000000 15 H 3.616253 4.329306 2.407646 2.659661 0.000000 16 H 3.587666 3.830199 3.068251 2.293527 1.812304 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.002202 0.900429 0.426305 2 6 0 1.408697 -0.458169 -0.077175 3 6 0 0.392137 -1.314397 -0.334697 4 6 0 -0.887515 -1.001837 0.394587 5 6 0 -1.440200 0.348101 -0.078949 6 6 0 -0.251332 1.277913 -0.382110 7 1 0 0.811347 0.883535 1.517200 8 1 0 1.812199 1.626891 0.210187 9 1 0 2.459939 -0.686731 -0.234783 10 1 0 0.452607 -2.135033 -1.043928 11 1 0 -0.604115 -0.861448 1.466605 12 1 0 -1.634502 -1.820970 0.333109 13 1 0 -2.076684 0.742065 0.743896 14 1 0 -2.046783 0.275479 -1.005364 15 1 0 -0.552802 2.333486 -0.226631 16 1 0 0.034864 1.130484 -1.448058 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9180559 4.5134072 2.7909523 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 146.1672937012 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\New folder\jhCyclohexene_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993111 -0.009458 0.002974 0.116753 Ang= -13.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.675367692276E-02 A.U. after 11 cycles NFock= 10 Conv=0.98D-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 -0.009259312 0.005332962 -0.013276377 2 6 -0.012331181 0.005046566 0.007162655 3 6 0.010882701 -0.005008463 0.015369747 4 6 0.005675100 0.016650263 -0.013627911 5 6 0.015359814 -0.013422813 -0.009919678 6 6 -0.008605528 -0.011741725 0.007785544 7 1 -0.000544118 -0.002619390 0.006384489 8 1 0.007001425 0.000400464 0.000788337 9 1 0.004371630 0.004907097 -0.005422008 10 1 -0.006241356 -0.009357508 -0.001855396 11 1 -0.004234136 -0.006472054 0.004338796 12 1 -0.002230492 0.003325862 -0.001978518 13 1 0.001817025 0.003693763 0.004619812 14 1 -0.006573382 0.000881630 -0.001407057 15 1 0.003810014 -0.000222366 0.003353523 16 1 0.001101796 0.008605712 -0.002315956 ------------------------------------------------------------------- Cartesian Forces: Max 0.016650263 RMS 0.007597655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010382221 RMS 0.003366403 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= -2.65D-02 DEPred=-2.79D-02 R= 9.51D-01 TightC=F SS= 1.41D+00 RLast= 4.78D-01 DXNew= 5.0454D-01 1.4330D+00 Trust test= 9.51D-01 RLast= 4.78D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00399 0.00685 0.01106 0.01329 0.01696 Eigenvalues --- 0.03008 0.03363 0.04060 0.04819 0.05027 Eigenvalues --- 0.05389 0.06031 0.06294 0.07323 0.07546 Eigenvalues --- 0.08113 0.08181 0.08803 0.09293 0.11324 Eigenvalues --- 0.12070 0.15875 0.16028 0.18119 0.19839 Eigenvalues --- 0.22149 0.25357 0.26245 0.27031 0.28491 Eigenvalues --- 0.29912 0.36504 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.39853 0.51221 RFO step: Lambda=-1.34713111D-02 EMin= 3.99104267D-03 Quartic linear search produced a step of 0.38617. Iteration 1 RMS(Cart)= 0.08536201 RMS(Int)= 0.00476455 Iteration 2 RMS(Cart)= 0.00562831 RMS(Int)= 0.00183593 Iteration 3 RMS(Cart)= 0.00001685 RMS(Int)= 0.00183587 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00183587 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84372 -0.00252 -0.04832 0.02849 -0.01940 2.82432 R2 2.90759 -0.00522 -0.00761 -0.02162 -0.02957 2.87802 R3 2.09305 0.00657 0.02743 -0.00388 0.02355 2.11660 R4 2.09628 0.00670 0.02868 -0.00466 0.02402 2.12030 R5 2.55836 -0.00755 -0.00265 -0.01546 -0.01887 2.53948 R6 2.05467 0.00412 0.01261 0.00193 0.01455 2.06922 R7 2.84532 -0.01038 -0.00143 -0.03550 -0.03840 2.80692 R8 2.05286 0.00425 0.01192 0.00302 0.01494 2.06780 R9 2.89815 -0.00608 0.00926 -0.02749 -0.01750 2.88065 R10 2.11214 0.00602 0.03481 -0.01275 0.02206 2.13420 R11 2.09815 0.00219 0.02940 -0.02055 0.00885 2.10700 R12 2.90911 -0.00931 -0.00603 -0.03573 -0.04046 2.86865 R13 2.10210 0.00396 0.03093 -0.01604 0.01489 2.11698 R14 2.09705 0.00432 0.02898 -0.01296 0.01602 2.11307 R15 2.09520 0.00409 0.02827 -0.01307 0.01520 2.11040 R16 2.10422 0.00646 0.03175 -0.00838 0.02337 2.12758 A1 1.83981 0.00189 0.01081 0.02779 0.03581 1.87562 A2 1.94154 -0.00140 -0.00929 -0.00578 -0.01408 1.92746 A3 1.90585 0.00229 -0.00231 0.03289 0.03129 1.93714 A4 1.96151 -0.00105 0.00157 -0.02998 -0.02898 1.93253 A5 1.90907 -0.00136 -0.00405 -0.00321 -0.00639 1.90268 A6 1.90466 -0.00023 0.00321 -0.01853 -0.01600 1.88866 A7 2.01729 0.00042 0.00547 0.02689 0.02658 2.04386 A8 2.09377 -0.00154 -0.01734 -0.00827 -0.02271 2.07106 A9 2.17179 0.00112 0.01188 -0.01833 -0.00363 2.16817 A10 1.99845 0.00166 0.02974 0.01911 0.04124 2.03969 A11 2.16537 0.00184 -0.00618 0.00203 -0.00081 2.16456 A12 2.11805 -0.00357 -0.02405 -0.02146 -0.04241 2.07564 A13 1.91713 0.00305 -0.00277 0.04914 0.03970 1.95683 A14 1.84953 -0.00066 0.00087 0.00929 0.01038 1.85991 A15 1.97340 -0.00067 0.00398 -0.02325 -0.01607 1.95733 A16 1.85143 -0.00187 -0.00544 0.00335 -0.00086 1.85057 A17 1.97126 0.00042 0.01006 -0.02373 -0.01193 1.95933 A18 1.89269 -0.00052 -0.00796 -0.01236 -0.02118 1.87151 A19 1.89035 0.00257 0.00994 0.04982 0.05641 1.94676 A20 1.86454 0.00062 0.00509 0.00674 0.01249 1.87703 A21 1.97920 -0.00228 -0.00631 -0.03293 -0.03857 1.94064 A22 1.95373 -0.00150 -0.00431 -0.02405 -0.02726 1.92647 A23 1.87262 0.00082 -0.00371 0.01852 0.01538 1.88800 A24 1.90493 -0.00031 -0.00076 -0.01922 -0.02068 1.88424 A25 1.95792 -0.00109 0.01242 -0.00525 0.00391 1.96183 A26 1.96213 -0.00071 -0.00676 -0.01454 -0.02013 1.94200 A27 1.83495 0.00175 0.00147 0.02718 0.02926 1.86421 A28 1.91499 0.00285 0.00730 0.00954 0.01815 1.93313 A29 1.88288 -0.00164 -0.01254 0.00330 -0.00886 1.87402 A30 1.90729 -0.00135 -0.00291 -0.01977 -0.02296 1.88434 D1 -0.68878 -0.00100 -0.01563 -0.04996 -0.06290 -0.75168 D2 2.42610 -0.00106 -0.01495 -0.03846 -0.05047 2.37562 D3 1.44182 -0.00187 -0.01202 -0.07209 -0.08386 1.35796 D4 -1.72649 -0.00193 -0.01135 -0.06060 -0.07143 -1.79792 D5 -2.73814 -0.00154 -0.01557 -0.07725 -0.09248 -2.83062 D6 0.37674 -0.00161 -0.01490 -0.06575 -0.08006 0.29668 D7 1.14202 -0.00402 -0.01601 -0.07779 -0.09495 1.04707 D8 -2.97305 -0.00162 -0.00199 -0.08042 -0.08345 -3.05650 D9 -0.89976 -0.00254 -0.00827 -0.09522 -0.10417 -1.00393 D10 -0.97564 -0.00293 -0.01252 -0.07159 -0.08373 -1.05937 D11 1.19247 -0.00053 0.00150 -0.07422 -0.07223 1.12024 D12 -3.01742 -0.00145 -0.00478 -0.08903 -0.09295 -3.11037 D13 -3.09398 -0.00100 -0.01483 -0.02597 -0.04123 -3.13522 D14 -0.92588 0.00140 -0.00081 -0.02860 -0.02973 -0.95560 D15 1.14742 0.00048 -0.00709 -0.04341 -0.05045 1.09697 D16 -0.39312 0.00476 0.03758 0.13586 0.17690 -0.21622 D17 2.69410 0.00307 0.01320 0.12856 0.14302 2.83712 D18 2.77654 0.00487 0.03741 0.12356 0.16401 2.94054 D19 -0.41943 0.00318 0.01303 0.11627 0.13013 -0.28931 D20 1.12617 -0.00649 -0.05408 -0.14738 -0.20128 0.92488 D21 -0.86658 -0.00541 -0.04685 -0.17953 -0.22590 -1.09248 D22 -2.93751 -0.00398 -0.03992 -0.15740 -0.19781 -3.13533 D23 -1.96268 -0.00503 -0.03033 -0.14107 -0.17047 -2.13314 D24 2.32776 -0.00396 -0.02310 -0.17322 -0.19508 2.13268 D25 0.25683 -0.00253 -0.01617 -0.15109 -0.16699 0.08983 D26 -0.60798 0.00219 0.02515 0.01721 0.04494 -0.56304 D27 -2.71544 0.00221 0.02219 0.01462 0.03775 -2.67769 D28 1.46846 0.00355 0.02345 0.05383 0.07761 1.54607 D29 1.38356 0.00189 0.02190 0.05324 0.07643 1.45999 D30 -0.72390 0.00191 0.01895 0.05065 0.06924 -0.65467 D31 -2.82319 0.00325 0.02020 0.08987 0.10910 -2.71409 D32 -2.82868 0.00030 0.01446 0.02700 0.04374 -2.78494 D33 1.34704 0.00031 0.01150 0.02441 0.03654 1.38359 D34 -0.75225 0.00166 0.01275 0.06363 0.07641 -0.67584 D35 -0.45317 0.00143 0.01692 0.05518 0.07344 -0.37974 D36 -2.64726 0.00099 0.01160 0.07077 0.08304 -2.56421 D37 1.55968 0.00196 0.01825 0.08723 0.10575 1.66543 D38 1.59797 0.00293 0.02685 0.08065 0.10791 1.70588 D39 -0.59611 0.00249 0.02152 0.09624 0.11752 -0.47859 D40 -2.67236 0.00346 0.02818 0.11270 0.14023 -2.53214 D41 -2.59578 0.00220 0.02086 0.05477 0.07646 -2.51932 D42 1.49333 0.00175 0.01553 0.07036 0.08607 1.57940 D43 -0.58292 0.00272 0.02219 0.08682 0.10878 -0.47415 Item Value Threshold Converged? Maximum Force 0.010382 0.000450 NO RMS Force 0.003366 0.000300 NO Maximum Displacement 0.469918 0.001800 NO RMS Displacement 0.085387 0.001200 NO Predicted change in Energy=-1.103675D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.254665 0.208916 1.410305 2 6 0 0.561152 -0.311994 0.193170 3 6 0 -0.780572 -0.238979 0.174589 4 6 0 -1.453151 0.082599 1.459311 5 6 0 -0.893444 1.347901 2.099201 6 6 0 0.583133 1.521325 1.792527 7 1 0 1.183575 -0.531363 2.247838 8 1 0 2.340562 0.400681 1.203017 9 1 0 1.167559 -0.712624 -0.625825 10 1 0 -1.385698 -0.322155 -0.733292 11 1 0 -1.209430 -0.760440 2.170195 12 1 0 -2.562777 0.116930 1.355772 13 1 0 -1.055408 1.267317 3.204757 14 1 0 -1.434057 2.257205 1.736912 15 1 0 1.109756 2.012240 2.646261 16 1 0 0.663236 2.200631 0.898262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494566 0.000000 3 C 2.422766 1.343837 0.000000 4 C 2.711203 2.411686 1.485357 0.000000 5 C 2.527101 2.916171 2.497010 1.524375 0.000000 6 C 1.522980 2.432999 2.752469 2.515435 1.518027 7 H 1.120057 2.158053 2.870839 2.819760 2.804948 8 H 1.122014 2.166564 3.347881 3.815641 3.487000 9 H 2.236661 1.094983 2.158753 3.442135 3.989895 10 H 3.442174 2.156075 1.094232 2.230668 3.324818 11 H 2.754786 2.691597 2.106724 1.129368 2.133070 12 H 3.818940 3.360737 2.167515 1.114975 2.203326 13 H 3.110741 3.765256 3.395053 2.146704 1.120260 14 H 3.395789 3.600664 3.016427 2.192336 1.118190 15 H 2.191019 3.423549 3.840637 3.420651 2.180237 16 H 2.139838 2.611677 2.925744 3.046297 2.143048 6 7 8 9 10 6 C 0.000000 7 H 2.186634 0.000000 8 H 2.166085 1.816309 0.000000 9 H 3.343727 2.879418 2.441321 0.000000 10 H 3.695196 3.941074 4.261080 2.585177 0.000000 11 H 2.926152 2.405198 3.858248 3.670162 2.941666 12 H 3.472726 3.905280 4.913917 4.304683 2.437724 13 H 2.178011 3.027209 4.036166 4.851300 4.259547 14 H 2.147944 3.858646 4.240221 4.601176 3.571742 15 H 1.116778 2.575677 2.488968 4.258495 4.806045 16 H 1.125869 3.091261 2.479136 3.326295 3.636557 11 12 13 14 15 11 H 0.000000 12 H 1.806823 0.000000 13 H 2.281631 2.648452 0.000000 14 H 3.056856 2.449501 1.810475 0.000000 15 H 3.645959 4.329557 2.356854 2.712546 0.000000 16 H 3.727282 3.867594 3.024026 2.259463 1.813939 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.056178 0.844769 0.400590 2 6 0 1.369666 -0.525933 -0.105994 3 6 0 0.337295 -1.371944 -0.262121 4 6 0 -0.958068 -0.969096 0.342885 5 6 0 -1.386429 0.426888 -0.094672 6 6 0 -0.188612 1.328932 -0.331223 7 1 0 0.882145 0.822528 1.506820 8 1 0 1.901165 1.553076 0.192715 9 1 0 2.410410 -0.774765 -0.338203 10 1 0 0.378429 -2.283009 -0.866780 11 1 0 -0.787607 -0.907930 1.457637 12 1 0 -1.756105 -1.728772 0.172009 13 1 0 -2.038882 0.848472 0.712516 14 1 0 -1.985927 0.388679 -1.037800 15 1 0 -0.430209 2.386003 -0.063970 16 1 0 0.046399 1.294018 -1.431738 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8300287 4.6220580 2.7396421 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9965448614 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\New folder\jhCyclohexene_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999624 -0.005146 0.003159 0.026733 Ang= -3.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = -0.458970621608E-02 A.U. after 12 cycles NFock= 11 Conv=0.19D-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 0.002474375 -0.000117490 -0.004297692 2 6 -0.000327999 -0.001277158 0.002106926 3 6 0.004681373 0.004782744 -0.000125034 4 6 0.000031039 0.000913484 0.002845476 5 6 0.000505931 -0.003406169 -0.000251625 6 6 -0.000878074 0.001471178 -0.002573051 7 1 0.000271967 -0.000042356 0.000808028 8 1 -0.001079828 -0.001834608 -0.000122228 9 1 0.000359892 0.003760119 -0.001762617 10 1 -0.001325872 -0.008187066 0.000516420 11 1 -0.003635000 -0.001665061 -0.000334938 12 1 -0.000958204 0.003583771 -0.000938023 13 1 0.000129790 0.002091557 0.000862721 14 1 -0.002988639 -0.000581120 -0.000036441 15 1 0.000353715 -0.001533350 0.000979894 16 1 0.002385533 0.002041525 0.002322186 ------------------------------------------------------------------- Cartesian Forces: Max 0.008187066 RMS 0.002334237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003521743 RMS 0.001267467 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= -1.13D-02 DEPred=-1.10D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 7.55D-01 DXNew= 8.4853D-01 2.2653D+00 Trust test= 1.03D+00 RLast= 7.55D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00391 0.00647 0.01037 0.01141 0.01695 Eigenvalues --- 0.02904 0.03233 0.03845 0.04566 0.04931 Eigenvalues --- 0.05349 0.05989 0.06145 0.07402 0.08109 Eigenvalues --- 0.08201 0.08481 0.09158 0.09649 0.11522 Eigenvalues --- 0.12346 0.15878 0.16038 0.18614 0.20221 Eigenvalues --- 0.22213 0.25690 0.26389 0.27420 0.29392 Eigenvalues --- 0.30655 0.36300 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37344 Eigenvalues --- 0.39603 0.51632 RFO step: Lambda=-5.52398649D-03 EMin= 3.91021577D-03 Quartic linear search produced a step of 0.82546. Iteration 1 RMS(Cart)= 0.09383763 RMS(Int)= 0.02135157 Iteration 2 RMS(Cart)= 0.01604437 RMS(Int)= 0.00232436 Iteration 3 RMS(Cart)= 0.00041034 RMS(Int)= 0.00227869 Iteration 4 RMS(Cart)= 0.00000037 RMS(Int)= 0.00227869 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82432 -0.00155 -0.01601 -0.00308 -0.01849 2.80583 R2 2.87802 0.00215 -0.02441 0.02520 0.00041 2.87842 R3 2.11660 0.00061 0.01944 -0.01080 0.00864 2.12524 R4 2.12030 -0.00134 0.01983 -0.01987 -0.00004 2.12026 R5 2.53948 0.00016 -0.01558 0.01016 -0.00662 2.53286 R6 2.06922 0.00014 0.01201 -0.00766 0.00435 2.07357 R7 2.80692 0.00285 -0.03170 0.03854 0.00492 2.81183 R8 2.06780 0.00093 0.01233 -0.00433 0.00800 2.07580 R9 2.88065 -0.00084 -0.01444 0.01049 -0.00292 2.87773 R10 2.13420 0.00025 0.01821 -0.01176 0.00644 2.14064 R11 2.10700 0.00115 0.00731 -0.00027 0.00703 2.11403 R12 2.86865 0.00352 -0.03340 0.04526 0.01356 2.88222 R13 2.11698 0.00068 0.01229 -0.00576 0.00653 2.12351 R14 2.11307 0.00098 0.01322 -0.00499 0.00823 2.12131 R15 2.11040 0.00024 0.01255 -0.00787 0.00468 2.11509 R16 2.12758 -0.00044 0.01929 -0.01554 0.00375 2.13133 A1 1.87562 -0.00002 0.02956 0.00364 0.02936 1.90498 A2 1.92746 -0.00046 -0.01163 -0.00774 -0.01750 1.90996 A3 1.93714 0.00006 0.02583 -0.01808 0.00729 1.94443 A4 1.93253 -0.00003 -0.02392 0.00113 -0.02376 1.90877 A5 1.90268 0.00088 -0.00527 0.02496 0.02115 1.92383 A6 1.88866 -0.00041 -0.01321 -0.00350 -0.01725 1.87141 A7 2.04386 0.00030 0.02194 0.00653 0.02197 2.06583 A8 2.07106 -0.00024 -0.01875 0.00182 -0.01365 2.05740 A9 2.16817 -0.00006 -0.00299 -0.00851 -0.00834 2.15983 A10 2.03969 0.00156 0.03404 0.01614 0.03991 2.07960 A11 2.16456 -0.00076 -0.00067 -0.01423 -0.01220 2.15236 A12 2.07564 -0.00070 -0.03501 0.00778 -0.02448 2.05116 A13 1.95683 -0.00044 0.03277 -0.01273 0.01150 1.96833 A14 1.85991 -0.00046 0.00857 0.01069 0.01923 1.87914 A15 1.95733 0.00119 -0.01327 -0.00127 -0.01105 1.94628 A16 1.85057 0.00091 -0.00071 0.03327 0.03396 1.88453 A17 1.95933 -0.00087 -0.00985 -0.03077 -0.03853 1.92080 A18 1.87151 -0.00031 -0.01748 0.00650 -0.01155 1.85996 A19 1.94676 0.00011 0.04656 0.00390 0.04634 1.99310 A20 1.87703 0.00023 0.01031 0.00131 0.01181 1.88885 A21 1.94064 -0.00082 -0.03184 -0.00967 -0.04090 1.89974 A22 1.92647 0.00021 -0.02250 0.00873 -0.01287 1.91359 A23 1.88800 0.00086 0.01270 0.00680 0.02064 1.90864 A24 1.88424 -0.00063 -0.01707 -0.01157 -0.02945 1.85479 A25 1.96183 0.00045 0.00323 0.00969 0.00766 1.96949 A26 1.94200 -0.00028 -0.01662 -0.01679 -0.03126 1.91074 A27 1.86421 -0.00042 0.02416 0.00171 0.02589 1.89011 A28 1.93313 0.00008 0.01498 -0.02324 -0.00705 1.92608 A29 1.87402 0.00071 -0.00731 0.03690 0.03028 1.90430 A30 1.88434 -0.00058 -0.01895 -0.00568 -0.02484 1.85950 D1 -0.75168 -0.00003 -0.05192 0.01858 -0.02923 -0.78091 D2 2.37562 -0.00040 -0.04166 0.00665 -0.03109 2.34454 D3 1.35796 -0.00035 -0.06922 0.01766 -0.05059 1.30737 D4 -1.79792 -0.00071 -0.05897 0.00573 -0.05245 -1.85037 D5 -2.83062 -0.00112 -0.07634 -0.00361 -0.07878 -2.90940 D6 0.29668 -0.00148 -0.06609 -0.01553 -0.08064 0.21604 D7 1.04707 -0.00091 -0.07838 -0.02477 -0.10374 0.94333 D8 -3.05650 -0.00067 -0.06888 -0.06113 -0.13095 3.09574 D9 -1.00393 -0.00177 -0.08599 -0.07608 -0.16269 -1.16661 D10 -1.05937 -0.00032 -0.06912 -0.01826 -0.08630 -1.14567 D11 1.12024 -0.00009 -0.05962 -0.05462 -0.11351 1.00673 D12 -3.11037 -0.00118 -0.07673 -0.06957 -0.14525 3.02756 D13 -3.13522 -0.00036 -0.03404 -0.03019 -0.06375 3.08422 D14 -0.95560 -0.00012 -0.02454 -0.06655 -0.09096 -1.04657 D15 1.09697 -0.00121 -0.04164 -0.08151 -0.12270 0.97427 D16 -0.21622 0.00135 0.14602 -0.00654 0.14293 -0.07329 D17 2.83712 0.00256 0.11806 0.12370 0.24353 3.08065 D18 2.94054 0.00174 0.13538 0.00602 0.14493 3.08547 D19 -0.28931 0.00295 0.10741 0.13626 0.24553 -0.04377 D20 0.92488 -0.00154 -0.16615 -0.00507 -0.17112 0.75376 D21 -1.09248 -0.00213 -0.18647 -0.04467 -0.23093 -1.32342 D22 -3.13533 -0.00211 -0.16329 -0.05834 -0.22254 2.92532 D23 -2.13314 -0.00268 -0.14071 -0.12719 -0.26632 -2.39946 D24 2.13268 -0.00327 -0.16103 -0.16678 -0.32613 1.80654 D25 0.08983 -0.00325 -0.13785 -0.18046 -0.31774 -0.22791 D26 -0.56304 0.00124 0.03709 0.00558 0.04522 -0.51782 D27 -2.67769 0.00076 0.03116 -0.00842 0.02352 -2.65418 D28 1.54607 0.00185 0.06407 0.01026 0.07419 1.62026 D29 1.45999 0.00099 0.06309 0.03148 0.09623 1.55622 D30 -0.65467 0.00052 0.05715 0.01748 0.07453 -0.58014 D31 -2.71409 0.00160 0.09006 0.03616 0.12521 -2.58888 D32 -2.78494 0.00071 0.03610 0.04312 0.08167 -2.70328 D33 1.38359 0.00023 0.03017 0.02911 0.05996 1.44355 D34 -0.67584 0.00132 0.06307 0.04779 0.11064 -0.56519 D35 -0.37974 0.00087 0.06062 0.01836 0.08045 -0.29929 D36 -2.56421 0.00083 0.06855 0.05112 0.12106 -2.44315 D37 1.66543 0.00106 0.08729 0.04894 0.13713 1.80256 D38 1.70588 0.00137 0.08908 0.02833 0.11761 1.82349 D39 -0.47859 0.00134 0.09701 0.06109 0.15822 -0.32037 D40 -2.53214 0.00156 0.11575 0.05891 0.17429 -2.35785 D41 -2.51932 0.00124 0.06312 0.02336 0.08681 -2.43251 D42 1.57940 0.00120 0.07105 0.05611 0.12742 1.70681 D43 -0.47415 0.00143 0.08979 0.05393 0.14348 -0.33066 Item Value Threshold Converged? Maximum Force 0.003522 0.000450 NO RMS Force 0.001267 0.000300 NO Maximum Displacement 0.588335 0.001800 NO RMS Displacement 0.103644 0.001200 NO Predicted change in Energy=-5.091349D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.284797 0.243470 1.357658 2 6 0 0.560684 -0.285038 0.174053 3 6 0 -0.778972 -0.312069 0.206943 4 6 0 -1.481799 0.095995 1.453353 5 6 0 -0.884346 1.346389 2.084683 6 6 0 0.608101 1.525187 1.826071 7 1 0 1.255175 -0.517698 2.185027 8 1 0 2.364747 0.438102 1.123788 9 1 0 1.156198 -0.617424 -0.685548 10 1 0 -1.397068 -0.633488 -0.642339 11 1 0 -1.383027 -0.752558 2.197254 12 1 0 -2.577165 0.240681 1.278082 13 1 0 -1.073691 1.305943 3.191592 14 1 0 -1.438326 2.245213 1.703456 15 1 0 1.120332 1.902617 2.746885 16 1 0 0.753459 2.312867 1.032042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484784 0.000000 3 C 2.427327 1.340332 0.000000 4 C 2.772176 2.439985 1.487959 0.000000 5 C 2.539720 2.898305 2.507488 1.522831 0.000000 6 C 1.523196 2.451189 2.814437 2.559138 1.525204 7 H 1.124631 2.140202 2.844795 2.898791 2.839444 8 H 1.121993 2.163232 3.359514 3.875767 3.507836 9 H 2.220894 1.097284 2.152827 3.470287 3.961636 10 H 3.458532 2.149583 1.098468 2.220642 3.408731 11 H 2.968885 2.844280 2.126089 1.132778 2.160309 12 H 3.862783 3.367693 2.164802 1.118696 2.176886 13 H 3.170903 3.782584 3.407778 2.156849 1.123715 14 H 3.397344 3.568933 3.035455 2.164158 1.122547 15 H 2.170200 3.423230 3.868268 3.421724 2.183263 16 H 2.161192 2.742703 3.149512 3.176225 2.173601 6 7 8 9 10 6 C 0.000000 7 H 2.172771 0.000000 8 H 2.181917 1.808572 0.000000 9 H 3.346554 2.874012 2.418352 0.000000 10 H 3.843648 3.878376 4.291709 2.553682 0.000000 11 H 3.048030 2.648663 4.076250 3.844018 2.842123 12 H 3.477954 4.010551 4.948260 4.304670 2.417605 13 H 2.177415 3.124492 4.105097 4.868671 4.308711 14 H 2.172863 3.888513 4.250298 4.542421 3.713674 15 H 1.119255 2.488332 2.515516 4.258344 4.925035 16 H 1.127853 3.097288 2.473744 3.420368 4.013643 11 12 13 14 15 11 H 0.000000 12 H 1.804817 0.000000 13 H 2.306907 2.656452 0.000000 14 H 3.038671 2.344365 1.797147 0.000000 15 H 3.690373 4.311716 2.316791 2.784393 0.000000 16 H 3.913965 3.930337 3.002671 2.293316 1.800996 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.300711 0.446824 0.373224 2 6 0 1.120459 -0.936935 -0.134028 3 6 0 -0.123617 -1.429600 -0.211787 4 6 0 -1.259282 -0.614143 0.297442 5 6 0 -1.160465 0.851013 -0.105753 6 6 0 0.267981 1.356642 -0.279328 7 1 0 1.156148 0.458309 1.488465 8 1 0 2.336542 0.826345 0.168559 9 1 0 2.016278 -1.492468 -0.438862 10 1 0 -0.355551 -2.420223 -0.625918 11 1 0 -1.240644 -0.667411 1.428814 12 1 0 -2.244048 -1.035319 -0.025556 13 1 0 -1.686820 1.466190 0.673505 14 1 0 -1.727759 1.002916 -1.062421 15 1 0 0.367661 2.391654 0.134854 16 1 0 0.503470 1.427202 -1.380063 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7286991 4.6379894 2.6619940 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.4248692623 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\New folder\jhCyclohexene_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.986092 -0.007093 0.004220 0.165994 Ang= -19.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = -0.101019373362E-01 A.U. after 11 cycles NFock= 10 Conv=0.82D-08 -V/T= 0.9995 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 0.000901550 0.002500687 0.001739342 2 6 -0.001455582 -0.000953612 -0.000605729 3 6 -0.001139451 0.000485455 0.001544149 4 6 0.003458630 -0.002529578 0.002131928 5 6 0.002879686 0.000084541 0.000041662 6 6 -0.002902127 0.000498738 -0.002357955 7 1 0.000200184 0.000244956 -0.000339075 8 1 -0.001809609 0.000593323 -0.000368544 9 1 -0.000795902 0.000374270 -0.000271940 10 1 0.000677936 -0.001106492 0.000971541 11 1 -0.000737520 0.001957228 -0.002929006 12 1 -0.000084900 0.001249653 -0.001484886 13 1 0.001046834 -0.000102464 -0.000947465 14 1 0.001638097 -0.000095732 -0.000516430 15 1 -0.001011722 -0.000775614 0.001148310 16 1 -0.000866103 -0.002425360 0.002244099 ------------------------------------------------------------------- Cartesian Forces: Max 0.003458630 RMS 0.001490242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006112658 RMS 0.001097838 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= -5.51D-03 DEPred=-5.09D-03 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 9.74D-01 DXNew= 1.4270D+00 2.9206D+00 Trust test= 1.08D+00 RLast= 9.74D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00371 0.00577 0.00910 0.01134 0.01631 Eigenvalues --- 0.02800 0.03117 0.03741 0.04503 0.04813 Eigenvalues --- 0.05204 0.05896 0.06011 0.07606 0.08338 Eigenvalues --- 0.08671 0.08782 0.09403 0.09816 0.11636 Eigenvalues --- 0.12500 0.15914 0.16056 0.19018 0.20454 Eigenvalues --- 0.22146 0.25703 0.26757 0.27871 0.29519 Eigenvalues --- 0.31346 0.36595 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37303 0.37413 Eigenvalues --- 0.40086 0.52045 RFO step: Lambda=-1.05601842D-03 EMin= 3.71129006D-03 Quartic linear search produced a step of 0.23425. Iteration 1 RMS(Cart)= 0.04818597 RMS(Int)= 0.00129836 Iteration 2 RMS(Cart)= 0.00144184 RMS(Int)= 0.00047129 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00047129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80583 0.00121 -0.00433 0.00720 0.00298 2.80882 R2 2.87842 -0.00243 0.00010 -0.00981 -0.00998 2.86845 R3 2.12524 -0.00042 0.00202 -0.00162 0.00040 2.12565 R4 2.12026 -0.00156 -0.00001 -0.00516 -0.00517 2.11509 R5 2.53286 -0.00178 -0.00155 -0.00312 -0.00478 2.52808 R6 2.07357 -0.00033 0.00102 -0.00135 -0.00033 2.07324 R7 2.81183 -0.00303 0.00115 -0.01190 -0.01100 2.80084 R8 2.07580 -0.00081 0.00187 -0.00302 -0.00114 2.07466 R9 2.87773 -0.00072 -0.00068 -0.00247 -0.00287 2.87486 R10 2.14064 -0.00345 0.00151 -0.01123 -0.00972 2.13092 R11 2.11403 0.00048 0.00165 0.00196 0.00360 2.11763 R12 2.88222 -0.00611 0.00318 -0.02562 -0.02223 2.85998 R13 2.12351 -0.00111 0.00153 -0.00339 -0.00187 2.12165 R14 2.12131 -0.00071 0.00193 -0.00223 -0.00030 2.12100 R15 2.11509 0.00022 0.00110 0.00089 0.00199 2.11707 R16 2.13133 -0.00339 0.00088 -0.01109 -0.01021 2.12112 A1 1.90498 0.00038 0.00688 0.01158 0.01732 1.92230 A2 1.90996 -0.00043 -0.00410 0.00010 -0.00355 1.90641 A3 1.94443 0.00016 0.00171 -0.00870 -0.00699 1.93744 A4 1.90877 -0.00010 -0.00557 0.00444 -0.00127 1.90750 A5 1.92383 -0.00038 0.00495 -0.01244 -0.00682 1.91701 A6 1.87141 0.00035 -0.00404 0.00509 0.00091 1.87232 A7 2.06583 -0.00071 0.00515 0.00731 0.01129 2.07712 A8 2.05740 0.00110 -0.00320 0.00178 -0.00083 2.05657 A9 2.15983 -0.00039 -0.00195 -0.00920 -0.01060 2.14923 A10 2.07960 -0.00027 0.00935 0.00464 0.01208 2.09167 A11 2.15236 -0.00008 -0.00286 -0.00442 -0.00697 2.14539 A12 2.05116 0.00035 -0.00573 -0.00024 -0.00563 2.04553 A13 1.96833 0.00074 0.00269 0.00734 0.00843 1.97676 A14 1.87914 -0.00039 0.00450 -0.00338 0.00088 1.88002 A15 1.94628 -0.00096 -0.00259 -0.01438 -0.01644 1.92984 A16 1.88453 0.00017 0.00795 0.01043 0.01866 1.90319 A17 1.92080 0.00000 -0.00902 -0.00665 -0.01539 1.90541 A18 1.85996 0.00045 -0.00271 0.00772 0.00505 1.86501 A19 1.99310 0.00041 0.01086 0.01005 0.01997 2.01308 A20 1.88885 0.00012 0.00277 0.00161 0.00436 1.89320 A21 1.89974 0.00059 -0.00958 0.00575 -0.00339 1.89635 A22 1.91359 -0.00044 -0.00302 -0.00480 -0.00764 1.90596 A23 1.90864 -0.00117 0.00483 -0.02166 -0.01666 1.89198 A24 1.85479 0.00052 -0.00690 0.00946 0.00232 1.85712 A25 1.96949 0.00047 0.00179 0.01306 0.01332 1.98282 A26 1.91074 0.00014 -0.00732 0.00185 -0.00478 1.90596 A27 1.89011 0.00005 0.00607 -0.00305 0.00304 1.89315 A28 1.92608 -0.00061 -0.00165 -0.01362 -0.01496 1.91112 A29 1.90430 -0.00061 0.00709 -0.00868 -0.00130 1.90300 A30 1.85950 0.00058 -0.00582 0.01048 0.00451 1.86401 D1 -0.78091 0.00055 -0.00685 0.03576 0.02978 -0.75112 D2 2.34454 0.00013 -0.00728 0.02847 0.02194 2.36648 D3 1.30737 0.00040 -0.01185 0.04822 0.03660 1.34397 D4 -1.85037 -0.00002 -0.01229 0.04093 0.02876 -1.82162 D5 -2.90940 0.00067 -0.01845 0.04924 0.03124 -2.87816 D6 0.21604 0.00025 -0.01889 0.04195 0.02340 0.23944 D7 0.94333 -0.00062 -0.02430 -0.04274 -0.06703 0.87630 D8 3.09574 -0.00098 -0.03067 -0.04982 -0.08062 3.01512 D9 -1.16661 -0.00019 -0.03811 -0.03804 -0.07615 -1.24277 D10 -1.14567 -0.00027 -0.02022 -0.05251 -0.07246 -1.21813 D11 1.00673 -0.00063 -0.02659 -0.05958 -0.08604 0.92069 D12 3.02756 0.00016 -0.03402 -0.04781 -0.08158 2.94599 D13 3.08422 -0.00042 -0.01493 -0.05403 -0.06881 3.01541 D14 -1.04657 -0.00078 -0.02131 -0.06110 -0.08239 -1.12896 D15 0.97427 0.00001 -0.02874 -0.04933 -0.07793 0.89634 D16 -0.07329 0.00035 0.03348 0.00007 0.03419 -0.03910 D17 3.08065 -0.00005 0.05705 0.00226 0.05968 3.14033 D18 3.08547 0.00078 0.03395 0.00770 0.04236 3.12783 D19 -0.04377 0.00039 0.05752 0.00989 0.06785 0.02408 D20 0.75376 -0.00091 -0.04008 -0.02985 -0.06994 0.68382 D21 -1.32342 -0.00131 -0.05409 -0.04493 -0.09895 -1.42237 D22 2.92532 -0.00109 -0.05213 -0.04427 -0.09654 2.82878 D23 -2.39946 -0.00054 -0.06238 -0.03195 -0.09402 -2.49348 D24 1.80654 -0.00094 -0.07640 -0.04702 -0.12303 1.68351 D25 -0.22791 -0.00072 -0.07443 -0.04636 -0.12062 -0.34852 D26 -0.51782 -0.00005 0.01059 0.01607 0.02710 -0.49072 D27 -2.65418 0.00015 0.00551 0.01428 0.01995 -2.63423 D28 1.62026 -0.00084 0.01738 -0.00074 0.01668 1.63694 D29 1.55622 0.00002 0.02254 0.02315 0.04607 1.60229 D30 -0.58014 0.00022 0.01746 0.02136 0.03892 -0.54121 D31 -2.58888 -0.00077 0.02933 0.00634 0.03565 -2.55323 D32 -2.70328 0.00066 0.01913 0.03466 0.05415 -2.64913 D33 1.44355 0.00086 0.01405 0.03287 0.04700 1.49055 D34 -0.56519 -0.00013 0.02592 0.01785 0.04373 -0.52147 D35 -0.29929 0.00011 0.01885 0.01376 0.03293 -0.26635 D36 -2.44315 0.00004 0.02836 0.01213 0.04083 -2.40232 D37 1.80256 0.00006 0.03212 0.01238 0.04465 1.84720 D38 1.82349 0.00022 0.02755 0.01925 0.04686 1.87035 D39 -0.32037 0.00016 0.03706 0.01762 0.05476 -0.26561 D40 -2.35785 0.00017 0.04083 0.01787 0.05858 -2.29927 D41 -2.43251 -0.00006 0.02033 0.01557 0.03614 -2.39636 D42 1.70681 -0.00013 0.02985 0.01394 0.04404 1.75085 D43 -0.33066 -0.00012 0.03361 0.01419 0.04786 -0.28281 Item Value Threshold Converged? Maximum Force 0.006113 0.000450 NO RMS Force 0.001098 0.000300 NO Maximum Displacement 0.200800 0.001800 NO RMS Displacement 0.048048 0.001200 NO Predicted change in Energy=-7.223131D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.297471 0.264639 1.337979 2 6 0 0.554734 -0.291450 0.176781 3 6 0 -0.781171 -0.343248 0.225614 4 6 0 -1.492515 0.104288 1.446448 5 6 0 -0.875572 1.341237 2.081840 6 6 0 0.609055 1.518031 1.847056 7 1 0 1.328003 -0.502533 2.160043 8 1 0 2.356678 0.498502 1.062073 9 1 0 1.136322 -0.620126 -0.693494 10 1 0 -1.393327 -0.739747 -0.594971 11 1 0 -1.465516 -0.743435 2.189548 12 1 0 -2.571825 0.305333 1.221900 13 1 0 -1.073619 1.310082 3.186523 14 1 0 -1.406835 2.248979 1.690030 15 1 0 1.101234 1.848534 2.797643 16 1 0 0.765982 2.339104 1.097987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486363 0.000000 3 C 2.434674 1.337801 0.000000 4 C 2.796694 2.441289 1.482138 0.000000 5 C 2.536634 2.888025 2.508380 1.521309 0.000000 6 C 1.517916 2.463126 2.833048 2.564323 1.513439 7 H 1.124844 2.139119 2.866357 2.971997 2.874256 8 H 1.119257 2.157492 3.354744 3.888372 3.492502 9 H 2.221635 1.097111 2.144342 3.466253 3.949322 10 H 3.462005 2.142781 1.097864 2.211250 3.429851 11 H 3.061940 2.887374 2.117903 1.127635 2.169214 12 H 3.871251 3.350193 2.149345 1.120603 2.165609 13 H 3.183101 3.778225 3.403822 2.158072 1.122728 14 H 3.372658 3.548444 3.042303 2.160179 1.122386 15 H 2.162835 3.427406 3.868164 3.405239 2.162750 16 H 2.154875 2.795185 3.217100 3.196347 2.158334 6 7 8 9 10 6 C 0.000000 7 H 2.167378 0.000000 8 H 2.170213 1.807148 0.000000 9 H 3.362161 2.862385 2.413010 0.000000 10 H 3.882086 3.879691 4.282709 2.534391 0.000000 11 H 3.087940 2.804041 4.174060 3.885447 2.785457 12 H 3.461134 4.091627 4.934876 4.274993 2.404594 13 H 2.160741 3.179154 4.115688 4.864573 4.313202 14 H 2.150059 3.907821 4.197920 4.514487 3.762166 15 H 1.120307 2.446524 2.531982 4.275928 4.942860 16 H 1.122449 3.085244 2.432986 3.479023 4.124081 11 12 13 14 15 11 H 0.000000 12 H 1.805596 0.000000 13 H 2.316134 2.667187 0.000000 14 H 3.034387 2.313894 1.797790 0.000000 15 H 3.698146 4.284366 2.274014 2.770843 0.000000 16 H 3.958931 3.910567 2.967321 2.253835 1.800523 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.379704 0.160328 0.348261 2 6 0 0.888679 -1.156889 -0.134553 3 6 0 -0.429662 -1.377713 -0.188642 4 6 0 -1.372223 -0.332936 0.276926 5 6 0 -0.942455 1.076185 -0.102624 6 6 0 0.549644 1.279912 -0.253072 7 1 0 1.297747 0.197938 1.469485 8 1 0 2.458680 0.305981 0.088780 9 1 0 1.634231 -1.896246 -0.452602 10 1 0 -0.862204 -2.325295 -0.535487 11 1 0 -1.439343 -0.407185 1.400110 12 1 0 -2.401223 -0.524260 -0.123458 13 1 0 -1.336340 1.788631 0.670547 14 1 0 -1.437402 1.353878 -1.070954 15 1 0 0.843945 2.251830 0.220057 16 1 0 0.799788 1.361401 -1.344254 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7058550 4.6708354 2.6394843 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.4104856107 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\New folder\jhCyclohexene_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994192 -0.001890 0.000409 0.107607 Ang= -12.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = -0.108534449017E-01 A.U. after 11 cycles NFock= 10 Conv=0.33D-08 -V/T= 0.9995 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 0.000132266 -0.000719197 -0.000454075 2 6 0.001482332 0.001138633 0.000211868 3 6 -0.000243513 -0.001515020 -0.000179054 4 6 -0.000456219 0.000119307 0.001982742 5 6 -0.003417125 0.000067876 0.001248269 6 6 0.002345899 0.000229505 -0.000561050 7 1 0.000072003 -0.000093531 -0.000600295 8 1 0.000525024 0.000471263 -0.000581248 9 1 0.000205877 -0.000781853 0.000164696 10 1 -0.000048241 0.000159224 -0.000492554 11 1 -0.000162076 0.000923795 -0.000368353 12 1 -0.000500822 0.000255740 -0.000436196 13 1 -0.000377676 -0.000631950 -0.000071161 14 1 -0.000432033 0.000268000 -0.000225432 15 1 0.000560301 -0.000033598 0.000719126 16 1 0.000314003 0.000141805 -0.000357282 ------------------------------------------------------------------- Cartesian Forces: Max 0.003417125 RMS 0.000860570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004154649 RMS 0.000615564 Search for a local minimum. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -7.52D-04 DEPred=-7.22D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 4.11D-01 DXNew= 2.4000D+00 1.2324D+00 Trust test= 1.04D+00 RLast= 4.11D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00334 0.00428 0.00947 0.01130 0.01655 Eigenvalues --- 0.02771 0.03029 0.03686 0.04487 0.04803 Eigenvalues --- 0.05160 0.05805 0.05851 0.07749 0.08471 Eigenvalues --- 0.08878 0.09056 0.09551 0.09888 0.11699 Eigenvalues --- 0.12568 0.15880 0.16057 0.19280 0.20594 Eigenvalues --- 0.22170 0.25737 0.26817 0.28912 0.29559 Eigenvalues --- 0.32905 0.36851 0.36972 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37332 0.37867 Eigenvalues --- 0.43101 0.54969 RFO step: Lambda=-3.18249079D-04 EMin= 3.34375033D-03 Quartic linear search produced a step of 0.09514. Iteration 1 RMS(Cart)= 0.02822502 RMS(Int)= 0.00039260 Iteration 2 RMS(Cart)= 0.00048025 RMS(Int)= 0.00011375 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00011375 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80882 -0.00074 0.00028 -0.00010 0.00021 2.80902 R2 2.86845 0.00084 -0.00095 0.00291 0.00191 2.87035 R3 2.12565 -0.00037 0.00004 -0.00207 -0.00204 2.12361 R4 2.11509 0.00074 -0.00049 0.00037 -0.00012 2.11497 R5 2.52808 0.00160 -0.00046 0.00239 0.00194 2.53001 R6 2.07324 0.00021 -0.00003 0.00015 0.00012 2.07336 R7 2.80084 0.00187 -0.00105 0.00411 0.00305 2.80389 R8 2.07466 0.00034 -0.00011 0.00043 0.00032 2.07498 R9 2.87486 -0.00024 -0.00027 -0.00287 -0.00310 2.87176 R10 2.13092 -0.00094 -0.00092 -0.00552 -0.00645 2.12447 R11 2.11763 0.00062 0.00034 0.00092 0.00126 2.11890 R12 2.85998 0.00415 -0.00212 0.01257 0.01046 2.87044 R13 2.12165 0.00001 -0.00018 -0.00157 -0.00175 2.11990 R14 2.12100 0.00050 -0.00003 0.00017 0.00014 2.12115 R15 2.11707 0.00085 0.00019 0.00154 0.00173 2.11880 R16 2.12112 0.00039 -0.00097 -0.00154 -0.00251 2.11861 A1 1.92230 0.00015 0.00165 0.00870 0.00996 1.93226 A2 1.90641 -0.00044 -0.00034 -0.00409 -0.00434 1.90207 A3 1.93744 -0.00002 -0.00067 -0.00439 -0.00494 1.93249 A4 1.90750 0.00014 -0.00012 0.00336 0.00327 1.91076 A5 1.91701 0.00004 -0.00065 -0.00460 -0.00505 1.91196 A6 1.87232 0.00013 0.00009 0.00090 0.00093 1.87324 A7 2.07712 0.00015 0.00107 0.00835 0.00907 2.08619 A8 2.05657 -0.00012 -0.00008 -0.00301 -0.00299 2.05358 A9 2.14923 -0.00002 -0.00101 -0.00492 -0.00583 2.14340 A10 2.09167 0.00048 0.00115 0.00820 0.00901 2.10068 A11 2.14539 -0.00044 -0.00066 -0.00550 -0.00602 2.13938 A12 2.04553 -0.00003 -0.00054 -0.00244 -0.00282 2.04271 A13 1.97676 0.00012 0.00080 0.00684 0.00736 1.98412 A14 1.88002 0.00006 0.00008 0.00069 0.00077 1.88079 A15 1.92984 -0.00003 -0.00156 -0.00451 -0.00594 1.92390 A16 1.90319 -0.00032 0.00178 -0.00195 -0.00014 1.90306 A17 1.90541 0.00007 -0.00146 -0.00240 -0.00377 1.90165 A18 1.86501 0.00009 0.00048 0.00111 0.00156 1.86657 A19 2.01308 -0.00066 0.00190 0.00375 0.00534 2.01842 A20 1.89320 -0.00049 0.00041 -0.00724 -0.00679 1.88642 A21 1.89635 0.00027 -0.00032 -0.00134 -0.00151 1.89484 A22 1.90596 0.00088 -0.00073 0.00333 0.00274 1.90870 A23 1.89198 0.00006 -0.00159 -0.00048 -0.00201 1.88997 A24 1.85712 -0.00001 0.00022 0.00191 0.00206 1.85918 A25 1.98282 0.00044 0.00127 0.01040 0.01127 1.99408 A26 1.90596 -0.00025 -0.00045 -0.00424 -0.00452 1.90145 A27 1.89315 -0.00041 0.00029 -0.00493 -0.00459 1.88856 A28 1.91112 0.00015 -0.00142 -0.00105 -0.00236 1.90876 A29 1.90300 -0.00007 -0.00012 -0.00085 -0.00084 1.90216 A30 1.86401 0.00012 0.00043 0.00007 0.00042 1.86443 D1 -0.75112 0.00028 0.00283 0.02740 0.03037 -0.72075 D2 2.36648 0.00049 0.00209 0.04623 0.04843 2.41490 D3 1.34397 0.00027 0.00348 0.03432 0.03781 1.38177 D4 -1.82162 0.00048 0.00274 0.05315 0.05586 -1.76575 D5 -2.87816 0.00015 0.00297 0.03025 0.03333 -2.84483 D6 0.23944 0.00035 0.00223 0.04908 0.05139 0.29083 D7 0.87630 -0.00042 -0.00638 -0.03783 -0.04421 0.83209 D8 3.01512 -0.00011 -0.00767 -0.03514 -0.04283 2.97229 D9 -1.24277 -0.00033 -0.00725 -0.04007 -0.04726 -1.29002 D10 -1.21813 -0.00006 -0.00689 -0.04025 -0.04712 -1.26525 D11 0.92069 0.00025 -0.00819 -0.03756 -0.04574 0.87495 D12 2.94599 0.00003 -0.00776 -0.04249 -0.05017 2.89582 D13 3.01541 -0.00033 -0.00655 -0.04064 -0.04721 2.96820 D14 -1.12896 -0.00002 -0.00784 -0.03795 -0.04583 -1.17479 D15 0.89634 -0.00024 -0.00741 -0.04288 -0.05026 0.84608 D16 -0.03910 0.00034 0.00325 0.00834 0.01162 -0.02748 D17 3.14033 -0.00004 0.00568 0.00001 0.00568 -3.13717 D18 3.12783 0.00013 0.00403 -0.01159 -0.00747 3.12036 D19 0.02408 -0.00026 0.00646 -0.01992 -0.01340 0.01067 D20 0.68382 -0.00039 -0.00665 -0.03223 -0.03893 0.64489 D21 -1.42237 -0.00011 -0.00941 -0.03454 -0.04394 -1.46631 D22 2.82878 -0.00023 -0.00918 -0.03381 -0.04304 2.78575 D23 -2.49348 -0.00004 -0.00895 -0.02445 -0.03340 -2.52688 D24 1.68351 0.00024 -0.01171 -0.02676 -0.03841 1.64510 D25 -0.34852 0.00012 -0.01148 -0.02603 -0.03751 -0.38603 D26 -0.49072 0.00044 0.00258 0.02027 0.02293 -0.46779 D27 -2.63423 0.00014 0.00190 0.01890 0.02089 -2.61333 D28 1.63694 0.00027 0.00159 0.02121 0.02284 1.65978 D29 1.60229 0.00037 0.00438 0.02420 0.02860 1.63089 D30 -0.54121 0.00007 0.00370 0.02283 0.02656 -0.51465 D31 -2.55323 0.00020 0.00339 0.02514 0.02850 -2.52473 D32 -2.64913 0.00034 0.00515 0.02309 0.02829 -2.62084 D33 1.49055 0.00004 0.00447 0.02173 0.02625 1.51680 D34 -0.52147 0.00017 0.00416 0.02403 0.02820 -0.49327 D35 -0.26635 0.00034 0.00313 0.01306 0.01629 -0.25006 D36 -2.40232 0.00025 0.00388 0.01209 0.01605 -2.38628 D37 1.84720 0.00006 0.00425 0.01308 0.01734 1.86455 D38 1.87035 -0.00009 0.00446 0.00881 0.01331 1.88367 D39 -0.26561 -0.00019 0.00521 0.00784 0.01307 -0.25255 D40 -2.29927 -0.00038 0.00557 0.00883 0.01437 -2.28491 D41 -2.39636 0.00040 0.00344 0.01259 0.01613 -2.38024 D42 1.75085 0.00031 0.00419 0.01162 0.01588 1.76674 D43 -0.28281 0.00012 0.00455 0.01261 0.01718 -0.26562 Item Value Threshold Converged? Maximum Force 0.004155 0.000450 NO RMS Force 0.000616 0.000300 NO Maximum Displacement 0.106591 0.001800 NO RMS Displacement 0.028159 0.001200 NO Predicted change in Energy=-1.724845D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.310211 0.277219 1.323830 2 6 0 0.555274 -0.299202 0.180411 3 6 0 -0.781100 -0.358994 0.235039 4 6 0 -1.504251 0.113619 1.441360 5 6 0 -0.880466 1.340640 2.085338 6 6 0 0.611480 1.514938 1.859517 7 1 0 1.384408 -0.493329 2.138448 8 1 0 2.354076 0.539701 1.017163 9 1 0 1.131474 -0.655071 -0.682806 10 1 0 -1.387913 -0.778061 -0.578496 11 1 0 -1.513258 -0.727444 2.187287 12 1 0 -2.573456 0.338360 1.189279 13 1 0 -1.087449 1.298897 3.187091 14 1 0 -1.404603 2.253849 1.696428 15 1 0 1.099781 1.821062 2.821281 16 1 0 0.774889 2.352005 1.131831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486472 0.000000 3 C 2.442093 1.338826 0.000000 4 C 2.821662 2.449910 1.483753 0.000000 5 C 2.551436 2.894681 2.514406 1.519670 0.000000 6 C 1.518926 2.472582 2.844263 2.571939 1.518972 7 H 1.123766 2.135195 2.886249 3.032931 2.914775 8 H 1.119193 2.153973 3.353908 3.904891 3.499251 9 H 2.219842 1.097174 2.141971 3.471313 3.961487 10 H 3.465881 2.140379 1.098033 2.210983 3.441279 11 H 3.118795 2.913721 2.117330 1.124223 2.165131 12 H 3.886478 3.348620 2.146956 1.121273 2.161875 13 H 3.203802 3.780553 3.399568 2.150856 1.121804 14 H 3.378774 3.557737 3.058000 2.157678 1.122462 15 H 2.161040 3.430190 3.870272 3.405955 2.166517 16 H 2.151319 2.825301 3.251901 3.209464 2.161535 6 7 8 9 10 6 C 0.000000 7 H 2.169874 0.000000 8 H 2.167322 1.806844 0.000000 9 H 3.382712 2.837183 2.410836 0.000000 10 H 3.898631 3.892122 4.276108 2.524543 0.000000 11 H 3.106481 2.907518 4.234515 3.903495 2.769084 12 H 3.460834 4.154193 4.934646 4.268268 2.403526 13 H 2.166907 3.228282 4.138727 4.870083 4.310878 14 H 2.153411 3.939664 4.186570 4.533680 3.790519 15 H 1.121222 2.429749 2.543616 4.290788 4.950004 16 H 1.121121 3.079077 2.406538 3.530236 4.171360 11 12 13 14 15 11 H 0.000000 12 H 1.804433 0.000000 13 H 2.299343 2.668725 0.000000 14 H 3.023385 2.300547 1.798498 0.000000 15 H 3.704701 4.284216 2.278256 2.779305 0.000000 16 H 3.979022 3.907619 2.966722 2.253573 1.800471 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.396380 0.142183 0.329946 2 6 0 0.874315 -1.170845 -0.131575 3 6 0 -0.447880 -1.376334 -0.176637 4 6 0 -1.387141 -0.315389 0.263486 5 6 0 -0.933801 1.089408 -0.097658 6 6 0 0.566522 1.280160 -0.238805 7 1 0 1.359339 0.176087 1.452590 8 1 0 2.466195 0.271432 0.027647 9 1 0 1.604932 -1.933634 -0.428464 10 1 0 -0.887541 -2.327339 -0.505214 11 1 0 -1.491357 -0.391335 1.380289 12 1 0 -2.404750 -0.493122 -0.172558 13 1 0 -1.326410 1.793372 0.682559 14 1 0 -1.418905 1.383590 -1.066189 15 1 0 0.868435 2.236650 0.262307 16 1 0 0.819692 1.389206 -1.325509 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6924398 4.6483945 2.6126423 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2211974737 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\New folder\jhCyclohexene_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.001100 -0.000315 0.006363 Ang= -0.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = -0.110383224618E-01 A.U. after 10 cycles NFock= 9 Conv=0.67D-08 -V/T= 0.9995 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 -0.002163244 -0.000137534 -0.000972791 2 6 -0.000787108 0.000837040 0.001654650 3 6 0.001522702 0.000161729 0.000979919 4 6 0.000528653 0.000305089 -0.001299579 5 6 0.000986714 0.000157031 -0.000176578 6 6 -0.000604409 -0.001516409 0.000217474 7 1 0.000057893 -0.000292697 0.000035256 8 1 0.000895682 0.000428243 -0.000428229 9 1 0.000391179 -0.000363409 -0.000090413 10 1 -0.000257507 0.000060308 -0.000356049 11 1 -0.000174288 -0.000755965 0.000715789 12 1 -0.000533177 -0.000034158 -0.000338323 13 1 0.000223181 0.000024659 0.000554668 14 1 -0.000068648 0.000375624 -0.000071526 15 1 0.000047974 -0.000094801 0.000290588 16 1 -0.000065599 0.000845249 -0.000714856 ------------------------------------------------------------------- Cartesian Forces: Max 0.002163244 RMS 0.000705762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001822827 RMS 0.000377986 Search for a local minimum. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -1.85D-04 DEPred=-1.72D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.24D-01 DXNew= 2.4000D+00 6.7260D-01 Trust test= 1.07D+00 RLast= 2.24D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00273 0.00375 0.00928 0.01122 0.01629 Eigenvalues --- 0.02755 0.03032 0.03642 0.04431 0.04797 Eigenvalues --- 0.05131 0.05742 0.05818 0.07826 0.08572 Eigenvalues --- 0.08964 0.09175 0.09647 0.09960 0.11781 Eigenvalues --- 0.12592 0.15928 0.16079 0.19520 0.20709 Eigenvalues --- 0.22193 0.26193 0.26822 0.28927 0.29603 Eigenvalues --- 0.35907 0.36949 0.37084 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37297 0.37648 0.40003 Eigenvalues --- 0.41930 0.59103 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-2.46373874D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.17515 -0.17515 Iteration 1 RMS(Cart)= 0.01751642 RMS(Int)= 0.00016317 Iteration 2 RMS(Cart)= 0.00019622 RMS(Int)= 0.00005051 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80902 -0.00182 0.00004 -0.00860 -0.00858 2.80044 R2 2.87035 -0.00069 0.00033 -0.00279 -0.00246 2.86789 R3 2.12361 0.00023 -0.00036 0.00091 0.00056 2.12417 R4 2.11497 0.00105 -0.00002 0.00352 0.00349 2.11846 R5 2.53001 -0.00125 0.00034 -0.00320 -0.00287 2.52715 R6 2.07336 0.00039 0.00002 0.00159 0.00161 2.07497 R7 2.80389 -0.00058 0.00053 -0.00259 -0.00205 2.80184 R8 2.07498 0.00038 0.00006 0.00167 0.00173 2.07671 R9 2.87176 0.00048 -0.00054 0.00040 -0.00014 2.87162 R10 2.12447 0.00104 -0.00113 0.00245 0.00132 2.12579 R11 2.11890 0.00058 0.00022 0.00218 0.00240 2.12130 R12 2.87044 -0.00097 0.00183 -0.00341 -0.00158 2.86886 R13 2.11990 0.00050 -0.00031 0.00149 0.00118 2.12108 R14 2.12115 0.00036 0.00003 0.00146 0.00148 2.12263 R15 2.11880 0.00024 0.00030 0.00128 0.00158 2.12038 R16 2.11861 0.00109 -0.00044 0.00320 0.00276 2.12137 A1 1.93226 0.00019 0.00174 0.00511 0.00670 1.93895 A2 1.90207 -0.00015 -0.00076 -0.00202 -0.00277 1.89930 A3 1.93249 -0.00008 -0.00087 -0.00191 -0.00271 1.92979 A4 1.91076 0.00007 0.00057 0.00194 0.00254 1.91331 A5 1.91196 -0.00011 -0.00088 -0.00331 -0.00412 1.90783 A6 1.87324 0.00008 0.00016 0.00007 0.00020 1.87345 A7 2.08619 0.00023 0.00159 0.00444 0.00585 2.09204 A8 2.05358 -0.00032 -0.00052 -0.00339 -0.00384 2.04975 A9 2.14340 0.00009 -0.00102 -0.00104 -0.00200 2.14140 A10 2.10068 0.00016 0.00158 0.00454 0.00597 2.10666 A11 2.13938 -0.00004 -0.00105 -0.00185 -0.00284 2.13653 A12 2.04271 -0.00012 -0.00049 -0.00285 -0.00328 2.03943 A13 1.98412 -0.00024 0.00129 0.00153 0.00269 1.98681 A14 1.88079 0.00000 0.00013 -0.00006 0.00011 1.88090 A15 1.92390 0.00002 -0.00104 -0.00230 -0.00330 1.92060 A16 1.90306 0.00006 -0.00002 0.00030 0.00029 1.90334 A17 1.90165 0.00026 -0.00066 0.00116 0.00056 1.90221 A18 1.86657 -0.00008 0.00027 -0.00076 -0.00050 1.86606 A19 2.01842 -0.00034 0.00094 0.00179 0.00256 2.02098 A20 1.88642 0.00019 -0.00119 0.00161 0.00047 1.88689 A21 1.89484 0.00028 -0.00026 -0.00014 -0.00036 1.89449 A22 1.90870 0.00003 0.00048 -0.00207 -0.00155 1.90715 A23 1.88997 -0.00012 -0.00035 -0.00140 -0.00170 1.88827 A24 1.85918 -0.00002 0.00036 0.00011 0.00044 1.85962 A25 1.99408 0.00017 0.00197 0.00432 0.00613 2.00021 A26 1.90145 -0.00004 -0.00079 -0.00293 -0.00366 1.89778 A27 1.88856 0.00003 -0.00080 0.00150 0.00075 1.88931 A28 1.90876 -0.00006 -0.00041 -0.00172 -0.00206 1.90670 A29 1.90216 -0.00021 -0.00015 -0.00197 -0.00209 1.90007 A30 1.86443 0.00011 0.00007 0.00062 0.00067 1.86509 D1 -0.72075 0.00005 0.00532 0.02133 0.02669 -0.69406 D2 2.41490 0.00006 0.00848 0.02293 0.03143 2.44634 D3 1.38177 0.00015 0.00662 0.02562 0.03223 1.41401 D4 -1.76575 0.00017 0.00978 0.02721 0.03697 -1.72878 D5 -2.84483 0.00011 0.00584 0.02335 0.02922 -2.81561 D6 0.29083 0.00012 0.00900 0.02494 0.03396 0.32479 D7 0.83209 -0.00003 -0.00774 -0.01292 -0.02069 0.81140 D8 2.97229 -0.00003 -0.00750 -0.01435 -0.02189 2.95040 D9 -1.29002 0.00009 -0.00828 -0.01436 -0.02264 -1.31266 D10 -1.26525 -0.00002 -0.00825 -0.01489 -0.02314 -1.28839 D11 0.87495 -0.00001 -0.00801 -0.01632 -0.02434 0.85061 D12 2.89582 0.00011 -0.00879 -0.01632 -0.02509 2.87073 D13 2.96820 -0.00009 -0.00827 -0.01417 -0.02246 2.94573 D14 -1.17479 -0.00008 -0.00803 -0.01560 -0.02366 -1.19845 D15 0.84608 0.00004 -0.00880 -0.01561 -0.02441 0.82167 D16 -0.02748 -0.00007 0.00204 -0.00835 -0.00632 -0.03380 D17 -3.13717 -0.00013 0.00100 -0.00205 -0.00108 -3.13825 D18 3.12036 -0.00008 -0.00131 -0.01002 -0.01132 3.10905 D19 0.01067 -0.00014 -0.00235 -0.00372 -0.00607 0.00460 D20 0.64489 -0.00011 -0.00682 -0.01320 -0.02007 0.62482 D21 -1.46631 -0.00003 -0.00770 -0.01451 -0.02222 -1.48854 D22 2.78575 0.00006 -0.00754 -0.01233 -0.01991 2.76584 D23 -2.52688 -0.00005 -0.00585 -0.01916 -0.02503 -2.55192 D24 1.64510 0.00004 -0.00673 -0.02047 -0.02719 1.61791 D25 -0.38603 0.00013 -0.00657 -0.01828 -0.02487 -0.41090 D26 -0.46779 0.00026 0.00402 0.02052 0.02454 -0.44325 D27 -2.61333 0.00030 0.00366 0.02072 0.02440 -2.58893 D28 1.65978 0.00008 0.00400 0.01983 0.02382 1.68360 D29 1.63089 0.00013 0.00501 0.02166 0.02665 1.65754 D30 -0.51465 0.00018 0.00465 0.02186 0.02651 -0.48814 D31 -2.52473 -0.00004 0.00499 0.02097 0.02593 -2.49880 D32 -2.62084 0.00021 0.00496 0.02156 0.02652 -2.59432 D33 1.51680 0.00025 0.00460 0.02177 0.02638 1.54319 D34 -0.49327 0.00003 0.00494 0.02087 0.02580 -0.46747 D35 -0.25006 0.00006 0.00285 -0.00634 -0.00348 -0.25354 D36 -2.38628 0.00005 0.00281 -0.00426 -0.00144 -2.38772 D37 1.86455 0.00007 0.00304 -0.00293 0.00009 1.86463 D38 1.88367 0.00010 0.00233 -0.00456 -0.00224 1.88143 D39 -0.25255 0.00008 0.00229 -0.00248 -0.00020 -0.25274 D40 -2.28491 0.00011 0.00252 -0.00116 0.00133 -2.28358 D41 -2.38024 0.00003 0.00282 -0.00631 -0.00347 -2.38370 D42 1.76674 0.00001 0.00278 -0.00423 -0.00143 1.76531 D43 -0.26562 0.00004 0.00301 -0.00291 0.00010 -0.26553 Item Value Threshold Converged? Maximum Force 0.001823 0.000450 NO RMS Force 0.000378 0.000300 NO Maximum Displacement 0.061781 0.001800 NO RMS Displacement 0.017496 0.001200 NO Predicted change in Energy=-5.015264D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.314134 0.284647 1.315687 2 6 0 0.556096 -0.306632 0.187908 3 6 0 -0.778982 -0.363538 0.240082 4 6 0 -1.511210 0.120588 1.434977 5 6 0 -0.880606 1.338088 2.090118 6 6 0 0.610180 1.512853 1.862620 7 1 0 1.415284 -0.485620 2.128072 8 1 0 2.349621 0.564987 0.990244 9 1 0 1.132794 -0.682925 -0.667360 10 1 0 -1.382307 -0.795560 -0.570497 11 1 0 -1.545951 -0.720998 2.180611 12 1 0 -2.573689 0.360895 1.163888 13 1 0 -1.083388 1.285240 3.192812 14 1 0 -1.403140 2.257875 1.712452 15 1 0 1.099468 1.808684 2.828071 16 1 0 0.770796 2.359605 1.143316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481930 0.000000 3 C 2.440943 1.337309 0.000000 4 C 2.832616 2.451827 1.482670 0.000000 5 C 2.554675 2.896139 2.515650 1.519598 0.000000 6 C 1.517622 2.473481 2.843104 2.573242 1.518137 7 H 1.124060 2.129431 2.897277 3.067937 2.932314 8 H 1.121043 2.149463 3.348590 3.911687 3.498825 9 H 2.213945 1.098025 2.140174 3.472206 3.967614 10 H 3.463427 2.138139 1.098946 2.208590 3.447177 11 H 3.152697 2.925947 2.116996 1.124919 2.165803 12 H 3.891532 3.345697 2.144574 1.122541 2.163178 13 H 3.205136 3.775105 3.395549 2.151611 1.122430 14 H 3.381513 3.569249 3.070709 2.157932 1.123246 15 H 2.157794 3.426408 3.865852 3.406761 2.164885 16 H 2.151831 2.840373 3.260852 3.210268 2.160338 6 7 8 9 10 6 C 0.000000 7 H 2.170841 0.000000 8 H 2.164519 1.808704 0.000000 9 H 3.390481 2.816587 2.405327 0.000000 10 H 3.901132 3.899340 4.267820 2.519485 0.000000 11 H 3.120914 2.971040 4.271558 3.909995 2.756979 12 H 3.457203 4.190244 4.930597 4.263924 2.401015 13 H 2.165500 3.242373 4.141934 4.866833 4.310636 14 H 2.151991 3.955126 4.179793 4.554423 3.812579 15 H 1.122059 2.419415 2.547012 4.292698 4.948895 16 H 1.122580 3.079028 2.395156 3.559014 4.186655 11 12 13 14 15 11 H 0.000000 12 H 1.805675 0.000000 13 H 2.294233 2.681780 0.000000 14 H 3.018816 2.295570 1.799924 0.000000 15 H 3.717086 4.284586 2.274179 2.776585 0.000000 16 H 3.991668 3.896261 2.965248 2.249503 1.802759 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.400297 0.156085 0.318016 2 6 0 0.886565 -1.161442 -0.125065 3 6 0 -0.431854 -1.380174 -0.173243 4 6 0 -1.389293 -0.331452 0.253141 5 6 0 -0.945895 1.080982 -0.089796 6 6 0 0.551364 1.286832 -0.233255 7 1 0 1.390664 0.189911 1.441526 8 1 0 2.462738 0.295591 -0.011368 9 1 0 1.624973 -1.924628 -0.404278 10 1 0 -0.858228 -2.341505 -0.492195 11 1 0 -1.517025 -0.415859 1.367592 12 1 0 -2.396045 -0.519906 -0.206244 13 1 0 -1.340777 1.772407 0.701310 14 1 0 -1.435597 1.385011 -1.053871 15 1 0 0.844397 2.240694 0.279868 16 1 0 0.797795 1.413297 -1.321126 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6997269 4.6427097 2.6041871 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1903268204 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\New folder\jhCyclohexene_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.000841 -0.000311 -0.005302 Ang= -0.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = -0.110920985192E-01 A.U. after 10 cycles NFock= 9 Conv=0.38D-08 -V/T= 0.9995 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 0.000433893 0.000528786 0.000882911 2 6 -0.000361741 -0.000251786 -0.001129334 3 6 -0.000481345 -0.000764801 0.000201226 4 6 -0.000171285 0.000654253 -0.000850416 5 6 0.000395693 0.000137974 -0.000068808 6 6 -0.000231259 -0.000211842 0.000473172 7 1 0.000193522 -0.000025775 0.000263918 8 1 0.000322842 0.000065118 0.000033674 9 1 0.000111892 -0.000124400 -0.000174884 10 1 -0.000100375 0.000194316 -0.000118780 11 1 -0.000191247 -0.000430239 0.000384995 12 1 0.000061296 -0.000100388 0.000034381 13 1 0.000134175 0.000045737 0.000165279 14 1 0.000015923 -0.000006774 0.000183479 15 1 -0.000089045 0.000125503 -0.000094481 16 1 -0.000042938 0.000164318 -0.000186332 ------------------------------------------------------------------- Cartesian Forces: Max 0.001129334 RMS 0.000358170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001586968 RMS 0.000223537 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 5 6 7 DE= -5.38D-05 DEPred=-5.02D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.44D-01 DXNew= 2.4000D+00 4.3268D-01 Trust test= 1.07D+00 RLast= 1.44D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00178 0.00383 0.00905 0.01133 0.01588 Eigenvalues --- 0.02737 0.03037 0.03626 0.04378 0.04795 Eigenvalues --- 0.05115 0.05787 0.05823 0.07904 0.08627 Eigenvalues --- 0.09031 0.09253 0.09667 0.10005 0.11848 Eigenvalues --- 0.12638 0.15922 0.16078 0.19651 0.20856 Eigenvalues --- 0.22199 0.26806 0.28937 0.29619 0.33384 Eigenvalues --- 0.35903 0.36977 0.37199 0.37230 0.37230 Eigenvalues --- 0.37230 0.37280 0.37434 0.37626 0.39540 Eigenvalues --- 0.44106 0.60032 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-8.87910120D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99603 0.16483 -0.16085 Iteration 1 RMS(Cart)= 0.01130290 RMS(Int)= 0.00007777 Iteration 2 RMS(Cart)= 0.00007946 RMS(Int)= 0.00004566 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004566 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80044 0.00159 0.00007 0.00312 0.00320 2.80364 R2 2.86789 0.00012 0.00032 -0.00072 -0.00041 2.86748 R3 2.12417 0.00023 -0.00033 0.00075 0.00042 2.12458 R4 2.11846 0.00030 -0.00003 0.00169 0.00166 2.12012 R5 2.52715 0.00059 0.00032 0.00015 0.00048 2.52762 R6 2.07497 0.00024 0.00001 0.00102 0.00103 2.07600 R7 2.80184 0.00012 0.00050 -0.00019 0.00031 2.80215 R8 2.07671 0.00007 0.00004 0.00064 0.00069 2.07740 R9 2.87162 0.00047 -0.00050 0.00169 0.00119 2.87281 R10 2.12579 0.00058 -0.00104 0.00225 0.00120 2.12699 R11 2.12130 -0.00009 0.00019 0.00034 0.00053 2.12183 R12 2.86886 -0.00026 0.00169 -0.00229 -0.00060 2.86826 R13 2.12108 0.00014 -0.00029 0.00072 0.00044 2.12152 R14 2.12263 -0.00007 0.00002 0.00015 0.00016 2.12279 R15 2.12038 -0.00009 0.00027 -0.00001 0.00026 2.12064 R16 2.12137 0.00024 -0.00041 0.00151 0.00110 2.12246 A1 1.93895 -0.00012 0.00157 0.00070 0.00214 1.94109 A2 1.89930 0.00015 -0.00069 0.00152 0.00085 1.90015 A3 1.92979 0.00010 -0.00078 -0.00006 -0.00080 1.92899 A4 1.91331 -0.00008 0.00052 0.00026 0.00079 1.91410 A5 1.90783 0.00003 -0.00080 -0.00122 -0.00196 1.90588 A6 1.87345 -0.00009 0.00015 -0.00124 -0.00111 1.87234 A7 2.09204 -0.00014 0.00144 0.00171 0.00300 2.09504 A8 2.04975 0.00009 -0.00047 -0.00110 -0.00151 2.04823 A9 2.14140 0.00005 -0.00093 -0.00061 -0.00149 2.13992 A10 2.10666 -0.00011 0.00143 0.00186 0.00315 2.10981 A11 2.13653 0.00012 -0.00096 -0.00038 -0.00127 2.13526 A12 2.03943 0.00000 -0.00044 -0.00132 -0.00170 2.03773 A13 1.98681 0.00013 0.00117 0.00242 0.00345 1.99026 A14 1.88090 -0.00001 0.00012 -0.00095 -0.00080 1.88010 A15 1.92060 -0.00007 -0.00094 -0.00032 -0.00121 1.91939 A16 1.90334 -0.00005 -0.00002 -0.00038 -0.00039 1.90296 A17 1.90221 0.00005 -0.00061 0.00074 0.00019 1.90240 A18 1.86606 -0.00006 0.00025 -0.00180 -0.00157 1.86449 A19 2.02098 0.00022 0.00085 0.00185 0.00254 2.02352 A20 1.88689 0.00012 -0.00109 0.00163 0.00058 1.88746 A21 1.89449 -0.00010 -0.00024 0.00006 -0.00012 1.89436 A22 1.90715 -0.00021 0.00045 -0.00173 -0.00123 1.90592 A23 1.88827 -0.00004 -0.00032 -0.00106 -0.00134 1.88693 A24 1.85962 0.00000 0.00033 -0.00097 -0.00067 1.85895 A25 2.00021 0.00009 0.00179 0.00134 0.00298 2.00319 A26 1.89778 -0.00001 -0.00071 0.00036 -0.00030 1.89749 A27 1.88931 0.00006 -0.00074 0.00039 -0.00032 1.88899 A28 1.90670 -0.00002 -0.00037 -0.00051 -0.00083 1.90586 A29 1.90007 -0.00013 -0.00013 -0.00147 -0.00156 1.89851 A30 1.86509 0.00000 0.00006 -0.00020 -0.00016 1.86494 D1 -0.69406 0.00008 0.00478 0.00914 0.01396 -0.68010 D2 2.44634 0.00005 0.00767 0.00669 0.01437 2.46071 D3 1.41401 0.00000 0.00595 0.01089 0.01684 1.43084 D4 -1.72878 -0.00002 0.00884 0.00843 0.01725 -1.71153 D5 -2.81561 0.00004 0.00525 0.01026 0.01554 -2.80007 D6 0.32479 0.00002 0.00813 0.00780 0.01595 0.34074 D7 0.81140 -0.00006 -0.00703 -0.00084 -0.00788 0.80352 D8 2.95040 -0.00003 -0.00680 -0.00030 -0.00712 2.94328 D9 -1.31266 0.00000 -0.00751 -0.00013 -0.00764 -1.32030 D10 -1.28839 -0.00012 -0.00749 -0.00335 -0.01083 -1.29922 D11 0.85061 -0.00009 -0.00726 -0.00281 -0.01007 0.84055 D12 2.87073 -0.00007 -0.00797 -0.00264 -0.01058 2.86015 D13 2.94573 0.00002 -0.00751 -0.00128 -0.00881 2.93693 D14 -1.19845 0.00005 -0.00728 -0.00075 -0.00804 -1.20649 D15 0.82167 0.00007 -0.00799 -0.00058 -0.00856 0.81311 D16 -0.03380 0.00007 0.00189 -0.00283 -0.00094 -0.03474 D17 -3.13825 -0.00015 0.00092 -0.00816 -0.00726 3.13768 D18 3.10905 0.00009 -0.00116 -0.00024 -0.00138 3.10767 D19 0.00460 -0.00012 -0.00213 -0.00557 -0.00770 -0.00310 D20 0.62482 -0.00019 -0.00618 -0.01126 -0.01748 0.60735 D21 -1.48854 -0.00020 -0.00698 -0.01165 -0.01863 -1.50717 D22 2.76584 -0.00008 -0.00684 -0.00879 -0.01567 2.75017 D23 -2.55192 0.00001 -0.00527 -0.00621 -0.01149 -2.56341 D24 1.61791 0.00001 -0.00607 -0.00660 -0.01265 1.60526 D25 -0.41090 0.00012 -0.00593 -0.00374 -0.00969 -0.42058 D26 -0.44325 0.00000 0.00359 0.01811 0.02172 -0.42153 D27 -2.58893 0.00003 0.00326 0.01779 0.02109 -2.56784 D28 1.68360 0.00003 0.00358 0.01805 0.02163 1.70523 D29 1.65754 0.00004 0.00449 0.01821 0.02270 1.68024 D30 -0.48814 0.00007 0.00417 0.01790 0.02207 -0.46607 D31 -2.49880 0.00006 0.00448 0.01816 0.02261 -2.47618 D32 -2.59432 -0.00004 0.00445 0.01626 0.02072 -2.57360 D33 1.54319 -0.00001 0.00412 0.01595 0.02009 1.56327 D34 -0.46747 -0.00002 0.00443 0.01620 0.02063 -0.44684 D35 -0.25354 -0.00014 0.00263 -0.01284 -0.01019 -0.26373 D36 -2.38772 -0.00017 0.00259 -0.01386 -0.01126 -2.39898 D37 1.86463 -0.00010 0.00279 -0.01252 -0.00974 1.85490 D38 1.88143 0.00001 0.00215 -0.01072 -0.00857 1.87286 D39 -0.25274 -0.00003 0.00210 -0.01174 -0.00964 -0.26239 D40 -2.28358 0.00005 0.00231 -0.01040 -0.00812 -2.29170 D41 -2.38370 -0.00013 0.00261 -0.01337 -0.01074 -2.39444 D42 1.76531 -0.00016 0.00256 -0.01439 -0.01181 1.75350 D43 -0.26553 -0.00008 0.00276 -0.01305 -0.01029 -0.27582 Item Value Threshold Converged? Maximum Force 0.001587 0.000450 NO RMS Force 0.000224 0.000300 YES Maximum Displacement 0.045985 0.001800 NO RMS Displacement 0.011295 0.001200 NO Predicted change in Energy=-1.992863D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.318257 0.288784 1.313358 2 6 0 0.556877 -0.313405 0.191394 3 6 0 -0.778549 -0.369229 0.242256 4 6 0 -1.516317 0.125068 1.429760 5 6 0 -0.879828 1.334949 2.094710 6 6 0 0.609705 1.512664 1.863441 7 1 0 1.434940 -0.478468 2.126819 8 1 0 2.349024 0.578661 0.978398 9 1 0 1.133542 -0.699569 -0.660190 10 1 0 -1.380314 -0.803565 -0.568739 11 1 0 -1.570285 -0.717071 2.174586 12 1 0 -2.573309 0.377199 1.147040 13 1 0 -1.077209 1.271653 3.198068 14 1 0 -1.402739 2.259601 1.729389 15 1 0 1.100107 1.809453 2.828193 16 1 0 0.765198 2.361464 1.144519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483621 0.000000 3 C 2.444757 1.337560 0.000000 4 C 2.841683 2.454372 1.482833 0.000000 5 C 2.556667 2.898931 2.519139 1.520228 0.000000 6 C 1.517405 2.476501 2.845524 2.575553 1.517819 7 H 1.124282 2.131692 2.909131 3.091936 2.940690 8 H 1.121921 2.151034 3.349942 3.917951 3.499086 9 H 2.214916 1.098572 2.140006 3.474143 3.972706 10 H 3.466670 2.137936 1.099310 2.207907 3.452201 11 H 3.177598 2.936122 2.117011 1.125556 2.166541 12 H 3.896122 3.344885 2.144050 1.122823 2.164081 13 H 3.202565 3.771304 3.393894 2.152763 1.122660 14 H 3.385413 3.581324 3.084140 2.158451 1.123333 15 H 2.157487 3.428459 3.868213 3.411517 2.164092 16 H 2.151832 2.847238 3.264033 3.207513 2.159329 6 7 8 9 10 6 C 0.000000 7 H 2.171402 0.000000 8 H 2.163537 1.808851 0.000000 9 H 3.396629 2.811965 2.407538 0.000000 10 H 3.903920 3.911187 4.267569 2.517668 0.000000 11 H 3.133829 3.015061 4.297763 3.917517 2.751255 12 H 3.454575 4.214047 4.929340 4.262189 2.400279 13 H 2.164485 3.243669 4.140803 4.864082 4.311293 14 H 2.150771 3.963255 4.179147 4.571596 3.829476 15 H 1.122197 2.416323 2.548800 4.297106 4.951717 16 H 1.123160 3.078746 2.390499 3.572474 4.189974 11 12 13 14 15 11 H 0.000000 12 H 1.805362 0.000000 13 H 2.290342 2.691669 0.000000 14 H 3.014440 2.291900 1.799731 0.000000 15 H 3.733834 4.286212 2.273047 2.770242 0.000000 16 H 3.999111 3.883676 2.966347 2.247754 1.803230 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.407032 0.136446 0.312145 2 6 0 0.868981 -1.176741 -0.120492 3 6 0 -0.452833 -1.375380 -0.169642 4 6 0 -1.398368 -0.311304 0.245691 5 6 0 -0.929190 1.096802 -0.083248 6 6 0 0.570235 1.279124 -0.232444 7 1 0 1.413737 0.174335 1.435768 8 1 0 2.467843 0.259473 -0.031732 9 1 0 1.595119 -1.955284 -0.391517 10 1 0 -0.892431 -2.331414 -0.487820 11 1 0 -1.545350 -0.398701 1.358181 12 1 0 -2.401304 -0.482703 -0.229151 13 1 0 -1.307250 1.787202 0.717243 14 1 0 -1.417510 1.421276 -1.041442 15 1 0 0.879406 2.228181 0.280421 16 1 0 0.812596 1.403942 -1.322016 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6939648 4.6357152 2.5953501 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1183234613 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\New folder\jhCyclohexene_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.000231 -0.000255 0.007616 Ang= -0.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = -0.111135397431E-01 A.U. after 10 cycles NFock= 9 Conv=0.22D-08 -V/T= 0.9995 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 -0.000097864 -0.000091488 -0.000036752 2 6 -0.000085619 0.000271877 -0.000067347 3 6 0.000110836 0.000040272 0.000362655 4 6 0.000162950 0.000491745 -0.000540618 5 6 0.000172498 -0.000330213 -0.000243439 6 6 -0.000188700 -0.000078053 -0.000013960 7 1 0.000030175 0.000070251 0.000019928 8 1 -0.000149647 -0.000182871 0.000053940 9 1 -0.000020873 0.000071325 0.000116121 10 1 0.000029152 0.000002711 0.000130611 11 1 -0.000129366 -0.000146768 0.000149012 12 1 0.000228322 -0.000036528 0.000051554 13 1 0.000071342 -0.000070335 0.000021259 14 1 -0.000050639 -0.000064817 0.000179760 15 1 -0.000081492 0.000123843 -0.000158863 16 1 -0.000001077 -0.000070951 -0.000023860 ------------------------------------------------------------------- Cartesian Forces: Max 0.000540618 RMS 0.000169066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000438001 RMS 0.000106847 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 5 6 7 8 DE= -2.14D-05 DEPred=-1.99D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 9.36D-02 DXNew= 2.4000D+00 2.8092D-01 Trust test= 1.08D+00 RLast= 9.36D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00092 0.00436 0.00972 0.01142 0.01597 Eigenvalues --- 0.02791 0.03039 0.03609 0.04397 0.04792 Eigenvalues --- 0.05138 0.05771 0.05793 0.07970 0.08652 Eigenvalues --- 0.09053 0.09322 0.09770 0.10103 0.11868 Eigenvalues --- 0.12681 0.15911 0.16074 0.19705 0.20864 Eigenvalues --- 0.22187 0.26965 0.28936 0.29730 0.35875 Eigenvalues --- 0.36490 0.37051 0.37196 0.37228 0.37230 Eigenvalues --- 0.37230 0.37303 0.37572 0.39424 0.41877 Eigenvalues --- 0.43274 0.64772 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-2.74117333D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.24327 -0.04771 -0.15851 -0.03705 Iteration 1 RMS(Cart)= 0.01509012 RMS(Int)= 0.00013104 Iteration 2 RMS(Cart)= 0.00014754 RMS(Int)= 0.00005894 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005894 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80364 -0.00029 -0.00089 0.00002 -0.00086 2.80278 R2 2.86748 -0.00014 -0.00051 -0.00105 -0.00153 2.86595 R3 2.12458 -0.00003 0.00013 0.00015 0.00028 2.12487 R4 2.12012 -0.00020 0.00108 0.00022 0.00131 2.12143 R5 2.52762 -0.00027 -0.00037 -0.00014 -0.00050 2.52712 R6 2.07600 -0.00013 0.00057 0.00014 0.00071 2.07671 R7 2.80215 -0.00044 -0.00021 -0.00084 -0.00107 2.80108 R8 2.07740 -0.00011 0.00052 0.00006 0.00057 2.07797 R9 2.87281 -0.00042 0.00015 -0.00081 -0.00070 2.87212 R10 2.12699 0.00021 0.00031 0.00108 0.00139 2.12838 R11 2.12183 -0.00024 0.00065 -0.00041 0.00024 2.12207 R12 2.86826 -0.00030 -0.00007 -0.00103 -0.00110 2.86716 R13 2.12152 0.00001 0.00027 0.00025 0.00052 2.12204 R14 2.12279 -0.00009 0.00033 -0.00010 0.00024 2.12303 R15 2.12064 -0.00014 0.00044 -0.00018 0.00026 2.12090 R16 2.12246 -0.00004 0.00071 0.00042 0.00114 2.12360 A1 1.94109 -0.00009 0.00220 -0.00121 0.00088 1.94197 A2 1.90015 0.00010 -0.00050 0.00165 0.00115 1.90130 A3 1.92899 -0.00006 -0.00091 -0.00061 -0.00146 1.92753 A4 1.91410 -0.00001 0.00081 0.00041 0.00123 1.91533 A5 1.90588 0.00011 -0.00147 0.00058 -0.00084 1.90504 A6 1.87234 -0.00005 -0.00020 -0.00080 -0.00101 1.87133 A7 2.09504 -0.00001 0.00221 0.00087 0.00293 2.09797 A8 2.04823 -0.00005 -0.00123 -0.00083 -0.00199 2.04624 A9 2.13992 0.00006 -0.00097 -0.00004 -0.00094 2.13897 A10 2.10981 0.00005 0.00227 0.00215 0.00424 2.11405 A11 2.13526 0.00002 -0.00109 -0.00059 -0.00160 2.13367 A12 2.03773 -0.00007 -0.00116 -0.00149 -0.00257 2.03516 A13 1.99026 -0.00001 0.00164 0.00257 0.00398 1.99424 A14 1.88010 -0.00001 -0.00014 -0.00077 -0.00084 1.87926 A15 1.91939 0.00004 -0.00116 0.00002 -0.00107 1.91832 A16 1.90296 0.00002 -0.00004 -0.00066 -0.00067 1.90229 A17 1.90240 -0.00002 0.00002 0.00002 0.00013 1.90253 A18 1.86449 -0.00003 -0.00042 -0.00147 -0.00192 1.86257 A19 2.02352 0.00005 0.00132 0.00124 0.00232 2.02583 A20 1.88746 0.00004 -0.00002 0.00014 0.00020 1.88766 A21 1.89436 -0.00007 -0.00016 -0.00038 -0.00047 1.89390 A22 1.90592 -0.00004 -0.00050 -0.00056 -0.00099 1.90493 A23 1.88693 0.00004 -0.00073 0.00018 -0.00047 1.88646 A24 1.85895 -0.00001 0.00000 -0.00079 -0.00083 1.85812 A25 2.00319 -0.00005 0.00234 -0.00046 0.00171 2.00491 A26 1.89749 0.00005 -0.00096 0.00098 0.00007 1.89756 A27 1.88899 0.00002 -0.00010 -0.00011 -0.00015 1.88884 A28 1.90586 -0.00001 -0.00069 0.00016 -0.00047 1.90540 A29 1.89851 0.00003 -0.00082 -0.00011 -0.00090 1.89761 A30 1.86494 -0.00003 0.00011 -0.00048 -0.00040 1.86453 D1 -0.68010 -0.00006 0.00974 0.00283 0.01260 -0.66750 D2 2.46071 -0.00001 0.01144 0.00377 0.01522 2.47593 D3 1.43084 -0.00005 0.01180 0.00366 0.01545 1.44630 D4 -1.71153 0.00000 0.01350 0.00460 0.01808 -1.69345 D5 -2.80007 -0.00009 0.01073 0.00332 0.01407 -2.78600 D6 0.34074 -0.00004 0.01243 0.00426 0.01669 0.35743 D7 0.80352 0.00007 -0.00760 0.00727 -0.00037 0.80315 D8 2.94328 0.00006 -0.00760 0.00791 0.00027 2.94356 D9 -1.32030 0.00005 -0.00804 0.00780 -0.00025 -1.32055 D10 -1.29922 0.00001 -0.00891 0.00571 -0.00320 -1.30242 D11 0.84055 -0.00001 -0.00890 0.00635 -0.00256 0.83799 D12 2.86015 -0.00002 -0.00934 0.00624 -0.00308 2.85707 D13 2.93693 0.00001 -0.00828 0.00611 -0.00220 2.93473 D14 -1.20649 0.00000 -0.00828 0.00675 -0.00156 -1.20805 D15 0.81311 -0.00001 -0.00872 0.00664 -0.00208 0.81103 D16 -0.03474 0.00003 -0.00103 0.00078 -0.00026 -0.03500 D17 3.13768 0.00005 -0.00177 -0.00168 -0.00347 3.13421 D18 3.10767 -0.00002 -0.00282 -0.00021 -0.00302 3.10465 D19 -0.00310 0.00000 -0.00356 -0.00267 -0.00623 -0.00933 D20 0.60735 0.00000 -0.00962 -0.01345 -0.02312 0.58422 D21 -1.50717 -0.00002 -0.01051 -0.01372 -0.02423 -1.53140 D22 2.75017 0.00000 -0.00930 -0.01156 -0.02091 2.72927 D23 -2.56341 -0.00001 -0.00893 -0.01112 -0.02008 -2.58349 D24 1.60526 -0.00003 -0.00982 -0.01139 -0.02119 1.58407 D25 -0.42058 -0.00001 -0.00861 -0.00922 -0.01786 -0.43844 D26 -0.42153 0.00005 0.01093 0.02261 0.03355 -0.38799 D27 -2.56784 0.00004 0.01068 0.02236 0.03306 -2.53479 D28 1.70523 0.00007 0.01077 0.02342 0.03417 1.73941 D29 1.68024 0.00005 0.01179 0.02286 0.03463 1.71486 D30 -0.46607 0.00005 0.01154 0.02261 0.03414 -0.43194 D31 -2.47618 0.00008 0.01163 0.02367 0.03525 -2.44093 D32 -2.57360 0.00002 0.01127 0.02075 0.03203 -2.54157 D33 1.56327 0.00001 0.01102 0.02050 0.03154 1.59481 D34 -0.44684 0.00004 0.01111 0.02156 0.03266 -0.41418 D35 -0.26373 -0.00009 -0.00255 -0.02000 -0.02256 -0.28629 D36 -2.39898 -0.00011 -0.00243 -0.02108 -0.02350 -2.42248 D37 1.85490 -0.00008 -0.00171 -0.02053 -0.02227 1.83263 D38 1.87286 -0.00004 -0.00203 -0.01937 -0.02142 1.85144 D39 -0.26239 -0.00006 -0.00190 -0.02045 -0.02236 -0.28475 D40 -2.29170 -0.00003 -0.00118 -0.01990 -0.02112 -2.31282 D41 -2.39444 -0.00006 -0.00269 -0.02051 -0.02318 -2.41762 D42 1.75350 -0.00008 -0.00256 -0.02159 -0.02412 1.72938 D43 -0.27582 -0.00005 -0.00185 -0.02104 -0.02289 -0.29870 Item Value Threshold Converged? Maximum Force 0.000438 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.058859 0.001800 NO RMS Displacement 0.015081 0.001200 NO Predicted change in Energy=-1.634168D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.321655 0.292983 1.311619 2 6 0 0.558873 -0.319343 0.196718 3 6 0 -0.776452 -0.373477 0.245028 4 6 0 -1.521692 0.131884 1.422462 5 6 0 -0.878087 1.329328 2.102074 6 6 0 0.608505 1.513505 1.860981 7 1 0 1.451640 -0.470077 2.127211 8 1 0 2.348194 0.589972 0.967712 9 1 0 1.136640 -0.717673 -0.648983 10 1 0 -1.375568 -0.813444 -0.565304 11 1 0 -1.601432 -0.711652 2.164499 12 1 0 -2.570622 0.400441 1.124743 13 1 0 -1.064660 1.246984 3.206336 14 1 0 -1.405067 2.260209 1.758691 15 1 0 1.102795 1.817551 2.821639 16 1 0 0.754378 2.360999 1.137576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483167 0.000000 3 C 2.446188 1.337295 0.000000 4 C 2.850064 2.456584 1.482270 0.000000 5 C 2.556892 2.900578 2.521606 1.519859 0.000000 6 C 1.516594 2.476201 2.844312 2.576609 1.517235 7 H 1.124431 2.132266 2.918276 3.114439 2.943827 8 H 1.122612 2.150106 3.348719 3.923349 3.498902 9 H 2.213508 1.098950 2.139543 3.475538 3.977141 10 H 3.467281 2.137025 1.099613 2.205949 3.457437 11 H 3.206420 2.948387 2.116442 1.126291 2.166270 12 H 3.898242 3.342613 2.142871 1.122949 2.163951 13 H 3.192894 3.761256 3.387965 2.152797 1.122935 14 H 3.391882 3.598737 3.102037 2.157874 1.123459 15 H 2.156935 3.428175 3.869250 3.418641 2.163337 16 H 2.151462 2.847397 3.258442 3.198533 2.158598 6 7 8 9 10 6 C 0.000000 7 H 2.171717 0.000000 8 H 2.162721 1.808854 0.000000 9 H 3.399560 2.804957 2.406554 0.000000 10 H 3.903601 3.919266 4.264519 2.515425 0.000000 11 H 3.150757 3.062841 4.327363 3.925909 2.741022 12 H 3.447870 4.235721 4.924971 4.259117 2.399569 13 H 2.163444 3.231807 4.134087 4.854800 4.308979 14 H 2.150000 3.968758 4.183576 4.596188 3.853462 15 H 1.122332 2.416023 2.548532 4.298107 4.953363 16 H 1.123761 3.079049 2.388648 3.579964 4.184921 11 12 13 14 15 11 H 0.000000 12 H 1.804764 0.000000 13 H 2.282500 2.705104 0.000000 14 H 3.005861 2.284545 1.799493 0.000000 15 H 3.760524 4.287383 2.274071 2.759560 0.000000 16 H 4.005696 3.859998 2.971480 2.249254 1.803551 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.410733 0.135871 0.306838 2 6 0 0.867918 -1.178384 -0.114907 3 6 0 -0.453810 -1.375223 -0.166355 4 6 0 -1.403299 -0.310177 0.235229 5 6 0 -0.926870 1.099841 -0.072729 6 6 0 0.571272 1.277074 -0.234475 7 1 0 1.430862 0.178851 1.430267 8 1 0 2.468589 0.255669 -0.049319 9 1 0 1.593069 -1.962268 -0.374471 10 1 0 -0.892579 -2.333280 -0.480613 11 1 0 -1.574554 -0.405178 1.344362 12 1 0 -2.397014 -0.476897 -0.260502 13 1 0 -1.291982 1.778707 0.743860 14 1 0 -1.423175 1.445230 -1.019591 15 1 0 0.886689 2.227881 0.271596 16 1 0 0.804430 1.397273 -1.327191 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6970908 4.6303182 2.5895300 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.0889486485 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\New folder\jhCyclohexene_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000278 -0.000193 0.000764 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = -0.111390540230E-01 A.U. after 10 cycles NFock= 9 Conv=0.32D-08 -V/T= 0.9995 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 0.000424042 -0.000264238 0.000003142 2 6 0.000082384 -0.000103058 -0.000170167 3 6 0.000008001 0.000283076 -0.000034387 4 6 0.000001459 -0.000000601 -0.000063723 5 6 -0.000009673 -0.000237555 0.000049443 6 6 -0.000078889 0.000620641 -0.000206067 7 1 -0.000073427 0.000128378 -0.000075859 8 1 -0.000392056 -0.000285106 0.000177614 9 1 -0.000157988 0.000207345 0.000141847 10 1 0.000090490 -0.000127282 0.000211700 11 1 -0.000082533 0.000075059 -0.000106843 12 1 0.000227204 0.000005564 -0.000009886 13 1 0.000077283 -0.000105428 -0.000071948 14 1 0.000002844 -0.000035712 0.000208413 15 1 -0.000120063 0.000137053 -0.000183474 16 1 0.000000923 -0.000298134 0.000130194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000620641 RMS 0.000184901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000488341 RMS 0.000107196 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 5 6 7 8 9 DE= -2.55D-05 DEPred=-1.63D-05 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 2.4000D+00 4.1397D-01 Trust test= 1.56D+00 RLast= 1.38D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00010 0.00456 0.00993 0.01146 0.01888 Eigenvalues --- 0.02774 0.03354 0.03600 0.04578 0.04792 Eigenvalues --- 0.05142 0.05712 0.05819 0.08207 0.08669 Eigenvalues --- 0.09136 0.09381 0.09886 0.10062 0.11881 Eigenvalues --- 0.12670 0.15960 0.16179 0.19851 0.20896 Eigenvalues --- 0.22370 0.27274 0.28979 0.31501 0.36359 Eigenvalues --- 0.36569 0.37024 0.37220 0.37229 0.37230 Eigenvalues --- 0.37237 0.37365 0.38245 0.41832 0.43378 Eigenvalues --- 0.55642 0.64735 Eigenvalue 1 is 9.76D-05 Eigenvector: D31 D29 D30 D28 D26 1 -0.25221 -0.25013 -0.24680 -0.24557 -0.24349 D27 D34 D32 D33 D42 1 -0.24015 -0.23613 -0.23405 -0.23071 0.18129 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-5.65852390D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.22401 2.03587 -0.52726 -0.68698 -0.04563 Iteration 1 RMS(Cart)= 0.03889351 RMS(Int)= 0.00085490 Iteration 2 RMS(Cart)= 0.00097346 RMS(Int)= 0.00036222 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00036222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80278 -0.00010 -0.00158 0.00002 -0.00141 2.80137 R2 2.86595 0.00023 -0.00104 -0.00386 -0.00469 2.86126 R3 2.12487 -0.00015 0.00062 0.00057 0.00119 2.12606 R4 2.12143 -0.00049 0.00363 0.00072 0.00435 2.12578 R5 2.52712 -0.00019 -0.00102 -0.00031 -0.00130 2.52582 R6 2.07671 -0.00027 0.00193 0.00049 0.00242 2.07914 R7 2.80108 -0.00022 -0.00014 -0.00309 -0.00334 2.79774 R8 2.07797 -0.00015 0.00170 0.00004 0.00174 2.07971 R9 2.87212 -0.00018 0.00180 -0.00374 -0.00218 2.86994 R10 2.12838 -0.00012 0.00111 0.00363 0.00473 2.13312 R11 2.12207 -0.00021 0.00230 -0.00160 0.00070 2.12276 R12 2.86716 -0.00008 -0.00058 -0.00343 -0.00407 2.86308 R13 2.12204 -0.00008 0.00093 0.00073 0.00166 2.12370 R14 2.12303 -0.00009 0.00111 -0.00046 0.00065 2.12368 R15 2.12090 -0.00017 0.00137 -0.00065 0.00072 2.12162 R16 2.12360 -0.00031 0.00240 0.00139 0.00379 2.12739 A1 1.94197 -0.00004 0.00737 -0.00400 0.00285 1.94482 A2 1.90130 0.00006 -0.00205 0.00575 0.00367 1.90497 A3 1.92753 -0.00006 -0.00208 -0.00217 -0.00397 1.92356 A4 1.91533 -0.00001 0.00205 0.00137 0.00346 1.91879 A5 1.90504 0.00008 -0.00506 0.00190 -0.00295 1.90208 A6 1.87133 -0.00003 -0.00042 -0.00278 -0.00325 1.86807 A7 2.09797 -0.00002 0.00620 0.00239 0.00775 2.10572 A8 2.04624 0.00002 -0.00331 -0.00263 -0.00554 2.04070 A9 2.13897 0.00000 -0.00287 0.00023 -0.00225 2.13672 A10 2.11405 0.00003 0.00546 0.00609 0.01046 2.12451 A11 2.13367 -0.00001 -0.00272 -0.00142 -0.00364 2.13003 A12 2.03516 -0.00003 -0.00268 -0.00443 -0.00661 2.02855 A13 1.99424 0.00003 0.00356 0.00696 0.00900 2.00324 A14 1.87926 -0.00005 -0.00024 -0.00187 -0.00163 1.87763 A15 1.91832 0.00000 -0.00338 0.00086 -0.00213 1.91619 A16 1.90229 0.00005 0.00024 -0.00213 -0.00164 1.90065 A17 1.90253 -0.00004 0.00038 0.00007 0.00103 1.90356 A18 1.86257 0.00000 -0.00078 -0.00474 -0.00574 1.85684 A19 2.02583 0.00004 0.00352 0.00339 0.00540 2.03123 A20 1.88766 0.00002 0.00061 0.00037 0.00149 1.88915 A21 1.89390 -0.00003 -0.00012 -0.00151 -0.00123 1.89267 A22 1.90493 -0.00002 -0.00178 -0.00155 -0.00295 1.90198 A23 1.88646 -0.00001 -0.00265 0.00145 -0.00071 1.88575 A24 1.85812 -0.00001 0.00022 -0.00268 -0.00269 1.85543 A25 2.00491 -0.00016 0.00743 -0.00130 0.00518 2.01008 A26 1.89756 0.00009 -0.00332 0.00324 0.00016 1.89771 A27 1.88884 0.00003 0.00005 -0.00060 -0.00021 1.88863 A28 1.90540 -0.00003 -0.00231 0.00101 -0.00092 1.90448 A29 1.89761 0.00012 -0.00284 -0.00058 -0.00326 1.89434 A30 1.86453 -0.00005 0.00062 -0.00186 -0.00139 1.86314 D1 -0.66750 -0.00007 0.02875 0.00645 0.03536 -0.63214 D2 2.47593 -0.00005 0.03154 0.01204 0.04365 2.51958 D3 1.44630 -0.00007 0.03456 0.00941 0.04397 1.49027 D4 -1.69345 -0.00005 0.03735 0.01500 0.05226 -1.64119 D5 -2.78600 -0.00011 0.03158 0.00822 0.03990 -2.74611 D6 0.35743 -0.00009 0.03437 0.01381 0.04819 0.40562 D7 0.80315 0.00012 -0.02682 0.02012 -0.00693 0.79621 D8 2.94356 0.00004 -0.02717 0.02301 -0.00438 2.93918 D9 -1.32055 0.00004 -0.02817 0.02220 -0.00605 -1.32660 D10 -1.30242 0.00008 -0.03027 0.01460 -0.01573 -1.31816 D11 0.83799 0.00000 -0.03062 0.01749 -0.01318 0.82481 D12 2.85707 0.00000 -0.03162 0.01668 -0.01485 2.84222 D13 2.93473 0.00007 -0.02800 0.01606 -0.01207 2.92266 D14 -1.20805 -0.00001 -0.02835 0.01895 -0.00951 -1.21756 D15 0.81103 0.00000 -0.02935 0.01814 -0.01118 0.79986 D16 -0.03500 -0.00003 -0.00509 0.00556 0.00048 -0.03452 D17 3.13421 0.00010 -0.00698 -0.00508 -0.01222 3.12199 D18 3.10465 -0.00005 -0.00802 -0.00034 -0.00828 3.09636 D19 -0.00933 0.00008 -0.00992 -0.01098 -0.02098 -0.03031 D20 0.58422 0.00008 -0.02055 -0.04110 -0.06196 0.52226 D21 -1.53140 0.00002 -0.02296 -0.04154 -0.06453 -1.59593 D22 2.72927 0.00005 -0.02006 -0.03532 -0.05571 2.67356 D23 -2.58349 -0.00004 -0.01877 -0.03101 -0.04994 -2.63343 D24 1.58407 -0.00010 -0.02117 -0.03145 -0.05251 1.53156 D25 -0.43844 -0.00007 -0.01828 -0.02522 -0.04369 -0.48213 D26 -0.38799 0.00005 0.02036 0.06479 0.08513 -0.30286 D27 -2.53479 0.00003 0.01975 0.06414 0.08399 -2.45079 D28 1.73941 0.00005 0.01923 0.06788 0.08701 1.82642 D29 1.71486 0.00005 0.02256 0.06547 0.08785 1.80271 D30 -0.43194 0.00003 0.02195 0.06482 0.08671 -0.34523 D31 -2.44093 0.00005 0.02143 0.06857 0.08973 -2.35120 D32 -2.54157 0.00006 0.02196 0.05867 0.08068 -2.46089 D33 1.59481 0.00004 0.02136 0.05802 0.07954 1.67435 D34 -0.41418 0.00006 0.02084 0.06177 0.08256 -0.33162 D35 -0.28629 -0.00012 0.00287 -0.05628 -0.05345 -0.33974 D36 -2.42248 -0.00010 0.00373 -0.06037 -0.05661 -2.47909 D37 1.83263 -0.00009 0.00586 -0.05838 -0.05265 1.77998 D38 1.85144 -0.00008 0.00479 -0.05458 -0.04993 1.80151 D39 -0.28475 -0.00006 0.00566 -0.05867 -0.05309 -0.33784 D40 -2.31282 -0.00005 0.00779 -0.05668 -0.04913 -2.36196 D41 -2.41762 -0.00011 0.00266 -0.05778 -0.05503 -2.47265 D42 1.72938 -0.00009 0.00352 -0.06187 -0.05819 1.67118 D43 -0.29870 -0.00008 0.00565 -0.05989 -0.05423 -0.35293 Item Value Threshold Converged? Maximum Force 0.000488 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.152498 0.001800 NO RMS Displacement 0.038822 0.001200 NO Predicted change in Energy=-5.935893D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.330419 0.304542 1.306222 2 6 0 0.563125 -0.335132 0.210938 3 6 0 -0.771849 -0.385688 0.253465 4 6 0 -1.534969 0.149789 1.403595 5 6 0 -0.873626 1.314567 2.119410 6 6 0 0.605053 1.514292 1.856574 7 1 0 1.499698 -0.447108 2.126056 8 1 0 2.344060 0.622631 0.936375 9 1 0 1.143714 -0.766507 -0.618123 10 1 0 -1.365049 -0.838649 -0.555309 11 1 0 -1.682130 -0.694704 2.138004 12 1 0 -2.560993 0.460249 1.067840 13 1 0 -1.034240 1.185474 3.224172 14 1 0 -1.409222 2.259477 1.830942 15 1 0 1.107773 1.834058 2.808152 16 1 0 0.727336 2.360899 1.124690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482420 0.000000 3 C 2.450356 1.336608 0.000000 4 C 2.871215 2.461621 1.480502 0.000000 5 C 2.557194 2.903107 2.526456 1.518708 0.000000 6 C 1.514113 2.475933 2.841785 2.578129 1.515079 7 H 1.125061 2.134803 2.944537 3.176073 2.955709 8 H 1.124917 2.148325 3.345440 3.935574 3.497407 9 H 2.210228 1.100232 2.138708 3.478834 3.986806 10 H 3.469543 2.135069 1.100534 2.200725 3.468712 11 H 3.281129 2.980612 2.115559 1.128796 2.165917 12 H 3.901815 3.335720 2.140059 1.123318 2.163993 13 H 3.169572 3.734086 3.370831 2.153572 1.123815 14 H 3.406278 3.639583 3.145088 2.156206 1.123802 15 H 2.155176 3.427469 3.871263 3.434185 2.161060 16 H 2.150643 2.851402 3.248127 3.175661 2.155773 6 7 8 9 10 6 C 0.000000 7 H 2.172580 0.000000 8 H 2.160087 1.809042 0.000000 9 H 3.408273 2.785544 2.405618 0.000000 10 H 3.903180 3.943323 4.256519 2.510586 0.000000 11 H 3.192190 3.191470 4.403351 3.948011 2.715732 12 H 3.428842 4.293290 4.909501 4.251148 2.398340 13 H 2.160030 3.208119 4.118704 4.828763 4.300115 14 H 2.147850 3.984283 4.191258 4.655318 3.910823 15 H 1.122711 2.413002 2.549414 4.301580 4.956923 16 H 1.125767 3.079640 2.381352 3.604363 4.175833 11 12 13 14 15 11 H 0.000000 12 H 1.803211 0.000000 13 H 2.265964 2.739835 0.000000 14 H 2.982609 2.268507 1.798662 0.000000 15 H 3.824565 4.286710 2.276391 2.733347 0.000000 16 H 4.021075 3.798528 2.982047 2.252545 1.804533 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.421703 0.122754 0.291269 2 6 0 0.854711 -1.189697 -0.100600 3 6 0 -0.468358 -1.371060 -0.156428 4 6 0 -1.417724 -0.295146 0.208264 5 6 0 -0.911325 1.113823 -0.046373 6 6 0 0.583742 1.267542 -0.237711 7 1 0 1.482476 0.178279 1.413315 8 1 0 2.470967 0.225583 -0.101043 9 1 0 1.570501 -1.993491 -0.328789 10 1 0 -0.913882 -2.329916 -0.461846 11 1 0 -1.653221 -0.406101 1.306631 12 1 0 -2.387147 -0.441345 -0.340087 13 1 0 -1.239212 1.765340 0.808600 14 1 0 -1.422691 1.515132 -0.963099 15 1 0 0.921489 2.218743 0.253841 16 1 0 0.794221 1.378485 -1.338048 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7062159 4.6171828 2.5753813 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.0184858053 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\New folder\jhCyclohexene_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.000728 -0.000665 0.006072 Ang= -0.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = -0.111659947310E-01 A.U. after 10 cycles NFock= 9 Conv=0.99D-08 -V/T= 0.9995 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 0.002039328 -0.000928147 -0.000278305 2 6 0.000879314 -0.001218112 -0.000217822 3 6 -0.000164517 0.000964558 -0.001412722 4 6 -0.000877841 -0.001463256 0.001541259 5 6 -0.000847317 -0.000053114 0.001224246 6 6 0.000429877 0.002966194 -0.000914895 7 1 -0.000456117 0.000332976 -0.000476148 8 1 -0.001246047 -0.000708001 0.000558424 9 1 -0.000629229 0.000711645 0.000315006 10 1 0.000342745 -0.000563856 0.000549484 11 1 0.000186690 0.000906785 -0.000965703 12 1 0.000306491 0.000155274 -0.000203716 13 1 0.000044501 -0.000256787 -0.000404211 14 1 0.000123077 0.000033620 0.000260037 15 1 -0.000212015 0.000164454 -0.000235808 16 1 0.000081061 -0.001044233 0.000660873 ------------------------------------------------------------------- Cartesian Forces: Max 0.002966194 RMS 0.000869128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001506586 RMS 0.000384818 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 7 8 9 10 DE= -2.69D-05 DEPred=-5.94D-06 R= 4.54D+00 TightC=F SS= 1.41D+00 RLast= 3.51D-01 DXNew= 2.4000D+00 1.0529D+00 Trust test= 4.54D+00 RLast= 3.51D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00008 0.00374 0.00982 0.01144 0.01812 Eigenvalues --- 0.02749 0.03217 0.03545 0.04356 0.04784 Eigenvalues --- 0.05111 0.05672 0.05765 0.08096 0.08718 Eigenvalues --- 0.09165 0.09432 0.09975 0.10089 0.11934 Eigenvalues --- 0.12709 0.15960 0.16126 0.19972 0.20950 Eigenvalues --- 0.22394 0.27239 0.29079 0.31818 0.36376 Eigenvalues --- 0.36574 0.37026 0.37220 0.37229 0.37230 Eigenvalues --- 0.37245 0.37348 0.38199 0.41651 0.43700 Eigenvalues --- 0.46810 0.66079 Eigenvalue 1 is 7.69D-05 Eigenvector: D31 D29 D30 D28 D26 1 0.25019 0.24882 0.24617 0.24602 0.24464 D27 D34 D32 D33 D42 1 0.24199 0.23517 0.23379 0.23115 -0.17687 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.58211117D-05. DidBck=T Rises=F RFO-DIIS coefs: -1.58558 5.62386 -2.09626 -0.42914 -0.51288 Iteration 1 RMS(Cart)= 0.01589971 RMS(Int)= 0.00040192 Iteration 2 RMS(Cart)= 0.00016848 RMS(Int)= 0.00037966 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00037966 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80137 0.00003 -0.00035 0.00074 0.00054 2.80190 R2 2.86126 0.00150 0.00582 -0.00425 0.00179 2.86305 R3 2.12606 -0.00064 -0.00154 0.00079 -0.00075 2.12531 R4 2.12578 -0.00151 -0.00394 0.00132 -0.00262 2.12317 R5 2.52582 0.00004 0.00080 -0.00037 0.00048 2.52630 R6 2.07914 -0.00085 -0.00230 0.00093 -0.00137 2.07777 R7 2.79774 0.00064 0.00464 -0.00380 0.00074 2.79849 R8 2.07971 -0.00036 -0.00122 0.00036 -0.00086 2.07885 R9 2.86994 0.00049 0.00456 -0.00386 0.00047 2.87041 R10 2.13312 -0.00133 -0.00621 0.00445 -0.00176 2.13135 R11 2.12276 -0.00018 0.00064 -0.00135 -0.00071 2.12206 R12 2.86308 0.00102 0.00580 -0.00461 0.00114 2.86422 R13 2.12370 -0.00037 -0.00170 0.00090 -0.00081 2.12289 R14 2.12368 -0.00010 -0.00004 -0.00042 -0.00047 2.12321 R15 2.12162 -0.00025 -0.00001 -0.00076 -0.00077 2.12085 R16 2.12739 -0.00121 -0.00390 0.00199 -0.00191 2.12548 A1 1.94482 0.00021 0.00076 -0.00555 -0.00536 1.93945 A2 1.90497 -0.00015 -0.00659 0.00652 -0.00009 1.90488 A3 1.92356 -0.00015 0.00370 -0.00155 0.00245 1.92601 A4 1.91879 -0.00003 -0.00316 0.00195 -0.00116 1.91763 A5 1.90208 0.00006 0.00112 0.00126 0.00262 1.90470 A6 1.86807 0.00005 0.00440 -0.00251 0.00182 1.86989 A7 2.10572 0.00000 -0.00531 0.00160 -0.00460 2.10112 A8 2.04070 0.00020 0.00489 -0.00225 0.00307 2.04377 A9 2.13672 -0.00020 0.00054 0.00058 0.00156 2.13828 A10 2.12451 0.00003 -0.00813 0.00473 -0.00452 2.12000 A11 2.13003 -0.00015 0.00189 -0.00066 0.00178 2.13181 A12 2.02855 0.00011 0.00600 -0.00393 0.00261 2.03116 A13 2.00324 0.00016 -0.00655 0.00508 -0.00303 2.00021 A14 1.87763 -0.00018 0.00096 -0.00163 -0.00017 1.87746 A15 1.91619 -0.00008 -0.00059 0.00135 0.00116 1.91735 A16 1.90065 0.00011 0.00198 -0.00175 0.00048 1.90113 A17 1.90356 -0.00012 -0.00180 0.00091 -0.00028 1.90328 A18 1.85684 0.00012 0.00725 -0.00480 0.00223 1.85907 A19 2.03123 -0.00009 -0.00321 0.00126 -0.00354 2.02769 A20 1.88915 -0.00008 -0.00247 0.00095 -0.00098 1.88817 A21 1.89267 0.00013 0.00146 -0.00018 0.00171 1.89437 A22 1.90198 0.00017 0.00266 -0.00162 0.00144 1.90342 A23 1.88575 -0.00012 -0.00174 0.00186 0.00063 1.88638 A24 1.85543 0.00000 0.00403 -0.00265 0.00114 1.85657 A25 2.01008 -0.00050 -0.00222 -0.00249 -0.00573 2.00435 A26 1.89771 0.00024 -0.00235 0.00380 0.00172 1.89943 A27 1.88863 0.00002 0.00015 -0.00043 0.00009 1.88872 A28 1.90448 -0.00006 -0.00089 0.00144 0.00096 1.90544 A29 1.89434 0.00044 0.00317 -0.00094 0.00240 1.89674 A30 1.86314 -0.00011 0.00256 -0.00139 0.00100 1.86414 D1 -0.63214 -0.00008 -0.02629 0.00520 -0.02091 -0.65305 D2 2.51958 -0.00018 -0.03695 0.01189 -0.02497 2.49461 D3 1.49027 -0.00009 -0.03433 0.00845 -0.02588 1.46438 D4 -1.64119 -0.00018 -0.04498 0.01514 -0.02994 -1.67113 D5 -2.74611 -0.00021 -0.03078 0.00837 -0.02230 -2.76840 D6 0.40562 -0.00030 -0.04143 0.01506 -0.02636 0.37926 D7 0.79621 0.00023 -0.00123 0.02453 0.02305 0.81926 D8 2.93918 -0.00002 -0.00579 0.02761 0.02160 2.96078 D9 -1.32660 -0.00002 -0.00392 0.02775 0.02374 -1.30286 D10 -1.31816 0.00030 0.00888 0.01865 0.02746 -1.29070 D11 0.82481 0.00005 0.00433 0.02173 0.02601 0.85082 D12 2.84222 0.00005 0.00619 0.02186 0.02815 2.87037 D13 2.92266 0.00023 0.00470 0.01984 0.02440 2.94706 D14 -1.21756 -0.00002 0.00015 0.02292 0.02295 -1.19460 D15 0.79986 -0.00002 0.00201 0.02305 0.02509 0.82494 D16 -0.03452 -0.00023 -0.00614 0.00249 -0.00366 -0.03818 D17 3.12199 0.00027 0.01365 -0.00862 0.00487 3.12685 D18 3.09636 -0.00013 0.00514 -0.00459 0.00063 3.09699 D19 -0.03031 0.00037 0.02494 -0.01570 0.00916 -0.02115 D20 0.52226 0.00029 0.06320 -0.03678 0.02608 0.54834 D21 -1.59593 0.00018 0.06427 -0.03666 0.02756 -1.56837 D22 2.67356 0.00018 0.05555 -0.03079 0.02440 2.69796 D23 -2.63343 -0.00018 0.04446 -0.02626 0.01802 -2.61541 D24 1.53156 -0.00029 0.04553 -0.02615 0.01950 1.55106 D25 -0.48213 -0.00029 0.03682 -0.02027 0.01634 -0.46579 D26 -0.30286 0.00014 -0.08515 0.06357 -0.02158 -0.32444 D27 -2.45079 0.00004 -0.08435 0.06406 -0.02018 -2.47097 D28 1.82642 0.00002 -0.08856 0.06677 -0.02189 1.80453 D29 1.80271 0.00009 -0.08689 0.06360 -0.02348 1.77924 D30 -0.34523 -0.00001 -0.08609 0.06408 -0.02207 -0.36730 D31 -2.35120 -0.00003 -0.09030 0.06679 -0.02378 -2.37498 D32 -2.46089 0.00022 -0.07817 0.05742 -0.02071 -2.48160 D33 1.67435 0.00013 -0.07737 0.05790 -0.01930 1.65505 D34 -0.33162 0.00011 -0.08157 0.06061 -0.02101 -0.35263 D35 -0.33974 -0.00015 0.05826 -0.05968 -0.00145 -0.34119 D36 -2.47909 -0.00006 0.06362 -0.06403 -0.00039 -2.47948 D37 1.77998 -0.00013 0.05936 -0.06264 -0.00342 1.77655 D38 1.80151 -0.00019 0.05480 -0.05881 -0.00416 1.79735 D39 -0.33784 -0.00009 0.06015 -0.06316 -0.00309 -0.34093 D40 -2.36196 -0.00017 0.05589 -0.06177 -0.00613 -2.36809 D41 -2.47265 -0.00017 0.05996 -0.06179 -0.00173 -2.47438 D42 1.67118 -0.00007 0.06531 -0.06614 -0.00066 1.67052 D43 -0.35293 -0.00015 0.06105 -0.06475 -0.00370 -0.35663 Item Value Threshold Converged? Maximum Force 0.001507 0.000450 NO RMS Force 0.000385 0.000300 NO Maximum Displacement 0.060373 0.001800 NO RMS Displacement 0.015935 0.001200 NO Predicted change in Energy=-2.242308D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.325629 0.297691 1.313160 2 6 0 0.563078 -0.328105 0.206224 3 6 0 -0.772263 -0.376440 0.247701 4 6 0 -1.528925 0.143829 1.409525 5 6 0 -0.873522 1.317405 2.116909 6 6 0 0.605292 1.517073 1.851331 7 1 0 1.467750 -0.456275 2.135478 8 1 0 2.348731 0.600079 0.960813 9 1 0 1.143944 -0.745956 -0.628589 10 1 0 -1.367309 -0.821416 -0.563526 11 1 0 -1.651155 -0.703791 2.143471 12 1 0 -2.563525 0.440368 1.089101 13 1 0 -1.034503 1.194995 3.221943 14 1 0 -1.411171 2.258499 1.820846 15 1 0 1.108763 1.846405 2.798760 16 1 0 0.728284 2.353829 1.109852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482704 0.000000 3 C 2.447612 1.336860 0.000000 4 C 2.860321 2.459092 1.480896 0.000000 5 C 2.553839 2.902110 2.524540 1.518956 0.000000 6 C 1.515060 2.472416 2.838076 2.576019 1.515681 7 H 1.124665 2.134685 2.930484 3.141209 2.937320 8 H 1.123533 2.149298 3.347047 3.930104 3.497718 9 H 2.211922 1.099508 2.139224 3.477047 3.983138 10 H 3.467891 2.135946 1.100079 2.202442 3.464552 11 H 3.248634 2.965956 2.115077 1.127864 2.165792 12 H 3.898215 3.338514 2.140969 1.122945 2.163723 13 H 3.165253 3.737200 3.374062 2.152734 1.123387 14 H 3.404789 3.632518 3.134628 2.157517 1.123556 15 H 2.156978 3.427464 3.871331 3.433094 2.161994 16 H 2.150781 2.834891 3.232540 3.173153 2.157342 6 7 8 9 10 6 C 0.000000 7 H 2.172252 0.000000 8 H 2.161823 1.808825 0.000000 9 H 3.400213 2.798005 2.406142 0.000000 10 H 3.897592 3.931350 4.260658 2.513229 0.000000 11 H 3.179487 3.128721 4.370108 3.936835 2.724378 12 H 3.432447 4.260289 4.916526 4.254780 2.398793 13 H 2.161305 3.188788 4.112530 4.831100 4.301913 14 H 2.148666 3.969532 4.198437 4.642746 3.895258 15 H 1.122304 2.423046 2.543403 4.297476 4.955116 16 H 1.124757 3.081462 2.392425 3.578214 4.156187 11 12 13 14 15 11 H 0.000000 12 H 1.803668 0.000000 13 H 2.269086 2.730639 0.000000 14 H 2.989456 2.273538 1.798887 0.000000 15 H 3.814453 4.287841 2.279695 2.734265 0.000000 16 H 4.009880 3.807595 2.985171 2.256517 1.804067 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.413648 0.144355 0.302248 2 6 0 0.873453 -1.175065 -0.104853 3 6 0 -0.446875 -1.376297 -0.163451 4 6 0 -1.408079 -0.316289 0.218021 5 6 0 -0.928274 1.099405 -0.051836 6 6 0 0.564940 1.274051 -0.244457 7 1 0 1.445762 0.199176 1.425116 8 1 0 2.468445 0.265049 -0.065397 9 1 0 1.602495 -1.962446 -0.344534 10 1 0 -0.878969 -2.338888 -0.474719 11 1 0 -1.617762 -0.427559 1.320621 12 1 0 -2.385227 -0.479176 -0.310805 13 1 0 -1.267469 1.752334 0.797063 14 1 0 -1.445827 1.482617 -0.972523 15 1 0 0.888597 2.235397 0.235779 16 1 0 0.777074 1.372536 -1.344629 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7070582 4.6249747 2.5856509 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.0838822919 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\New folder\jhCyclohexene_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.000578 0.000288 -0.007745 Ang= 0.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = -0.112115333328E-01 A.U. after 10 cycles NFock= 9 Conv=0.30D-08 -V/T= 0.9995 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 0.001405050 -0.000599487 -0.000065540 2 6 0.000639000 -0.000994385 -0.000317496 3 6 -0.000082597 0.000347405 -0.001012785 4 6 -0.000782318 -0.000880028 0.000951880 5 6 -0.000518366 0.000044587 0.001017357 6 6 0.000303482 0.002085767 -0.000589423 7 1 -0.000272408 0.000215528 -0.000308188 8 1 -0.000737995 -0.000428449 0.000329606 9 1 -0.000397737 0.000494371 0.000155286 10 1 0.000222324 -0.000358075 0.000317767 11 1 0.000025914 0.000584740 -0.000604229 12 1 0.000134467 0.000118354 -0.000189897 13 1 0.000093821 -0.000152906 -0.000180570 14 1 0.000063981 0.000028406 0.000204303 15 1 -0.000138347 0.000127341 -0.000116173 16 1 0.000041728 -0.000633169 0.000408101 ------------------------------------------------------------------- Cartesian Forces: Max 0.002085767 RMS 0.000588790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001179646 RMS 0.000272597 Search for a local minimum. Step number 11 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 6 7 8 9 10 11 DE= -4.55D-05 DEPred=-2.24D-05 R= 2.03D+00 TightC=F SS= 1.41D+00 RLast= 1.30D-01 DXNew= 2.4000D+00 3.9105D-01 Trust test= 2.03D+00 RLast= 1.30D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- -0.15012 0.00015 0.00192 0.00930 0.01322 Eigenvalues --- 0.01943 0.02863 0.03237 0.03679 0.04236 Eigenvalues --- 0.04790 0.05156 0.05752 0.05903 0.07970 Eigenvalues --- 0.08662 0.09162 0.09434 0.09949 0.10292 Eigenvalues --- 0.11998 0.12688 0.16006 0.16239 0.19895 Eigenvalues --- 0.21026 0.22841 0.27005 0.29067 0.32548 Eigenvalues --- 0.35946 0.36503 0.36980 0.37194 0.37222 Eigenvalues --- 0.37229 0.37240 0.37278 0.37909 0.38827 Eigenvalues --- 0.45125 0.53739 Use linear search instead of GDIIS. RFO step: Lambda=-1.50140965D-01 EMin=-1.50117428D-01 I= 1 Eig= -1.50D-01 Dot1= 1.13D-03 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.13D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -5.42D-04. Quartic linear search produced a step of 0.65898. Iteration 1 RMS(Cart)= 0.07887350 RMS(Int)= 0.00764069 Iteration 2 RMS(Cart)= 0.01123387 RMS(Int)= 0.00070239 Iteration 3 RMS(Cart)= 0.00001724 RMS(Int)= 0.00070224 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00070224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80190 0.00029 0.00035 0.24108 0.24179 3.04370 R2 2.86305 0.00118 0.00118 0.21854 0.21998 3.08303 R3 2.12531 -0.00040 -0.00049 -0.04269 -0.04319 2.08212 R4 2.12317 -0.00089 -0.00172 -0.06003 -0.06175 2.06142 R5 2.52630 0.00021 0.00031 0.08728 0.08781 2.61410 R6 2.07777 -0.00052 -0.00090 -0.03438 -0.03528 2.04249 R7 2.79849 0.00074 0.00049 0.22936 0.22973 3.02821 R8 2.07885 -0.00021 -0.00057 -0.01175 -0.01232 2.06653 R9 2.87041 0.00064 0.00031 0.24830 0.24817 3.11858 R10 2.13135 -0.00084 -0.00116 -0.12938 -0.13054 2.00081 R11 2.12206 -0.00004 -0.00046 0.02945 0.02899 2.15105 R12 2.86422 0.00077 0.00075 0.13874 0.13926 3.00348 R13 2.12289 -0.00017 -0.00053 -0.02330 -0.02383 2.09906 R14 2.12321 -0.00006 -0.00031 -0.00783 -0.00814 2.11508 R15 2.12085 -0.00012 -0.00051 0.00055 0.00004 2.12089 R16 2.12548 -0.00074 -0.00126 -0.08293 -0.08419 2.04130 A1 1.93945 0.00021 -0.00353 0.07176 0.06795 2.00741 A2 1.90488 -0.00012 -0.00006 -0.06077 -0.06004 1.84484 A3 1.92601 -0.00011 0.00161 0.01331 0.01444 1.94045 A4 1.91763 -0.00005 -0.00076 -0.02289 -0.02228 1.89535 A5 1.90470 0.00003 0.00172 -0.02027 -0.02019 1.88451 A6 1.86989 0.00003 0.00120 0.01659 0.01763 1.88752 A7 2.10112 -0.00004 -0.00303 -0.01524 -0.01915 2.08196 A8 2.04377 0.00015 0.00203 0.05742 0.05777 2.10154 A9 2.13828 -0.00012 0.00103 -0.04168 -0.04187 2.09641 A10 2.12000 0.00001 -0.00298 -0.02277 -0.02608 2.09392 A11 2.13181 -0.00011 0.00117 -0.02532 -0.02418 2.10763 A12 2.03116 0.00009 0.00172 0.04757 0.04915 2.08030 A13 2.00021 0.00012 -0.00200 0.04988 0.04805 2.04826 A14 1.87746 -0.00014 -0.00011 -0.03931 -0.03971 1.83775 A15 1.91735 -0.00005 0.00077 -0.03594 -0.03547 1.88188 A16 1.90113 0.00005 0.00031 -0.00647 -0.00578 1.89534 A17 1.90328 -0.00005 -0.00018 0.00837 0.00867 1.91195 A18 1.85907 0.00006 0.00147 0.02166 0.02246 1.88152 A19 2.02769 -0.00006 -0.00233 -0.00923 -0.01211 2.01559 A20 1.88817 0.00000 -0.00064 0.01689 0.01587 1.90404 A21 1.89437 0.00008 0.00112 0.03649 0.03709 1.93146 A22 1.90342 0.00009 0.00095 0.01114 0.01263 1.91605 A23 1.88638 -0.00010 0.00042 -0.06319 -0.06253 1.82385 A24 1.85657 -0.00001 0.00075 0.00976 0.00981 1.86638 A25 2.00435 -0.00031 -0.00377 -0.03712 -0.04052 1.96383 A26 1.89943 0.00016 0.00113 0.01591 0.01626 1.91569 A27 1.88872 0.00002 0.00006 0.01066 0.01056 1.89928 A28 1.90544 -0.00005 0.00063 -0.02087 -0.02051 1.88493 A29 1.89674 0.00027 0.00158 0.02841 0.03012 1.92686 A30 1.86414 -0.00007 0.00066 0.00615 0.00685 1.87099 D1 -0.65305 -0.00001 -0.01378 0.05032 0.03769 -0.61536 D2 2.49461 -0.00012 -0.01645 -0.03773 -0.05518 2.43944 D3 1.46438 -0.00002 -0.01706 0.02744 0.01087 1.47525 D4 -1.67113 -0.00013 -0.01973 -0.06061 -0.08200 -1.75313 D5 -2.76840 -0.00011 -0.01469 0.01901 0.00464 -2.76376 D6 0.37926 -0.00022 -0.01737 -0.06904 -0.08823 0.29103 D7 0.81926 0.00014 0.01519 -0.01244 0.00286 0.82212 D8 2.96078 -0.00003 0.01423 -0.05355 -0.03919 2.92158 D9 -1.30286 -0.00001 0.01564 -0.03213 -0.01624 -1.31910 D10 -1.29070 0.00019 0.01810 0.03227 0.05035 -1.24034 D11 0.85082 0.00002 0.01714 -0.00884 0.00830 0.85912 D12 2.87037 0.00003 0.01855 0.01257 0.03125 2.90162 D13 2.94706 0.00016 0.01608 0.03723 0.05303 3.00009 D14 -1.19460 -0.00001 0.01513 -0.00388 0.01097 -1.18363 D15 0.82494 0.00000 0.01653 0.01753 0.03392 0.85887 D16 -0.03818 -0.00014 -0.00241 -0.04495 -0.04626 -0.08445 D17 3.12685 0.00012 0.00321 -0.01775 -0.01385 3.11300 D18 3.09699 -0.00003 0.00042 0.04836 0.04669 -3.13950 D19 -0.02115 0.00024 0.00603 0.07557 0.07909 0.05794 D20 0.54834 0.00010 0.01718 -0.01618 0.00109 0.54943 D21 -1.56837 0.00007 0.01816 -0.01165 0.00749 -1.56088 D22 2.69796 0.00009 0.01608 0.00318 0.01912 2.71709 D23 -2.61541 -0.00015 0.01187 -0.04277 -0.03173 -2.64714 D24 1.55106 -0.00019 0.01285 -0.03824 -0.02533 1.52574 D25 -0.46579 -0.00016 0.01077 -0.02340 -0.01370 -0.47949 D26 -0.32444 0.00018 -0.01422 0.05323 0.03982 -0.28462 D27 -2.47097 0.00010 -0.01330 0.03157 0.01907 -2.45190 D28 1.80453 0.00006 -0.01442 -0.00769 -0.02205 1.78249 D29 1.77924 0.00011 -0.01547 0.03123 0.01610 1.79534 D30 -0.36730 0.00003 -0.01454 0.00957 -0.00465 -0.37194 D31 -2.37498 0.00000 -0.01567 -0.02969 -0.04576 -2.42074 D32 -2.48160 0.00019 -0.01365 0.05808 0.04454 -2.43706 D33 1.65505 0.00011 -0.01272 0.03641 0.02380 1.67884 D34 -0.35263 0.00008 -0.01385 -0.00284 -0.01732 -0.36995 D35 -0.34119 -0.00012 -0.00096 -0.02303 -0.02279 -0.36398 D36 -2.47948 -0.00007 -0.00026 -0.00152 -0.00161 -2.48109 D37 1.77655 -0.00011 -0.00226 -0.01314 -0.01489 1.76166 D38 1.79735 -0.00010 -0.00274 0.00168 -0.00034 1.79702 D39 -0.34093 -0.00004 -0.00204 0.02319 0.02084 -0.32010 D40 -2.36809 -0.00008 -0.00404 0.01157 0.00756 -2.36053 D41 -2.47438 -0.00011 -0.00114 -0.01482 -0.01552 -2.48990 D42 1.67052 -0.00006 -0.00044 0.00668 0.00566 1.67617 D43 -0.35663 -0.00009 -0.00244 -0.00494 -0.00762 -0.36426 Item Value Threshold Converged? Maximum Force 0.001180 0.000450 NO RMS Force 0.000273 0.000300 YES Maximum Displacement 0.255817 0.001800 NO RMS Displacement 0.089261 0.001200 NO Predicted change in Energy=-2.821589D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.380018 0.301622 1.304204 2 6 0 0.584726 -0.444236 0.118702 3 6 0 -0.797790 -0.480201 0.149382 4 6 0 -1.586237 0.113002 1.412056 5 6 0 -0.897271 1.384270 2.207441 6 6 0 0.642887 1.629182 1.900789 7 1 0 1.474923 -0.440821 2.112760 8 1 0 2.383489 0.587943 0.986351 9 1 0 1.118799 -0.841936 -0.732658 10 1 0 -1.362870 -0.956789 -0.656484 11 1 0 -1.681019 -0.696648 2.087709 12 1 0 -2.631500 0.401650 1.065936 13 1 0 -1.046782 1.253225 3.300279 14 1 0 -1.395854 2.345137 1.923064 15 1 0 1.141145 1.942768 2.856310 16 1 0 0.762435 2.440023 1.197160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.610655 0.000000 3 C 2.586061 1.383324 0.000000 4 C 2.974202 2.587733 1.602461 0.000000 5 C 2.678434 3.146837 2.778804 1.650283 0.000000 6 C 1.631469 2.734645 3.097172 2.739828 1.589372 7 H 1.101812 2.183742 3.003602 3.188794 2.994532 8 H 1.090855 2.248057 3.458611 4.020637 3.590067 9 H 2.350482 1.080839 2.140599 3.581749 4.202941 10 H 3.598796 2.157951 1.093559 2.339487 3.728190 11 H 3.313664 3.012358 2.141040 1.058784 2.226840 12 H 4.019833 3.457873 2.231641 1.138284 2.296982 13 H 3.283173 3.957983 3.604846 2.270794 1.110775 14 H 3.502057 3.867689 3.389124 2.297781 1.119250 15 H 2.271443 3.674492 4.117973 3.587830 2.210903 16 H 2.228369 3.084413 3.472729 3.313226 2.211313 6 7 8 9 10 6 C 0.000000 7 H 2.241010 0.000000 8 H 2.224876 1.775569 0.000000 9 H 3.642521 2.895534 2.568849 0.000000 10 H 4.153306 3.998500 4.372678 2.485494 0.000000 11 H 3.293169 3.166392 4.402657 3.976752 2.774794 12 H 3.595195 4.320683 5.019079 4.341220 2.534069 13 H 2.225960 3.261746 4.190898 5.034285 4.543131 14 H 2.160914 4.004859 4.271837 4.851162 4.190211 15 H 1.122326 2.519081 2.622159 4.542660 5.197811 16 H 1.080207 3.105675 2.470315 3.823931 4.414889 11 12 13 14 15 11 H 0.000000 12 H 1.775864 0.000000 13 H 2.382139 2.868588 0.000000 14 H 3.059556 2.457362 1.791883 0.000000 15 H 3.939781 4.451217 2.336580 2.732986 0.000000 16 H 4.074585 3.961184 3.017427 2.279068 1.772981 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 -0.032107 1.472449 0.307826 2 6 0 1.376232 0.800662 -0.091542 3 6 0 1.467615 -0.576701 -0.181592 4 6 0 0.214532 -1.490272 0.222204 5 6 0 -1.291996 -0.866562 -0.032339 6 6 0 -1.350988 0.704095 -0.268262 7 1 0 -0.068783 1.455892 1.408902 8 1 0 -0.079193 2.512415 -0.018085 9 1 0 2.219346 1.419138 -0.365141 10 1 0 2.404717 -1.056920 -0.476719 11 1 0 0.330317 -1.681578 1.257105 12 1 0 0.314315 -2.481590 -0.328272 13 1 0 -1.948680 -1.143666 0.819600 14 1 0 -1.750786 -1.305774 -0.953928 15 1 0 -2.271254 1.096825 0.240158 16 1 0 -1.449730 0.923236 -1.321388 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3681277 3.9842657 2.2828050 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 141.0584315326 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\New folder\jhCyclohexene_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.736153 -0.003128 -0.000731 -0.676808 Ang= -85.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.466525294997E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 1.0022 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 -0.071019039 0.009252699 -0.026674514 2 6 -0.046280662 0.051437665 0.061609556 3 6 0.044470153 0.036422706 0.061172151 4 6 0.048226182 0.048333808 -0.053034226 5 6 0.023410428 -0.034455390 -0.050059855 6 6 -0.023669913 -0.078948875 -0.002285847 7 1 -0.001935564 -0.004488872 0.007735669 8 1 0.009648818 0.004688031 -0.009353649 9 1 0.010597850 -0.001809719 -0.000068514 10 1 -0.004504152 0.002640107 0.005361400 11 1 -0.001129937 -0.027586210 0.027913058 12 1 0.016544101 0.002203114 0.003559373 13 1 0.000434571 -0.006560224 -0.001208991 14 1 -0.004949338 -0.007296282 -0.003174649 15 1 -0.000080203 -0.007281298 -0.004122502 16 1 0.000236706 0.013448739 -0.017368460 ------------------------------------------------------------------- Cartesian Forces: Max 0.078948875 RMS 0.029916684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.087004193 RMS 0.020655277 Search for a local minimum. Step number 12 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 6 7 8 9 10 12 11 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99128. Iteration 1 RMS(Cart)= 0.07912987 RMS(Int)= 0.00788249 Iteration 2 RMS(Cart)= 0.01108185 RMS(Int)= 0.00001604 Iteration 3 RMS(Cart)= 0.00002062 RMS(Int)= 0.00000606 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000606 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.04370 -0.08700 -0.23968 0.00000 -0.23969 2.80401 R2 3.08303 -0.07408 -0.21806 0.00000 -0.21807 2.86496 R3 2.08212 0.00853 0.04281 0.00000 0.04281 2.12493 R4 2.06142 0.01283 0.06121 0.00000 0.06121 2.12263 R5 2.61410 -0.07100 -0.08704 0.00000 -0.08704 2.52706 R6 2.04249 0.00596 0.03497 0.00000 0.03497 2.07746 R7 3.02821 -0.08095 -0.22772 0.00000 -0.22772 2.80049 R8 2.06653 -0.00277 0.01221 0.00000 0.01221 2.07874 R9 3.11858 -0.08174 -0.24601 0.00000 -0.24600 2.87258 R10 2.00081 0.03901 0.12940 0.00000 0.12940 2.13021 R11 2.15105 -0.01572 -0.02873 0.00000 -0.02873 2.12231 R12 3.00348 -0.05386 -0.13804 0.00000 -0.13804 2.86544 R13 2.09906 -0.00047 0.02363 0.00000 0.02363 2.12269 R14 2.11508 -0.00325 0.00807 0.00000 0.00807 2.12314 R15 2.12089 -0.00558 -0.00004 0.00000 -0.00004 2.12085 R16 2.04130 0.02143 0.08345 0.00000 0.08345 2.12475 A1 2.00741 -0.01220 -0.06736 0.00000 -0.06736 1.94005 A2 1.84484 0.00554 0.05952 0.00000 0.05951 1.90435 A3 1.94045 0.00044 -0.01432 0.00000 -0.01431 1.92614 A4 1.89535 0.00222 0.02208 0.00000 0.02207 1.91742 A5 1.88451 0.00373 0.02001 0.00000 0.02003 1.90454 A6 1.88752 0.00094 -0.01748 0.00000 -0.01747 1.87005 A7 2.08196 0.00665 0.01899 0.00000 0.01899 2.10096 A8 2.10154 -0.01203 -0.05726 0.00000 -0.05725 2.04429 A9 2.09641 0.00564 0.04151 0.00000 0.04152 2.13793 A10 2.09392 0.00828 0.02585 0.00000 0.02586 2.11977 A11 2.10763 0.00294 0.02397 0.00000 0.02397 2.13160 A12 2.08030 -0.01128 -0.04872 0.00000 -0.04872 2.03159 A13 2.04826 -0.00914 -0.04763 0.00000 -0.04763 2.00063 A14 1.83775 0.00487 0.03936 0.00000 0.03936 1.87712 A15 1.88188 0.00474 0.03516 0.00000 0.03517 1.91705 A16 1.89534 0.00130 0.00573 0.00000 0.00573 1.90107 A17 1.91195 -0.00271 -0.00859 0.00000 -0.00860 1.90335 A18 1.88152 0.00200 -0.02226 0.00000 -0.02225 1.85927 A19 2.01559 -0.00167 0.01200 0.00000 0.01201 2.02759 A20 1.90404 -0.00191 -0.01573 0.00000 -0.01573 1.88831 A21 1.93146 -0.00558 -0.03676 0.00000 -0.03676 1.89470 A22 1.91605 0.00145 -0.01252 0.00000 -0.01252 1.90353 A23 1.82385 0.00605 0.06199 0.00000 0.06199 1.88583 A24 1.86638 0.00223 -0.00972 0.00000 -0.00972 1.85666 A25 1.96383 0.00328 0.04017 0.00000 0.04017 2.00400 A26 1.91569 -0.00484 -0.01612 0.00000 -0.01611 1.89958 A27 1.89928 -0.00105 -0.01047 0.00000 -0.01047 1.88881 A28 1.88493 0.00143 0.02033 0.00000 0.02033 1.90526 A29 1.92686 -0.00190 -0.02986 0.00000 -0.02986 1.89700 A30 1.87099 0.00306 -0.00679 0.00000 -0.00679 1.86420 D1 -0.61536 -0.00403 -0.03736 0.00000 -0.03737 -0.65274 D2 2.43944 -0.00041 0.05469 0.00000 0.05470 2.49414 D3 1.47525 -0.00459 -0.01077 0.00000 -0.01078 1.46447 D4 -1.75313 -0.00097 0.08129 0.00000 0.08130 -1.67183 D5 -2.76376 -0.00004 -0.00460 0.00000 -0.00460 -2.76837 D6 0.29103 0.00358 0.08746 0.00000 0.08748 0.37851 D7 0.82212 0.00156 -0.00284 0.00000 -0.00284 0.81928 D8 2.92158 0.00219 0.03885 0.00000 0.03885 2.96044 D9 -1.31910 0.00252 0.01610 0.00000 0.01610 -1.30300 D10 -1.24034 0.00065 -0.04992 0.00000 -0.04992 -1.29026 D11 0.85912 0.00127 -0.00822 0.00000 -0.00822 0.85090 D12 2.90162 0.00161 -0.03098 0.00000 -0.03098 2.87064 D13 3.00009 -0.00368 -0.05257 0.00000 -0.05256 2.94753 D14 -1.18363 -0.00305 -0.01087 0.00000 -0.01087 -1.19450 D15 0.85887 -0.00271 -0.03363 0.00000 -0.03363 0.82524 D16 -0.08445 0.00082 0.04586 0.00000 0.04585 -0.03860 D17 3.11300 0.00244 0.01373 0.00000 0.01373 3.12673 D18 -3.13950 -0.00189 -0.04628 0.00000 -0.04626 3.09742 D19 0.05794 -0.00027 -0.07840 0.00000 -0.07838 -0.02044 D20 0.54943 0.00399 -0.00108 0.00000 -0.00108 0.54835 D21 -1.56088 0.00432 -0.00743 0.00000 -0.00744 -1.56832 D22 2.71709 -0.00244 -0.01896 0.00000 -0.01896 2.69813 D23 -2.64714 0.00284 0.03146 0.00000 0.03146 -2.61568 D24 1.52574 0.00317 0.02511 0.00000 0.02511 1.55084 D25 -0.47949 -0.00359 0.01358 0.00000 0.01359 -0.46590 D26 -0.28462 -0.00199 -0.03947 0.00000 -0.03948 -0.32410 D27 -2.45190 -0.00113 -0.01890 0.00000 -0.01891 -2.47081 D28 1.78249 0.00058 0.02185 0.00000 0.02185 1.80434 D29 1.79534 -0.00075 -0.01596 0.00000 -0.01596 1.77937 D30 -0.37194 0.00011 0.00461 0.00000 0.00460 -0.36734 D31 -2.42074 0.00182 0.04536 0.00000 0.04537 -2.37537 D32 -2.43706 0.00087 -0.04415 0.00000 -0.04415 -2.48122 D33 1.67884 0.00173 -0.02359 0.00000 -0.02359 1.65525 D34 -0.36995 0.00344 0.01717 0.00000 0.01718 -0.35278 D35 -0.36398 -0.00134 0.02259 0.00000 0.02258 -0.34140 D36 -2.48109 0.00168 0.00160 0.00000 0.00160 -2.47949 D37 1.76166 -0.00177 0.01476 0.00000 0.01476 1.77642 D38 1.79702 -0.00398 0.00034 0.00000 0.00033 1.79734 D39 -0.32010 -0.00096 -0.02065 0.00000 -0.02065 -0.34075 D40 -2.36053 -0.00441 -0.00749 0.00000 -0.00749 -2.36802 D41 -2.48990 0.00234 0.01538 0.00000 0.01538 -2.47452 D42 1.67617 0.00536 -0.00561 0.00000 -0.00560 1.67057 D43 -0.36426 0.00190 0.00756 0.00000 0.00756 -0.35670 Item Value Threshold Converged? Maximum Force 0.087004 0.000450 NO RMS Force 0.020655 0.000300 NO Maximum Displacement 0.253444 0.001800 NO RMS Displacement 0.088485 0.001200 NO Predicted change in Energy=-6.148772D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.326136 0.297750 1.313164 2 6 0 0.563335 -0.329109 0.205510 3 6 0 -0.772418 -0.377377 0.246847 4 6 0 -1.529442 0.143521 1.409505 5 6 0 -0.873790 1.317996 2.117630 6 6 0 0.605577 1.518072 1.851763 7 1 0 1.467814 -0.456088 2.135403 8 1 0 2.349083 0.599998 0.961154 9 1 0 1.143843 -0.746787 -0.629425 10 1 0 -1.367156 -0.822672 -0.564354 11 1 0 -1.651430 -0.703758 2.142959 12 1 0 -2.564133 0.439958 1.088807 13 1 0 -1.034713 1.195543 3.222556 14 1 0 -1.411109 2.259247 1.821610 15 1 0 1.108951 1.847312 2.799277 16 1 0 0.728552 2.354584 1.110595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483818 0.000000 3 C 2.448828 1.337264 0.000000 4 C 2.861363 2.460224 1.481956 0.000000 5 C 2.554945 2.904219 2.526737 1.520103 0.000000 6 C 1.516074 2.474674 2.840309 2.577458 1.516325 7 H 1.124465 2.135110 2.931122 3.141656 2.937822 8 H 1.123248 2.150147 3.348024 3.930947 3.498552 9 H 2.213129 1.099345 2.139245 3.477979 3.985032 10 H 3.469041 2.136139 1.100022 2.203630 3.466830 11 H 3.249227 2.966354 2.115284 1.127261 2.166300 12 H 3.899327 3.339571 2.141769 1.123079 2.164876 13 H 3.166293 3.739102 3.376051 2.153755 1.123277 14 H 3.405657 3.634529 3.136813 2.158733 1.123518 15 H 2.157972 3.429597 3.873460 3.434456 2.162424 16 H 2.151443 2.837020 3.234592 3.174379 2.157807 6 7 8 9 10 6 C 0.000000 7 H 2.172835 0.000000 8 H 2.162373 1.808539 0.000000 9 H 3.402295 2.798881 2.407566 0.000000 10 H 3.899793 3.931937 4.261642 2.512988 0.000000 11 H 3.180472 3.129070 4.370416 3.937196 2.724793 12 H 3.433875 4.260852 4.917479 4.255557 2.399985 13 H 2.161862 3.189424 4.113233 4.832857 4.303998 14 H 2.148784 3.969850 4.199111 4.644523 3.897818 15 H 1.122304 2.423874 2.544094 4.299600 4.957210 16 H 1.124369 3.081658 2.393121 3.580313 4.158414 11 12 13 14 15 11 H 0.000000 12 H 1.803427 0.000000 13 H 2.270069 2.731835 0.000000 14 H 2.990053 2.275144 1.798831 0.000000 15 H 3.815548 4.289277 2.280189 2.734269 0.000000 16 H 4.010429 3.808942 2.985441 2.256719 1.803794 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.413900 0.146570 0.302310 2 6 0 0.875558 -1.174869 -0.104758 3 6 0 -0.444857 -1.378125 -0.163612 4 6 0 -1.408141 -0.318598 0.218071 5 6 0 -0.930303 1.099013 -0.051676 6 6 0 0.563238 1.276029 -0.244661 7 1 0 1.445465 0.201264 1.425000 8 1 0 2.468329 0.268956 -0.064960 9 1 0 1.605415 -1.961171 -0.344753 10 1 0 -0.875228 -2.341465 -0.474747 11 1 0 -1.617393 -0.430376 1.320086 12 1 0 -2.385070 -0.483114 -0.310938 13 1 0 -1.270401 1.751242 0.797255 14 1 0 -1.448070 1.481779 -0.972382 15 1 0 0.885372 2.237761 0.235825 16 1 0 0.775207 1.375002 -1.344424 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7003957 4.6221879 2.5827708 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.0467184951 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 Lowest energy guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\New folder\jhCyclohexene_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000028 0.000014 -0.000748 Ang= -0.09 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.736659 0.003098 0.000725 0.676257 Ang= 85.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = -0.112169748411E-01 A.U. after 6 cycles NFock= 5 Conv=0.99D-08 -V/T= 0.9995 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 0.000491553 -0.000452646 -0.000438145 2 6 0.000291694 -0.000376512 0.000492754 3 6 0.000264923 0.000799490 -0.000224157 4 6 -0.000068889 -0.000369247 0.000431912 5 6 -0.000320559 -0.000495992 0.000394619 6 6 0.000088614 0.001156305 -0.000745104 7 1 -0.000284653 0.000182761 -0.000245907 8 1 -0.000669774 -0.000387676 0.000246909 9 1 -0.000302702 0.000478686 0.000173205 10 1 0.000181507 -0.000326090 0.000373398 11 1 0.000014701 0.000392342 -0.000392109 12 1 0.000294397 0.000138382 -0.000156726 13 1 0.000096145 -0.000212359 -0.000199340 14 1 0.000020756 -0.000049136 0.000174893 15 1 -0.000139078 0.000056465 -0.000157055 16 1 0.000041364 -0.000534774 0.000270854 ------------------------------------------------------------------- Cartesian Forces: Max 0.001156305 RMS 0.000382923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000835705 RMS 0.000209760 Search for a local minimum. Step number 13 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 6 7 8 9 10 12 11 13 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00062 0.00183 0.00603 0.01062 0.01500 Eigenvalues --- 0.02644 0.02920 0.03516 0.04188 0.04783 Eigenvalues --- 0.05081 0.05393 0.05758 0.07892 0.08644 Eigenvalues --- 0.09083 0.09361 0.09766 0.10000 0.11851 Eigenvalues --- 0.12677 0.15868 0.16014 0.19668 0.20708 Eigenvalues --- 0.22178 0.26648 0.28943 0.29716 0.33476 Eigenvalues --- 0.36006 0.36684 0.36885 0.37202 0.37224 Eigenvalues --- 0.37230 0.37255 0.37286 0.38294 0.41336 Eigenvalues --- 0.44999 0.62403 RFO step: Lambda=-8.76297304D-04 EMin=-6.17642948D-04 Quartic linear search produced a step of -0.00990. Iteration 1 RMS(Cart)= 0.09099691 RMS(Int)= 0.00909134 Iteration 2 RMS(Cart)= 0.00925859 RMS(Int)= 0.00159114 Iteration 3 RMS(Cart)= 0.00006718 RMS(Int)= 0.00159014 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00159014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80401 -0.00084 -0.00002 -0.01154 -0.01034 2.79367 R2 2.86496 0.00022 -0.00002 0.00196 0.00223 2.86720 R3 2.12493 -0.00034 0.00000 -0.00414 -0.00414 2.12079 R4 2.12263 -0.00079 0.00001 -0.00721 -0.00720 2.11543 R5 2.52706 -0.00052 -0.00001 -0.00270 -0.00126 2.52580 R6 2.07746 -0.00047 0.00000 -0.00432 -0.00432 2.07315 R7 2.80049 -0.00030 -0.00002 0.00172 0.00205 2.80254 R8 2.07874 -0.00024 0.00000 -0.00099 -0.00099 2.07775 R9 2.87258 -0.00044 -0.00002 -0.00078 -0.00229 2.87028 R10 2.13021 -0.00055 0.00001 -0.00716 -0.00715 2.12307 R11 2.12231 -0.00019 0.00000 0.00019 0.00018 2.12249 R12 2.86544 0.00016 -0.00001 0.00375 0.00215 2.86759 R13 2.12269 -0.00019 0.00000 -0.00063 -0.00063 2.12206 R14 2.12314 -0.00010 0.00000 -0.00020 -0.00020 2.12295 R15 2.12085 -0.00018 0.00000 -0.00028 -0.00028 2.12057 R16 2.12475 -0.00057 0.00001 -0.00621 -0.00620 2.11855 A1 1.94005 0.00005 -0.00001 -0.00885 -0.01075 1.92930 A2 1.90435 -0.00005 0.00001 -0.00279 -0.00281 1.90154 A3 1.92614 -0.00009 0.00000 0.00068 0.00183 1.92798 A4 1.91742 0.00000 0.00000 -0.00271 -0.00231 1.91511 A5 1.90454 0.00007 0.00000 0.01145 0.01204 1.91658 A6 1.87005 0.00003 0.00000 0.00261 0.00235 1.87240 A7 2.10096 0.00004 0.00000 0.00329 0.00150 2.10246 A8 2.04429 0.00002 -0.00001 -0.00030 -0.00014 2.04415 A9 2.13793 -0.00007 0.00000 -0.00272 -0.00253 2.13540 A10 2.11977 0.00011 0.00000 0.01848 0.01624 2.13602 A11 2.13160 -0.00009 0.00000 -0.00878 -0.00779 2.12380 A12 2.03159 -0.00003 0.00000 -0.01027 -0.00934 2.02225 A13 2.00063 0.00000 0.00000 0.01660 0.01071 2.01134 A14 1.87712 -0.00008 0.00000 -0.00656 -0.00450 1.87261 A15 1.91705 0.00000 0.00000 -0.00757 -0.00602 1.91103 A16 1.90107 0.00007 0.00000 -0.00068 0.00035 1.90142 A17 1.90335 -0.00007 0.00000 -0.00192 0.00034 1.90370 A18 1.85927 0.00008 0.00000 -0.00101 -0.00178 1.85749 A19 2.02759 -0.00006 0.00000 0.00108 -0.00703 2.02056 A20 1.88831 -0.00002 0.00000 0.00521 0.00773 1.89605 A21 1.89470 0.00002 0.00000 -0.00452 -0.00220 1.89250 A22 1.90353 0.00010 0.00000 0.00394 0.00611 1.90964 A23 1.88583 -0.00004 0.00001 -0.00544 -0.00278 1.88306 A24 1.85666 0.00001 0.00000 -0.00047 -0.00162 1.85504 A25 2.00400 -0.00027 0.00000 -0.02123 -0.02695 1.97705 A26 1.89958 0.00011 0.00000 0.00112 0.00256 1.90214 A27 1.88881 0.00001 0.00000 0.00843 0.01030 1.89912 A28 1.90526 -0.00004 0.00000 -0.00509 -0.00302 1.90224 A29 1.89700 0.00025 0.00000 0.01630 0.01753 1.91453 A30 1.86420 -0.00004 0.00000 0.00211 0.00125 1.86545 D1 -0.65274 -0.00006 0.00000 0.02671 0.02713 -0.62561 D2 2.49414 -0.00013 0.00000 -0.02938 -0.02921 2.46494 D3 1.46447 -0.00007 0.00000 0.01581 0.01564 1.48011 D4 -1.67183 -0.00014 0.00001 -0.04028 -0.04069 -1.71253 D5 -2.76837 -0.00011 0.00000 0.01771 0.01789 -2.75048 D6 0.37851 -0.00019 0.00001 -0.03839 -0.03845 0.34006 D7 0.81928 0.00016 0.00000 0.09891 0.09757 0.91685 D8 2.96044 0.00000 0.00000 0.07823 0.07713 3.03756 D9 -1.30300 0.00001 0.00000 0.08584 0.08560 -1.21741 D10 -1.29026 0.00020 0.00000 0.10999 0.10950 -1.18076 D11 0.85090 0.00004 0.00000 0.08930 0.08906 0.93995 D12 2.87064 0.00005 0.00000 0.09692 0.09752 2.96817 D13 2.94753 0.00012 0.00000 0.10171 0.10090 3.04843 D14 -1.19450 -0.00004 0.00000 0.08102 0.08046 -1.11404 D15 0.82524 -0.00003 0.00000 0.08864 0.08893 0.91417 D16 -0.03860 -0.00013 0.00000 -0.02037 -0.02044 -0.05904 D17 3.12673 0.00015 0.00000 0.00929 0.00872 3.13545 D18 3.09742 -0.00005 0.00000 0.03883 0.03892 3.13634 D19 -0.02044 0.00023 -0.00001 0.06849 0.06809 0.04764 D20 0.54835 0.00015 0.00000 -0.10762 -0.10873 0.43962 D21 -1.56832 0.00011 0.00000 -0.11273 -0.11284 -1.68116 D22 2.69813 0.00007 0.00000 -0.10396 -0.10519 2.59294 D23 -2.61568 -0.00011 0.00000 -0.13567 -0.13632 -2.75200 D24 1.55084 -0.00015 0.00000 -0.14078 -0.14043 1.41042 D25 -0.46590 -0.00020 0.00000 -0.13201 -0.13277 -0.59867 D26 -0.32410 0.00015 0.00000 0.22872 0.22831 -0.09579 D27 -2.47081 0.00008 0.00000 0.21858 0.21907 -2.25174 D28 1.80434 0.00007 0.00000 0.21875 0.21807 2.02241 D29 1.77937 0.00010 0.00000 0.23087 0.22996 2.00933 D30 -0.36734 0.00003 0.00000 0.22072 0.22072 -0.14662 D31 -2.37537 0.00002 0.00000 0.22089 0.21972 -2.15565 D32 -2.48122 0.00020 0.00000 0.22823 0.22822 -2.25300 D33 1.65525 0.00013 0.00000 0.21809 0.21898 1.87424 D34 -0.35278 0.00011 0.00000 0.21826 0.21799 -0.13479 D35 -0.34140 -0.00014 0.00000 -0.22185 -0.22145 -0.56285 D36 -2.47949 -0.00006 0.00000 -0.20440 -0.20401 -2.68350 D37 1.77642 -0.00013 0.00000 -0.21315 -0.21361 1.56280 D38 1.79734 -0.00014 0.00000 -0.21098 -0.21137 1.58597 D39 -0.34075 -0.00005 0.00000 -0.19353 -0.19393 -0.53468 D40 -2.36802 -0.00012 0.00000 -0.20228 -0.20354 -2.57156 D41 -2.47452 -0.00009 0.00000 -0.21238 -0.21159 -2.68611 D42 1.67057 -0.00001 0.00000 -0.19493 -0.19415 1.47642 D43 -0.35670 -0.00007 0.00000 -0.20368 -0.20375 -0.56045 Item Value Threshold Converged? Maximum Force 0.000836 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.417481 0.001800 NO RMS Displacement 0.097270 0.001200 NO Predicted change in Energy=-7.992015D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.331723 0.308057 1.325054 2 6 0 0.581665 -0.358671 0.239517 3 6 0 -0.754640 -0.382172 0.254468 4 6 0 -1.546516 0.181639 1.374493 5 6 0 -0.853642 1.272197 2.173012 6 6 0 0.592317 1.544245 1.801689 7 1 0 1.455849 -0.411314 2.177462 8 1 0 2.357254 0.590316 0.976117 9 1 0 1.166971 -0.780235 -0.587070 10 1 0 -1.332692 -0.867241 -0.545195 11 1 0 -1.802563 -0.668090 2.063410 12 1 0 -2.521712 0.577320 0.982124 13 1 0 -0.916497 1.013166 3.263865 14 1 0 -1.429189 2.228115 2.042531 15 1 0 1.125217 1.966913 2.694218 16 1 0 0.635555 2.323945 0.997303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478345 0.000000 3 C 2.444480 1.336595 0.000000 4 C 2.881439 2.471693 1.483040 0.000000 5 C 2.534644 2.908305 2.535261 1.518889 0.000000 6 C 1.517255 2.462028 2.814119 2.571731 1.517461 7 H 1.122274 2.126640 2.930019 3.163945 2.857966 8 H 1.119437 2.143798 3.339220 3.945268 3.493904 9 H 2.206295 1.097061 2.135235 3.483668 3.989160 10 H 3.460964 2.130535 1.099499 2.197970 3.492182 11 H 3.364786 3.017759 2.110015 1.123480 2.162678 12 H 3.878024 3.325432 2.138376 1.123176 2.164146 13 H 3.051338 3.643228 3.321089 2.158260 1.122946 14 H 3.438609 3.739767 3.235086 2.155946 1.123415 15 H 2.160800 3.424813 3.873556 3.473764 2.161057 16 H 2.157748 2.788113 3.131695 3.081101 2.169371 6 7 8 9 10 6 C 0.000000 7 H 2.170507 0.000000 8 H 2.169458 1.805276 0.000000 9 H 3.382247 2.803959 2.395565 0.000000 10 H 3.876698 3.923861 4.249066 2.501527 0.000000 11 H 3.270837 3.270502 4.479940 3.981927 2.658055 12 H 3.362114 4.269335 4.878987 4.232222 2.415208 13 H 2.167146 2.972783 4.016221 4.731471 4.268265 14 H 2.147597 3.912574 4.261077 4.764978 4.035699 15 H 1.122158 2.456077 2.522856 4.279651 4.956566 16 H 1.121088 3.089870 2.443392 3.525418 4.054253 11 12 13 14 15 11 H 0.000000 12 H 1.799278 0.000000 13 H 2.247850 2.823654 0.000000 14 H 2.920248 2.245706 1.797389 0.000000 15 H 3.989117 4.261728 2.324376 2.649134 0.000000 16 H 4.004157 3.608222 3.043732 2.316215 1.801877 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.405132 0.227391 0.300127 2 6 0 0.941038 -1.127532 -0.066350 3 6 0 -0.365355 -1.393980 -0.160324 4 6 0 -1.406386 -0.388470 0.163112 5 6 0 -0.972704 1.060537 0.024114 6 6 0 0.493452 1.282344 -0.298185 7 1 0 1.409876 0.320933 1.418486 8 1 0 2.455385 0.389836 -0.051611 9 1 0 1.710615 -1.873302 -0.301128 10 1 0 -0.732618 -2.392749 -0.436868 11 1 0 -1.730247 -0.572172 1.223099 12 1 0 -2.310143 -0.564425 -0.480151 13 1 0 -1.233385 1.605502 0.970722 14 1 0 -1.581211 1.536767 -0.791352 15 1 0 0.802711 2.291196 0.083671 16 1 0 0.637954 1.296674 -1.409829 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7340053 4.6122649 2.5867740 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1430194860 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\New folder\jhCyclohexene_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999696 -0.000006 0.000055 -0.024651 Ang= -2.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = -0.117117840547E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 0.9995 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 0.001124726 0.001284379 0.002784272 2 6 -0.002584373 0.002432679 -0.003782504 3 6 -0.001114165 -0.001733601 0.001469842 4 6 0.000562250 -0.000098014 -0.002111326 5 6 0.000910712 0.002102092 -0.000602768 6 6 -0.000230252 -0.001328466 0.002315180 7 1 0.000516272 -0.000496137 0.001372375 8 1 0.001169711 0.000963724 -0.000184136 9 1 0.000615471 -0.002183295 -0.000344153 10 1 -0.000567334 0.000270353 -0.000703645 11 1 -0.000765512 -0.001268266 0.001259092 12 1 0.000118104 0.000102946 -0.000731716 13 1 0.001139432 -0.000546521 -0.000433920 14 1 0.000098612 0.000379037 0.000552607 15 1 -0.000196506 0.000209146 -0.000032702 16 1 -0.000797149 -0.000090055 -0.000826498 ------------------------------------------------------------------- Cartesian Forces: Max 0.003782504 RMS 0.001294428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004781770 RMS 0.000763549 Search for a local minimum. Step number 14 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 13 14 DE= -4.95D-04 DEPred=-7.99D-04 R= 6.19D-01 TightC=F SS= 1.41D+00 RLast= 1.01D+00 DXNew= 2.4000D+00 3.0177D+00 Trust test= 6.19D-01 RLast= 1.01D+00 DXMaxT set to 2.40D+00 ITU= 1 0 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00003 0.00230 0.00805 0.01356 0.02231 Eigenvalues --- 0.02911 0.03052 0.04182 0.04258 0.04796 Eigenvalues --- 0.05237 0.05439 0.05774 0.07787 0.08417 Eigenvalues --- 0.09162 0.09553 0.09688 0.10136 0.11808 Eigenvalues --- 0.12712 0.15882 0.16014 0.19653 0.20941 Eigenvalues --- 0.22247 0.27013 0.29223 0.32783 0.35557 Eigenvalues --- 0.36054 0.36792 0.36932 0.37212 0.37226 Eigenvalues --- 0.37230 0.37285 0.37486 0.38658 0.44771 Eigenvalues --- 0.58844 1.24314 Eigenvalue 1 is 3.24D-05 Eigenvector: D26 D29 D32 D27 D30 1 0.22874 0.22762 0.22738 0.22351 0.22240 D33 D28 D31 D34 D35 1 0.22216 0.21942 0.21831 0.21806 -0.21717 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-7.46145832D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.57153 0.42847 Iteration 1 RMS(Cart)= 0.11297592 RMS(Int)= 0.36613517 Iteration 2 RMS(Cart)= 0.11329922 RMS(Int)= 0.25721292 Iteration 3 RMS(Cart)= 0.10722269 RMS(Int)= 0.15688683 Iteration 4 RMS(Cart)= 0.09636168 RMS(Int)= 0.07130902 Iteration 5 RMS(Cart)= 0.06260742 RMS(Int)= 0.03639674 Iteration 6 RMS(Cart)= 0.00434649 RMS(Int)= 0.03621714 Iteration 7 RMS(Cart)= 0.00013037 RMS(Int)= 0.03621706 Iteration 8 RMS(Cart)= 0.00000697 RMS(Int)= 0.03621706 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.03621706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79367 0.00478 0.00443 -0.03812 -0.00125 2.79242 R2 2.86720 -0.00047 -0.00096 0.01241 0.00999 2.87719 R3 2.12079 0.00142 0.00177 -0.02164 -0.01987 2.10092 R4 2.11543 0.00137 0.00309 -0.03669 -0.03360 2.08183 R5 2.52580 0.00086 0.00054 -0.00326 0.03552 2.56132 R6 2.07315 0.00143 0.00185 -0.02178 -0.01993 2.05322 R7 2.80254 -0.00081 -0.00088 0.00863 0.01792 2.82046 R8 2.07775 0.00069 0.00042 -0.00635 -0.00593 2.07182 R9 2.87028 0.00191 0.00098 -0.01460 -0.04473 2.82556 R10 2.12307 0.00191 0.00306 -0.03009 -0.02702 2.09604 R11 2.12249 0.00019 -0.00008 -0.00400 -0.00407 2.11842 R12 2.86759 -0.00167 -0.00092 0.00196 -0.04326 2.82433 R13 2.12206 -0.00036 0.00027 -0.00564 -0.00537 2.11668 R14 2.12295 0.00021 0.00008 -0.00422 -0.00414 2.11881 R15 2.12057 -0.00004 0.00012 -0.00629 -0.00617 2.11440 R16 2.11855 0.00050 0.00266 -0.03038 -0.02772 2.09083 A1 1.92930 -0.00065 0.00461 -0.06099 -0.09310 1.83619 A2 1.90154 0.00056 0.00120 -0.00693 -0.01999 1.88156 A3 1.92798 0.00056 -0.00079 0.00837 0.04311 1.97109 A4 1.91511 -0.00024 0.00099 -0.01145 -0.00334 1.91177 A5 1.91658 -0.00015 -0.00516 0.06292 0.06817 1.98476 A6 1.87240 -0.00007 -0.00101 0.00961 0.00355 1.87595 A7 2.10246 -0.00005 -0.00064 0.00747 -0.03139 2.07107 A8 2.04415 0.00033 0.00006 -0.00392 0.00733 2.05147 A9 2.13540 -0.00024 0.00109 -0.01427 -0.00407 2.13132 A10 2.13602 -0.00047 -0.00696 0.06932 0.00581 2.14183 A11 2.12380 0.00047 0.00334 -0.03352 -0.00377 2.12004 A12 2.02225 0.00002 0.00400 -0.04091 -0.01002 2.01223 A13 2.01134 0.00029 -0.00459 0.02680 -0.10258 1.90876 A14 1.87261 0.00019 0.00193 -0.01890 0.04385 1.91647 A15 1.91103 -0.00059 0.00258 -0.01962 0.00215 1.91318 A16 1.90142 -0.00024 -0.00015 0.00061 0.02964 1.93106 A17 1.90370 0.00026 -0.00015 0.01495 0.05397 1.95767 A18 1.85749 0.00008 0.00076 -0.00678 -0.02194 1.83556 A19 2.02056 0.00061 0.00301 -0.07197 -0.22967 1.79090 A20 1.89605 0.00015 -0.00331 0.04215 0.07992 1.97597 A21 1.89250 0.00003 0.00094 0.00573 0.06236 1.95485 A22 1.90964 -0.00089 -0.00262 0.03133 0.05865 1.96829 A23 1.88306 -0.00017 0.00119 -0.00040 0.06929 1.95235 A24 1.85504 0.00025 0.00070 -0.00256 -0.02876 1.82628 A25 1.97705 0.00041 0.01155 -0.15422 -0.25991 1.71714 A26 1.90214 -0.00014 -0.00110 0.02705 0.06581 1.96795 A27 1.89912 0.00018 -0.00441 0.04842 0.07394 1.97306 A28 1.90224 0.00005 0.00129 -0.00564 0.04999 1.95223 A29 1.91453 -0.00078 -0.00751 0.08271 0.08930 2.00384 A30 1.86545 0.00029 -0.00053 0.01030 -0.01303 1.85242 D1 -0.62561 -0.00010 -0.01162 0.15191 0.14413 -0.48147 D2 2.46494 0.00072 0.01251 -0.07961 -0.05696 2.40798 D3 1.48011 -0.00045 -0.00670 0.09545 0.07739 1.55751 D4 -1.71253 0.00037 0.01744 -0.13607 -0.12369 -1.83622 D5 -2.75048 0.00014 -0.00766 0.10785 0.09459 -2.65589 D6 0.34006 0.00096 0.01647 -0.12367 -0.10650 0.23357 D7 0.91685 -0.00036 -0.04181 0.44840 0.34994 1.26679 D8 3.03756 -0.00012 -0.03305 0.35766 0.28915 -2.95647 D9 -1.21741 0.00023 -0.03668 0.41146 0.36224 -0.85516 D10 -1.18076 -0.00049 -0.04692 0.50295 0.42929 -0.75147 D11 0.93995 -0.00026 -0.03816 0.41220 0.36850 1.30845 D12 2.96817 0.00010 -0.04179 0.46601 0.44159 -2.87343 D13 3.04843 -0.00018 -0.04323 0.46068 0.38415 -2.85061 D14 -1.11404 0.00006 -0.03447 0.36994 0.32336 -0.79069 D15 0.91417 0.00041 -0.03810 0.42375 0.39645 1.31062 D16 -0.05904 0.00055 0.00876 -0.09467 -0.06882 -0.12786 D17 3.13545 0.00004 -0.00374 0.02727 0.02961 -3.11812 D18 3.13634 -0.00033 -0.01668 0.14891 0.14163 -3.00522 D19 0.04764 -0.00084 -0.02917 0.27084 0.24006 0.28771 D20 0.43962 -0.00041 0.04659 -0.56070 -0.51734 -0.07773 D21 -1.68116 -0.00044 0.04835 -0.56495 -0.51857 -2.19973 D22 2.59294 -0.00033 0.04507 -0.53683 -0.51773 2.07522 D23 -2.75200 0.00008 0.05841 -0.67603 -0.61002 2.92117 D24 1.41042 0.00005 0.06017 -0.68029 -0.61125 0.79917 D25 -0.59867 0.00016 0.05689 -0.65216 -0.61040 -1.20907 D26 -0.09579 -0.00039 -0.09782 1.13150 0.97695 0.88116 D27 -2.25174 0.00023 -0.09386 1.10828 1.00636 -1.24539 D28 2.02241 -0.00017 -0.09344 1.08610 0.95540 2.97781 D29 2.00933 -0.00012 -0.09853 1.12561 0.98500 2.99433 D30 -0.14662 0.00049 -0.09457 1.10238 1.01441 0.86778 D31 -2.15565 0.00009 -0.09414 1.08021 0.96345 -1.19220 D32 -2.25300 -0.00002 -0.09779 1.12606 1.00777 -1.24522 D33 1.87424 0.00059 -0.09383 1.10284 1.03718 2.91142 D34 -0.13479 0.00020 -0.09340 1.08066 0.98622 0.85143 D35 -0.56285 -0.00009 0.09488 -1.07948 -0.93927 -1.50212 D36 -2.68350 -0.00022 0.08741 -1.00707 -0.89049 2.70919 D37 1.56280 -0.00015 0.09153 -1.06298 -0.96577 0.59703 D38 1.58597 -0.00015 0.09057 -1.05103 -0.95633 0.62964 D39 -0.53468 -0.00028 0.08309 -0.97862 -0.90755 -1.44223 D40 -2.57156 -0.00021 0.08721 -1.03453 -0.98283 2.72879 D41 -2.68611 -0.00041 0.09066 -1.03790 -0.91441 2.68267 D42 1.47642 -0.00054 0.08319 -0.96549 -0.86562 0.61080 D43 -0.56045 -0.00047 0.08730 -1.02140 -0.94090 -1.50136 Item Value Threshold Converged? Maximum Force 0.004782 0.000450 NO RMS Force 0.000764 0.000300 NO Maximum Displacement 1.726150 0.001800 NO RMS Displacement 0.458749 0.001200 NO Predicted change in Energy=-8.863252D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.314385 0.396931 1.422605 2 6 0 0.636118 -0.467905 0.434900 3 6 0 -0.711620 -0.386415 0.316398 4 6 0 -1.555931 0.419799 1.246335 5 6 0 -0.696356 0.988040 2.329810 6 6 0 0.419582 1.620764 1.562948 7 1 0 1.347820 -0.151948 2.388847 8 1 0 2.352386 0.636747 1.142087 9 1 0 1.253682 -0.953280 -0.315795 10 1 0 -1.263890 -1.021902 -0.385857 11 1 0 -2.355931 -0.217395 1.675594 12 1 0 -2.093475 1.217549 0.670725 13 1 0 -0.338582 0.217240 3.059530 14 1 0 -1.249269 1.735942 2.955971 15 1 0 0.904767 2.447794 2.139608 16 1 0 0.125413 2.056227 0.589295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477684 0.000000 3 C 2.437626 1.355390 0.000000 4 C 2.875815 2.500305 1.492523 0.000000 5 C 2.283749 2.736046 2.437864 1.495221 0.000000 6 C 1.522543 2.383678 2.619594 2.333499 1.494569 7 H 1.111759 2.103392 2.931094 3.172381 2.341306 8 H 1.101656 2.160079 3.334179 3.915722 3.290732 9 H 2.201997 1.086515 2.140891 3.495643 3.817145 10 H 3.454146 2.142565 1.096361 2.197234 3.425902 11 H 3.729963 3.248759 2.140033 1.109179 2.152965 12 H 3.585004 3.216683 2.146572 1.121020 2.181096 13 H 2.333262 2.882386 2.833431 2.193319 1.120101 14 H 3.273604 3.842840 3.429403 2.179249 1.121226 15 H 2.210863 3.388141 3.737584 3.311455 2.175007 16 H 2.204841 2.579903 2.596458 2.436497 2.201300 6 7 8 9 10 6 C 0.000000 7 H 2.164773 0.000000 8 H 2.209331 1.784825 0.000000 9 H 3.294101 2.822424 2.420899 0.000000 10 H 3.689933 3.908559 4.261828 2.519481 0.000000 11 H 3.330915 3.772372 4.814814 4.187656 2.467664 12 H 2.697054 4.082889 4.508347 4.109645 2.611459 13 H 2.187339 1.852044 3.330748 3.911296 3.776554 14 H 2.176888 3.260464 4.179751 4.919464 4.332866 15 H 1.118892 2.648976 2.523993 4.209281 4.808308 16 H 1.106419 3.099791 2.698131 3.339058 3.515105 11 12 13 14 15 11 H 0.000000 12 H 1.771358 0.000000 13 H 2.484731 3.128364 0.000000 14 H 2.584490 2.490735 1.773847 0.000000 15 H 4.236825 3.558170 2.714322 2.411027 0.000000 16 H 3.536449 2.373494 3.114359 2.755628 1.778816 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.386420 0.275310 0.228105 2 6 0 0.916124 -1.118065 0.083608 3 6 0 -0.405853 -1.340621 -0.116205 4 6 0 -1.427430 -0.255285 -0.038413 5 6 0 -0.767631 1.016955 0.387914 6 6 0 0.387928 1.117012 -0.554640 7 1 0 1.333118 0.542039 1.306077 8 1 0 2.430651 0.411681 -0.095361 9 1 0 1.664620 -1.884826 -0.096247 10 1 0 -0.807799 -2.356530 -0.207729 11 1 0 -2.225354 -0.540809 0.677179 12 1 0 -1.943871 -0.152887 -1.028104 13 1 0 -0.451512 1.011831 1.462469 14 1 0 -1.456130 1.897446 0.299301 15 1 0 0.725420 2.175299 -0.688976 16 1 0 0.193508 0.724918 -1.570822 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0341455 4.7550673 2.8573268 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.3451630535 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\New folder\jhCyclohexene_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999619 0.008282 -0.019575 0.017629 Ang= 3.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.131585409360E-01 A.U. after 12 cycles NFock= 11 Conv=0.62D-08 -V/T= 1.0006 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 0.018052717 0.001830636 -0.016707371 2 6 -0.026081536 0.010907948 -0.018574149 3 6 0.011251746 -0.018567092 0.005424846 4 6 -0.015870867 -0.021639233 -0.010705366 5 6 -0.038153871 0.029731610 0.018234829 6 6 0.039645274 0.012613843 0.028202749 7 1 0.010661749 -0.004840674 0.008364631 8 1 0.008810417 0.003999204 -0.005334121 9 1 0.003731634 -0.011435772 -0.000980551 10 1 -0.000311281 0.001698316 -0.004942608 11 1 -0.006539315 -0.007484280 0.003743519 12 1 0.001908799 0.003270896 -0.000967543 13 1 -0.004995256 -0.001711910 0.001259197 14 1 -0.002717215 0.001225171 -0.001925257 15 1 0.002816721 -0.001459330 0.001219052 16 1 -0.002209719 0.001860668 -0.006311856 ------------------------------------------------------------------- Cartesian Forces: Max 0.039645274 RMS 0.013707249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040322234 RMS 0.009429969 Search for a local minimum. Step number 15 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 15 14 DE= 2.49D-02 DEPred=-8.86D-03 R=-2.81D+00 Trust test=-2.81D+00 RLast= 4.49D+00 DXMaxT set to 1.20D+00 ITU= -1 1 0 0 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.66633. Iteration 1 RMS(Cart)= 0.13909994 RMS(Int)= 0.20255656 Iteration 2 RMS(Cart)= 0.10426573 RMS(Int)= 0.10160721 Iteration 3 RMS(Cart)= 0.08534829 RMS(Int)= 0.01742153 Iteration 4 RMS(Cart)= 0.01334479 RMS(Int)= 0.00823923 Iteration 5 RMS(Cart)= 0.00024109 RMS(Int)= 0.00823530 Iteration 6 RMS(Cart)= 0.00000061 RMS(Int)= 0.00823530 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79242 0.02629 0.00083 0.00000 -0.00470 2.78771 R2 2.87719 0.02009 -0.00666 0.00000 -0.00716 2.87003 R3 2.10092 0.00998 0.01324 0.00000 0.01324 2.11416 R4 2.08183 0.01053 0.02239 0.00000 0.02239 2.10422 R5 2.56132 0.00062 -0.02367 0.00000 -0.03097 2.53034 R6 2.05322 0.00791 0.01328 0.00000 0.01328 2.06650 R7 2.82046 0.01482 -0.01194 0.00000 -0.01455 2.80591 R8 2.07182 0.00234 0.00395 0.00000 0.00395 2.07577 R9 2.82556 0.02745 0.02980 0.00000 0.03619 2.86175 R10 2.09604 0.01046 0.01801 0.00000 0.01801 2.11405 R11 2.11842 0.00191 0.00271 0.00000 0.00271 2.12114 R12 2.82433 0.04032 0.02883 0.00000 0.03735 2.86167 R13 2.11668 0.00040 0.00358 0.00000 0.00358 2.12027 R14 2.11881 0.00108 0.00276 0.00000 0.00276 2.12157 R15 2.11440 0.00077 0.00411 0.00000 0.00411 2.11851 R16 2.09083 0.00687 0.01847 0.00000 0.01847 2.10930 A1 1.83619 -0.00503 0.06204 0.00000 0.07087 1.90706 A2 1.88156 -0.00324 0.01332 0.00000 0.01538 1.89694 A3 1.97109 0.00675 -0.02873 0.00000 -0.03593 1.93515 A4 1.91177 0.00321 0.00222 0.00000 0.00139 1.91316 A5 1.98476 0.00124 -0.04543 0.00000 -0.04870 1.93605 A6 1.87595 -0.00306 -0.00237 0.00000 -0.00114 1.87481 A7 2.07107 0.01025 0.02092 0.00000 0.03082 2.10189 A8 2.05147 -0.00231 -0.00488 0.00000 -0.00784 2.04364 A9 2.13132 -0.00668 0.00271 0.00000 -0.00003 2.13130 A10 2.14183 0.00975 -0.00387 0.00000 0.00765 2.14948 A11 2.12004 -0.00496 0.00251 0.00000 -0.00295 2.11709 A12 2.01223 -0.00359 0.00668 0.00000 0.00129 2.01352 A13 1.90876 0.00138 0.06835 0.00000 0.09779 2.00655 A14 1.91647 0.00536 -0.02922 0.00000 -0.04115 1.87531 A15 1.91318 -0.00665 -0.00143 0.00000 -0.00849 1.90469 A16 1.93106 -0.00221 -0.01975 0.00000 -0.02635 1.90471 A17 1.95767 0.00050 -0.03596 0.00000 -0.04565 1.91202 A18 1.83556 0.00169 0.01462 0.00000 0.01871 1.85426 A19 1.79090 0.00415 0.15303 0.00000 0.19333 1.98423 A20 1.97597 -0.01060 -0.05325 0.00000 -0.06615 1.90982 A21 1.95485 0.00453 -0.04155 0.00000 -0.05326 1.90159 A22 1.96829 -0.00352 -0.03908 0.00000 -0.04931 1.91898 A23 1.95235 0.00460 -0.04617 0.00000 -0.06099 1.89135 A24 1.82628 0.00088 0.01916 0.00000 0.02685 1.85313 A25 1.71714 0.01833 0.17319 0.00000 0.20225 1.91939 A26 1.96795 0.00043 -0.04385 0.00000 -0.05148 1.91647 A27 1.97306 -0.01290 -0.04927 0.00000 -0.05930 1.91376 A28 1.95223 0.00358 -0.03331 0.00000 -0.04565 1.90658 A29 2.00384 -0.01379 -0.05950 0.00000 -0.06448 1.93935 A30 1.85242 0.00431 0.00868 0.00000 0.01516 1.86758 D1 -0.48147 0.00196 -0.09604 0.00000 -0.09818 -0.57965 D2 2.40798 0.00624 0.03795 0.00000 0.03554 2.44352 D3 1.55751 0.00163 -0.05157 0.00000 -0.05009 1.50742 D4 -1.83622 0.00591 0.08242 0.00000 0.08362 -1.75260 D5 -2.65589 -0.00027 -0.06303 0.00000 -0.06295 -2.71884 D6 0.23357 0.00401 0.07096 0.00000 0.07076 0.30433 D7 1.26679 -0.01784 -0.23317 0.00000 -0.22352 1.04326 D8 -2.95647 -0.00340 -0.19267 0.00000 -0.18498 -3.14145 D9 -0.85516 -0.00691 -0.24137 0.00000 -0.23901 -1.09418 D10 -0.75147 -0.01295 -0.28604 0.00000 -0.28229 -1.03377 D11 1.30845 0.00149 -0.24554 0.00000 -0.24374 1.06470 D12 -2.87343 -0.00202 -0.29424 0.00000 -0.29778 3.11198 D13 -2.85061 -0.01216 -0.25597 0.00000 -0.25066 -3.10127 D14 -0.79069 0.00229 -0.21546 0.00000 -0.21212 -1.00280 D15 1.31062 -0.00123 -0.26417 0.00000 -0.26615 1.04447 D16 -0.12786 0.00937 0.04586 0.00000 0.04317 -0.08469 D17 -3.11812 -0.00020 -0.01973 0.00000 -0.01968 -3.13780 D18 -3.00522 0.00406 -0.09437 0.00000 -0.09656 -3.10177 D19 0.28771 -0.00551 -0.15996 0.00000 -0.15941 0.12830 D20 -0.07773 -0.00631 0.34472 0.00000 0.34779 0.27007 D21 -2.19973 -0.00785 0.34554 0.00000 0.34594 -1.85379 D22 2.07522 -0.00914 0.34497 0.00000 0.35067 2.42589 D23 2.92117 0.00252 0.40647 0.00000 0.40683 -2.95518 D24 0.79917 0.00097 0.40729 0.00000 0.40498 1.20415 D25 -1.20907 -0.00031 0.40673 0.00000 0.40971 -0.79936 D26 0.88116 -0.01528 -0.65097 0.00000 -0.64496 0.23620 D27 -1.24539 -0.00808 -0.67056 0.00000 -0.67131 -1.91670 D28 2.97781 -0.00511 -0.63661 0.00000 -0.63043 2.34738 D29 2.99433 -0.00912 -0.65633 0.00000 -0.65030 2.34403 D30 0.86778 -0.00192 -0.67593 0.00000 -0.67665 0.19114 D31 -1.19220 0.00105 -0.64197 0.00000 -0.63577 -1.82797 D32 -1.24522 -0.00813 -0.67150 0.00000 -0.67050 -1.91572 D33 2.91142 -0.00093 -0.69110 0.00000 -0.69685 2.21457 D34 0.85143 0.00204 -0.65714 0.00000 -0.65597 0.19546 D35 -1.50212 0.02032 0.62586 0.00000 0.62336 -0.87876 D36 2.70919 0.00858 0.59336 0.00000 0.59079 -2.98321 D37 0.59703 0.01034 0.64352 0.00000 0.64645 1.24348 D38 0.62964 0.00832 0.63723 0.00000 0.63949 1.26913 D39 -1.44223 -0.00342 0.60472 0.00000 0.60691 -0.83532 D40 2.72879 -0.00167 0.65489 0.00000 0.66257 -2.89182 D41 2.68267 0.01022 0.60929 0.00000 0.60484 -2.99567 D42 0.61080 -0.00152 0.57679 0.00000 0.57227 1.18307 D43 -1.50136 0.00023 0.62695 0.00000 0.62793 -0.87343 Item Value Threshold Converged? Maximum Force 0.040322 0.000450 NO RMS Force 0.009430 0.000300 NO Maximum Displacement 1.146165 0.001800 NO RMS Displacement 0.316670 0.001200 NO Predicted change in Energy=-2.676305D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.335860 0.331788 1.355719 2 6 0 0.607685 -0.406043 0.306163 3 6 0 -0.730924 -0.396788 0.275168 4 6 0 -1.563057 0.246987 1.322935 5 6 0 -0.819221 1.202278 2.232578 6 6 0 0.555312 1.581816 1.722859 7 1 0 1.434198 -0.327114 2.254504 8 1 0 2.364854 0.590340 1.017764 9 1 0 1.204610 -0.853541 -0.493376 10 1 0 -1.287647 -0.943971 -0.497649 11 1 0 -2.016048 -0.568941 1.939837 12 1 0 -2.419445 0.783524 0.834432 13 1 0 -0.736951 0.753621 3.257671 14 1 0 -1.424667 2.140466 2.349447 15 1 0 1.101170 2.149932 2.520402 16 1 0 0.483369 2.253837 0.834546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475195 0.000000 3 C 2.443359 1.338999 0.000000 4 C 2.900342 2.484430 1.484826 0.000000 5 C 2.484151 2.886838 2.529082 1.514372 0.000000 6 C 1.518755 2.441588 2.768588 2.535585 1.514333 7 H 1.118766 2.117873 2.934344 3.190759 2.723493 8 H 1.113504 2.141681 3.333122 3.954681 3.462452 9 H 2.200314 1.093542 2.132035 3.488571 3.969018 10 H 3.456200 2.127854 1.098452 2.192888 3.504275 11 H 3.519630 3.095061 2.110049 1.118708 2.157616 12 H 3.818130 3.295095 2.134717 1.122456 2.165844 13 H 2.844627 3.444454 3.196685 2.163869 1.121997 14 H 3.446639 3.845799 3.349860 2.158272 1.122684 15 H 2.171915 3.417513 3.857904 3.486149 2.160739 16 H 2.166249 2.714702 2.968707 2.907547 2.181057 6 7 8 9 10 6 C 0.000000 7 H 2.167741 0.000000 8 H 2.180510 1.799269 0.000000 9 H 3.356224 2.807254 2.390502 0.000000 10 H 3.834938 3.919604 4.241621 2.493901 0.000000 11 H 3.359275 3.472994 4.624549 4.046500 2.571488 12 H 3.205581 4.254489 4.791705 4.192472 2.457568 13 H 2.170598 2.624541 3.829495 4.519178 4.157825 14 H 2.150586 3.777707 4.305431 4.894774 4.199818 15 H 1.121068 2.513438 2.507418 4.256102 4.938352 16 H 1.116193 3.095426 2.518090 3.455338 3.890658 11 12 13 14 15 11 H 0.000000 12 H 1.792711 0.000000 13 H 2.263172 2.950215 0.000000 14 H 2.803283 2.264098 1.794760 0.000000 15 H 4.176886 4.135734 2.423208 2.531634 0.000000 16 H 3.928973 3.253943 3.100219 2.438930 1.798495 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.402641 0.254303 0.288255 2 6 0 0.950555 -1.117489 -0.011755 3 6 0 -0.353813 -1.386734 -0.149776 4 6 0 -1.420110 -0.380831 0.086606 5 6 0 -0.943787 1.055798 0.136977 6 6 0 0.467044 1.247429 -0.378808 7 1 0 1.381325 0.404373 1.396704 8 1 0 2.452581 0.408726 -0.048895 9 1 0 1.723423 -1.860990 -0.225570 10 1 0 -0.706480 -2.403530 -0.369659 11 1 0 -1.914232 -0.637511 1.056897 12 1 0 -2.208580 -0.487595 -0.705118 13 1 0 -1.022057 1.438193 1.188892 14 1 0 -1.634934 1.690918 -0.478944 15 1 0 0.802661 2.293748 -0.156608 16 1 0 0.511115 1.118816 -1.486691 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7977738 4.6251260 2.6237856 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.5039472843 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 Lowest energy guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\New folder\jhCyclohexene_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001325 -0.002302 -0.000898 Ang= 0.32 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999641 -0.005420 0.018192 -0.018907 Ang= -3.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = -0.121033483905E-01 A.U. after 10 cycles NFock= 9 Conv=0.60D-08 -V/T= 0.9994 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 0.001498338 0.002685095 0.003350663 2 6 -0.008228052 0.005497951 -0.008354596 3 6 0.001025434 -0.005770112 0.004302425 4 6 0.000113667 -0.000867820 -0.005492627 5 6 -0.001535926 0.006439066 0.000314948 6 6 0.003294130 -0.002514049 0.007429675 7 1 0.001590939 -0.001417845 0.003903355 8 1 0.003830892 0.002505597 -0.001436663 9 1 0.001946788 -0.005467845 -0.001021950 10 1 -0.001180999 0.000867339 -0.002290478 11 1 -0.002420785 -0.003087290 0.002972063 12 1 0.000003883 0.000916403 -0.001568248 13 1 0.002145017 -0.000820218 -0.000564916 14 1 -0.000494886 0.000373837 0.000350487 15 1 0.000323977 -0.000122300 0.000366839 16 1 -0.001912416 0.000782193 -0.002260978 ------------------------------------------------------------------- Cartesian Forces: Max 0.008354596 RMS 0.003280856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010478000 RMS 0.001814353 Search for a local minimum. Step number 16 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 14 16 ITU= 0 -1 1 0 0 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00032 0.00372 0.00795 0.01379 0.02290 Eigenvalues --- 0.02928 0.03165 0.04274 0.04421 0.04820 Eigenvalues --- 0.05283 0.05546 0.05909 0.07450 0.07919 Eigenvalues --- 0.08963 0.09186 0.09484 0.10053 0.11563 Eigenvalues --- 0.12548 0.15756 0.15970 0.18852 0.20476 Eigenvalues --- 0.21875 0.26902 0.29287 0.32550 0.35484 Eigenvalues --- 0.35634 0.36810 0.36933 0.37211 0.37230 Eigenvalues --- 0.37253 0.37304 0.37469 0.38520 0.45588 Eigenvalues --- 0.58437 1.22479 RFO step: Lambda=-5.91529448D-04 EMin= 3.24695748D-04 Quartic linear search produced a step of -0.20400. Iteration 1 RMS(Cart)= 0.03365443 RMS(Int)= 0.00083926 Iteration 2 RMS(Cart)= 0.00069691 RMS(Int)= 0.00063203 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00063203 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78771 0.01048 0.00121 -0.00376 -0.00311 2.78461 R2 2.87003 0.00055 -0.00058 0.00370 0.00301 2.87304 R3 2.11416 0.00411 0.00135 0.00006 0.00142 2.11558 R4 2.10422 0.00456 0.00229 -0.00109 0.00120 2.10541 R5 2.53034 0.00003 -0.00093 -0.00411 -0.00573 2.52462 R6 2.06650 0.00405 0.00136 -0.00010 0.00126 2.06775 R7 2.80591 0.00022 -0.00069 -0.00120 -0.00210 2.80381 R8 2.07577 0.00178 0.00040 0.00012 0.00053 2.07630 R9 2.86175 0.00611 0.00174 -0.00156 0.00082 2.86257 R10 2.11405 0.00487 0.00184 -0.00317 -0.00133 2.11272 R11 2.12114 0.00112 0.00028 0.00137 0.00165 2.12278 R12 2.86167 0.00047 0.00121 0.00470 0.00674 2.86842 R13 2.12027 -0.00003 0.00037 -0.00019 0.00018 2.12045 R14 2.12157 0.00062 0.00028 0.00034 0.00062 2.12219 R15 2.11851 0.00036 0.00042 0.00087 0.00129 2.11980 R16 2.10930 0.00239 0.00189 -0.00235 -0.00046 2.10884 A1 1.90706 -0.00108 0.00454 0.01044 0.01543 1.92249 A2 1.89694 0.00095 0.00094 -0.00617 -0.00499 1.89195 A3 1.93515 0.00115 -0.00146 -0.00252 -0.00452 1.93064 A4 1.91316 -0.00062 0.00040 -0.00288 -0.00265 1.91051 A5 1.93605 -0.00026 -0.00397 0.00201 -0.00200 1.93405 A6 1.87481 -0.00011 -0.00049 -0.00136 -0.00181 1.87300 A7 2.10189 0.00046 0.00012 0.00751 0.00803 2.10993 A8 2.04364 0.00046 0.00010 -0.00271 -0.00261 2.04103 A9 2.13130 -0.00071 0.00084 -0.00521 -0.00441 2.12689 A10 2.14948 0.00008 -0.00275 0.01037 0.00830 2.15778 A11 2.11709 0.00034 0.00137 -0.00506 -0.00401 2.11308 A12 2.01352 -0.00030 0.00178 -0.00540 -0.00391 2.00961 A13 2.00655 0.00058 0.00098 -0.00221 0.00099 2.00754 A14 1.87531 0.00034 -0.00055 0.00537 0.00389 1.87921 A15 1.90469 -0.00085 0.00129 -0.00727 -0.00649 1.89819 A16 1.90471 -0.00065 -0.00067 0.00525 0.00413 1.90883 A17 1.91202 0.00026 -0.00170 -0.00229 -0.00479 1.90722 A18 1.85426 0.00032 0.00066 0.00165 0.00261 1.85687 A19 1.98423 0.00041 0.00741 -0.00439 0.00632 1.99055 A20 1.90982 0.00010 -0.00281 0.00331 -0.00057 1.90925 A21 1.90159 0.00015 -0.00185 -0.00280 -0.00558 1.89601 A22 1.91898 -0.00141 -0.00191 -0.00008 -0.00280 1.91618 A23 1.89135 0.00026 -0.00169 0.00474 0.00187 1.89323 A24 1.85313 0.00051 0.00039 -0.00058 0.00034 1.85346 A25 1.91939 0.00132 0.01176 -0.00374 0.01014 1.92953 A26 1.91647 -0.00040 -0.00292 -0.00299 -0.00641 1.91006 A27 1.91376 -0.00004 -0.00299 0.00442 0.00067 1.91443 A28 1.90658 0.00073 -0.00088 0.00045 -0.00134 1.90524 A29 1.93935 -0.00232 -0.00506 0.00323 -0.00217 1.93719 A30 1.86758 0.00070 -0.00044 -0.00138 -0.00141 1.86617 D1 -0.57965 0.00002 -0.00937 0.03826 0.02898 -0.55067 D2 2.44352 0.00190 0.00437 0.03412 0.03856 2.48207 D3 1.50742 -0.00079 -0.00557 0.03724 0.03185 1.53927 D4 -1.75260 0.00108 0.00817 0.03310 0.04143 -1.71117 D5 -2.71884 0.00032 -0.00646 0.03034 0.02403 -2.69481 D6 0.30433 0.00220 0.00729 0.02621 0.03361 0.33794 D7 1.04326 -0.00180 -0.02579 -0.02650 -0.05154 0.99172 D8 -3.14145 -0.00033 -0.02125 -0.03018 -0.05090 3.09084 D9 -1.09418 0.00026 -0.02514 -0.03100 -0.05596 -1.15014 D10 -1.03377 -0.00194 -0.02999 -0.02354 -0.05316 -1.08693 D11 1.06470 -0.00047 -0.02545 -0.02722 -0.05252 1.01219 D12 3.11198 0.00012 -0.02934 -0.02805 -0.05759 3.05439 D13 -3.10127 -0.00126 -0.02723 -0.02128 -0.04805 3.13386 D14 -1.00280 0.00022 -0.02269 -0.02496 -0.04741 -1.05022 D15 1.04447 0.00081 -0.02658 -0.02578 -0.05248 0.99199 D16 -0.08469 0.00167 0.00523 0.01924 0.02449 -0.06019 D17 -3.13780 -0.00010 -0.00203 0.02084 0.01895 -3.11886 D18 -3.10177 -0.00039 -0.00920 0.02336 0.01426 -3.08751 D19 0.12830 -0.00216 -0.01645 0.02496 0.00871 0.13701 D20 0.27007 -0.00132 0.03459 -0.09444 -0.05960 0.21046 D21 -1.85379 -0.00111 0.03522 -0.10371 -0.06848 -1.92227 D22 2.42589 -0.00123 0.03408 -0.10479 -0.07028 2.35561 D23 -2.95518 0.00038 0.04145 -0.09600 -0.05441 -3.00959 D24 1.20415 0.00059 0.04208 -0.10527 -0.06328 1.14087 D25 -0.79936 0.00047 0.04094 -0.10635 -0.06508 -0.86444 D26 0.23620 -0.00073 -0.06773 0.10318 0.03591 0.27210 D27 -1.91670 0.00073 -0.06835 0.10389 0.03548 -1.88122 D28 2.34738 -0.00002 -0.06630 0.10432 0.03848 2.38586 D29 2.34403 -0.00039 -0.06828 0.11256 0.04476 2.38879 D30 0.19114 0.00108 -0.06890 0.11327 0.04433 0.23547 D31 -1.82797 0.00033 -0.06685 0.11370 0.04733 -1.78064 D32 -1.91572 -0.00023 -0.06880 0.11622 0.04752 -1.86821 D33 2.21457 0.00124 -0.06943 0.11693 0.04709 2.26166 D34 0.19546 0.00049 -0.06737 0.11736 0.05009 0.24555 D35 -0.87876 0.00105 0.06445 -0.04722 0.01703 -0.86173 D36 -2.98321 0.00027 0.06114 -0.04151 0.01948 -2.96373 D37 1.24348 0.00035 0.06514 -0.04203 0.02333 1.26680 D38 1.26913 0.00041 0.06464 -0.04611 0.01870 1.28783 D39 -0.83532 -0.00037 0.06133 -0.04039 0.02115 -0.81417 D40 -2.89182 -0.00029 0.06534 -0.04091 0.02500 -2.86682 D41 -2.99567 0.00040 0.06315 -0.04418 0.01863 -2.97704 D42 1.18307 -0.00038 0.05985 -0.03846 0.02109 1.20416 D43 -0.87343 -0.00030 0.06385 -0.03898 0.02493 -0.84850 Item Value Threshold Converged? Maximum Force 0.010478 0.000450 NO RMS Force 0.001814 0.000300 NO Maximum Displacement 0.108084 0.001800 NO RMS Displacement 0.033603 0.001200 NO Predicted change in Energy=-3.684157D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.343580 0.345654 1.336096 2 6 0 0.605217 -0.413448 0.311431 3 6 0 -0.730598 -0.419200 0.291925 4 6 0 -1.570264 0.254752 1.312784 5 6 0 -0.824935 1.198122 2.234291 6 6 0 0.557384 1.582938 1.739180 7 1 0 1.486076 -0.313341 2.229815 8 1 0 2.356366 0.623852 0.964381 9 1 0 1.196493 -0.877874 -0.483549 10 1 0 -1.284258 -1.001167 -0.457731 11 1 0 -2.069089 -0.540113 1.920480 12 1 0 -2.391101 0.817115 0.791401 13 1 0 -0.748554 0.738774 3.255200 14 1 0 -1.432502 2.134608 2.356836 15 1 0 1.104135 2.122827 2.556438 16 1 0 0.491149 2.284691 0.874021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473551 0.000000 3 C 2.444893 1.335969 0.000000 4 C 2.915355 2.486347 1.483713 0.000000 5 C 2.497181 2.887886 2.529311 1.514806 0.000000 6 C 1.520346 2.454855 2.786036 2.544166 1.517901 7 H 1.119515 2.113322 2.946229 3.241125 2.761397 8 H 1.114137 2.137488 3.327085 3.959298 3.473202 9 H 2.197672 1.094208 2.127304 3.487779 3.972730 10 H 3.455036 2.123002 1.098731 2.189488 3.506399 11 H 3.573848 3.123618 2.111484 1.118002 2.160522 12 H 3.803526 3.274535 2.129606 1.123328 2.163325 13 H 2.866099 3.438908 3.181544 2.163900 1.122092 14 H 3.456717 3.850788 3.358341 2.154734 1.123014 15 H 2.169081 3.423692 3.867320 3.491245 2.163370 16 H 2.167952 2.758528 3.023660 2.926190 2.182439 6 7 8 9 10 6 C 0.000000 7 H 2.167733 0.000000 8 H 2.180939 1.799183 0.000000 9 H 3.377066 2.786557 2.386835 0.000000 10 H 3.859490 3.920556 4.232875 2.483947 0.000000 11 H 3.382096 3.575794 4.674781 4.069086 2.546452 12 H 3.190350 4.287128 4.754547 4.167651 2.468113 13 H 2.171728 2.674309 3.860257 4.513867 4.135243 14 H 2.155338 3.811388 4.310084 4.904533 4.216260 15 H 1.121752 2.487464 2.519852 4.272500 4.954693 16 H 1.115950 3.094807 2.499117 3.513164 3.965160 11 12 13 14 15 11 H 0.000000 12 H 1.794596 0.000000 13 H 2.271749 2.962162 0.000000 14 H 2.783842 2.259488 1.795326 0.000000 15 H 4.191067 4.127580 2.415850 2.544505 0.000000 16 H 3.953404 3.235424 3.097860 2.433453 1.797910 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.419595 0.211607 0.266971 2 6 0 0.917038 -1.145290 -0.011635 3 6 0 -0.392436 -1.379976 -0.134167 4 6 0 -1.435349 -0.344078 0.067459 5 6 0 -0.919326 1.077985 0.145524 6 6 0 0.501746 1.249004 -0.359778 7 1 0 1.445305 0.358021 1.376573 8 1 0 2.462551 0.328184 -0.107132 9 1 0 1.663973 -1.918485 -0.215472 10 1 0 -0.771732 -2.394127 -0.320834 11 1 0 -1.982393 -0.592285 1.010361 12 1 0 -2.186390 -0.420901 -0.764347 13 1 0 -0.992744 1.443391 1.203908 14 1 0 -1.594775 1.738628 -0.461501 15 1 0 0.865126 2.276969 -0.096013 16 1 0 0.543467 1.165095 -1.471786 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7857214 4.6135287 2.6028510 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3647957399 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\New folder\jhCyclohexene_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999903 -0.002615 0.000034 0.013706 Ang= -1.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = -0.126444981537E-01 A.U. after 11 cycles NFock= 10 Conv=0.26D-08 -V/T= 0.9994 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 0.000972712 0.003914058 0.005202398 2 6 -0.005479594 0.005531677 -0.008487531 3 6 -0.002273603 -0.005837290 0.003911310 4 6 0.001064555 0.000605189 -0.005510862 5 6 0.000817970 0.005588610 -0.000032024 6 6 0.001466945 -0.004552188 0.006489024 7 1 0.001611805 -0.001190706 0.003735918 8 1 0.003562864 0.002855637 -0.001273522 9 1 0.002143623 -0.005497861 -0.000710313 10 1 -0.001444034 0.000927516 -0.002665546 11 1 -0.002529290 -0.002883018 0.003225129 12 1 -0.000118727 0.000527957 -0.001333016 13 1 0.002176850 -0.000843008 -0.000707945 14 1 0.000157897 0.000430284 0.000454637 15 1 -0.000133093 -0.000179019 0.000163793 16 1 -0.001996881 0.000602163 -0.002461450 ------------------------------------------------------------------- Cartesian Forces: Max 0.008487531 RMS 0.003192253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010677504 RMS 0.001844244 Search for a local minimum. Step number 17 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 16 17 DE= -5.41D-04 DEPred=-3.68D-04 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 2.81D-01 DXNew= 2.0182D+00 8.4421D-01 Trust test= 1.47D+00 RLast= 2.81D-01 DXMaxT set to 1.20D+00 ITU= 1 0 -1 1 0 0 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00026 0.00356 0.00827 0.01381 0.02110 Eigenvalues --- 0.02912 0.03135 0.04180 0.04370 0.04802 Eigenvalues --- 0.05056 0.05323 0.05824 0.07391 0.08011 Eigenvalues --- 0.08980 0.09298 0.09406 0.10070 0.11638 Eigenvalues --- 0.12538 0.15812 0.15980 0.18962 0.20376 Eigenvalues --- 0.21859 0.26917 0.30401 0.32550 0.34631 Eigenvalues --- 0.35598 0.36762 0.36966 0.37203 0.37229 Eigenvalues --- 0.37237 0.37362 0.37449 0.38689 0.46942 Eigenvalues --- 0.58068 0.87168 RFO step: Lambda=-1.14444625D-03 EMin= 2.63669836D-04 Quartic linear search produced a step of 1.51311. Iteration 1 RMS(Cart)= 0.09499971 RMS(Int)= 0.00507748 Iteration 2 RMS(Cart)= 0.00602560 RMS(Int)= 0.00141400 Iteration 3 RMS(Cart)= 0.00001420 RMS(Int)= 0.00141392 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00141392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78461 0.01068 -0.00470 -0.00001 -0.00384 2.78077 R2 2.87304 -0.00165 0.00455 -0.00478 0.00016 2.87320 R3 2.11558 0.00389 0.00214 0.00101 0.00316 2.11873 R4 2.10541 0.00438 0.00181 0.00039 0.00220 2.10762 R5 2.52462 0.00302 -0.00866 0.00413 -0.00441 2.52020 R6 2.06775 0.00401 0.00190 0.00181 0.00371 2.07147 R7 2.80381 0.00007 -0.00318 0.00414 0.00024 2.80405 R8 2.07630 0.00206 0.00080 0.00228 0.00308 2.07939 R9 2.86257 0.00513 0.00124 -0.00166 -0.00128 2.86128 R10 2.11272 0.00493 -0.00202 -0.00065 -0.00266 2.11005 R11 2.12278 0.00097 0.00249 0.00178 0.00427 2.12705 R12 2.86842 -0.00252 0.01020 -0.00353 0.00689 2.87531 R13 2.12045 -0.00015 0.00027 0.00002 0.00029 2.12074 R14 2.12219 0.00032 0.00094 -0.00174 -0.00080 2.12139 R15 2.11980 -0.00003 0.00196 -0.00200 -0.00004 2.11976 R16 2.10884 0.00241 -0.00070 0.00012 -0.00058 2.10826 A1 1.92249 -0.00115 0.02334 0.00311 0.02401 1.94649 A2 1.89195 0.00126 -0.00755 0.00109 -0.00575 1.88620 A3 1.93064 0.00121 -0.00683 -0.00048 -0.00662 1.92402 A4 1.91051 -0.00075 -0.00401 -0.00078 -0.00479 1.90572 A5 1.93405 -0.00046 -0.00303 -0.00435 -0.00607 1.92799 A6 1.87300 -0.00005 -0.00274 0.00146 -0.00171 1.87129 A7 2.10993 0.00008 0.01215 0.00633 0.01512 2.12505 A8 2.04103 0.00040 -0.00394 -0.00377 -0.00619 2.03484 A9 2.12689 -0.00029 -0.00667 -0.00122 -0.00652 2.12037 A10 2.15778 -0.00125 0.01256 0.00316 0.01081 2.16859 A11 2.11308 0.00111 -0.00606 -0.00074 -0.00455 2.10853 A12 2.00961 0.00026 -0.00591 -0.00107 -0.00467 2.00494 A13 2.00754 0.00065 0.00149 -0.00385 -0.00872 1.99882 A14 1.87921 0.00055 0.00589 0.00657 0.01453 1.89373 A15 1.89819 -0.00091 -0.00983 -0.00170 -0.00976 1.88844 A16 1.90883 -0.00092 0.00624 -0.00510 0.00301 1.91184 A17 1.90722 0.00036 -0.00725 0.00213 -0.00366 1.90356 A18 1.85687 0.00024 0.00394 0.00248 0.00571 1.86257 A19 1.99055 0.00112 0.00956 -0.01384 -0.00902 1.98153 A20 1.90925 0.00022 -0.00086 0.00767 0.00786 1.91711 A21 1.89601 -0.00003 -0.00844 -0.00111 -0.00772 1.88829 A22 1.91618 -0.00169 -0.00423 0.00351 0.00067 1.91685 A23 1.89323 -0.00025 0.00284 0.00151 0.00577 1.89899 A24 1.85346 0.00064 0.00051 0.00331 0.00311 1.85657 A25 1.92953 0.00174 0.01534 -0.00708 0.00481 1.93434 A26 1.91006 -0.00068 -0.00970 -0.00494 -0.01316 1.89690 A27 1.91443 0.00007 0.00101 0.00677 0.00835 1.92277 A28 1.90524 0.00017 -0.00202 -0.00169 -0.00274 1.90250 A29 1.93719 -0.00218 -0.00328 0.00423 0.00192 1.93911 A30 1.86617 0.00085 -0.00214 0.00287 0.00021 1.86638 D1 -0.55067 0.00003 0.04386 0.03969 0.08470 -0.46597 D2 2.48207 0.00191 0.05834 0.05323 0.11261 2.59468 D3 1.53927 -0.00079 0.04820 0.04125 0.08959 1.62886 D4 -1.71117 0.00109 0.06268 0.05479 0.11750 -1.59367 D5 -2.69481 0.00058 0.03636 0.04339 0.08044 -2.61436 D6 0.33794 0.00246 0.05085 0.05693 0.10835 0.44629 D7 0.99172 -0.00109 -0.07798 -0.00390 -0.08225 0.90948 D8 3.09084 -0.00022 -0.07701 -0.01360 -0.09103 2.99981 D9 -1.15014 0.00045 -0.08468 -0.00908 -0.09366 -1.24380 D10 -1.08693 -0.00147 -0.08044 -0.00665 -0.08688 -1.17381 D11 1.01219 -0.00060 -0.07947 -0.01635 -0.09567 0.91652 D12 3.05439 0.00007 -0.08713 -0.01183 -0.09830 2.95609 D13 3.13386 -0.00066 -0.07271 -0.00533 -0.07825 3.05561 D14 -1.05022 0.00021 -0.07174 -0.01503 -0.08703 -1.13725 D15 0.99199 0.00088 -0.07941 -0.01052 -0.08966 0.90233 D16 -0.06019 0.00167 0.03706 0.01446 0.05237 -0.00783 D17 -3.11886 -0.00014 0.02867 -0.00598 0.02314 -3.09571 D18 -3.08751 -0.00035 0.02158 0.00037 0.02298 -3.06453 D19 0.13701 -0.00216 0.01318 -0.02007 -0.00624 0.13077 D20 0.21046 -0.00127 -0.09019 -0.10392 -0.19401 0.01645 D21 -1.92227 -0.00094 -0.10361 -0.09970 -0.20293 -2.12520 D22 2.35561 -0.00105 -0.10634 -0.10518 -0.21218 2.14343 D23 -3.00959 0.00048 -0.08232 -0.08458 -0.16640 3.10720 D24 1.14087 0.00082 -0.09575 -0.08036 -0.17532 0.96555 D25 -0.86444 0.00071 -0.09848 -0.08584 -0.18456 -1.04900 D26 0.27210 -0.00068 0.05433 0.12980 0.18360 0.45571 D27 -1.88122 0.00058 0.05369 0.12924 0.18321 -1.69801 D28 2.38586 -0.00028 0.05822 0.12175 0.17954 2.56540 D29 2.38879 -0.00020 0.06772 0.13182 0.19874 2.58753 D30 0.23547 0.00105 0.06708 0.13126 0.19834 0.43381 D31 -1.78064 0.00019 0.07161 0.12377 0.19468 -1.58596 D32 -1.86821 -0.00022 0.07190 0.13313 0.20521 -1.66299 D33 2.26166 0.00103 0.07126 0.13257 0.20481 2.46647 D34 0.24555 0.00017 0.07579 0.12508 0.20115 0.44670 D35 -0.86173 0.00019 0.02576 -0.08375 -0.05683 -0.91856 D36 -2.96373 -0.00017 0.02947 -0.07215 -0.04180 -3.00553 D37 1.26680 -0.00002 0.03530 -0.07713 -0.04151 1.22529 D38 1.28783 -0.00003 0.02829 -0.08098 -0.05252 1.23530 D39 -0.81417 -0.00038 0.03200 -0.06938 -0.03750 -0.85167 D40 -2.86682 -0.00023 0.03783 -0.07436 -0.03721 -2.90403 D41 -2.97704 -0.00033 0.02819 -0.07428 -0.04519 -3.02222 D42 1.20416 -0.00068 0.03191 -0.06268 -0.03017 1.17399 D43 -0.84850 -0.00053 0.03773 -0.06766 -0.02988 -0.87837 Item Value Threshold Converged? Maximum Force 0.010678 0.000450 NO RMS Force 0.001844 0.000300 NO Maximum Displacement 0.309168 0.001800 NO RMS Displacement 0.095172 0.001200 NO Predicted change in Energy=-8.959228D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.355533 0.385873 1.298872 2 6 0 0.603588 -0.440261 0.341036 3 6 0 -0.729691 -0.470533 0.335504 4 6 0 -1.586342 0.295749 1.273985 5 6 0 -0.825056 1.159843 2.257023 6 6 0 0.545303 1.589188 1.754143 7 1 0 1.601993 -0.250423 2.188502 8 1 0 2.322220 0.713992 0.849700 9 1 0 1.191448 -0.968682 -0.418428 10 1 0 -1.275658 -1.126463 -0.359100 11 1 0 -2.232693 -0.423851 1.831825 12 1 0 -2.275582 0.947730 0.668333 13 1 0 -0.719704 0.621012 3.235796 14 1 0 -1.437858 2.077112 2.465105 15 1 0 1.096742 2.099381 2.587146 16 1 0 0.454856 2.328521 0.923560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471519 0.000000 3 C 2.451462 1.333634 0.000000 4 C 2.943360 2.491566 1.483842 0.000000 5 C 2.504406 2.876171 2.521796 1.514126 0.000000 6 C 1.520431 2.473648 2.807240 2.539182 1.521548 7 H 1.121186 2.108550 2.986436 3.361566 2.807866 8 H 1.115303 2.131839 3.313859 3.953707 3.476303 9 H 2.193368 1.096172 2.123050 3.489866 3.969250 10 H 3.458207 2.119583 1.100363 2.187734 3.503475 11 H 3.716861 3.204249 2.121361 1.116593 2.161093 12 H 3.728036 3.212983 2.124152 1.125586 2.161701 13 H 2.848433 3.355151 3.098913 2.169230 1.122245 14 H 3.467481 3.875092 3.395173 2.148038 1.122590 15 H 2.159336 3.426076 3.874301 3.489473 2.164491 16 H 2.173927 2.833304 3.095750 2.901973 2.186803 6 7 8 9 10 6 C 0.000000 7 H 2.165509 0.000000 8 H 2.177480 1.800337 0.000000 9 H 3.417640 2.735056 2.391273 0.000000 10 H 3.893129 3.941903 4.218199 2.472858 0.000000 11 H 3.431563 3.855141 4.796508 4.133428 2.491934 12 H 3.089958 4.333828 4.607310 4.107795 2.521456 13 H 2.175523 2.691932 3.867221 4.419613 4.035596 14 H 2.162513 3.838570 4.313446 4.950240 4.273796 15 H 1.121729 2.436344 2.537679 4.295981 4.971390 16 H 1.115644 3.093049 2.469658 3.635251 4.071463 11 12 13 14 15 11 H 0.000000 12 H 1.799107 0.000000 13 H 2.313441 3.019828 0.000000 14 H 2.699560 2.281594 1.797203 0.000000 15 H 4.245274 4.047309 2.430184 2.537634 0.000000 16 H 3.952647 3.070345 3.105094 2.453963 1.797788 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.447330 0.135567 0.211092 2 6 0 0.850305 -1.193502 0.004924 3 6 0 -0.468887 -1.362808 -0.093300 4 6 0 -1.461244 -0.263651 0.000874 5 6 0 -0.859197 1.111206 0.200592 6 6 0 0.557447 1.238435 -0.339816 7 1 0 1.583875 0.288303 1.313401 8 1 0 2.458980 0.180792 -0.256263 9 1 0 1.547050 -2.026832 -0.142388 10 1 0 -0.901301 -2.368527 -0.204413 11 1 0 -2.162115 -0.489958 0.840126 12 1 0 -2.075314 -0.262645 -0.942451 13 1 0 -0.876604 1.380089 1.290011 14 1 0 -1.513860 1.859548 -0.320567 15 1 0 0.979535 2.229973 -0.028413 16 1 0 0.565220 1.217775 -1.455241 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7852579 4.6001197 2.5826697 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2472449984 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\New folder\jhCyclohexene_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999630 -0.005080 -0.001250 0.026689 Ang= -3.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = -0.139021813159E-01 A.U. after 11 cycles NFock= 10 Conv=0.71D-08 -V/T= 0.9994 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 0.001447306 0.004963614 0.006170336 2 6 -0.003843967 0.003708962 -0.008455417 3 6 -0.005705491 -0.005290501 0.003101468 4 6 0.002936816 0.001415634 -0.005737280 5 6 0.002612488 0.005501477 -0.000894980 6 6 -0.000351009 -0.006301432 0.006769792 7 1 0.001699404 -0.000857272 0.002980181 8 1 0.003201140 0.002924256 -0.001269268 9 1 0.001921369 -0.004887345 0.000214723 10 1 -0.001156303 0.001135183 -0.002351543 11 1 -0.003008511 -0.002622768 0.002970749 12 1 0.000218036 -0.000301846 -0.000687633 13 1 0.002083554 -0.000881671 -0.001501355 14 1 0.000650401 0.000816088 0.000912107 15 1 -0.000416176 0.000678546 0.000335055 16 1 -0.002289058 -0.000000924 -0.002556935 ------------------------------------------------------------------- Cartesian Forces: Max 0.008455417 RMS 0.003284970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011079578 RMS 0.001956414 Search for a local minimum. Step number 18 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 17 18 DE= -1.26D-03 DEPred=-8.96D-04 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 8.43D-01 DXNew= 2.0182D+00 2.5299D+00 Trust test= 1.40D+00 RLast= 8.43D-01 DXMaxT set to 2.02D+00 ITU= 1 1 0 -1 1 0 0 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00025 0.00268 0.00891 0.01390 0.01789 Eigenvalues --- 0.02885 0.03144 0.04067 0.04306 0.04760 Eigenvalues --- 0.04832 0.05305 0.05777 0.07404 0.08051 Eigenvalues --- 0.09020 0.09276 0.09371 0.09999 0.11695 Eigenvalues --- 0.12454 0.15861 0.16028 0.18755 0.19945 Eigenvalues --- 0.21855 0.27017 0.30514 0.32173 0.33636 Eigenvalues --- 0.35598 0.36917 0.37005 0.37174 0.37234 Eigenvalues --- 0.37262 0.37379 0.37556 0.38733 0.46096 Eigenvalues --- 0.57833 0.70945 RFO step: Lambda=-1.33170712D-03 EMin= 2.50503959D-04 Quartic linear search produced a step of 1.57745. Iteration 1 RMS(Cart)= 0.12278773 RMS(Int)= 0.05768393 Iteration 2 RMS(Cart)= 0.05776327 RMS(Int)= 0.00620500 Iteration 3 RMS(Cart)= 0.00244911 RMS(Int)= 0.00582078 Iteration 4 RMS(Cart)= 0.00000251 RMS(Int)= 0.00582077 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00582077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78077 0.01108 -0.00606 0.00866 0.00714 2.78791 R2 2.87320 -0.00236 0.00025 0.00106 0.00357 2.87677 R3 2.11873 0.00322 0.00498 0.00163 0.00661 2.12534 R4 2.10762 0.00415 0.00348 0.00473 0.00821 2.11583 R5 2.52020 0.00494 -0.00696 0.00418 -0.00145 2.51875 R6 2.07147 0.00324 0.00585 0.00087 0.00672 2.07819 R7 2.80405 -0.00093 0.00038 -0.00201 -0.00452 2.79954 R8 2.07939 0.00138 0.00486 -0.00124 0.00363 2.08301 R9 2.86128 0.00430 -0.00203 0.00175 -0.00530 2.85599 R10 2.11005 0.00492 -0.00420 0.00553 0.00133 2.11139 R11 2.12705 0.00006 0.00673 -0.00214 0.00460 2.13165 R12 2.87531 -0.00544 0.01087 -0.00791 0.00295 2.87825 R13 2.12074 -0.00069 0.00046 -0.00141 -0.00095 2.11979 R14 2.12139 0.00048 -0.00126 0.00061 -0.00066 2.12073 R15 2.11976 0.00035 -0.00007 0.00150 0.00143 2.12119 R16 2.10826 0.00209 -0.00091 0.00325 0.00234 2.11060 A1 1.94649 -0.00142 0.03787 -0.00217 0.02581 1.97230 A2 1.88620 0.00130 -0.00907 0.00182 -0.00432 1.88188 A3 1.92402 0.00130 -0.01044 0.00041 -0.00695 1.91707 A4 1.90572 -0.00065 -0.00755 0.00246 -0.00372 1.90201 A5 1.92799 -0.00034 -0.00957 -0.00304 -0.00867 1.91932 A6 1.87129 -0.00012 -0.00269 0.00079 -0.00337 1.86792 A7 2.12505 -0.00001 0.02385 0.00683 0.01802 2.14307 A8 2.03484 0.00017 -0.00976 -0.00657 -0.01095 2.02389 A9 2.12037 -0.00004 -0.01028 0.00058 -0.00442 2.11595 A10 2.16859 -0.00252 0.01705 -0.00697 -0.01014 2.15845 A11 2.10853 0.00174 -0.00718 0.00354 0.00532 2.11384 A12 2.00494 0.00084 -0.00737 0.00435 0.00587 2.01081 A13 1.99882 0.00125 -0.01376 0.00218 -0.03854 1.96028 A14 1.89373 0.00020 0.02291 -0.00245 0.02947 1.92320 A15 1.88844 -0.00097 -0.01539 0.00430 -0.00381 1.88462 A16 1.91184 -0.00087 0.00475 -0.00924 0.00482 1.91666 A17 1.90356 0.00015 -0.00578 0.00357 0.00292 1.90648 A18 1.86257 0.00020 0.00900 0.00179 0.00749 1.87007 A19 1.98153 0.00170 -0.01422 -0.00997 -0.04469 1.93684 A20 1.91711 -0.00002 0.01240 -0.00680 0.00933 1.92645 A21 1.88829 0.00011 -0.01218 0.00996 0.00633 1.89462 A22 1.91685 -0.00177 0.00105 -0.00245 0.00435 1.92120 A23 1.89899 -0.00080 0.00909 0.00292 0.01813 1.91713 A24 1.85657 0.00075 0.00490 0.00783 0.00952 1.86609 A25 1.93434 0.00205 0.00758 0.00222 -0.00237 1.93197 A26 1.89690 -0.00042 -0.02076 0.01246 -0.00228 1.89462 A27 1.92277 -0.00005 0.01316 -0.00934 0.00513 1.92790 A28 1.90250 -0.00024 -0.00433 0.00672 0.00569 1.90819 A29 1.93911 -0.00227 0.00303 -0.01592 -0.00908 1.93003 A30 1.86638 0.00091 0.00034 0.00478 0.00326 1.86965 D1 -0.46597 0.00020 0.13361 0.03509 0.17054 -0.29542 D2 2.59468 0.00194 0.17764 0.04667 0.22642 2.82110 D3 1.62886 -0.00062 0.14133 0.03799 0.17891 1.80777 D4 -1.59367 0.00111 0.18536 0.04957 0.23478 -1.35888 D5 -2.61436 0.00070 0.12690 0.04021 0.16863 -2.44573 D6 0.44629 0.00243 0.17092 0.05180 0.22451 0.67080 D7 0.90948 -0.00089 -0.12974 -0.01088 -0.14193 0.76755 D8 2.99981 -0.00021 -0.14360 0.00660 -0.13781 2.86199 D9 -1.24380 0.00062 -0.14775 0.01436 -0.13231 -1.37611 D10 -1.17381 -0.00120 -0.13705 -0.01339 -0.15032 -1.32414 D11 0.91652 -0.00051 -0.15091 0.00410 -0.14621 0.77031 D12 2.95609 0.00031 -0.15507 0.01185 -0.14070 2.81539 D13 3.05561 -0.00046 -0.12343 -0.01405 -0.13900 2.91661 D14 -1.13725 0.00023 -0.13729 0.00344 -0.13488 -1.27213 D15 0.90233 0.00105 -0.14144 0.01119 -0.12938 0.77295 D16 -0.00783 0.00157 0.08261 -0.01379 0.07094 0.06311 D17 -3.09571 0.00000 0.03651 -0.03581 0.00293 -3.09278 D18 -3.06453 -0.00026 0.03625 -0.02563 0.01241 -3.05212 D19 0.13077 -0.00183 -0.00985 -0.04765 -0.05560 0.07517 D20 0.01645 -0.00078 -0.30605 -0.02802 -0.33123 -0.31478 D21 -2.12520 -0.00066 -0.32012 -0.01567 -0.33246 -2.45767 D22 2.14343 -0.00048 -0.33470 -0.01877 -0.35504 1.78839 D23 3.10720 0.00074 -0.26248 -0.00717 -0.26685 2.84035 D24 0.96555 0.00087 -0.27655 0.00518 -0.26809 0.69746 D25 -1.04900 0.00104 -0.29114 0.00208 -0.29067 -1.33967 D26 0.45571 -0.00053 0.28963 0.04569 0.33211 0.78782 D27 -1.69801 0.00057 0.28900 0.06122 0.35105 -1.34696 D28 2.56540 -0.00037 0.28322 0.04999 0.33086 2.89626 D29 2.58753 -0.00006 0.31351 0.03698 0.34686 2.93439 D30 0.43381 0.00104 0.31288 0.05252 0.36579 0.79961 D31 -1.58596 0.00010 0.30710 0.04128 0.34561 -1.24035 D32 -1.66299 -0.00023 0.32371 0.03596 0.36032 -1.30268 D33 2.46647 0.00087 0.32308 0.05150 0.37926 2.84573 D34 0.44670 -0.00007 0.31730 0.04026 0.35907 0.80577 D35 -0.91856 -0.00002 -0.08964 -0.02982 -0.11331 -1.03187 D36 -3.00553 -0.00061 -0.06594 -0.05078 -0.11265 -3.11818 D37 1.22529 -0.00023 -0.06549 -0.05138 -0.11474 1.11055 D38 1.23530 -0.00016 -0.08285 -0.04773 -0.12935 1.10595 D39 -0.85167 -0.00075 -0.05916 -0.06870 -0.12868 -0.98036 D40 -2.90403 -0.00038 -0.05870 -0.06930 -0.13078 -3.03481 D41 -3.02222 -0.00070 -0.07128 -0.03804 -0.10475 -3.12697 D42 1.17399 -0.00129 -0.04759 -0.05901 -0.10408 1.06991 D43 -0.87837 -0.00092 -0.04713 -0.05960 -0.10618 -0.98455 Item Value Threshold Converged? Maximum Force 0.011080 0.000450 NO RMS Force 0.001956 0.000300 NO Maximum Displacement 0.493883 0.001800 NO RMS Displacement 0.170127 0.001200 NO Predicted change in Energy=-1.715150D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.361215 0.452712 1.240942 2 6 0 0.593469 -0.490360 0.405669 3 6 0 -0.738273 -0.544134 0.415581 4 6 0 -1.591738 0.379082 1.199139 5 6 0 -0.822969 1.080414 2.295144 6 6 0 0.513539 1.597106 1.778783 7 1 0 1.789016 -0.123808 2.106693 8 1 0 2.226545 0.858978 0.658051 9 1 0 1.185569 -1.140902 -0.254345 10 1 0 -1.282690 -1.290548 -0.185671 11 1 0 -2.457105 -0.174735 1.638210 12 1 0 -2.014230 1.148543 0.490720 13 1 0 -0.659053 0.387665 3.162057 14 1 0 -1.441830 1.936621 2.673753 15 1 0 1.070987 2.090236 2.619050 16 1 0 0.356646 2.371320 0.989224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475296 0.000000 3 C 2.466328 1.332864 0.000000 4 C 2.954167 2.482068 1.481450 0.000000 5 C 2.505197 2.836149 2.485776 1.511323 0.000000 6 C 1.522323 2.499869 2.830241 2.500353 1.523106 7 H 1.124684 2.111202 3.069808 3.536390 2.882382 8 H 1.119647 2.133389 3.289021 3.886176 3.468233 9 H 2.192336 1.099729 2.122758 3.483734 3.932984 10 H 3.473386 2.123666 1.102283 2.191090 3.462260 11 H 3.889869 3.305266 2.141415 1.117298 2.162721 12 H 3.527130 3.081125 2.121053 1.128019 2.163259 13 H 2.788619 3.152367 2.901319 2.173251 1.121743 14 H 3.480229 3.895752 3.427605 2.150089 1.122241 15 H 2.159838 3.433155 3.881830 3.469049 2.170651 16 H 2.180271 2.930160 3.166668 2.794508 2.182511 6 7 8 9 10 6 C 0.000000 7 H 2.167005 0.000000 8 H 2.176066 1.804402 0.000000 9 H 3.475906 2.640669 2.432205 0.000000 10 H 3.927348 4.006444 4.200840 2.473744 0.000000 11 H 3.461778 4.272191 4.895493 4.217145 2.439433 12 H 2.872270 4.323762 4.253942 4.004421 2.634733 13 H 2.179717 2.714486 3.849527 4.172643 3.796394 14 H 2.177087 3.873666 4.322192 4.994810 4.314655 15 H 1.122486 2.383288 2.587823 4.325481 4.983569 16 H 1.116883 3.086435 2.427628 3.816972 4.180559 11 12 13 14 15 11 H 0.000000 12 H 1.806636 0.000000 13 H 2.423096 3.090547 0.000000 14 H 2.561436 2.390469 1.802899 0.000000 15 H 4.305761 3.864601 2.487296 2.518103 0.000000 16 H 3.849775 2.713806 3.112512 2.502222 1.801562 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.472711 0.027313 0.113064 2 6 0 0.743433 -1.253011 0.039432 3 6 0 -0.585705 -1.323609 -0.030833 4 6 0 -1.467641 -0.136661 -0.120494 5 6 0 -0.767186 1.132360 0.307345 6 6 0 0.624433 1.220089 -0.305478 7 1 0 1.807641 0.172034 1.176921 8 1 0 2.396611 -0.024821 -0.517254 9 1 0 1.364473 -2.160408 0.020872 10 1 0 -1.104832 -2.295962 -0.038846 11 1 0 -2.384960 -0.290165 0.498632 12 1 0 -1.803417 -0.032497 -1.192329 13 1 0 -0.699258 1.182928 1.425887 14 1 0 -1.384609 2.009581 -0.022348 15 1 0 1.128072 2.158516 0.049030 16 1 0 0.560014 1.281904 -1.418787 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7993158 4.6097143 2.5936607 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3241698261 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\New folder\jhCyclohexene_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999218 -0.010008 -0.002728 0.038158 Ang= -4.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = -0.154601009970E-01 A.U. after 12 cycles NFock= 11 Conv=0.21D-08 -V/T= 0.9993 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 0.001707102 0.004911552 0.004730736 2 6 0.000121460 0.000742112 -0.004919071 3 6 -0.006850746 -0.004417575 -0.002302381 4 6 0.000538747 0.000717577 -0.002990004 5 6 0.003299331 0.007140208 -0.000251799 6 6 0.000209360 -0.006847680 0.006405556 7 1 0.000928575 0.000087987 0.000834965 8 1 0.000932876 0.001806177 -0.000680552 9 1 0.000984203 -0.002487110 0.001346815 10 1 0.000114051 0.000881943 -0.000938176 11 1 -0.002223795 -0.001758949 0.001343689 12 1 -0.000025595 -0.001111853 0.000769752 13 1 0.001253273 -0.000221768 -0.001740840 14 1 0.001537840 0.000622237 0.000572134 15 1 -0.000864298 0.000414662 -0.000316512 16 1 -0.001662383 -0.000479521 -0.001864311 ------------------------------------------------------------------- Cartesian Forces: Max 0.007140208 RMS 0.002697474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007606608 RMS 0.001645693 Search for a local minimum. Step number 19 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 18 19 DE= -1.56D-03 DEPred=-1.72D-03 R= 9.08D-01 TightC=F SS= 1.41D+00 RLast= 1.50D+00 DXNew= 3.3941D+00 4.5014D+00 Trust test= 9.08D-01 RLast= 1.50D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 0 -1 1 0 0 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00105 0.00179 0.00867 0.01415 0.01552 Eigenvalues --- 0.02859 0.03232 0.04066 0.04268 0.04742 Eigenvalues --- 0.04834 0.05298 0.05771 0.07306 0.07960 Eigenvalues --- 0.08760 0.09087 0.09325 0.09759 0.11657 Eigenvalues --- 0.12214 0.15859 0.16076 0.18025 0.18990 Eigenvalues --- 0.21523 0.26913 0.30908 0.31329 0.33033 Eigenvalues --- 0.35597 0.36913 0.37033 0.37156 0.37234 Eigenvalues --- 0.37261 0.37380 0.37524 0.38642 0.44716 Eigenvalues --- 0.55553 0.62581 RFO step: Lambda=-1.45256909D-03 EMin= 1.04565062D-03 Quartic linear search produced a step of -0.02722. Iteration 1 RMS(Cart)= 0.04137701 RMS(Int)= 0.00111957 Iteration 2 RMS(Cart)= 0.00139628 RMS(Int)= 0.00032400 Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.00032400 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78791 0.00761 -0.00019 0.01223 0.01225 2.80016 R2 2.87677 -0.00308 -0.00010 -0.01390 -0.01427 2.86251 R3 2.12534 0.00095 -0.00018 0.00773 0.00755 2.13289 R4 2.11583 0.00173 -0.00022 0.01331 0.01309 2.12892 R5 2.51875 0.00599 0.00004 0.00478 0.00531 2.52406 R6 2.07819 0.00119 -0.00018 0.00803 0.00785 2.08604 R7 2.79954 0.00158 0.00012 0.00766 0.00810 2.80763 R8 2.08301 -0.00014 -0.00010 0.00230 0.00220 2.08522 R9 2.85599 0.00507 0.00014 0.01980 0.01978 2.87577 R10 2.11139 0.00312 -0.00004 0.01273 0.01269 2.12408 R11 2.13165 -0.00123 -0.00013 0.00125 0.00112 2.13277 R12 2.87825 -0.00583 -0.00008 -0.00308 -0.00368 2.87457 R13 2.11979 -0.00103 0.00003 0.00068 0.00071 2.12050 R14 2.12073 -0.00018 0.00002 0.00025 0.00026 2.12099 R15 2.12119 -0.00048 -0.00004 0.00047 0.00044 2.12163 R16 2.11060 0.00122 -0.00006 0.01182 0.01175 2.12236 A1 1.97230 -0.00057 -0.00070 0.00747 0.00623 1.97853 A2 1.88188 0.00074 0.00012 0.01202 0.01205 1.89393 A3 1.91707 0.00069 0.00019 -0.00493 -0.00447 1.91260 A4 1.90201 -0.00049 0.00010 0.00265 0.00291 1.90491 A5 1.91932 -0.00033 0.00024 -0.02040 -0.02019 1.89913 A6 1.86792 0.00001 0.00009 0.00384 0.00388 1.87179 A7 2.14307 0.00043 -0.00049 0.01596 0.01489 2.15795 A8 2.02389 -0.00046 0.00030 -0.01427 -0.01493 2.00896 A9 2.11595 0.00005 0.00012 0.00004 -0.00084 2.11511 A10 2.15845 -0.00335 0.00028 -0.01074 -0.01027 2.14818 A11 2.11384 0.00159 -0.00014 0.00247 0.00192 2.11576 A12 2.01081 0.00176 -0.00016 0.00778 0.00721 2.01803 A13 1.96028 0.00081 0.00105 0.01572 0.01648 1.97675 A14 1.92320 -0.00024 -0.00080 -0.00447 -0.00509 1.91811 A15 1.88462 -0.00038 0.00010 0.00559 0.00582 1.89044 A16 1.91666 0.00013 -0.00013 -0.01261 -0.01265 1.90402 A17 1.90648 -0.00039 -0.00008 -0.00942 -0.00952 1.89696 A18 1.87007 0.00002 -0.00020 0.00497 0.00465 1.87472 A19 1.93684 0.00194 0.00122 0.02040 0.02035 1.95719 A20 1.92645 -0.00049 -0.00025 -0.02138 -0.02118 1.90526 A21 1.89462 0.00047 -0.00017 0.00757 0.00783 1.90245 A22 1.92120 -0.00157 -0.00012 -0.01509 -0.01477 1.90643 A23 1.91713 -0.00112 -0.00049 -0.00887 -0.00916 1.90797 A24 1.86609 0.00074 -0.00026 0.01743 0.01699 1.88308 A25 1.93197 0.00224 0.00006 0.03988 0.03887 1.97084 A26 1.89462 -0.00021 0.00006 0.00056 0.00055 1.89518 A27 1.92790 -0.00059 -0.00014 -0.02285 -0.02238 1.90552 A28 1.90819 -0.00055 -0.00015 0.00173 0.00160 1.90979 A29 1.93003 -0.00172 0.00025 -0.03238 -0.03172 1.89830 A30 1.86965 0.00080 -0.00009 0.01286 0.01259 1.88224 D1 -0.29542 0.00021 -0.00464 0.03039 0.02558 -0.26985 D2 2.82110 0.00136 -0.00616 0.10843 0.10196 2.92306 D3 1.80777 -0.00026 -0.00487 0.04655 0.04162 1.84939 D4 -1.35888 0.00089 -0.00639 0.12459 0.11800 -1.24088 D5 -2.44573 0.00054 -0.00459 0.05522 0.05061 -2.39512 D6 0.67080 0.00169 -0.00611 0.13326 0.12699 0.79779 D7 0.76755 -0.00053 0.00386 -0.07520 -0.07178 0.69576 D8 2.86199 0.00002 0.00375 -0.04858 -0.04495 2.81704 D9 -1.37611 0.00052 0.00360 -0.04569 -0.04209 -1.41820 D10 -1.32414 -0.00076 0.00409 -0.09695 -0.09317 -1.41730 D11 0.77031 -0.00021 0.00398 -0.07033 -0.06634 0.70397 D12 2.81539 0.00029 0.00383 -0.06744 -0.06348 2.75191 D13 2.91661 -0.00029 0.00378 -0.09147 -0.08806 2.82855 D14 -1.27213 0.00025 0.00367 -0.06485 -0.06123 -1.33336 D15 0.77295 0.00076 0.00352 -0.06196 -0.05837 0.71458 D16 0.06311 0.00083 -0.00193 0.01189 0.00997 0.07309 D17 -3.09278 0.00048 -0.00008 -0.03120 -0.03110 -3.12389 D18 -3.05212 -0.00038 -0.00034 -0.06999 -0.07070 -3.12283 D19 0.07517 -0.00073 0.00151 -0.11308 -0.11178 -0.03661 D20 -0.31478 0.00066 0.00902 0.00201 0.01107 -0.30371 D21 -2.45767 0.00009 0.00905 0.01046 0.01957 -2.43809 D22 1.78839 0.00042 0.00967 0.00374 0.01346 1.80185 D23 2.84035 0.00099 0.00726 0.04282 0.05005 2.89040 D24 0.69746 0.00042 0.00730 0.05127 0.05856 0.75602 D25 -1.33967 0.00075 0.00791 0.04455 0.05245 -1.28722 D26 0.78782 -0.00075 -0.00904 -0.05591 -0.06507 0.72275 D27 -1.34696 0.00025 -0.00956 -0.03594 -0.04540 -1.39237 D28 2.89626 -0.00064 -0.00901 -0.04935 -0.05839 2.83787 D29 2.93439 -0.00040 -0.00944 -0.05982 -0.06943 2.86496 D30 0.79961 0.00060 -0.00996 -0.03985 -0.04976 0.74984 D31 -1.24035 -0.00029 -0.00941 -0.05326 -0.06275 -1.30311 D32 -1.30268 -0.00053 -0.00981 -0.06661 -0.07644 -1.37912 D33 2.84573 0.00047 -0.01032 -0.04663 -0.05677 2.78895 D34 0.80577 -0.00042 -0.00978 -0.06005 -0.06976 0.73601 D35 -1.03187 0.00046 0.00308 0.09040 0.09380 -0.93807 D36 -3.11818 -0.00031 0.00307 0.06401 0.06711 -3.05107 D37 1.11055 0.00007 0.00312 0.06646 0.06944 1.17998 D38 1.10595 0.00007 0.00352 0.06675 0.07041 1.17637 D39 -0.98036 -0.00070 0.00350 0.04036 0.04372 -0.93663 D40 -3.03481 -0.00032 0.00356 0.04281 0.04605 -2.98876 D41 -3.12697 -0.00063 0.00285 0.07370 0.07696 -3.05002 D42 1.06991 -0.00140 0.00283 0.04731 0.05026 1.12017 D43 -0.98455 -0.00102 0.00289 0.04976 0.05259 -0.93196 Item Value Threshold Converged? Maximum Force 0.007607 0.000450 NO RMS Force 0.001646 0.000300 NO Maximum Displacement 0.118559 0.001800 NO RMS Displacement 0.041160 0.001200 NO Predicted change in Energy=-8.595889D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.368004 0.459049 1.228607 2 6 0 0.588591 -0.486166 0.395089 3 6 0 -0.745079 -0.558098 0.408307 4 6 0 -1.599331 0.366944 1.196948 5 6 0 -0.837382 1.106319 2.287182 6 6 0 0.529283 1.576842 1.813094 7 1 0 1.851754 -0.118882 2.068781 8 1 0 2.196720 0.910354 0.613204 9 1 0 1.192384 -1.179015 -0.216426 10 1 0 -1.284714 -1.289367 -0.217503 11 1 0 -2.449531 -0.201386 1.663390 12 1 0 -2.046988 1.125116 0.490870 13 1 0 -0.708357 0.427643 3.171433 14 1 0 -1.441085 1.992780 2.618042 15 1 0 1.087816 2.030099 2.675121 16 1 0 0.387014 2.375957 1.036862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481779 0.000000 3 C 2.484471 1.335673 0.000000 4 C 2.968933 2.481487 1.485734 0.000000 5 C 2.530467 2.854719 2.511767 1.521792 0.000000 6 C 1.514773 2.504048 2.855765 2.524775 1.521159 7 H 1.128677 2.128784 3.113459 3.592508 2.963152 8 H 1.126573 2.141010 3.294315 3.878925 3.470790 9 H 2.191396 1.103882 2.128283 3.490171 3.951044 10 H 3.490717 2.128303 1.103449 2.200687 3.494690 11 H 3.898562 3.304523 2.146541 1.124014 2.167541 12 H 3.556693 3.090579 2.129552 1.128613 2.165695 13 H 2.843736 3.197688 2.933923 2.167051 1.122118 14 H 3.489103 3.899523 3.445915 2.165154 1.122381 15 H 2.153858 3.432107 3.898296 3.488817 2.170313 16 H 2.161861 2.940111 3.207085 2.829722 2.162042 6 7 8 9 10 6 C 0.000000 7 H 2.165591 0.000000 8 H 2.159696 1.815774 0.000000 9 H 3.486173 2.604001 2.462202 0.000000 10 H 3.953361 4.053956 4.201099 2.479555 0.000000 11 H 3.472440 4.321135 4.891473 4.213432 2.465413 12 H 2.930786 4.386060 4.250899 4.037674 2.629178 13 H 2.167371 2.840546 3.900900 4.203779 3.842551 14 H 2.168709 3.950139 4.292394 5.002964 4.340191 15 H 1.122716 2.359951 2.595188 4.320925 5.001503 16 H 1.123103 3.071570 2.366963 3.854501 4.219325 11 12 13 14 15 11 H 0.000000 12 H 1.815614 0.000000 13 H 2.387794 3.076332 0.000000 14 H 2.596669 2.375883 1.814603 0.000000 15 H 4.303017 3.926442 2.457729 2.529821 0.000000 16 H 3.883455 2.790534 3.090657 2.447223 1.815112 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.481213 -0.054351 0.098715 2 6 0 0.671871 -1.293750 0.031462 3 6 0 -0.662647 -1.303997 -0.023137 4 6 0 -1.480124 -0.066648 -0.113166 5 6 0 -0.715336 1.188832 0.280177 6 6 0 0.702987 1.191937 -0.269617 7 1 0 1.881396 0.055862 1.148294 8 1 0 2.368669 -0.145074 -0.589297 9 1 0 1.249209 -2.233354 0.080282 10 1 0 -1.226551 -2.251919 -0.055604 11 1 0 -2.390972 -0.161619 0.538558 12 1 0 -1.836938 0.045980 -1.177950 13 1 0 -0.678080 1.262007 1.399287 14 1 0 -1.265252 2.087806 -0.106061 15 1 0 1.254074 2.087346 0.124131 16 1 0 0.656653 1.280833 -1.388237 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7589392 4.5790231 2.5560932 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 144.9728489070 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\New folder\jhCyclohexene_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999632 0.000544 -0.000035 0.027108 Ang= 3.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = -0.156848982603E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-08 -V/T= 0.9993 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 0.001301323 -0.000120601 0.000956036 2 6 0.001910169 -0.003369292 0.001720694 3 6 -0.002527124 0.003948025 -0.000674235 4 6 0.001861794 0.002540127 0.000457637 5 6 0.003965402 -0.002655857 -0.003859382 6 6 -0.005201797 0.000340937 0.000656201 7 1 -0.000666106 0.000589395 -0.002348276 8 1 -0.001114979 -0.001498104 0.001211869 9 1 -0.001007181 0.001223884 0.000233280 10 1 0.000525164 0.000847473 0.001559401 11 1 0.000952492 0.000491500 -0.000925349 12 1 0.000295038 -0.002422836 0.000915598 13 1 0.000059614 0.000735060 -0.000440018 14 1 0.000968987 -0.001104861 0.000409640 15 1 -0.001478027 0.000798697 -0.000754913 16 1 0.000155230 -0.000343547 0.000881819 ------------------------------------------------------------------- Cartesian Forces: Max 0.005201797 RMS 0.001778632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005601445 RMS 0.001126280 Search for a local minimum. Step number 20 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 19 20 DE= -2.25D-04 DEPred=-8.60D-04 R= 2.62D-01 Trust test= 2.62D-01 RLast= 4.42D-01 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 0 -1 1 0 0 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00112 0.00333 0.00831 0.01346 0.01672 Eigenvalues --- 0.02826 0.03133 0.04077 0.04252 0.04850 Eigenvalues --- 0.05037 0.05341 0.05755 0.07521 0.08257 Eigenvalues --- 0.08876 0.09293 0.09627 0.09849 0.11767 Eigenvalues --- 0.12356 0.15859 0.16068 0.18377 0.19434 Eigenvalues --- 0.21538 0.28802 0.30704 0.31702 0.33463 Eigenvalues --- 0.35537 0.36469 0.36924 0.37144 0.37234 Eigenvalues --- 0.37260 0.37392 0.37486 0.38549 0.44189 Eigenvalues --- 0.49789 0.62847 RFO step: Lambda=-4.37047865D-04 EMin= 1.11886675D-03 Quartic linear search produced a step of -0.41044. Iteration 1 RMS(Cart)= 0.03264537 RMS(Int)= 0.00063073 Iteration 2 RMS(Cart)= 0.00079446 RMS(Int)= 0.00009441 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00009441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80016 -0.00114 -0.00503 0.00496 -0.00005 2.80010 R2 2.86251 0.00098 0.00586 0.00161 0.00748 2.86999 R3 2.13289 -0.00234 -0.00310 -0.00323 -0.00632 2.12657 R4 2.12892 -0.00208 -0.00537 -0.00140 -0.00677 2.12214 R5 2.52406 -0.00054 -0.00218 0.00435 0.00218 2.52623 R6 2.08604 -0.00145 -0.00322 -0.00164 -0.00486 2.08118 R7 2.80763 -0.00412 -0.00332 0.00001 -0.00332 2.80431 R8 2.08522 -0.00170 -0.00090 -0.00390 -0.00481 2.08041 R9 2.87577 -0.00372 -0.00812 0.00130 -0.00682 2.86895 R10 2.12408 -0.00135 -0.00521 0.00199 -0.00321 2.12086 R11 2.13277 -0.00232 -0.00046 -0.00494 -0.00540 2.12737 R12 2.87457 -0.00560 0.00151 -0.01205 -0.01056 2.86401 R13 2.12050 -0.00078 -0.00029 -0.00122 -0.00151 2.11898 R14 2.12099 -0.00127 -0.00011 -0.00226 -0.00236 2.11863 R15 2.12163 -0.00099 -0.00018 -0.00235 -0.00253 2.11910 R16 2.12236 -0.00087 -0.00482 0.00184 -0.00299 2.11937 A1 1.97853 -0.00044 -0.00256 -0.00352 -0.00615 1.97237 A2 1.89393 -0.00039 -0.00495 -0.00108 -0.00603 1.88790 A3 1.91260 -0.00014 0.00183 -0.00127 0.00069 1.91329 A4 1.90491 0.00073 -0.00119 0.00510 0.00395 1.90886 A5 1.89913 0.00067 0.00829 0.00238 0.01069 1.90982 A6 1.87179 -0.00043 -0.00159 -0.00151 -0.00315 1.86865 A7 2.15795 -0.00121 -0.00611 0.00218 -0.00403 2.15392 A8 2.00896 0.00086 0.00613 -0.00205 0.00424 2.01320 A9 2.11511 0.00037 0.00034 0.00042 0.00093 2.11604 A10 2.14818 0.00070 0.00422 -0.00382 0.00006 2.14823 A11 2.11576 0.00007 -0.00079 0.00179 0.00096 2.11672 A12 2.01803 -0.00073 -0.00296 0.00314 0.00014 2.01817 A13 1.97675 -0.00002 -0.00676 -0.00523 -0.01216 1.96459 A14 1.91811 -0.00066 0.00209 -0.00512 -0.00298 1.91513 A15 1.89044 -0.00012 -0.00239 0.00445 0.00212 1.89257 A16 1.90402 0.00048 0.00519 -0.00023 0.00500 1.90901 A17 1.89696 0.00065 0.00391 0.00839 0.01233 1.90929 A18 1.87472 -0.00035 -0.00191 -0.00193 -0.00388 1.87084 A19 1.95719 0.00111 -0.00835 -0.00610 -0.01476 1.94242 A20 1.90526 0.00032 0.00869 -0.00281 0.00595 1.91122 A21 1.90245 -0.00044 -0.00321 0.01000 0.00685 1.90930 A22 1.90643 -0.00020 0.00606 -0.00415 0.00196 1.90839 A23 1.90797 -0.00074 0.00376 0.00162 0.00560 1.91357 A24 1.88308 -0.00009 -0.00698 0.00176 -0.00530 1.87778 A25 1.97084 -0.00075 -0.01596 -0.00436 -0.02047 1.95038 A26 1.89518 0.00078 -0.00023 0.01293 0.01290 1.90807 A27 1.90552 0.00066 0.00919 -0.00464 0.00448 1.91000 A28 1.90979 -0.00048 -0.00066 0.00440 0.00410 1.91389 A29 1.89830 0.00029 0.01302 -0.00760 0.00530 1.90361 A30 1.88224 -0.00049 -0.00517 -0.00060 -0.00583 1.87641 D1 -0.26985 0.00034 -0.01050 0.03731 0.02677 -0.24308 D2 2.92306 -0.00012 -0.04185 0.02522 -0.01655 2.90651 D3 1.84939 0.00070 -0.01708 0.04071 0.02354 1.87293 D4 -1.24088 0.00024 -0.04843 0.02862 -0.01979 -1.26067 D5 -2.39512 -0.00012 -0.02077 0.03759 0.01675 -2.37838 D6 0.79779 -0.00058 -0.05212 0.02550 -0.02658 0.77121 D7 0.69576 0.00027 0.02946 -0.00036 0.02903 0.72480 D8 2.81704 -0.00028 0.01845 0.01145 0.02974 2.84678 D9 -1.41820 -0.00006 0.01728 0.01545 0.03266 -1.38554 D10 -1.41730 0.00054 0.03824 -0.00027 0.03800 -1.37930 D11 0.70397 -0.00001 0.02723 0.01154 0.03871 0.74268 D12 2.75191 0.00021 0.02605 0.01554 0.04163 2.79354 D13 2.82855 0.00028 0.03614 -0.00264 0.03349 2.86203 D14 -1.33336 -0.00027 0.02513 0.00917 0.03419 -1.29917 D15 0.71458 -0.00006 0.02396 0.01317 0.03711 0.75169 D16 0.07309 -0.00060 -0.00409 -0.04060 -0.04464 0.02845 D17 -3.12389 0.00028 0.01277 -0.01524 -0.00244 -3.12632 D18 -3.12283 -0.00010 0.02902 -0.02786 0.00123 -3.12159 D19 -0.03661 0.00078 0.04588 -0.00251 0.04343 0.00682 D20 -0.30371 0.00063 -0.00454 0.00685 0.00243 -0.30128 D21 -2.43809 0.00051 -0.00803 0.01459 0.00657 -2.43152 D22 1.80185 0.00136 -0.00553 0.01719 0.01166 1.81351 D23 2.89040 -0.00022 -0.02054 -0.01717 -0.03760 2.85280 D24 0.75602 -0.00035 -0.02403 -0.00943 -0.03346 0.72256 D25 -1.28722 0.00050 -0.02153 -0.00683 -0.02837 -1.31559 D26 0.72275 0.00097 0.02671 0.02926 0.05592 0.77866 D27 -1.39237 0.00028 0.01864 0.04041 0.05902 -1.33335 D28 2.83787 0.00046 0.02397 0.03418 0.05802 2.89589 D29 2.86496 0.00046 0.02850 0.01891 0.04740 2.91236 D30 0.74984 -0.00023 0.02043 0.03006 0.05051 0.80035 D31 -1.30311 -0.00005 0.02576 0.02382 0.04950 -1.25360 D32 -1.37912 0.00068 0.03137 0.02116 0.05257 -1.32655 D33 2.78895 -0.00001 0.02330 0.03231 0.05567 2.84463 D34 0.73601 0.00016 0.02863 0.02608 0.05467 0.79068 D35 -0.93807 -0.00102 -0.03850 -0.03225 -0.07084 -1.00891 D36 -3.05107 -0.00117 -0.02754 -0.04892 -0.07646 -3.12754 D37 1.17998 -0.00047 -0.02850 -0.04632 -0.07485 1.10514 D38 1.17637 -0.00003 -0.02890 -0.04263 -0.07162 1.10475 D39 -0.93663 -0.00018 -0.01795 -0.05930 -0.07724 -1.01387 D40 -2.98876 0.00052 -0.01890 -0.05670 -0.07562 -3.06438 D41 -3.05002 -0.00068 -0.03159 -0.04198 -0.07362 -3.12364 D42 1.12017 -0.00083 -0.02063 -0.05865 -0.07925 1.04092 D43 -0.93196 -0.00013 -0.02159 -0.05606 -0.07763 -1.00959 Item Value Threshold Converged? Maximum Force 0.005601 0.000450 NO RMS Force 0.001126 0.000300 NO Maximum Displacement 0.119043 0.001800 NO RMS Displacement 0.032882 0.001200 NO Predicted change in Energy=-4.151062D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.366315 0.459256 1.238284 2 6 0 0.589834 -0.497377 0.415170 3 6 0 -0.746167 -0.542766 0.403122 4 6 0 -1.595391 0.386473 1.188944 5 6 0 -0.824865 1.086353 2.294086 6 6 0 0.516729 1.587012 1.797680 7 1 0 1.837070 -0.109868 2.087316 8 1 0 2.203419 0.890457 0.626377 9 1 0 1.190399 -1.190384 -0.194705 10 1 0 -1.287588 -1.278191 -0.211700 11 1 0 -2.458920 -0.174802 1.634899 12 1 0 -2.024845 1.155454 0.487829 13 1 0 -0.663863 0.375577 3.146278 14 1 0 -1.428898 1.947949 2.681037 15 1 0 1.067781 2.085208 2.637698 16 1 0 0.348089 2.357838 1.000685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481751 0.000000 3 C 2.482765 1.336826 0.000000 4 C 2.963010 2.480952 1.483975 0.000000 5 C 2.511820 2.835471 2.497191 1.518183 0.000000 6 C 1.518733 2.502270 2.841769 2.504576 1.515571 7 H 1.125330 2.121752 3.114004 3.582626 2.925679 8 H 1.122991 2.138773 3.286948 3.873169 3.462677 9 H 2.192194 1.101311 2.127697 3.487347 3.929237 10 H 3.487747 2.127757 1.100906 2.197192 3.476225 11 H 3.897659 3.299499 2.141540 1.122313 2.166834 12 H 3.542293 3.094136 2.127474 1.125755 2.169629 13 H 2.787304 3.129338 2.893964 2.167721 1.121318 14 H 3.480079 3.897313 3.443643 2.166164 1.121130 15 H 2.165919 3.440612 3.897433 3.475208 2.167462 16 H 2.167453 2.924641 3.157211 2.774678 2.159949 6 7 8 9 10 6 C 0.000000 7 H 2.169467 0.000000 8 H 2.168424 1.808094 0.000000 9 H 3.483870 2.606400 2.455664 0.000000 10 H 3.937328 4.051412 4.194346 2.479601 0.000000 11 H 3.461932 4.320234 4.887668 4.206707 2.449370 12 H 2.891635 4.367354 4.238826 4.038144 2.637331 13 H 2.163351 2.758935 3.851793 4.129490 3.794732 14 H 2.167039 3.905593 4.305072 4.997973 4.335420 15 H 1.121378 2.390206 2.600484 4.332095 4.997928 16 H 1.121523 3.080163 2.394904 3.837750 4.167256 11 12 13 14 15 11 H 0.000000 12 H 1.809356 0.000000 13 H 2.410272 3.086718 0.000000 14 H 2.580972 2.406940 1.809441 0.000000 15 H 4.307072 3.879525 2.485977 2.500824 0.000000 16 H 3.833509 2.709164 3.091435 2.479773 1.808893 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.479449 -0.047967 0.096877 2 6 0 0.672853 -1.289944 0.047072 3 6 0 -0.661364 -1.298322 -0.035985 4 6 0 -1.475402 -0.060566 -0.122504 5 6 0 -0.704552 1.174825 0.307006 6 6 0 0.688451 1.189485 -0.289887 7 1 0 1.873187 0.072965 1.144118 8 1 0 2.369605 -0.148970 -0.580271 9 1 0 1.248283 -2.227931 0.091175 10 1 0 -1.226874 -2.242658 -0.056486 11 1 0 -2.394081 -0.166081 0.513485 12 1 0 -1.820138 0.065154 -1.186777 13 1 0 -0.629604 1.199265 1.425550 14 1 0 -1.262284 2.092422 -0.015306 15 1 0 1.237494 2.104008 0.056073 16 1 0 0.607797 1.246757 -1.407039 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7831934 4.5981907 2.5809173 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2010847474 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\New folder\jhCyclohexene_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000951 -0.002003 -0.000602 Ang= -0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = -0.161408666752E-01 A.U. after 11 cycles NFock= 10 Conv=0.32D-08 -V/T= 0.9993 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 -0.000024749 0.000745328 0.002045895 2 6 -0.001011639 0.000269183 -0.001203868 3 6 0.000280859 0.000557409 0.000893897 4 6 0.000231179 0.000552676 0.000037154 5 6 0.000793983 -0.000463877 -0.001383127 6 6 -0.000114111 -0.000975572 -0.000468652 7 1 0.000166932 0.000256781 -0.000084002 8 1 -0.000221287 0.000178953 0.000106766 9 1 -0.000058475 -0.000405738 0.000285723 10 1 -0.000127397 0.000236156 -0.000253010 11 1 -0.000073348 -0.000046617 0.000044553 12 1 0.000060035 -0.000604594 0.000361305 13 1 -0.000047924 -0.000031573 -0.000040037 14 1 0.000223193 -0.000251170 0.000108353 15 1 -0.000268075 -0.000045182 -0.000327094 16 1 0.000190824 0.000027839 -0.000123854 ------------------------------------------------------------------- Cartesian Forces: Max 0.002045895 RMS 0.000544481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001565984 RMS 0.000322207 Search for a local minimum. Step number 21 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 19 20 21 DE= -4.56D-04 DEPred=-4.15D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.17D-01 DXNew= 5.0454D+00 9.5166D-01 Trust test= 1.10D+00 RLast= 3.17D-01 DXMaxT set to 3.00D+00 ITU= 1 0 1 1 1 0 -1 1 0 0 1 1 1 1 1 1 1 1 1 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00121 0.00311 0.00734 0.01326 0.01700 Eigenvalues --- 0.02823 0.03176 0.04201 0.04294 0.04862 Eigenvalues --- 0.05010 0.05315 0.05756 0.07388 0.08115 Eigenvalues --- 0.08813 0.09177 0.09695 0.09748 0.11685 Eigenvalues --- 0.12265 0.15865 0.16086 0.17918 0.19350 Eigenvalues --- 0.21570 0.29591 0.30724 0.32457 0.33289 Eigenvalues --- 0.35022 0.36319 0.36930 0.37138 0.37234 Eigenvalues --- 0.37260 0.37410 0.37562 0.38696 0.43202 Eigenvalues --- 0.47160 0.62632 RFO step: Lambda=-7.32034473D-05 EMin= 1.20579550D-03 Quartic linear search produced a step of 0.09193. Iteration 1 RMS(Cart)= 0.01330346 RMS(Int)= 0.00009964 Iteration 2 RMS(Cart)= 0.00011730 RMS(Int)= 0.00004162 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80010 0.00086 0.00000 0.00322 0.00323 2.80333 R2 2.86999 -0.00157 0.00069 -0.00380 -0.00312 2.86687 R3 2.12657 -0.00012 -0.00058 -0.00079 -0.00137 2.12519 R4 2.12214 -0.00015 -0.00062 -0.00072 -0.00134 2.12080 R5 2.52623 -0.00051 0.00020 -0.00105 -0.00083 2.52541 R6 2.08118 0.00007 -0.00045 -0.00036 -0.00081 2.08037 R7 2.80431 -0.00100 -0.00031 -0.00085 -0.00114 2.80317 R8 2.08041 0.00005 -0.00044 -0.00035 -0.00079 2.07962 R9 2.86895 -0.00097 -0.00063 -0.00105 -0.00168 2.86726 R10 2.12086 0.00010 -0.00030 0.00075 0.00046 2.12132 R11 2.12737 -0.00066 -0.00050 -0.00196 -0.00246 2.12491 R12 2.86401 -0.00086 -0.00097 -0.00065 -0.00165 2.86236 R13 2.11898 -0.00002 -0.00014 0.00076 0.00062 2.11961 R14 2.11863 -0.00028 -0.00022 -0.00056 -0.00078 2.11785 R15 2.11910 -0.00040 -0.00023 -0.00113 -0.00136 2.11774 R16 2.11937 0.00008 -0.00027 0.00101 0.00074 2.12011 A1 1.97237 -0.00037 -0.00057 -0.00546 -0.00615 1.96622 A2 1.88790 0.00026 -0.00055 0.00529 0.00475 1.89265 A3 1.91329 0.00022 0.00006 -0.00091 -0.00080 1.91249 A4 1.90886 0.00013 0.00036 0.00349 0.00389 1.91275 A5 1.90982 -0.00017 0.00098 -0.00222 -0.00123 1.90859 A6 1.86865 -0.00006 -0.00029 0.00021 -0.00010 1.86855 A7 2.15392 -0.00010 -0.00037 -0.00014 -0.00063 2.15329 A8 2.01320 0.00017 0.00039 0.00085 0.00126 2.01446 A9 2.11604 -0.00008 0.00009 -0.00074 -0.00064 2.11540 A10 2.14823 0.00013 0.00001 0.00229 0.00219 2.15042 A11 2.11672 0.00006 0.00009 -0.00096 -0.00085 2.11587 A12 2.01817 -0.00019 0.00001 -0.00133 -0.00130 2.01687 A13 1.96459 -0.00033 -0.00112 0.00001 -0.00123 1.96337 A14 1.91513 0.00010 -0.00027 -0.00303 -0.00326 1.91187 A15 1.89257 0.00004 0.00020 0.00204 0.00226 1.89483 A16 1.90901 0.00019 0.00046 -0.00014 0.00034 1.90935 A17 1.90929 0.00011 0.00113 0.00247 0.00363 1.91293 A18 1.87084 -0.00012 -0.00036 -0.00139 -0.00176 1.86908 A19 1.94242 0.00057 -0.00136 0.00325 0.00172 1.94415 A20 1.91122 0.00000 0.00055 -0.00166 -0.00107 1.91014 A21 1.90930 -0.00030 0.00063 0.00066 0.00134 1.91065 A22 1.90839 -0.00017 0.00018 0.00009 0.00031 1.90871 A23 1.91357 -0.00016 0.00051 -0.00099 -0.00041 1.91316 A24 1.87778 0.00004 -0.00049 -0.00152 -0.00203 1.87575 A25 1.95038 -0.00004 -0.00188 -0.00298 -0.00501 1.94537 A26 1.90807 -0.00013 0.00119 0.00107 0.00230 1.91037 A27 1.91000 0.00010 0.00041 -0.00073 -0.00027 1.90973 A28 1.91389 0.00000 0.00038 -0.00013 0.00032 1.91421 A29 1.90361 0.00012 0.00049 0.00363 0.00414 1.90774 A30 1.87641 -0.00005 -0.00054 -0.00078 -0.00134 1.87506 D1 -0.24308 -0.00031 0.00246 -0.01568 -0.01323 -0.25631 D2 2.90651 0.00000 -0.00152 -0.01069 -0.01221 2.89430 D3 1.87293 -0.00019 0.00216 -0.01111 -0.00898 1.86395 D4 -1.26067 0.00011 -0.00182 -0.00612 -0.00796 -1.26863 D5 -2.37838 0.00001 0.00154 -0.00839 -0.00686 -2.38523 D6 0.77121 0.00031 -0.00244 -0.00339 -0.00584 0.76537 D7 0.72480 0.00016 0.00267 0.02052 0.02314 0.74793 D8 2.84678 0.00005 0.00273 0.01913 0.02182 2.86860 D9 -1.38554 -0.00003 0.00300 0.01839 0.02137 -1.36417 D10 -1.37930 -0.00002 0.00349 0.01496 0.01844 -1.36086 D11 0.74268 -0.00014 0.00356 0.01357 0.01712 0.75980 D12 2.79354 -0.00022 0.00383 0.01283 0.01668 2.81022 D13 2.86203 0.00006 0.00308 0.01398 0.01702 2.87906 D14 -1.29917 -0.00005 0.00314 0.01259 0.01571 -1.28346 D15 0.75169 -0.00013 0.00341 0.01185 0.01526 0.76696 D16 0.02845 0.00009 -0.00410 -0.00804 -0.01214 0.01631 D17 -3.12632 0.00009 -0.00022 -0.00755 -0.00777 -3.13409 D18 -3.12159 -0.00023 0.00011 -0.01331 -0.01321 -3.13480 D19 0.00682 -0.00023 0.00399 -0.01282 -0.00884 -0.00202 D20 -0.30128 0.00022 0.00022 0.02491 0.02515 -0.27613 D21 -2.43152 0.00012 0.00060 0.02726 0.02787 -2.40366 D22 1.81351 0.00018 0.00107 0.02944 0.03050 1.84400 D23 2.85280 0.00021 -0.00346 0.02445 0.02100 2.87381 D24 0.72256 0.00012 -0.00308 0.02679 0.02372 0.74628 D25 -1.31559 0.00018 -0.00261 0.02897 0.02635 -1.28924 D26 0.77866 0.00000 0.00514 -0.01661 -0.01151 0.76716 D27 -1.33335 -0.00015 0.00543 -0.01772 -0.01230 -1.34565 D28 2.89589 -0.00003 0.00533 -0.01530 -0.01000 2.88589 D29 2.91236 0.00004 0.00436 -0.02058 -0.01625 2.89611 D30 0.80035 -0.00011 0.00464 -0.02169 -0.01705 0.78331 D31 -1.25360 0.00002 0.00455 -0.01927 -0.01474 -1.26835 D32 -1.32655 0.00008 0.00483 -0.02092 -0.01609 -1.34264 D33 2.84463 -0.00007 0.00512 -0.02203 -0.01688 2.82775 D34 0.79068 0.00006 0.00503 -0.01960 -0.01458 0.77610 D35 -1.00891 -0.00045 -0.00651 -0.00711 -0.01360 -1.02251 D36 -3.12754 -0.00026 -0.00703 -0.00640 -0.01341 -3.14095 D37 1.10514 -0.00027 -0.00688 -0.00750 -0.01439 1.09075 D38 1.10475 -0.00020 -0.00658 -0.00704 -0.01362 1.09113 D39 -1.01387 -0.00001 -0.00710 -0.00632 -0.01343 -1.02730 D40 -3.06438 -0.00002 -0.00695 -0.00742 -0.01441 -3.07879 D41 -3.12364 -0.00035 -0.00677 -0.00940 -0.01614 -3.13978 D42 1.04092 -0.00016 -0.00729 -0.00868 -0.01595 1.02497 D43 -1.00959 -0.00017 -0.00714 -0.00978 -0.01693 -1.02652 Item Value Threshold Converged? Maximum Force 0.001566 0.000450 NO RMS Force 0.000322 0.000300 NO Maximum Displacement 0.040505 0.001800 NO RMS Displacement 0.013315 0.001200 NO Predicted change in Energy=-4.057643D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.367034 0.454718 1.248325 2 6 0 0.589530 -0.494286 0.414340 3 6 0 -0.746174 -0.532638 0.395561 4 6 0 -1.596590 0.384639 1.192925 5 6 0 -0.821243 1.086721 2.292056 6 6 0 0.516967 1.588406 1.790251 7 1 0 1.824765 -0.115239 2.102939 8 1 0 2.212883 0.879494 0.645315 9 1 0 1.188654 -1.187365 -0.196102 10 1 0 -1.287434 -1.256756 -0.231946 11 1 0 -2.447392 -0.190719 1.645945 12 1 0 -2.045750 1.148713 0.500939 13 1 0 -0.656277 0.376752 3.144598 14 1 0 -1.423327 1.947492 2.682668 15 1 0 1.064549 2.100282 2.623327 16 1 0 0.348904 2.347976 0.981858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483460 0.000000 3 C 2.483491 1.336387 0.000000 4 C 2.964970 2.481497 1.483373 0.000000 5 C 2.505465 2.831198 2.494926 1.517291 0.000000 6 C 1.517084 2.497200 2.835404 2.504592 1.514695 7 H 1.124604 2.126229 3.114336 3.575426 2.912358 8 H 1.122282 2.139134 3.288239 3.880315 3.458413 9 H 2.194226 1.100884 2.126568 3.486858 3.924549 10 H 3.488058 2.126509 1.100488 2.195453 3.475602 11 H 3.889028 3.291186 2.138811 1.122554 2.166489 12 H 3.561925 3.106711 2.127662 1.124455 2.170567 13 H 2.774115 3.124908 2.896942 2.166397 1.121649 14 H 3.474454 3.893481 3.440995 2.166071 1.120719 15 H 2.165642 3.440502 3.895373 3.474355 2.166392 16 H 2.166106 2.908338 3.137017 2.772037 2.162551 6 7 8 9 10 6 C 0.000000 7 H 2.170372 0.000000 8 H 2.165541 1.806875 0.000000 9 H 3.478745 2.615278 2.455389 0.000000 10 H 3.929389 4.054692 4.193491 2.477319 0.000000 11 H 3.460280 4.297193 4.885160 4.196102 2.451207 12 H 2.902271 4.375484 4.269576 4.050247 2.626489 13 H 2.163067 2.735448 3.838130 4.124380 3.803650 14 H 2.165663 3.891150 4.302727 4.993706 4.333665 15 H 1.120659 2.399430 2.592591 4.332806 4.995409 16 H 1.121914 3.082598 2.396689 3.819870 4.140654 11 12 13 14 15 11 H 0.000000 12 H 1.807327 0.000000 13 H 2.403347 3.084719 0.000000 14 H 2.587557 2.405286 1.808029 0.000000 15 H 4.305542 3.883809 2.490686 2.493270 0.000000 16 H 3.834743 2.721008 3.094116 2.488764 1.807739 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.478502 -0.064689 0.105390 2 6 0 0.655239 -1.297341 0.046575 3 6 0 -0.678081 -1.287290 -0.043364 4 6 0 -1.478215 -0.040237 -0.114336 5 6 0 -0.684899 1.183123 0.305442 6 6 0 0.703804 1.175309 -0.299326 7 1 0 1.862785 0.056686 1.155308 8 1 0 2.373741 -0.178194 -0.561827 9 1 0 1.216778 -2.243202 0.090945 10 1 0 -1.254721 -2.223977 -0.077678 11 1 0 -2.385540 -0.138547 0.539287 12 1 0 -1.843775 0.091022 -1.169578 13 1 0 -0.603294 1.209526 1.423807 14 1 0 -1.229259 2.109148 -0.014184 15 1 0 1.263552 2.088911 0.029142 16 1 0 0.621633 1.215378 -1.417509 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7951825 4.5963519 2.5858250 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2485506587 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\New folder\jhCyclohexene_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.000720 -0.000633 0.006740 Ang= 0.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = -0.161871981050E-01 A.U. after 10 cycles NFock= 9 Conv=0.44D-08 -V/T= 0.9993 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 -0.000243869 -0.000311724 0.000330238 2 6 0.000253423 0.000613773 -0.000342091 3 6 0.000137561 0.000118233 0.000734749 4 6 0.000003362 0.000019521 0.000093301 5 6 0.000071733 0.000086874 -0.000400588 6 6 -0.000177966 -0.000302545 -0.000184094 7 1 -0.000002474 0.000013011 0.000083039 8 1 0.000283547 0.000172063 -0.000210817 9 1 0.000187952 -0.000311435 0.000004902 10 1 -0.000308870 -0.000109751 -0.000417961 11 1 -0.000171339 0.000010820 0.000181979 12 1 0.000016172 0.000039492 -0.000045962 13 1 0.000092056 0.000012978 -0.000097355 14 1 -0.000085941 0.000007428 0.000104707 15 1 0.000026826 0.000092871 0.000077354 16 1 -0.000082171 -0.000151608 0.000088597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000734749 RMS 0.000226741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000462454 RMS 0.000119828 Search for a local minimum. Step number 22 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 19 20 21 22 DE= -4.63D-05 DEPred=-4.06D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.11D-01 DXNew= 5.0454D+00 3.3241D-01 Trust test= 1.14D+00 RLast= 1.11D-01 DXMaxT set to 3.00D+00 ITU= 1 1 0 1 1 1 0 -1 1 0 0 1 1 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00117 0.00282 0.00713 0.01329 0.01672 Eigenvalues --- 0.02813 0.03151 0.04164 0.04340 0.04864 Eigenvalues --- 0.05060 0.05342 0.05753 0.07408 0.08110 Eigenvalues --- 0.08853 0.09125 0.09647 0.09805 0.11656 Eigenvalues --- 0.12259 0.15843 0.16083 0.17825 0.19303 Eigenvalues --- 0.21659 0.29797 0.30681 0.32122 0.33702 Eigenvalues --- 0.35844 0.36648 0.36941 0.37233 0.37257 Eigenvalues --- 0.37353 0.37558 0.38167 0.38701 0.43421 Eigenvalues --- 0.45978 0.63837 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 RFO step: Lambda=-2.99219650D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.18335 -0.18335 Iteration 1 RMS(Cart)= 0.00519839 RMS(Int)= 0.00001638 Iteration 2 RMS(Cart)= 0.00001761 RMS(Int)= 0.00000760 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000760 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80333 -0.00013 0.00059 -0.00080 -0.00021 2.80312 R2 2.86687 -0.00006 -0.00057 0.00087 0.00029 2.86717 R3 2.12519 0.00006 -0.00025 -0.00008 -0.00034 2.12486 R4 2.12080 0.00039 -0.00025 0.00097 0.00072 2.12153 R5 2.52541 0.00038 -0.00015 0.00078 0.00063 2.52603 R6 2.08037 0.00030 -0.00015 0.00069 0.00054 2.08091 R7 2.80317 0.00003 -0.00021 0.00079 0.00059 2.80375 R8 2.07962 0.00046 -0.00014 0.00116 0.00101 2.08063 R9 2.86726 -0.00031 -0.00031 -0.00053 -0.00084 2.86642 R10 2.12132 0.00020 0.00008 0.00046 0.00054 2.12186 R11 2.12491 0.00005 -0.00045 0.00000 -0.00045 2.12446 R12 2.86236 -0.00024 -0.00030 -0.00079 -0.00110 2.86126 R13 2.11961 -0.00007 0.00011 -0.00020 -0.00008 2.11952 R14 2.11785 0.00009 -0.00014 0.00016 0.00002 2.11787 R15 2.11774 0.00011 -0.00025 0.00025 0.00000 2.11774 R16 2.12011 -0.00015 0.00014 -0.00050 -0.00036 2.11975 A1 1.96622 -0.00013 -0.00113 -0.00159 -0.00275 1.96347 A2 1.89265 0.00010 0.00087 0.00049 0.00137 1.89402 A3 1.91249 0.00002 -0.00015 0.00011 -0.00003 1.91246 A4 1.91275 -0.00002 0.00071 0.00010 0.00082 1.91358 A5 1.90859 0.00003 -0.00023 0.00071 0.00049 1.90908 A6 1.86855 0.00000 -0.00002 0.00027 0.00025 1.86880 A7 2.15329 -0.00013 -0.00012 -0.00073 -0.00088 2.15241 A8 2.01446 0.00003 0.00023 0.00013 0.00037 2.01483 A9 2.11540 0.00010 -0.00012 0.00057 0.00046 2.11586 A10 2.15042 0.00012 0.00040 0.00094 0.00132 2.15174 A11 2.11587 0.00003 -0.00016 0.00000 -0.00015 2.11572 A12 2.01687 -0.00016 -0.00024 -0.00098 -0.00121 2.01566 A13 1.96337 -0.00013 -0.00022 -0.00068 -0.00092 1.96245 A14 1.91187 0.00017 -0.00060 0.00145 0.00086 1.91273 A15 1.89483 0.00000 0.00042 -0.00024 0.00018 1.89501 A16 1.90935 -0.00003 0.00006 -0.00015 -0.00008 1.90927 A17 1.91293 0.00000 0.00067 -0.00046 0.00021 1.91314 A18 1.86908 0.00000 -0.00032 0.00011 -0.00022 1.86886 A19 1.94415 0.00009 0.00032 -0.00050 -0.00021 1.94394 A20 1.91014 0.00003 -0.00020 -0.00033 -0.00053 1.90962 A21 1.91065 -0.00008 0.00025 0.00078 0.00104 1.91168 A22 1.90871 -0.00012 0.00006 -0.00148 -0.00142 1.90729 A23 1.91316 0.00006 -0.00008 0.00155 0.00148 1.91464 A24 1.87575 0.00002 -0.00037 -0.00001 -0.00039 1.87537 A25 1.94537 0.00021 -0.00092 -0.00021 -0.00116 1.94421 A26 1.91037 -0.00008 0.00042 0.00111 0.00154 1.91191 A27 1.90973 0.00001 -0.00005 0.00015 0.00010 1.90983 A28 1.91421 -0.00007 0.00006 0.00018 0.00025 1.91446 A29 1.90774 -0.00012 0.00076 -0.00125 -0.00049 1.90725 A30 1.87506 0.00005 -0.00025 0.00003 -0.00022 1.87485 D1 -0.25631 -0.00006 -0.00243 -0.00574 -0.00816 -0.26447 D2 2.89430 0.00007 -0.00224 -0.00115 -0.00338 2.89092 D3 1.86395 -0.00010 -0.00165 -0.00631 -0.00796 1.85599 D4 -1.26863 0.00003 -0.00146 -0.00171 -0.00318 -1.27180 D5 -2.38523 -0.00003 -0.00126 -0.00565 -0.00690 -2.39214 D6 0.76537 0.00010 -0.00107 -0.00105 -0.00212 0.76325 D7 0.74793 0.00004 0.00424 0.00583 0.01007 0.75800 D8 2.86860 0.00004 0.00400 0.00667 0.01067 2.87926 D9 -1.36417 0.00005 0.00392 0.00744 0.01136 -1.35281 D10 -1.36086 0.00001 0.00338 0.00620 0.00958 -1.35128 D11 0.75980 0.00000 0.00314 0.00704 0.01018 0.76998 D12 2.81022 0.00002 0.00306 0.00781 0.01087 2.82109 D13 2.87906 0.00000 0.00312 0.00540 0.00852 2.88758 D14 -1.28346 0.00000 0.00288 0.00624 0.00912 -1.27434 D15 0.76696 0.00001 0.00280 0.00702 0.00981 0.77677 D16 0.01631 0.00011 -0.00223 0.00278 0.00056 0.01686 D17 -3.13409 -0.00001 -0.00142 -0.00261 -0.00404 -3.13813 D18 -3.13480 -0.00003 -0.00242 -0.00207 -0.00449 -3.13930 D19 -0.00202 -0.00015 -0.00162 -0.00747 -0.00909 -0.01111 D20 -0.27613 0.00001 0.00461 0.00083 0.00544 -0.27069 D21 -2.40366 0.00002 0.00511 0.00044 0.00555 -2.39811 D22 1.84400 -0.00007 0.00559 -0.00035 0.00524 1.84924 D23 2.87381 0.00012 0.00385 0.00594 0.00979 2.88359 D24 0.74628 0.00013 0.00435 0.00555 0.00990 0.75618 D25 -1.28924 0.00004 0.00483 0.00476 0.00958 -1.27966 D26 0.76716 -0.00011 -0.00211 -0.00096 -0.00307 0.76408 D27 -1.34565 -0.00004 -0.00226 0.00144 -0.00081 -1.34646 D28 2.88589 -0.00003 -0.00183 0.00120 -0.00064 2.88525 D29 2.89611 0.00000 -0.00298 0.00034 -0.00265 2.89346 D30 0.78331 0.00007 -0.00313 0.00274 -0.00039 0.78292 D31 -1.26835 0.00007 -0.00270 0.00249 -0.00022 -1.26856 D32 -1.34264 -0.00003 -0.00295 0.00011 -0.00284 -1.34547 D33 2.82775 0.00004 -0.00310 0.00252 -0.00058 2.82717 D34 0.77610 0.00005 -0.00267 0.00227 -0.00041 0.77569 D35 -1.02251 -0.00008 -0.00249 -0.00307 -0.00556 -1.02807 D36 -3.14095 -0.00007 -0.00246 -0.00446 -0.00691 3.13533 D37 1.09075 -0.00001 -0.00264 -0.00387 -0.00651 1.08424 D38 1.09113 -0.00005 -0.00250 -0.00481 -0.00730 1.08383 D39 -1.02730 -0.00005 -0.00246 -0.00619 -0.00865 -1.03596 D40 -3.07879 0.00001 -0.00264 -0.00560 -0.00825 -3.08704 D41 -3.13978 -0.00007 -0.00296 -0.00478 -0.00773 3.13567 D42 1.02497 -0.00007 -0.00292 -0.00616 -0.00908 1.01589 D43 -1.02652 -0.00001 -0.00310 -0.00557 -0.00868 -1.03520 Item Value Threshold Converged? Maximum Force 0.000462 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.015249 0.001800 NO RMS Displacement 0.005202 0.001200 NO Predicted change in Energy=-6.639655D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.367545 0.452695 1.251550 2 6 0 0.590436 -0.492455 0.413031 3 6 0 -0.745628 -0.529874 0.394338 4 6 0 -1.597088 0.384114 1.194934 5 6 0 -0.820173 1.086922 2.291878 6 6 0 0.516246 1.588680 1.787131 7 1 0 1.818612 -0.118223 2.108827 8 1 0 2.218196 0.874860 0.652766 9 1 0 1.189613 -1.186246 -0.197061 10 1 0 -1.287622 -1.248687 -0.239542 11 1 0 -2.445263 -0.193779 1.650355 12 1 0 -2.050428 1.147356 0.505149 13 1 0 -0.651458 0.376363 3.143134 14 1 0 -1.422132 1.946322 2.685716 15 1 0 1.062500 2.107668 2.616672 16 1 0 0.345744 2.342475 0.974123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483348 0.000000 3 C 2.483094 1.336718 0.000000 4 C 2.965966 2.482943 1.483682 0.000000 5 C 2.504124 2.830956 2.494043 1.516846 0.000000 6 C 1.517240 2.494950 2.832043 2.503569 1.514116 7 H 1.124426 2.127015 3.111954 3.571352 2.906729 8 H 1.122663 2.139305 3.290033 3.884736 3.458807 9 H 2.194599 1.101169 2.127377 3.488465 3.924456 10 H 3.488262 2.127167 1.101024 2.195343 3.475870 11 H 3.887734 3.291754 2.139930 1.122840 2.166256 12 H 3.566820 3.109924 2.127883 1.124215 2.170157 13 H 2.767723 3.122596 2.895861 2.165585 1.121604 14 H 3.474198 3.893990 3.440875 2.166457 1.120728 15 H 2.166921 3.440860 3.894192 3.473526 2.166072 16 H 2.166174 2.900262 3.126920 2.767405 2.161540 6 7 8 9 10 6 C 0.000000 7 H 2.170982 0.000000 8 H 2.166323 1.807206 0.000000 9 H 3.477162 2.617907 2.455270 0.000000 10 H 3.925811 4.054810 4.194810 2.478386 0.000000 11 H 3.459249 4.289119 4.887231 4.196458 2.454521 12 H 2.902768 4.375266 4.279860 4.054216 2.622491 13 H 2.161479 2.723170 3.832146 4.121674 3.806309 14 H 2.166258 3.885559 4.304986 4.994457 4.333972 15 H 1.120661 2.405038 2.590825 4.333951 4.994613 16 H 1.121722 3.084142 2.400675 3.812566 4.127627 11 12 13 14 15 11 H 0.000000 12 H 1.807218 0.000000 13 H 2.402329 3.083912 0.000000 14 H 2.588205 2.405821 1.807745 0.000000 15 H 4.305210 3.882145 2.492435 2.490822 0.000000 16 H 3.831396 2.718434 3.092671 2.492363 1.807441 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.479080 -0.051597 0.108646 2 6 0 0.667126 -1.291370 0.045291 3 6 0 -0.666571 -1.291950 -0.044519 4 6 0 -1.478706 -0.052085 -0.111487 5 6 0 -0.693896 1.177335 0.304953 6 6 0 0.692831 1.179024 -0.302938 7 1 0 1.856066 0.075071 1.160392 8 1 0 2.379341 -0.157293 -0.553721 9 1 0 1.236695 -2.232696 0.090802 10 1 0 -1.235367 -2.233753 -0.086145 11 1 0 -2.382470 -0.157996 0.546361 12 1 0 -1.850234 0.076227 -1.164750 13 1 0 -0.608185 1.203867 1.422962 14 1 0 -1.246366 2.099566 -0.011746 15 1 0 1.244289 2.100622 0.017115 16 1 0 0.607052 1.210245 -1.420939 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7996099 4.5951188 2.5875215 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2618215994 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\New folder\jhCyclohexene_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000294 -0.000230 -0.004238 Ang= 0.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = -0.161939876656E-01 A.U. after 9 cycles NFock= 8 Conv=0.79D-08 -V/T= 0.9993 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 -0.000139083 0.000090918 0.000080980 2 6 -0.000179747 0.000047768 -0.000080276 3 6 0.000088741 0.000090208 0.000210045 4 6 0.000086893 -0.000283600 -0.000088108 5 6 -0.000112028 -0.000019126 0.000135767 6 6 0.000214156 -0.000005678 -0.000167027 7 1 -0.000009902 0.000003622 0.000111711 8 1 0.000094140 0.000104897 -0.000037540 9 1 0.000012782 -0.000042615 -0.000047711 10 1 -0.000088823 -0.000043377 -0.000086323 11 1 0.000005230 0.000009333 0.000038682 12 1 -0.000040902 0.000116514 -0.000154683 13 1 0.000015976 -0.000047989 0.000069560 14 1 -0.000053802 0.000032040 -0.000003054 15 1 0.000109690 -0.000020459 0.000057648 16 1 -0.000003322 -0.000032456 -0.000039672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283600 RMS 0.000098116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000211848 RMS 0.000057828 Search for a local minimum. Step number 23 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 19 20 21 22 23 DE= -6.79D-06 DEPred=-6.64D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.69D-02 DXNew= 5.0454D+00 1.4069D-01 Trust test= 1.02D+00 RLast= 4.69D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 0 1 1 1 0 -1 1 0 0 1 1 1 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00111 0.00266 0.00753 0.01349 0.01577 Eigenvalues --- 0.02857 0.03160 0.04144 0.04367 0.04872 Eigenvalues --- 0.05114 0.05352 0.05755 0.07429 0.08147 Eigenvalues --- 0.08915 0.09103 0.09577 0.09762 0.11635 Eigenvalues --- 0.12270 0.15775 0.16066 0.18005 0.19054 Eigenvalues --- 0.21575 0.30258 0.31070 0.32571 0.33842 Eigenvalues --- 0.35891 0.36507 0.36940 0.37196 0.37237 Eigenvalues --- 0.37279 0.37434 0.38112 0.38877 0.42700 Eigenvalues --- 0.47075 0.64000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 RFO step: Lambda=-5.86411465D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00419 0.01303 -0.01722 Iteration 1 RMS(Cart)= 0.00186309 RMS(Int)= 0.00000212 Iteration 2 RMS(Cart)= 0.00000218 RMS(Int)= 0.00000118 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80312 0.00014 0.00005 0.00028 0.00033 2.80345 R2 2.86717 -0.00021 -0.00005 -0.00048 -0.00054 2.86663 R3 2.12486 0.00008 -0.00003 0.00015 0.00012 2.12498 R4 2.12153 0.00013 -0.00002 0.00034 0.00032 2.12184 R5 2.52603 -0.00008 -0.00001 -0.00012 -0.00013 2.52590 R6 2.08091 0.00006 -0.00001 0.00017 0.00015 2.08106 R7 2.80375 -0.00016 -0.00002 -0.00047 -0.00049 2.80326 R8 2.08063 0.00012 -0.00001 0.00039 0.00038 2.08102 R9 2.86642 0.00012 -0.00003 0.00039 0.00036 2.86679 R10 2.12186 0.00001 0.00001 -0.00005 -0.00004 2.12182 R11 2.12446 0.00019 -0.00004 0.00051 0.00046 2.12492 R12 2.86126 0.00021 -0.00003 0.00061 0.00058 2.86184 R13 2.11952 0.00009 0.00001 0.00019 0.00020 2.11972 R14 2.11787 0.00005 -0.00001 0.00017 0.00016 2.11802 R15 2.11774 0.00009 -0.00002 0.00027 0.00025 2.11799 R16 2.11975 0.00001 0.00001 -0.00010 -0.00009 2.11966 A1 1.96347 0.00000 -0.00012 -0.00027 -0.00039 1.96308 A2 1.89402 0.00004 0.00009 0.00021 0.00030 1.89431 A3 1.91246 0.00004 -0.00001 0.00061 0.00060 1.91306 A4 1.91358 -0.00005 0.00007 -0.00059 -0.00052 1.91306 A5 1.90908 -0.00006 -0.00002 -0.00020 -0.00022 1.90885 A6 1.86880 0.00002 0.00000 0.00027 0.00027 1.86907 A7 2.15241 0.00002 -0.00001 -0.00023 -0.00025 2.15216 A8 2.01483 0.00002 0.00002 0.00031 0.00034 2.01516 A9 2.11586 -0.00003 -0.00001 -0.00009 -0.00009 2.11577 A10 2.15174 0.00001 0.00004 0.00026 0.00030 2.15204 A11 2.11572 0.00003 -0.00002 0.00013 0.00012 2.11583 A12 2.01566 -0.00004 -0.00003 -0.00041 -0.00043 2.01523 A13 1.96245 0.00002 -0.00002 0.00042 0.00039 1.96284 A14 1.91273 0.00002 -0.00005 0.00026 0.00021 1.91294 A15 1.89501 -0.00004 0.00004 -0.00068 -0.00064 1.89437 A16 1.90927 -0.00005 0.00001 -0.00016 -0.00015 1.90912 A17 1.91314 0.00002 0.00006 -0.00009 -0.00003 1.91311 A18 1.86886 0.00002 -0.00003 0.00024 0.00021 1.86907 A19 1.94394 -0.00005 0.00003 0.00011 0.00014 1.94408 A20 1.90962 0.00001 -0.00002 0.00010 0.00008 1.90969 A21 1.91168 0.00000 0.00003 -0.00027 -0.00025 1.91144 A22 1.90729 0.00002 0.00000 -0.00014 -0.00014 1.90715 A23 1.91464 0.00003 0.00000 0.00019 0.00019 1.91483 A24 1.87537 -0.00001 -0.00004 0.00001 -0.00003 1.87534 A25 1.94421 -0.00001 -0.00009 -0.00030 -0.00039 1.94382 A26 1.91191 -0.00004 0.00005 -0.00047 -0.00042 1.91150 A27 1.90983 -0.00003 0.00000 -0.00013 -0.00013 1.90970 A28 1.91446 0.00004 0.00001 0.00033 0.00034 1.91480 A29 1.90725 0.00001 0.00007 0.00011 0.00018 1.90744 A30 1.87485 0.00002 -0.00002 0.00048 0.00045 1.87530 D1 -0.26447 -0.00003 -0.00026 -0.00344 -0.00370 -0.26817 D2 2.89092 -0.00002 -0.00022 -0.00304 -0.00326 2.88765 D3 1.85599 -0.00005 -0.00019 -0.00421 -0.00440 1.85159 D4 -1.27180 -0.00005 -0.00015 -0.00382 -0.00397 -1.27577 D5 -2.39214 0.00002 -0.00015 -0.00343 -0.00358 -2.39571 D6 0.76325 0.00003 -0.00011 -0.00303 -0.00314 0.76011 D7 0.75800 0.00001 0.00044 0.00251 0.00294 0.76094 D8 2.87926 0.00002 0.00042 0.00241 0.00283 2.88210 D9 -1.35281 0.00001 0.00042 0.00264 0.00306 -1.34976 D10 -1.35128 -0.00002 0.00036 0.00283 0.00319 -1.34809 D11 0.76998 0.00000 0.00034 0.00274 0.00308 0.77306 D12 2.82109 -0.00001 0.00033 0.00297 0.00330 2.82440 D13 2.88758 0.00002 0.00033 0.00296 0.00329 2.89087 D14 -1.27434 0.00003 0.00031 0.00287 0.00318 -1.27116 D15 0.77677 0.00002 0.00030 0.00310 0.00340 0.78017 D16 0.01686 0.00001 -0.00021 0.00138 0.00117 0.01803 D17 -3.13813 -0.00002 -0.00015 -0.00001 -0.00016 -3.13829 D18 -3.13930 0.00000 -0.00025 0.00096 0.00071 -3.13858 D19 -0.01111 -0.00002 -0.00019 -0.00043 -0.00062 -0.01172 D20 -0.27069 -0.00003 0.00046 0.00144 0.00190 -0.26879 D21 -2.39811 0.00000 0.00050 0.00118 0.00168 -2.39643 D22 1.84924 -0.00001 0.00055 0.00113 0.00167 1.85091 D23 2.88359 -0.00001 0.00040 0.00276 0.00316 2.88675 D24 0.75618 0.00002 0.00045 0.00249 0.00294 0.75912 D25 -1.27966 0.00001 0.00049 0.00244 0.00293 -1.27673 D26 0.76408 -0.00001 -0.00021 -0.00216 -0.00238 0.76171 D27 -1.34646 0.00000 -0.00022 -0.00213 -0.00234 -1.34880 D28 2.88525 -0.00001 -0.00017 -0.00204 -0.00221 2.88303 D29 2.89346 0.00000 -0.00029 -0.00166 -0.00196 2.89150 D30 0.78292 0.00001 -0.00030 -0.00163 -0.00192 0.78099 D31 -1.26856 0.00000 -0.00025 -0.00154 -0.00179 -1.27035 D32 -1.34547 0.00001 -0.00029 -0.00152 -0.00180 -1.34728 D33 2.82717 0.00002 -0.00029 -0.00148 -0.00177 2.82540 D34 0.77569 0.00002 -0.00025 -0.00139 -0.00164 0.77405 D35 -1.02807 0.00001 -0.00026 0.00023 -0.00002 -1.02810 D36 3.13533 0.00004 -0.00026 0.00079 0.00053 3.13586 D37 1.08424 -0.00002 -0.00028 -0.00004 -0.00032 1.08393 D38 1.08383 0.00000 -0.00027 0.00034 0.00007 1.08390 D39 -1.03596 0.00003 -0.00027 0.00090 0.00063 -1.03533 D40 -3.08704 -0.00003 -0.00028 0.00006 -0.00022 -3.08726 D41 3.13567 0.00002 -0.00031 0.00038 0.00007 3.13574 D42 1.01589 0.00005 -0.00031 0.00094 0.00062 1.01651 D43 -1.03520 -0.00001 -0.00033 0.00010 -0.00023 -1.03543 Item Value Threshold Converged? Maximum Force 0.000212 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.005836 0.001800 NO RMS Displacement 0.001863 0.001200 NO Predicted change in Energy=-8.165050D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.367468 0.452145 1.252444 2 6 0 0.590408 -0.491610 0.412002 3 6 0 -0.745582 -0.529439 0.394016 4 6 0 -1.597102 0.383032 1.195797 5 6 0 -0.820012 1.087412 2.291874 6 6 0 0.516600 1.588841 1.786391 7 1 0 1.815537 -0.119388 2.110969 8 1 0 2.220179 0.873707 0.655855 9 1 0 1.189420 -1.184183 -0.199783 10 1 0 -1.287923 -1.246971 -0.241367 11 1 0 -2.443861 -0.195958 1.652409 12 1 0 -2.052274 1.145581 0.506052 13 1 0 -0.651018 0.377944 3.144124 14 1 0 -1.422324 1.947150 2.684666 15 1 0 1.063388 2.108561 2.615301 16 1 0 0.346196 2.341366 0.972251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483523 0.000000 3 C 2.483020 1.336647 0.000000 4 C 2.965917 2.482849 1.483422 0.000000 5 C 2.503806 2.831345 2.494316 1.517038 0.000000 6 C 1.516956 2.494528 2.831770 2.504099 1.514422 7 H 1.124491 2.127434 3.110530 3.568763 2.904343 8 H 1.122830 2.140025 3.291370 3.886378 3.459044 9 H 2.195047 1.101251 2.127328 3.488340 3.925088 10 H 3.488491 2.127344 1.101226 2.194981 3.476434 11 H 3.886675 3.291324 2.139840 1.122820 2.166297 12 H 3.568276 3.110147 2.127366 1.124461 2.170487 13 H 2.767353 3.124380 2.897477 2.165889 1.121710 14 H 3.474081 3.894052 3.440719 2.166504 1.120810 15 H 2.166462 3.440803 3.894294 3.474284 2.166690 16 H 2.165793 2.898150 3.125356 2.767933 2.161908 6 7 8 9 10 6 C 0.000000 7 H 2.170400 0.000000 8 H 2.166036 1.807576 0.000000 9 H 3.476670 2.620187 2.455502 0.000000 10 H 3.925549 4.054182 4.196315 2.478488 0.000000 11 H 3.459449 4.284695 4.887798 4.196181 2.455037 12 H 2.904283 4.374456 4.283714 4.053959 2.620530 13 H 2.161722 2.720044 3.831584 4.124217 3.808876 14 H 2.166728 3.883742 4.305367 4.994647 4.333836 15 H 1.120793 2.404961 2.588911 4.333906 4.994879 16 H 1.121675 3.083983 2.401237 3.809748 4.125455 11 12 13 14 15 11 H 0.000000 12 H 1.807541 0.000000 13 H 2.401845 3.084187 0.000000 14 H 2.588822 2.405349 1.807878 0.000000 15 H 4.305667 3.883762 2.492766 2.491913 0.000000 16 H 3.832107 2.720276 3.092975 2.493077 1.807809 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.478751 -0.054395 0.110010 2 6 0 0.664493 -1.292762 0.044652 3 6 0 -0.669168 -1.290488 -0.044599 4 6 0 -1.478965 -0.049340 -0.110336 5 6 0 -0.691396 1.179236 0.304080 6 6 0 0.695637 1.177102 -0.303874 7 1 0 1.852724 0.072388 1.162888 8 1 0 2.380846 -0.161265 -0.549953 9 1 0 1.232110 -2.235437 0.088567 10 1 0 -1.240081 -2.231168 -0.087943 11 1 0 -2.381776 -0.153211 0.549109 12 1 0 -1.851914 0.078873 -1.163371 13 1 0 -0.605513 1.207511 1.422140 14 1 0 -1.242209 2.102039 -0.014126 15 1 0 1.249531 2.097810 0.014994 16 1 0 0.610173 1.206343 -1.421906 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7996997 4.5948794 2.5875279 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2602620710 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\New folder\jhCyclohexene_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000169 0.000050 0.001034 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = -0.161948236939E-01 A.U. after 9 cycles NFock= 8 Conv=0.33D-08 -V/T= 0.9993 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 -0.000030867 -0.000059434 -0.000059056 2 6 0.000046971 0.000029061 -0.000016377 3 6 0.000021796 -0.000047648 0.000008778 4 6 0.000063867 -0.000001637 0.000014666 5 6 -0.000039504 0.000022680 0.000062839 6 6 -0.000036290 0.000038560 0.000007599 7 1 0.000008415 -0.000025848 0.000029627 8 1 0.000005015 -0.000001320 -0.000003267 9 1 0.000000231 0.000011970 0.000000571 10 1 -0.000002254 -0.000004621 -0.000008410 11 1 -0.000004169 0.000014729 0.000029584 12 1 -0.000015925 0.000045204 -0.000031733 13 1 0.000004686 -0.000001620 -0.000002191 14 1 0.000008722 -0.000008150 -0.000026749 15 1 -0.000000958 -0.000020308 0.000004610 16 1 -0.000029735 0.000008382 -0.000010491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063867 RMS 0.000027383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062693 RMS 0.000017847 Search for a local minimum. Step number 24 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 19 20 21 22 23 24 DE= -8.36D-07 DEPred=-8.17D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.59D-02 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 0 1 1 1 0 -1 1 0 0 1 1 1 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00108 0.00264 0.00726 0.01330 0.01494 Eigenvalues --- 0.02839 0.03171 0.04128 0.04377 0.04891 Eigenvalues --- 0.05085 0.05382 0.05766 0.07275 0.08173 Eigenvalues --- 0.08973 0.09107 0.09485 0.09896 0.11622 Eigenvalues --- 0.12230 0.15843 0.16077 0.17942 0.19263 Eigenvalues --- 0.21578 0.30018 0.30658 0.33457 0.35266 Eigenvalues --- 0.36135 0.36861 0.37091 0.37214 0.37298 Eigenvalues --- 0.37394 0.38118 0.38923 0.39898 0.43647 Eigenvalues --- 0.47395 0.64155 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 RFO step: Lambda=-5.95075315D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06764 -0.02761 -0.07604 0.03601 Iteration 1 RMS(Cart)= 0.00042171 RMS(Int)= 0.00000148 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80345 -0.00005 -0.00010 -0.00001 -0.00011 2.80334 R2 2.86663 0.00006 0.00009 0.00008 0.00017 2.86680 R3 2.12498 0.00004 0.00004 0.00007 0.00011 2.12509 R4 2.12184 0.00001 0.00010 -0.00010 0.00000 2.12184 R5 2.52590 0.00000 0.00005 -0.00009 -0.00005 2.52585 R6 2.08106 -0.00001 0.00006 -0.00009 -0.00003 2.08104 R7 2.80326 0.00005 0.00003 0.00006 0.00009 2.80335 R8 2.08102 0.00001 0.00009 -0.00005 0.00004 2.08106 R9 2.86679 -0.00003 0.00005 -0.00010 -0.00004 2.86674 R10 2.12182 0.00001 0.00000 -0.00004 -0.00003 2.12179 R11 2.12492 0.00006 0.00010 0.00008 0.00018 2.12511 R12 2.86184 -0.00003 0.00005 -0.00009 -0.00003 2.86181 R13 2.11972 0.00000 -0.00001 0.00000 -0.00002 2.11971 R14 2.11802 -0.00002 0.00004 -0.00011 -0.00007 2.11796 R15 2.11799 -0.00001 0.00007 -0.00008 -0.00001 2.11798 R16 2.11966 0.00002 -0.00005 0.00004 -0.00001 2.11965 A1 1.96308 0.00001 0.00008 -0.00002 0.00007 1.96314 A2 1.89431 0.00000 -0.00010 0.00006 -0.00004 1.89427 A3 1.91306 -0.00002 0.00007 -0.00002 0.00005 1.91311 A4 1.91306 0.00000 -0.00014 0.00005 -0.00009 1.91297 A5 1.90885 0.00000 0.00005 -0.00006 -0.00001 1.90885 A6 1.86907 0.00000 0.00003 -0.00001 0.00003 1.86910 A7 2.15216 -0.00002 -0.00003 -0.00018 -0.00020 2.15196 A8 2.01516 0.00001 -0.00001 0.00013 0.00012 2.01528 A9 2.11577 0.00002 0.00004 0.00005 0.00008 2.11585 A10 2.15204 -0.00001 -0.00001 -0.00004 -0.00005 2.15199 A11 2.11583 0.00000 0.00003 0.00000 0.00003 2.11586 A12 2.01523 0.00001 -0.00003 0.00004 0.00001 2.01524 A13 1.96284 0.00003 0.00003 0.00028 0.00032 1.96316 A14 1.91294 0.00001 0.00017 0.00006 0.00022 1.91316 A15 1.89437 -0.00001 -0.00012 -0.00003 -0.00015 1.89422 A16 1.90912 -0.00004 -0.00003 -0.00028 -0.00031 1.90881 A17 1.91311 -0.00001 -0.00012 -0.00002 -0.00015 1.91296 A18 1.86907 0.00001 0.00007 -0.00002 0.00005 1.86912 A19 1.94408 -0.00004 -0.00006 -0.00016 -0.00022 1.94386 A20 1.90969 0.00000 0.00002 0.00012 0.00014 1.90983 A21 1.91144 0.00002 -0.00002 -0.00011 -0.00013 1.91130 A22 1.90715 0.00002 -0.00008 0.00017 0.00009 1.90724 A23 1.91483 0.00001 0.00009 -0.00011 -0.00002 1.91481 A24 1.87534 0.00000 0.00006 0.00011 0.00016 1.87550 A25 1.94382 0.00002 0.00011 -0.00011 0.00001 1.94382 A26 1.91150 0.00000 -0.00005 -0.00012 -0.00017 1.91133 A27 1.90970 0.00000 0.00000 0.00015 0.00015 1.90985 A28 1.91480 -0.00002 0.00002 -0.00008 -0.00007 1.91473 A29 1.90744 -0.00001 -0.00016 0.00003 -0.00013 1.90731 A30 1.87530 0.00001 0.00007 0.00014 0.00021 1.87551 D1 -0.26817 0.00000 -0.00010 -0.00115 -0.00125 -0.26942 D2 2.88765 0.00000 0.00008 -0.00078 -0.00070 2.88695 D3 1.85159 0.00001 -0.00029 -0.00106 -0.00135 1.85024 D4 -1.27577 0.00000 -0.00011 -0.00069 -0.00080 -1.27657 D5 -2.39571 0.00000 -0.00027 -0.00104 -0.00131 -2.39703 D6 0.76011 0.00000 -0.00009 -0.00068 -0.00076 0.75935 D7 0.76094 0.00002 -0.00023 0.00092 0.00069 0.76163 D8 2.88210 0.00001 -0.00017 0.00067 0.00050 2.88259 D9 -1.34976 0.00002 -0.00011 0.00086 0.00075 -1.34901 D10 -1.34809 0.00001 -0.00006 0.00082 0.00076 -1.34733 D11 0.77306 0.00000 0.00000 0.00057 0.00057 0.77363 D12 2.82440 0.00001 0.00006 0.00076 0.00082 2.82521 D13 2.89087 0.00001 -0.00005 0.00083 0.00079 2.89166 D14 -1.27116 0.00000 0.00001 0.00058 0.00059 -1.27057 D15 0.78017 0.00001 0.00007 0.00077 0.00085 0.78102 D16 0.01803 0.00001 0.00054 0.00066 0.00120 0.01923 D17 -3.13829 0.00000 0.00011 0.00033 0.00044 -3.13785 D18 -3.13858 0.00001 0.00034 0.00027 0.00062 -3.13797 D19 -0.01172 0.00000 -0.00009 -0.00005 -0.00014 -0.01187 D20 -0.26879 -0.00002 -0.00056 0.00009 -0.00047 -0.26926 D21 -2.39643 0.00000 -0.00067 0.00022 -0.00045 -2.39688 D22 1.85091 -0.00001 -0.00078 0.00022 -0.00055 1.85036 D23 2.88675 -0.00001 -0.00015 0.00040 0.00025 2.88700 D24 0.75912 0.00001 -0.00026 0.00053 0.00027 0.75939 D25 -1.27673 0.00000 -0.00037 0.00053 0.00017 -1.27656 D26 0.76171 0.00000 0.00013 -0.00034 -0.00021 0.76150 D27 -1.34880 0.00001 0.00025 -0.00053 -0.00027 -1.34908 D28 2.88303 0.00000 0.00018 -0.00066 -0.00047 2.88256 D29 2.89150 0.00001 0.00035 -0.00028 0.00007 2.89157 D30 0.78099 0.00002 0.00047 -0.00046 0.00001 0.78100 D31 -1.27035 0.00000 0.00040 -0.00059 -0.00019 -1.27055 D32 -1.34728 0.00000 0.00034 -0.00048 -0.00013 -1.34741 D33 2.82540 0.00000 0.00046 -0.00066 -0.00020 2.82520 D34 0.77405 -0.00001 0.00040 -0.00079 -0.00040 0.77366 D35 -1.02810 0.00001 0.00027 -0.00008 0.00019 -1.02791 D36 3.13586 0.00001 0.00024 0.00020 0.00044 3.13630 D37 1.08393 0.00001 0.00024 0.00006 0.00029 1.08422 D38 1.08390 0.00000 0.00020 0.00008 0.00028 1.08418 D39 -1.03533 0.00000 0.00018 0.00035 0.00053 -1.03480 D40 -3.08726 0.00000 0.00017 0.00021 0.00038 -3.08688 D41 3.13574 0.00001 0.00028 0.00024 0.00052 3.13625 D42 1.01651 0.00001 0.00025 0.00051 0.00077 1.01728 D43 -1.03543 0.00002 0.00025 0.00037 0.00062 -1.03481 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001775 0.001800 YES RMS Displacement 0.000422 0.001200 YES Predicted change in Energy=-1.077545D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4835 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.517 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.1245 -DE/DX = 0.0 ! ! R4 R(1,8) 1.1228 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3366 -DE/DX = 0.0 ! ! R6 R(2,9) 1.1013 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4834 -DE/DX = 0.0001 ! ! R8 R(3,10) 1.1012 -DE/DX = 0.0 ! ! R9 R(4,5) 1.517 -DE/DX = 0.0 ! ! R10 R(4,11) 1.1228 -DE/DX = 0.0 ! ! R11 R(4,12) 1.1245 -DE/DX = 0.0001 ! ! R12 R(5,6) 1.5144 -DE/DX = 0.0 ! ! R13 R(5,13) 1.1217 -DE/DX = 0.0 ! ! R14 R(5,14) 1.1208 -DE/DX = 0.0 ! ! R15 R(6,15) 1.1208 -DE/DX = 0.0 ! ! R16 R(6,16) 1.1217 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.4761 -DE/DX = 0.0 ! ! A2 A(2,1,7) 108.5362 -DE/DX = 0.0 ! ! A3 A(2,1,8) 109.6103 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.6102 -DE/DX = 0.0 ! ! A5 A(6,1,8) 109.3693 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.0901 -DE/DX = 0.0 ! ! A7 A(1,2,3) 123.3096 -DE/DX = 0.0 ! ! A8 A(1,2,9) 115.4604 -DE/DX = 0.0 ! ! A9 A(3,2,9) 121.2248 -DE/DX = 0.0 ! ! A10 A(2,3,4) 123.3026 -DE/DX = 0.0 ! ! A11 A(2,3,10) 121.2284 -DE/DX = 0.0 ! ! A12 A(4,3,10) 115.4641 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.4625 -DE/DX = 0.0 ! ! A14 A(3,4,11) 109.6033 -DE/DX = 0.0 ! ! A15 A(3,4,12) 108.5394 -DE/DX = 0.0 ! ! A16 A(5,4,11) 109.3845 -DE/DX = 0.0 ! ! A17 A(5,4,12) 109.6132 -DE/DX = 0.0 ! ! A18 A(11,4,12) 107.0899 -DE/DX = 0.0 ! ! A19 A(4,5,6) 111.3876 -DE/DX = 0.0 ! ! A20 A(4,5,13) 109.4174 -DE/DX = 0.0 ! ! A21 A(4,5,14) 109.5173 -DE/DX = 0.0 ! ! A22 A(6,5,13) 109.2717 -DE/DX = 0.0 ! ! A23 A(6,5,14) 109.7119 -DE/DX = 0.0 ! ! A24 A(13,5,14) 107.449 -DE/DX = 0.0 ! ! A25 A(1,6,5) 111.3725 -DE/DX = 0.0 ! ! A26 A(1,6,15) 109.5206 -DE/DX = 0.0 ! ! A27 A(1,6,16) 109.4176 -DE/DX = 0.0 ! ! A28 A(5,6,15) 109.7099 -DE/DX = 0.0 ! ! A29 A(5,6,16) 109.2881 -DE/DX = 0.0 ! ! A30 A(15,6,16) 107.4467 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -15.3651 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 165.4503 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 106.0882 -DE/DX = 0.0 ! ! D4 D(7,1,2,9) -73.0964 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) -137.2642 -DE/DX = 0.0 ! ! D6 D(8,1,2,9) 43.5512 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 43.5988 -DE/DX = 0.0 ! ! D8 D(2,1,6,15) 165.1319 -DE/DX = 0.0 ! ! D9 D(2,1,6,16) -77.3353 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -77.2399 -DE/DX = 0.0 ! ! D11 D(7,1,6,15) 44.2931 -DE/DX = 0.0 ! ! D12 D(7,1,6,16) 161.8259 -DE/DX = 0.0 ! ! D13 D(8,1,6,5) 165.6347 -DE/DX = 0.0 ! ! D14 D(8,1,6,15) -72.8323 -DE/DX = 0.0 ! ! D15 D(8,1,6,16) 44.7005 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 1.0333 -DE/DX = 0.0 ! ! D17 D(1,2,3,10) -179.8108 -DE/DX = 0.0 ! ! D18 D(9,2,3,4) -179.8276 -DE/DX = 0.0 ! ! D19 D(9,2,3,10) -0.6718 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -15.4008 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) -137.3051 -DE/DX = 0.0 ! ! D22 D(2,3,4,12) 106.0496 -DE/DX = 0.0 ! ! D23 D(10,3,4,5) 165.3987 -DE/DX = 0.0 ! ! D24 D(10,3,4,11) 43.4944 -DE/DX = 0.0 ! ! D25 D(10,3,4,12) -73.151 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) 43.6425 -DE/DX = 0.0 ! ! D27 D(3,4,5,13) -77.2807 -DE/DX = 0.0 ! ! D28 D(3,4,5,14) 165.1857 -DE/DX = 0.0 ! ! D29 D(11,4,5,6) 165.6709 -DE/DX = 0.0 ! ! D30 D(11,4,5,13) 44.7477 -DE/DX = 0.0 ! ! D31 D(11,4,5,14) -72.7859 -DE/DX = 0.0 ! ! D32 D(12,4,5,6) -77.1933 -DE/DX = 0.0 ! ! D33 D(12,4,5,13) 161.8835 -DE/DX = 0.0 ! ! D34 D(12,4,5,14) 44.3498 -DE/DX = 0.0 ! ! D35 D(4,5,6,1) -58.9055 -DE/DX = 0.0 ! ! D36 D(4,5,6,15) 179.6716 -DE/DX = 0.0 ! ! D37 D(4,5,6,16) 62.1043 -DE/DX = 0.0 ! ! D38 D(13,5,6,1) 62.1029 -DE/DX = 0.0 ! ! D39 D(13,5,6,15) -59.3199 -DE/DX = 0.0 ! ! D40 D(13,5,6,16) -176.8872 -DE/DX = 0.0 ! ! D41 D(14,5,6,1) 179.6645 -DE/DX = 0.0 ! ! D42 D(14,5,6,15) 58.2417 -DE/DX = 0.0 ! ! D43 D(14,5,6,16) -59.3256 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.367468 0.452145 1.252444 2 6 0 0.590408 -0.491610 0.412002 3 6 0 -0.745582 -0.529439 0.394016 4 6 0 -1.597102 0.383032 1.195797 5 6 0 -0.820012 1.087412 2.291874 6 6 0 0.516600 1.588841 1.786391 7 1 0 1.815537 -0.119388 2.110969 8 1 0 2.220179 0.873707 0.655855 9 1 0 1.189420 -1.184183 -0.199783 10 1 0 -1.287923 -1.246971 -0.241367 11 1 0 -2.443861 -0.195958 1.652409 12 1 0 -2.052274 1.145581 0.506052 13 1 0 -0.651018 0.377944 3.144124 14 1 0 -1.422324 1.947150 2.684666 15 1 0 1.063388 2.108561 2.615301 16 1 0 0.346196 2.341366 0.972251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483523 0.000000 3 C 2.483020 1.336647 0.000000 4 C 2.965917 2.482849 1.483422 0.000000 5 C 2.503806 2.831345 2.494316 1.517038 0.000000 6 C 1.516956 2.494528 2.831770 2.504099 1.514422 7 H 1.124491 2.127434 3.110530 3.568763 2.904343 8 H 1.122830 2.140025 3.291370 3.886378 3.459044 9 H 2.195047 1.101251 2.127328 3.488340 3.925088 10 H 3.488491 2.127344 1.101226 2.194981 3.476434 11 H 3.886675 3.291324 2.139840 1.122820 2.166297 12 H 3.568276 3.110147 2.127366 1.124461 2.170487 13 H 2.767353 3.124380 2.897477 2.165889 1.121710 14 H 3.474081 3.894052 3.440719 2.166504 1.120810 15 H 2.166462 3.440803 3.894294 3.474284 2.166690 16 H 2.165793 2.898150 3.125356 2.767933 2.161908 6 7 8 9 10 6 C 0.000000 7 H 2.170400 0.000000 8 H 2.166036 1.807576 0.000000 9 H 3.476670 2.620187 2.455502 0.000000 10 H 3.925549 4.054182 4.196315 2.478488 0.000000 11 H 3.459449 4.284695 4.887798 4.196181 2.455037 12 H 2.904283 4.374456 4.283714 4.053959 2.620530 13 H 2.161722 2.720044 3.831584 4.124217 3.808876 14 H 2.166728 3.883742 4.305367 4.994647 4.333836 15 H 1.120793 2.404961 2.588911 4.333906 4.994879 16 H 1.121675 3.083983 2.401237 3.809748 4.125455 11 12 13 14 15 11 H 0.000000 12 H 1.807541 0.000000 13 H 2.401845 3.084187 0.000000 14 H 2.588822 2.405349 1.807878 0.000000 15 H 4.305667 3.883762 2.492766 2.491913 0.000000 16 H 3.832107 2.720276 3.092975 2.493077 1.807809 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.478751 -0.054395 0.110010 2 6 0 0.664493 -1.292762 0.044652 3 6 0 -0.669168 -1.290488 -0.044599 4 6 0 -1.478965 -0.049340 -0.110336 5 6 0 -0.691396 1.179236 0.304080 6 6 0 0.695637 1.177102 -0.303874 7 1 0 1.852724 0.072388 1.162888 8 1 0 2.380846 -0.161265 -0.549953 9 1 0 1.232110 -2.235437 0.088567 10 1 0 -1.240081 -2.231168 -0.087943 11 1 0 -2.381776 -0.153211 0.549109 12 1 0 -1.851914 0.078873 -1.163371 13 1 0 -0.605513 1.207511 1.422140 14 1 0 -1.242209 2.102039 -0.014126 15 1 0 1.249531 2.097810 0.014994 16 1 0 0.610173 1.206343 -1.421906 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7996997 4.5948794 2.5875279 ********************************************************************** 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 -- -1.42256 -1.15707 -1.15633 -0.87485 -0.84281 Alpha occ. eigenvalues -- -0.66915 -0.62304 -0.56231 -0.53619 -0.51905 Alpha occ. eigenvalues -- -0.49395 -0.48215 -0.47904 -0.42095 -0.41426 Alpha occ. eigenvalues -- -0.40526 -0.34877 Alpha virt. eigenvalues -- 0.04878 0.14048 0.14081 0.14468 0.16219 Alpha virt. eigenvalues -- 0.16363 0.16450 0.16612 0.17092 0.17788 Alpha virt. eigenvalues -- 0.18073 0.18075 0.18836 0.19454 0.19774 Alpha virt. eigenvalues -- 0.21311 0.22305 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.129319 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.166064 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.166081 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.129315 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.154238 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.154240 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 0.913383 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.915047 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.880593 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.880586 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.915038 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.913371 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 0.919235 0.000000 0.000000 0.000000 14 H 0.000000 0.922136 0.000000 0.000000 15 H 0.000000 0.000000 0.922124 0.000000 16 H 0.000000 0.000000 0.000000 0.919231 Mulliken charges: 1 1 C -0.129319 2 C -0.166064 3 C -0.166081 4 C -0.129315 5 C -0.154238 6 C -0.154240 7 H 0.086617 8 H 0.084953 9 H 0.119407 10 H 0.119414 11 H 0.084962 12 H 0.086629 13 H 0.080765 14 H 0.077864 15 H 0.077876 16 H 0.080769 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042252 2 C -0.046657 3 C -0.046667 4 C 0.042276 5 C 0.004391 6 C 0.004406 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0005 Y= 0.1830 Z= 0.0002 Tot= 0.1830 N-N= 1.452602620710D+02 E-N=-2.460886204003D+02 KE=-2.164880745799D+01 1|1| IMPERIAL COLLEGE-CHWS-262|FOpt|RAM1|ZDO|C6H10|JRH111|31-Oct-2013| 0||# opt am1 geom=connectivity||jhCyclohexene_AM1||0,1|C,1.3674681468, 0.4521452337,1.2524438096|C,0.5904082602,-0.4916102591,0.412001716|C,- 0.745582217,-0.5294386132,0.394016115|C,-1.5971022006,0.3830319409,1.1 95797475|C,-0.8200116247,1.0874118665,2.2918741539|C,0.5165997245,1.58 88411752,1.7863911334|H,1.8155367825,-0.1193883341,2.1109685682|H,2.22 01786544,0.8737069431,0.6558546826|H,1.1894204169,-1.1841829764,-0.199 782741|H,-1.2879234832,-1.2469713162,-0.2413665722|H,-2.4438611728,-0. 1959579946,1.652409227|H,-2.0522739595,1.1455814901,0.5060519179|H,-0. 6510182146,0.3779436541,3.144123512|H,-1.4223244944,1.9471498594,2.684 6655256|H,1.0633882348,2.1085612151,2.6153006507|H,0.3461961167,2.3413 655955,0.9722509363||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0161948| RMSD=3.350e-009|RMSF=2.738e-005|Dipole=-0.002106,0.053844,0.0477567|PG =C01 [X(C6H10)]||@ BREAD HAS TO MOLD IN ORDER TO GET PENICILLIN. -- JERRY BOATZ Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 31 15:12:24 2013.