Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2276. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 16-Oct-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\but_opt_frez.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt=modredundant freq am1 geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 1/14=-1,18=120,19=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=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.40587 -0.50955 0.34825 C -0.54499 -1.55596 -0.25513 C 0.78517 -1.41334 -0.24696 C 1.3975 -0.20939 0.36587 H -2.45904 -0.60524 -0.02602 H -1.43446 -0.67192 1.46122 H -1.04539 -2.43456 -0.6841 H 1.46558 -2.1654 -0.66867 H 2.45125 -0.07891 0.0039 H 1.44735 -0.3647 1.47913 C 0.65575 1.72264 -0.13981 C -0.85393 1.56052 -0.15193 H 0.9804 2.11488 -1.14092 H 0.93934 2.50109 0.61729 H -1.30856 2.26247 0.59651 H -1.23828 1.87271 -1.16002 The following ModRedundant input section has been read: B 1 12 F B 4 11 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4833 estimate D2E/DX2 ! ! R2 R(1,5) 1.1218 estimate D2E/DX2 ! ! R3 R(1,6) 1.1251 estimate D2E/DX2 ! ! R4 R(1,12) 2.2 Frozen ! ! R5 R(2,3) 1.3378 estimate D2E/DX2 ! ! R6 R(2,7) 1.0983 estimate D2E/DX2 ! ! R7 R(3,4) 1.4832 estimate D2E/DX2 ! ! R8 R(3,8) 1.0984 estimate D2E/DX2 ! ! R9 R(4,9) 1.1218 estimate D2E/DX2 ! ! R10 R(4,10) 1.1251 estimate D2E/DX2 ! ! R11 R(4,11) 2.1304 Frozen ! ! R12 R(11,12) 1.5184 estimate D2E/DX2 ! ! R13 R(11,13) 1.1231 estimate D2E/DX2 ! ! R14 R(11,14) 1.1223 estimate D2E/DX2 ! ! R15 R(12,15) 1.1223 estimate D2E/DX2 ! ! R16 R(12,16) 1.1231 estimate D2E/DX2 ! ! A1 A(2,1,5) 110.4255 estimate D2E/DX2 ! ! A2 A(2,1,6) 108.3808 estimate D2E/DX2 ! ! A3 A(2,1,12) 115.1957 estimate D2E/DX2 ! ! A4 A(5,1,6) 107.0894 estimate D2E/DX2 ! ! A5 A(5,1,12) 103.8835 estimate D2E/DX2 ! ! A6 A(6,1,12) 111.5348 estimate D2E/DX2 ! ! A7 A(1,2,3) 119.9588 estimate D2E/DX2 ! ! A8 A(1,2,7) 117.3086 estimate D2E/DX2 ! ! A9 A(3,2,7) 122.7277 estimate D2E/DX2 ! ! A10 A(2,3,4) 119.9683 estimate D2E/DX2 ! ! A11 A(2,3,8) 122.7246 estimate D2E/DX2 ! ! A12 A(4,3,8) 117.302 estimate D2E/DX2 ! ! A13 A(3,4,9) 110.4188 estimate D2E/DX2 ! ! A14 A(3,4,10) 108.3638 estimate D2E/DX2 ! ! A15 A(3,4,11) 119.6243 estimate D2E/DX2 ! ! A16 A(9,4,10) 107.0797 estimate D2E/DX2 ! ! A17 A(9,4,11) 98.3361 estimate D2E/DX2 ! ! A18 A(10,4,11) 112.053 estimate D2E/DX2 ! ! A19 A(4,11,12) 104.5511 estimate D2E/DX2 ! ! A20 A(4,11,13) 115.3184 estimate D2E/DX2 ! ! A21 A(4,11,14) 112.3908 estimate D2E/DX2 ! ! A22 A(12,11,13) 108.5156 estimate D2E/DX2 ! ! A23 A(12,11,14) 109.3088 estimate D2E/DX2 ! ! A24 A(13,11,14) 106.6194 estimate D2E/DX2 ! ! A25 A(1,12,11) 110.3703 estimate D2E/DX2 ! ! A26 A(1,12,15) 109.5886 estimate D2E/DX2 ! ! A27 A(1,12,16) 112.3184 estimate D2E/DX2 ! ! A28 A(11,12,15) 109.3091 estimate D2E/DX2 ! ! A29 A(11,12,16) 108.526 estimate D2E/DX2 ! ! A30 A(15,12,16) 106.6236 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 161.5813 estimate D2E/DX2 ! ! D2 D(5,1,2,7) -19.1976 estimate D2E/DX2 ! ! D3 D(6,1,2,3) -81.4064 estimate D2E/DX2 ! ! D4 D(6,1,2,7) 97.8147 estimate D2E/DX2 ! ! D5 D(12,1,2,3) 44.312 estimate D2E/DX2 ! ! D6 D(12,1,2,7) -136.467 estimate D2E/DX2 ! ! D7 D(2,1,12,11) -40.3296 estimate D2E/DX2 ! ! D8 D(2,1,12,15) -160.7622 estimate D2E/DX2 ! ! D9 D(2,1,12,16) 80.9221 estimate D2E/DX2 ! ! D10 D(5,1,12,11) -161.232 estimate D2E/DX2 ! ! D11 D(5,1,12,15) 78.3354 estimate D2E/DX2 ! ! D12 D(5,1,12,16) -39.9802 estimate D2E/DX2 ! ! D13 D(6,1,12,11) 83.7464 estimate D2E/DX2 ! ! D14 D(6,1,12,15) -36.6861 estimate D2E/DX2 ! ! D15 D(6,1,12,16) -155.0018 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 0.0245 estimate D2E/DX2 ! ! D17 D(1,2,3,8) 179.1753 estimate D2E/DX2 ! ! D18 D(7,2,3,4) -179.1527 estimate D2E/DX2 ! ! D19 D(7,2,3,8) -0.002 estimate D2E/DX2 ! ! D20 D(2,3,4,9) -161.5464 estimate D2E/DX2 ! ! D21 D(2,3,4,10) 81.4667 estimate D2E/DX2 ! ! D22 D(2,3,4,11) -48.6136 estimate D2E/DX2 ! ! D23 D(8,3,4,9) 19.2577 estimate D2E/DX2 ! ! D24 D(8,3,4,10) -97.7292 estimate D2E/DX2 ! ! D25 D(8,3,4,11) 132.1904 estimate D2E/DX2 ! ! D26 D(3,4,11,12) 42.0688 estimate D2E/DX2 ! ! D27 D(3,4,11,13) -76.9928 estimate D2E/DX2 ! ! D28 D(3,4,11,14) 160.5201 estimate D2E/DX2 ! ! D29 D(9,4,11,12) 161.3403 estimate D2E/DX2 ! ! D30 D(9,4,11,13) 42.2787 estimate D2E/DX2 ! ! D31 D(9,4,11,14) -80.2084 estimate D2E/DX2 ! ! D32 D(10,4,11,12) -86.349 estimate D2E/DX2 ! ! D33 D(10,4,11,13) 154.5894 estimate D2E/DX2 ! ! D34 D(10,4,11,14) 32.1023 estimate D2E/DX2 ! ! D35 D(4,11,12,1) 0.1372 estimate D2E/DX2 ! ! D36 D(4,11,12,15) 120.7372 estimate D2E/DX2 ! ! D37 D(4,11,12,16) -123.3431 estimate D2E/DX2 ! ! D38 D(13,11,12,1) 123.7012 estimate D2E/DX2 ! ! D39 D(13,11,12,15) -115.6988 estimate D2E/DX2 ! ! D40 D(13,11,12,16) 0.2209 estimate D2E/DX2 ! ! D41 D(14,11,12,1) -120.39 estimate D2E/DX2 ! ! D42 D(14,11,12,15) 0.21 estimate D2E/DX2 ! ! D43 D(14,11,12,16) 116.1298 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 -1.405868 -0.509546 0.348247 2 6 0 -0.544994 -1.555956 -0.255131 3 6 0 0.785173 -1.413342 -0.246965 4 6 0 1.397502 -0.209385 0.365868 5 1 0 -2.459045 -0.605236 -0.026021 6 1 0 -1.434461 -0.671920 1.461217 7 1 0 -1.045391 -2.434559 -0.684098 8 1 0 1.465578 -2.165397 -0.668673 9 1 0 2.451250 -0.078905 0.003895 10 1 0 1.447349 -0.364696 1.479131 11 6 0 0.655752 1.722635 -0.139812 12 6 0 -0.853926 1.560523 -0.151926 13 1 0 0.980399 2.114880 -1.140917 14 1 0 0.939337 2.501086 0.617288 15 1 0 -1.308560 2.262466 0.596508 16 1 0 -1.238284 1.872714 -1.160018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483288 0.000000 3 C 2.443724 1.337816 0.000000 4 C 2.819448 2.443805 1.483248 0.000000 5 H 1.121790 2.149407 3.350642 3.896566 0.000000 6 H 1.125116 2.125682 2.897304 3.071439 1.807234 7 H 2.213900 1.098341 2.141246 3.467211 2.403727 8 H 3.467156 2.141223 1.098351 2.213797 4.271975 9 H 3.896331 3.350561 2.149294 1.121800 4.938513 10 H 3.072577 2.897620 2.125451 1.125149 4.193239 11 C 3.077517 3.493458 3.140476 2.130401 3.890230 12 C 2.200000 3.133454 3.396992 2.910260 2.698660 13 H 3.847011 4.072651 3.644944 2.801176 4.524577 14 H 3.825739 4.407261 4.011664 2.760395 4.648879 15 H 2.784808 3.986060 4.313553 3.672331 3.151963 16 H 2.824555 3.613205 3.965629 3.689286 2.986041 6 7 8 9 10 6 H 0.000000 7 H 2.803685 0.000000 8 H 3.895784 2.525401 0.000000 9 H 4.192160 4.271878 2.403612 0.000000 10 H 2.898196 3.895850 2.802841 1.807157 0.000000 11 C 3.558957 4.524644 4.006533 2.547550 2.757636 12 C 2.814792 4.034916 4.419232 3.692722 3.415068 13 H 4.513192 5.000991 4.333496 2.878662 3.637444 14 H 4.051555 5.476618 4.868952 3.052620 3.035384 15 H 3.061730 4.875577 5.376105 4.468712 3.908458 16 H 3.658486 4.337777 4.884530 4.333148 4.379925 11 12 13 14 15 11 C 0.000000 12 C 1.518406 0.000000 13 H 1.123149 2.156424 0.000000 14 H 1.122322 2.166136 1.800591 0.000000 15 H 2.166127 1.122306 2.877458 2.260622 0.000000 16 H 2.156552 1.123140 2.231941 2.880226 1.800620 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 -0.509546 1.405868 0.348247 2 6 0 -1.555956 0.544994 -0.255131 3 6 0 -1.413342 -0.785173 -0.246965 4 6 0 -0.209385 -1.397502 0.365868 5 1 0 -0.605236 2.459045 -0.026021 6 1 0 -0.671920 1.434461 1.461217 7 1 0 -2.434559 1.045391 -0.684098 8 1 0 -2.165397 -1.465578 -0.668673 9 1 0 -0.078905 -2.451250 0.003895 10 1 0 -0.364696 -1.447349 1.479131 11 6 0 1.722635 -0.655752 -0.139812 12 6 0 1.560523 0.853926 -0.151926 13 1 0 2.114880 -0.980399 -1.140917 14 1 0 2.501086 -0.939337 0.617288 15 1 0 2.262466 1.308560 0.596508 16 1 0 1.872714 1.238284 -1.160018 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5723785 3.0376865 2.0267801 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 137.1324605333 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) = 0.204464025112 A.U. after 13 cycles NFock= 12 Conv=0.68D-08 -V/T= 1.0097 ********************************************************************** 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 -- -1.31326 -1.14533 -1.06097 -0.89418 -0.79805 Alpha occ. eigenvalues -- -0.67283 -0.59775 -0.54954 -0.51122 -0.48863 Alpha occ. eigenvalues -- -0.48447 -0.47793 -0.44743 -0.42094 -0.39708 Alpha occ. eigenvalues -- -0.34379 -0.33233 Alpha virt. eigenvalues -- 0.02343 0.03052 0.07752 0.15096 0.15598 Alpha virt. eigenvalues -- 0.16209 0.17042 0.17089 0.17855 0.17919 Alpha virt. eigenvalues -- 0.17936 0.18057 0.18258 0.18843 0.19148 Alpha virt. eigenvalues -- 0.21060 0.22089 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.129654 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.162278 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.162829 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.121443 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.927448 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.906553 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.874731 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.873154 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.932658 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.904663 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.163125 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.159116 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 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.916508 0.000000 0.000000 0.000000 14 H 0.000000 0.919800 0.000000 0.000000 15 H 0.000000 0.000000 0.924579 0.000000 16 H 0.000000 0.000000 0.000000 0.921461 Mulliken charges: 1 1 C -0.129654 2 C -0.162278 3 C -0.162829 4 C -0.121443 5 H 0.072552 6 H 0.093447 7 H 0.125269 8 H 0.126846 9 H 0.067342 10 H 0.095337 11 C -0.163125 12 C -0.159116 13 H 0.083492 14 H 0.080200 15 H 0.075421 16 H 0.078539 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.036345 2 C -0.037009 3 C -0.035982 4 C 0.041237 11 C 0.000566 12 C -0.005157 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0624 Y= -0.0268 Z= 0.1226 Tot= 0.1402 N-N= 1.371324605333D+02 E-N=-2.309177807711D+02 KE=-2.106673970918D+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 -0.001865047 0.020845388 -0.017594580 2 6 -0.010530687 0.031192434 0.007456711 3 6 0.001499753 0.033815818 0.006261529 4 6 0.014040045 0.028074660 -0.018302615 5 1 0.010153473 0.013339112 -0.001613081 6 1 0.008638904 0.021673827 -0.009393744 7 1 -0.001239186 0.001104278 -0.001869803 8 1 0.001160830 0.001687403 -0.001575122 9 1 -0.010022193 0.006532117 -0.000576220 10 1 -0.012988711 0.019413212 -0.009479438 11 6 -0.037670928 -0.051663918 0.013898812 12 6 0.029195753 -0.033481475 0.011764466 13 1 0.010107604 -0.022820022 0.008615893 14 1 0.008656907 -0.022894718 0.002103434 15 1 -0.003788789 -0.023361900 0.001819445 16 1 -0.005347729 -0.023456218 0.008484312 ------------------------------------------------------------------- Cartesian Forces: Max 0.051663918 RMS 0.017682686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.091734345 RMS 0.017312286 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 --- 0.00377 0.00786 0.01481 0.01537 0.01992 Eigenvalues --- 0.02814 0.03389 0.04099 0.04356 0.04897 Eigenvalues --- 0.05399 0.05621 0.05750 0.07223 0.07347 Eigenvalues --- 0.07998 0.09734 0.10096 0.10447 0.12147 Eigenvalues --- 0.12518 0.15998 0.15999 0.19253 0.21002 Eigenvalues --- 0.21648 0.29819 0.31047 0.31051 0.31247 Eigenvalues --- 0.31247 0.31329 0.31331 0.31382 0.31383 Eigenvalues --- 0.32229 0.33852 0.33865 0.33866 0.55930 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.92697048D-02 EMin= 3.76804576D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.730 Iteration 1 RMS(Cart)= 0.05033552 RMS(Int)= 0.00240531 Iteration 2 RMS(Cart)= 0.00180120 RMS(Int)= 0.00172064 Iteration 3 RMS(Cart)= 0.00000388 RMS(Int)= 0.00172064 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00172064 Iteration 1 RMS(Cart)= 0.00007745 RMS(Int)= 0.00001662 Iteration 2 RMS(Cart)= 0.00000800 RMS(Int)= 0.00001750 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00001774 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00001777 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80301 -0.02768 0.00000 -0.05042 -0.05024 2.75277 R2 2.11988 -0.01013 0.00000 -0.02037 -0.02037 2.09950 R3 2.12616 -0.01264 0.00000 -0.02565 -0.02565 2.10051 R4 4.15740 -0.09173 0.00000 0.00000 0.00000 4.15740 R5 2.52811 0.00781 0.00000 0.01137 0.01210 2.54021 R6 2.07556 0.00041 0.00000 0.00077 0.00077 2.07634 R7 2.80293 -0.02825 0.00000 -0.05034 -0.04975 2.75318 R8 2.07558 0.00017 0.00000 0.00032 0.00032 2.07590 R9 2.11990 -0.00847 0.00000 -0.01703 -0.01703 2.10287 R10 2.12622 -0.01263 0.00000 -0.02564 -0.02564 2.10058 R11 4.02587 -0.09144 0.00000 0.00000 0.00000 4.02587 R12 2.86937 -0.03372 0.00000 -0.07344 -0.07417 2.79520 R13 2.12244 -0.01273 0.00000 -0.02569 -0.02569 2.09676 R14 2.12088 -0.01227 0.00000 -0.02471 -0.02471 2.09617 R15 2.12085 -0.01186 0.00000 -0.02389 -0.02389 2.09696 R16 2.12243 -0.01231 0.00000 -0.02483 -0.02483 2.09759 A1 1.92729 0.01172 0.00000 0.04911 0.04717 1.97446 A2 1.89160 0.01747 0.00000 0.06414 0.06035 1.95195 A3 2.01054 -0.01828 0.00000 -0.05139 -0.05131 1.95924 A4 1.86906 0.00464 0.00000 0.04235 0.03837 1.90743 A5 1.81311 -0.00398 0.00000 -0.03399 -0.03331 1.77980 A6 1.94665 -0.01073 0.00000 -0.06606 -0.06507 1.88158 A7 2.09368 0.00588 0.00000 0.02964 0.02979 2.12347 A8 2.04742 -0.00401 0.00000 -0.01858 -0.01866 2.02876 A9 2.14200 -0.00187 0.00000 -0.01104 -0.01112 2.13088 A10 2.09384 0.00556 0.00000 0.03037 0.03093 2.12477 A11 2.14195 -0.00127 0.00000 -0.00998 -0.01027 2.13167 A12 2.04731 -0.00428 0.00000 -0.02039 -0.02067 2.02664 A13 1.92717 0.00986 0.00000 0.04400 0.04260 1.96977 A14 1.89131 0.02006 0.00000 0.06534 0.06036 1.95167 A15 2.08784 -0.02301 0.00000 -0.06727 -0.06717 2.02067 A16 1.86889 0.00266 0.00000 0.03793 0.03529 1.90418 A17 1.71629 0.00220 0.00000 -0.00655 -0.00568 1.71061 A18 1.95569 -0.01071 0.00000 -0.06561 -0.06485 1.89084 A19 1.82476 0.01674 0.00000 0.03850 0.03909 1.86385 A20 2.01269 -0.01716 0.00000 -0.08562 -0.08727 1.92541 A21 1.96159 -0.01572 0.00000 -0.07612 -0.07768 1.88391 A22 1.89396 0.00389 0.00000 0.04751 0.04816 1.94211 A23 1.90780 0.00320 0.00000 0.04138 0.04255 1.95034 A24 1.86086 0.01023 0.00000 0.04363 0.03649 1.89735 A25 1.92632 0.00797 0.00000 0.00775 0.00727 1.93359 A26 1.91268 -0.01333 0.00000 -0.06859 -0.06873 1.84395 A27 1.96033 -0.01623 0.00000 -0.07832 -0.07816 1.88217 A28 1.90780 0.00657 0.00000 0.04838 0.04831 1.95611 A29 1.89414 0.00803 0.00000 0.05447 0.05365 1.94778 A30 1.86093 0.00759 0.00000 0.04128 0.03488 1.89581 D1 2.82013 -0.00921 0.00000 -0.03635 -0.03786 2.78227 D2 -0.33506 -0.00857 0.00000 -0.03502 -0.03703 -0.37209 D3 -1.42081 0.01325 0.00000 0.08006 0.08280 -1.33801 D4 1.70719 0.01389 0.00000 0.08139 0.08363 1.79082 D5 0.77339 -0.00044 0.00000 0.00601 0.00621 0.77960 D6 -2.38180 0.00020 0.00000 0.00733 0.00704 -2.37476 D7 -0.70389 0.00028 0.00000 0.00458 0.00501 -0.69888 D8 -2.80583 -0.00435 0.00000 -0.01638 -0.01521 -2.82104 D9 1.41236 0.00508 0.00000 0.02618 0.02503 1.43738 D10 -2.81403 -0.00110 0.00000 -0.00354 -0.00325 -2.81728 D11 1.36721 -0.00574 0.00000 -0.02450 -0.02347 1.34374 D12 -0.69779 0.00370 0.00000 0.01807 0.01677 -0.68102 D13 1.46165 0.00057 0.00000 -0.00409 -0.00305 1.45860 D14 -0.64029 -0.00406 0.00000 -0.02505 -0.02326 -0.66356 D15 -2.70529 0.00537 0.00000 0.01751 0.01697 -2.68832 D16 0.00043 0.00136 0.00000 0.00250 0.00214 0.00257 D17 3.12720 0.00126 0.00000 0.00190 0.00116 3.12836 D18 -3.12680 0.00070 0.00000 0.00113 0.00129 -3.12551 D19 -0.00003 0.00059 0.00000 0.00053 0.00032 0.00029 D20 -2.81952 0.00752 0.00000 0.02646 0.02772 -2.79179 D21 1.42186 -0.01299 0.00000 -0.08235 -0.08526 1.33660 D22 -0.84847 0.00322 0.00000 0.00855 0.00813 -0.84034 D23 0.33611 0.00760 0.00000 0.02697 0.02859 0.36470 D24 -1.70570 -0.01292 0.00000 -0.08184 -0.08440 -1.79010 D25 2.30716 0.00330 0.00000 0.00905 0.00899 2.31615 D26 0.73424 -0.00187 0.00000 -0.01540 -0.01513 0.71911 D27 -1.34378 -0.00856 0.00000 -0.05276 -0.04993 -1.39371 D28 2.80160 0.00402 0.00000 0.01821 0.01707 2.81868 D29 2.81592 0.00086 0.00000 0.00201 0.00176 2.81768 D30 0.73790 -0.00583 0.00000 -0.03535 -0.03304 0.70486 D31 -1.39990 0.00675 0.00000 0.03562 0.03396 -1.36594 D32 -1.50707 0.00147 0.00000 0.02018 0.01821 -1.48887 D33 2.69809 -0.00522 0.00000 -0.01718 -0.01660 2.68149 D34 0.56029 0.00736 0.00000 0.05379 0.05041 0.61070 D35 0.00239 -0.00073 0.00000 -0.00051 -0.00040 0.00200 D36 2.10726 -0.00803 0.00000 -0.04962 -0.05044 2.05682 D37 -2.15274 0.00901 0.00000 0.05589 0.05719 -2.09556 D38 2.15899 -0.00932 0.00000 -0.05425 -0.05483 2.10416 D39 -2.01933 -0.01662 0.00000 -0.10336 -0.10488 -2.12420 D40 0.00386 0.00042 0.00000 0.00214 0.00275 0.00661 D41 -2.10120 0.00675 0.00000 0.04637 0.04679 -2.05441 D42 0.00367 -0.00056 0.00000 -0.00274 -0.00326 0.00041 D43 2.02685 0.01648 0.00000 0.10276 0.10437 2.13122 Item Value Threshold Converged? Maximum Force 0.036191 0.000450 NO RMS Force 0.010593 0.000300 NO Maximum Displacement 0.189299 0.001800 NO RMS Displacement 0.050320 0.001200 NO Predicted change in Energy=-2.692135D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.426785 -0.516631 0.354510 2 6 0 -0.549399 -1.505733 -0.256925 3 6 0 0.787326 -1.364197 -0.248938 4 6 0 1.432790 -0.216152 0.373949 5 1 0 -2.468754 -0.561506 -0.028410 6 1 0 -1.438787 -0.603306 1.462603 7 1 0 -1.041484 -2.376417 -0.711912 8 1 0 1.456708 -2.111194 -0.696898 9 1 0 2.470032 -0.051206 0.006222 10 1 0 1.449073 -0.302161 1.482077 11 6 0 0.629532 1.689257 -0.138687 12 6 0 -0.842279 1.542702 -0.152936 13 1 0 1.011312 2.014708 -1.128354 14 1 0 0.962564 2.418044 0.628373 15 1 0 -1.333061 2.188421 0.604386 16 1 0 -1.266977 1.780731 -1.150468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456702 0.000000 3 C 2.446386 1.344221 0.000000 4 C 2.875384 2.447466 1.456921 0.000000 5 H 1.111010 2.151211 3.360805 3.937412 0.000000 6 H 1.111543 2.135922 2.909280 3.095322 1.812650 7 H 2.178191 1.098750 2.140907 3.459461 2.407941 8 H 3.458702 2.141173 1.098519 2.176802 4.272899 9 H 3.939937 3.361823 2.149547 1.112790 4.965201 10 H 3.096443 2.909742 2.135941 1.111581 4.206923 11 C 3.055753 3.407612 3.059516 2.130401 3.831119 12 C 2.200000 3.064236 3.333900 2.923545 2.662446 13 H 3.814561 3.948253 3.498648 2.722369 4.467394 14 H 3.794246 4.297186 3.886609 2.687905 4.591626 15 H 2.718184 3.873338 4.224370 3.672194 3.041763 16 H 2.751067 3.480543 3.863093 3.687836 2.861705 6 7 8 9 10 6 H 0.000000 7 H 2.833776 0.000000 8 H 3.914213 2.512276 0.000000 9 H 4.207699 4.272361 2.400991 0.000000 10 H 2.903585 3.913949 2.832065 1.812039 0.000000 11 C 3.478207 4.432898 3.929281 2.537253 2.695231 12 C 2.751571 3.963790 4.351113 3.679303 3.365572 13 H 4.423804 4.865117 4.172241 2.771845 3.517651 14 H 3.948542 5.366510 4.744947 2.959176 2.892234 15 H 2.922577 4.759769 5.287990 4.453902 3.835832 16 H 3.541369 4.186294 4.771924 4.319625 4.318062 11 12 13 14 15 11 C 0.000000 12 C 1.479158 0.000000 13 H 1.109556 2.147097 0.000000 14 H 1.109244 2.152702 1.803093 0.000000 15 H 2.157103 1.109665 2.920385 2.307206 0.000000 16 H 2.151467 1.109998 2.290378 2.922549 1.802800 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 -0.515983 1.427056 0.357573 2 6 0 -1.509443 0.552520 -0.250872 3 6 0 -1.370561 -0.784496 -0.245371 4 6 0 -0.221170 -1.433140 0.371704 5 1 0 -0.560397 2.469655 -0.023686 6 1 0 -0.597909 1.437663 1.466041 7 1 0 -2.381069 1.046991 -0.701447 8 1 0 -2.120804 -1.451745 -0.691081 9 1 0 -0.059877 -2.470188 0.001817 10 1 0 -0.302486 -1.450820 1.480165 11 6 0 1.683647 -0.632974 -0.147925 12 6 0 1.539989 0.839145 -0.159477 13 1 0 2.004107 -1.014003 -1.139508 14 1 0 2.415027 -0.968552 0.615549 15 1 0 2.189916 1.327561 0.595773 16 1 0 1.774616 1.264778 -1.157416 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4933146 3.1782476 2.0753461 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 137.9295837466 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: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\but_opt_frez.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000866 -0.001543 0.000588 Ang= -0.21 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) = 0.173954364264 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 1.0082 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 0.002965726 0.036345807 -0.015795584 2 6 -0.003320936 0.018481020 0.005266541 3 6 -0.002249253 0.019093998 0.004542178 4 6 0.002174292 0.041303775 -0.016977560 5 1 0.005229157 0.008581357 -0.002140465 6 1 0.007592226 0.016634030 -0.004191948 7 1 0.000019749 -0.000179748 -0.004155058 8 1 0.000149297 -0.000201588 -0.003933009 9 1 -0.005439209 0.004190820 -0.001061012 10 1 -0.010837875 0.014494131 -0.004113734 11 6 -0.015895353 -0.052418926 0.014470079 12 6 0.012067949 -0.041160491 0.012679146 13 1 0.008545745 -0.016670329 0.002716692 14 1 0.007488208 -0.015029288 0.005100088 15 1 -0.003888824 -0.015942263 0.004668553 16 1 -0.004600900 -0.017522305 0.002925092 ------------------------------------------------------------------- Cartesian Forces: Max 0.052418926 RMS 0.015636746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.083535487 RMS 0.014285698 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= -3.05D-02 DEPred=-2.69D-02 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 4.04D-01 DXNew= 5.0454D-01 1.2129D+00 Trust test= 1.13D+00 RLast= 4.04D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.591 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.09776625 RMS(Int)= 0.01229948 Iteration 2 RMS(Cart)= 0.00703801 RMS(Int)= 0.01045860 Iteration 3 RMS(Cart)= 0.00007750 RMS(Int)= 0.01045839 Iteration 4 RMS(Cart)= 0.00000178 RMS(Int)= 0.01045839 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.01045839 Iteration 1 RMS(Cart)= 0.00047648 RMS(Int)= 0.00009962 Iteration 2 RMS(Cart)= 0.00004744 RMS(Int)= 0.00010459 Iteration 3 RMS(Cart)= 0.00000581 RMS(Int)= 0.00010584 Iteration 4 RMS(Cart)= 0.00000071 RMS(Int)= 0.00010601 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75277 -0.01346 -0.10048 0.00000 -0.09945 2.65332 R2 2.09950 -0.00451 -0.04074 0.00000 -0.04074 2.05876 R3 2.10051 -0.00556 -0.05130 0.00000 -0.05130 2.04921 R4 4.15740 -0.08354 0.00000 0.00000 0.00000 4.15740 R5 2.54021 0.00247 0.02421 0.00000 0.02803 2.56824 R6 2.07634 0.00185 0.00155 0.00000 0.00155 2.07789 R7 2.75318 -0.01304 -0.09950 0.00000 -0.09614 2.65704 R8 2.07590 0.00183 0.00063 0.00000 0.00063 2.07653 R9 2.10287 -0.00410 -0.03406 0.00000 -0.03406 2.06881 R10 2.10058 -0.00538 -0.05128 0.00000 -0.05128 2.04930 R11 4.02587 -0.08283 0.00000 0.00000 0.00000 4.02587 R12 2.79520 -0.01897 -0.14834 0.00000 -0.15211 2.64309 R13 2.09676 -0.00437 -0.05138 0.00000 -0.05138 2.04538 R14 2.09617 -0.00410 -0.04943 0.00000 -0.04943 2.04674 R15 2.09696 -0.00437 -0.04778 0.00000 -0.04778 2.04919 R16 2.09759 -0.00463 -0.04967 0.00000 -0.04967 2.04792 A1 1.97446 0.00677 0.09434 0.00000 0.08000 2.05446 A2 1.95195 0.01179 0.12070 0.00000 0.09473 2.04668 A3 1.95924 -0.01246 -0.10262 0.00000 -0.09982 1.85942 A4 1.90743 0.00291 0.07674 0.00000 0.05321 1.96065 A5 1.77980 -0.00218 -0.06662 0.00000 -0.06124 1.71856 A6 1.88158 -0.00874 -0.13015 0.00000 -0.12285 1.75873 A7 2.12347 0.00300 0.05959 0.00000 0.05870 2.18217 A8 2.02876 -0.00027 -0.03732 0.00000 -0.03690 1.99186 A9 2.13088 -0.00272 -0.02224 0.00000 -0.02181 2.10907 A10 2.12477 0.00282 0.06186 0.00000 0.06336 2.18813 A11 2.13167 -0.00251 -0.02055 0.00000 -0.02137 2.11031 A12 2.02664 -0.00030 -0.04133 0.00000 -0.04204 1.98460 A13 1.96977 0.00578 0.08521 0.00000 0.07479 2.04457 A14 1.95167 0.01318 0.12072 0.00000 0.08777 2.03943 A15 2.02067 -0.01596 -0.13433 0.00000 -0.12992 1.89075 A16 1.90418 0.00174 0.07058 0.00000 0.05538 1.95957 A17 1.71061 0.00240 -0.01136 0.00000 -0.00706 1.70355 A18 1.89084 -0.00859 -0.12971 0.00000 -0.12367 1.76717 A19 1.86385 0.01298 0.07817 0.00000 0.07871 1.94256 A20 1.92541 -0.01424 -0.17454 0.00000 -0.17892 1.74649 A21 1.88391 -0.01312 -0.15535 0.00000 -0.15960 1.72431 A22 1.94211 0.00400 0.09632 0.00000 0.09615 2.03826 A23 1.95034 0.00302 0.08509 0.00000 0.08800 2.03835 A24 1.89735 0.00637 0.07298 0.00000 0.02733 1.92468 A25 1.93359 0.00635 0.01453 0.00000 0.01215 1.94574 A26 1.84395 -0.01077 -0.13746 0.00000 -0.13468 1.70927 A27 1.88217 -0.01275 -0.15632 0.00000 -0.15184 1.73032 A28 1.95611 0.00479 0.09662 0.00000 0.09196 2.04807 A29 1.94778 0.00617 0.10730 0.00000 0.09811 2.04589 A30 1.89581 0.00465 0.06976 0.00000 0.03108 1.92689 D1 2.78227 -0.00720 -0.07572 0.00000 -0.08288 2.69938 D2 -0.37209 -0.00613 -0.07406 0.00000 -0.08374 -0.45584 D3 -1.33801 0.01113 0.16561 0.00000 0.17863 -1.15938 D4 1.79082 0.01221 0.16727 0.00000 0.17777 1.96859 D5 0.77960 -0.00062 0.01242 0.00000 0.01327 0.79287 D6 -2.37476 0.00046 0.01408 0.00000 0.01242 -2.36234 D7 -0.69888 -0.00038 0.01001 0.00000 0.01196 -0.68692 D8 -2.82104 -0.00309 -0.03041 0.00000 -0.02297 -2.84401 D9 1.43738 0.00287 0.05005 0.00000 0.04235 1.47973 D10 -2.81728 -0.00091 -0.00651 0.00000 -0.00450 -2.82179 D11 1.34374 -0.00361 -0.04693 0.00000 -0.03943 1.30431 D12 -0.68102 0.00235 0.03353 0.00000 0.02589 -0.65513 D13 1.45860 0.00018 -0.00610 0.00000 -0.00082 1.45778 D14 -0.66356 -0.00252 -0.04653 0.00000 -0.03575 -0.69930 D15 -2.68832 0.00344 0.03394 0.00000 0.02958 -2.65875 D16 0.00257 0.00076 0.00428 0.00000 0.00221 0.00478 D17 3.12836 0.00149 0.00233 0.00000 -0.00172 3.12665 D18 -3.12551 -0.00040 0.00259 0.00000 0.00318 -3.12233 D19 0.00029 0.00033 0.00064 0.00000 -0.00075 -0.00046 D20 -2.79179 0.00594 0.05545 0.00000 0.06080 -2.73099 D21 1.33660 -0.01090 -0.17053 0.00000 -0.18384 1.15276 D22 -0.84034 0.00268 0.01626 0.00000 0.01283 -0.82751 D23 0.36470 0.00527 0.05717 0.00000 0.06439 0.42908 D24 -1.79010 -0.01157 -0.16880 0.00000 -0.18025 -1.97035 D25 2.31615 0.00201 0.01799 0.00000 0.01641 2.33256 D26 0.71911 -0.00060 -0.03025 0.00000 -0.02795 0.69117 D27 -1.39371 -0.00522 -0.09986 0.00000 -0.08084 -1.47455 D28 2.81868 0.00306 0.03415 0.00000 0.02545 2.84413 D29 2.81768 0.00077 0.00353 0.00000 0.00188 2.81956 D30 0.70486 -0.00386 -0.06609 0.00000 -0.05101 0.65384 D31 -1.36594 0.00442 0.06793 0.00000 0.05528 -1.31066 D32 -1.48887 0.00114 0.03641 0.00000 0.02561 -1.46326 D33 2.68149 -0.00348 -0.03320 0.00000 -0.02729 2.65420 D34 0.61070 0.00480 0.10081 0.00000 0.07900 0.68970 D35 0.00200 -0.00046 -0.00079 0.00000 -0.00018 0.00182 D36 2.05682 -0.00674 -0.10088 0.00000 -0.10463 1.95219 D37 -2.09556 0.00724 0.11437 0.00000 0.12114 -1.97442 D38 2.10416 -0.00734 -0.10966 0.00000 -0.11242 1.99174 D39 -2.12420 -0.01362 -0.20975 0.00000 -0.21686 -2.34106 D40 0.00661 0.00036 0.00550 0.00000 0.00890 0.01551 D41 -2.05441 0.00582 0.09357 0.00000 0.09487 -1.95955 D42 0.00041 -0.00045 -0.00652 0.00000 -0.00958 -0.00917 D43 2.13122 0.01353 0.20874 0.00000 0.21619 2.34741 Item Value Threshold Converged? Maximum Force 0.021495 0.000450 NO RMS Force 0.006939 0.000300 NO Maximum Displacement 0.372458 0.001800 NO RMS Displacement 0.097384 0.001200 NO Predicted change in Energy=-2.907136D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.465705 -0.527896 0.364707 2 6 0 -0.559995 -1.405023 -0.253171 3 6 0 0.791673 -1.263749 -0.245081 4 6 0 1.497571 -0.223893 0.385297 5 1 0 -2.478286 -0.481248 -0.034543 6 1 0 -1.446927 -0.476170 1.447707 7 1 0 -1.034412 -2.259932 -0.756275 8 1 0 1.439226 -2.000506 -0.740406 9 1 0 2.499311 0.001642 0.005601 10 1 0 1.450153 -0.185778 1.468032 11 6 0 0.575503 1.624388 -0.136481 12 6 0 -0.818294 1.509350 -0.155373 13 1 0 1.061845 1.817611 -1.083930 14 1 0 1.003400 2.247695 0.639064 15 1 0 -1.372507 2.042312 0.609275 16 1 0 -1.310746 1.606557 -1.115831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404078 0.000000 3 C 2.451342 1.359055 0.000000 4 C 2.978900 2.456886 1.406047 0.000000 5 H 1.089449 2.140326 3.368867 4.006238 0.000000 6 H 1.084397 2.131291 2.914986 3.140451 1.805766 7 H 2.107738 1.099570 2.142029 3.443774 2.401954 8 H 3.439255 2.142167 1.098855 2.104035 4.260667 9 H 4.016306 3.377132 2.140113 1.094768 5.001126 10 H 3.136335 2.913726 2.128468 1.084444 4.216358 11 C 3.008330 3.237330 2.898252 2.130401 3.710758 12 C 2.200000 2.927431 3.207822 2.942735 2.594736 13 H 3.740115 3.702147 3.204909 2.552690 4.349539 14 H 3.725004 4.072178 3.627228 2.533249 4.474708 15 H 2.583500 3.645286 4.042727 3.663769 2.829418 16 H 2.602287 3.221401 3.662926 3.672953 2.625121 6 7 8 9 10 6 H 0.000000 7 H 2.865224 0.000000 8 H 3.929544 2.487255 0.000000 9 H 4.228566 4.264079 2.385143 0.000000 10 H 2.911669 3.927178 2.858419 1.809575 0.000000 11 C 3.318466 4.250166 3.774997 2.520819 2.572193 12 C 2.628181 3.822993 4.213995 3.647684 3.264163 13 H 4.238461 4.596521 3.852070 2.559517 3.267547 14 H 3.751992 5.139878 4.487772 2.771963 2.609323 15 H 2.655420 4.526404 5.106061 4.418114 3.697196 16 H 3.305756 3.892990 4.551285 4.283678 4.184660 11 12 13 14 15 11 C 0.000000 12 C 1.398663 0.000000 13 H 1.082369 2.119473 0.000000 14 H 1.083087 2.120106 1.776822 0.000000 15 H 2.127335 1.084383 2.973803 2.384953 0.000000 16 H 2.125413 1.083715 2.382174 2.974220 1.780362 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 -0.526493 1.466577 0.372078 2 6 0 -1.416746 0.569387 -0.239424 3 6 0 -1.284793 -0.783246 -0.238129 4 6 0 -0.242892 -1.498787 0.377837 5 1 0 -0.477269 2.480374 -0.023764 6 1 0 -0.462801 1.443184 1.454350 7 1 0 -2.273903 1.051676 -0.731088 8 1 0 -2.031524 -1.423739 -0.727663 9 1 0 -0.028585 -2.500560 -0.008220 10 1 0 -0.192352 -1.455892 1.460252 11 6 0 1.605811 -0.587467 -0.161052 12 6 0 1.500264 0.807154 -0.173280 13 1 0 1.785049 -1.071403 -1.112473 14 1 0 2.234754 -1.022708 0.605808 15 1 0 2.045577 1.354660 0.587481 16 1 0 1.590154 1.302697 -1.132861 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3696735 3.4921855 2.1751709 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 139.7337547728 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: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\but_opt_frez.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.001580 -0.002772 0.001532 Ang= -0.41 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) = 0.145288490396 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 1.0068 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 0.006204742 0.047509106 -0.008803987 2 6 0.008650266 -0.007096172 -0.001315544 3 6 -0.006465000 -0.009490162 -0.001259456 4 6 -0.010562708 0.047033180 -0.010600753 5 1 -0.007719340 0.001221493 -0.004781974 6 1 0.006767508 0.012902757 0.010979349 7 1 0.002710639 -0.001728264 -0.010253645 8 1 -0.002165254 -0.002971270 -0.010329821 9 1 0.005359540 0.001274213 -0.003010314 10 1 -0.008593101 0.010800063 0.011422389 11 6 0.024918319 -0.038539758 0.012282304 12 6 -0.022504979 -0.040791349 0.011242961 13 1 0.010009496 -0.007837965 -0.014280854 14 1 0.008665475 0.000229863 0.016425593 15 1 -0.007929073 -0.002543442 0.015142173 16 1 -0.007346532 -0.009972295 -0.012858421 ------------------------------------------------------------------- Cartesian Forces: Max 0.047509106 RMS 0.015787770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055713340 RMS 0.010355195 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 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00381 0.00844 0.01491 0.01634 0.01978 Eigenvalues --- 0.02926 0.03193 0.03766 0.04173 0.04635 Eigenvalues --- 0.05162 0.05728 0.05973 0.07356 0.07370 Eigenvalues --- 0.08319 0.08496 0.08525 0.08731 0.10910 Eigenvalues --- 0.11739 0.15997 0.16123 0.19816 0.20633 Eigenvalues --- 0.20862 0.29592 0.31049 0.31094 0.31247 Eigenvalues --- 0.31288 0.31330 0.31362 0.31382 0.32464 Eigenvalues --- 0.32491 0.33761 0.33866 0.38044 0.55272 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.41489344D-02 EMin= 3.81066688D-03 Quartic linear search produced a step of 0.22052. Iteration 1 RMS(Cart)= 0.07538128 RMS(Int)= 0.00657646 Iteration 2 RMS(Cart)= 0.00463370 RMS(Int)= 0.00439902 Iteration 3 RMS(Cart)= 0.00002791 RMS(Int)= 0.00439892 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00439892 Iteration 1 RMS(Cart)= 0.00013640 RMS(Int)= 0.00002165 Iteration 2 RMS(Cart)= 0.00000953 RMS(Int)= 0.00002258 Iteration 3 RMS(Cart)= 0.00000114 RMS(Int)= 0.00002281 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00002283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65332 0.01685 -0.02193 0.04331 0.02200 2.67532 R2 2.05876 0.00898 -0.00899 0.02598 0.01700 2.07575 R3 2.04921 0.01170 -0.01131 0.03434 0.02302 2.07224 R4 4.15740 -0.05571 0.00000 0.00000 0.00000 4.15740 R5 2.56824 -0.00232 0.00618 -0.00202 0.00566 2.57390 R6 2.07789 0.00487 0.00034 0.01447 0.01481 2.09270 R7 2.65704 0.01716 -0.02120 0.04431 0.02423 2.68127 R8 2.07653 0.00537 0.00014 0.01591 0.01605 2.09259 R9 2.06881 0.00621 -0.00751 0.01760 0.01009 2.07890 R10 2.04930 0.01216 -0.01131 0.03582 0.02451 2.07381 R11 4.02587 -0.05330 0.00000 0.00000 0.00000 4.02587 R12 2.64309 0.02344 -0.03354 0.06662 0.03160 2.67469 R13 2.04538 0.01560 -0.01133 0.04653 0.03520 2.08058 R14 2.04674 0.01532 -0.01090 0.04563 0.03473 2.08147 R15 2.04919 0.01348 -0.01054 0.03989 0.02936 2.07854 R16 2.04792 0.01384 -0.01095 0.04103 0.03008 2.07801 A1 2.05446 -0.00054 0.01764 0.00502 0.01654 2.07100 A2 2.04668 0.00527 0.02089 0.04934 0.05824 2.10491 A3 1.85942 -0.00159 -0.02201 -0.02672 -0.04769 1.81173 A4 1.96065 0.00177 0.01174 0.03322 0.03478 1.99543 A5 1.71856 -0.00059 -0.01350 -0.02240 -0.03479 1.68377 A6 1.75873 -0.00757 -0.02709 -0.08061 -0.10391 1.65482 A7 2.18217 -0.00179 0.01295 -0.00148 0.00973 2.19191 A8 1.99186 0.00698 -0.00814 0.03597 0.02812 2.01998 A9 2.10907 -0.00517 -0.00481 -0.03388 -0.03835 2.07072 A10 2.18813 -0.00261 0.01397 -0.00473 0.00800 2.19613 A11 2.11031 -0.00518 -0.00471 -0.03447 -0.03911 2.07119 A12 1.98460 0.00782 -0.00927 0.04007 0.03078 2.01538 A13 2.04457 -0.00063 0.01649 0.00384 0.01591 2.06048 A14 2.03943 0.00557 0.01935 0.04892 0.05539 2.09482 A15 1.89075 -0.00244 -0.02865 -0.02982 -0.05691 1.83385 A16 1.95957 0.00136 0.01221 0.02902 0.03443 1.99399 A17 1.70355 0.00067 -0.00156 -0.01104 -0.01189 1.69165 A18 1.76717 -0.00732 -0.02727 -0.07573 -0.09991 1.66726 A19 1.94256 0.00358 0.01736 0.00116 0.01797 1.96054 A20 1.74649 -0.00679 -0.03946 -0.07230 -0.10990 1.63659 A21 1.72431 -0.00618 -0.03520 -0.07249 -0.10629 1.61802 A22 2.03826 0.00301 0.02120 0.03973 0.05652 2.09479 A23 2.03835 0.00126 0.01941 0.02129 0.03794 2.07629 A24 1.92468 0.00235 0.00603 0.04552 0.03217 1.95685 A25 1.94574 0.00276 0.00268 -0.00938 -0.00740 1.93834 A26 1.70927 -0.00594 -0.02970 -0.07095 -0.09795 1.61132 A27 1.73032 -0.00651 -0.03348 -0.07107 -0.10090 1.62943 A28 2.04807 0.00136 0.02028 0.02208 0.03675 2.08482 A29 2.04589 0.00308 0.02164 0.04140 0.05557 2.10146 A30 1.92689 0.00223 0.00685 0.04613 0.03569 1.96258 D1 2.69938 -0.00195 -0.01828 0.00687 -0.01348 2.68590 D2 -0.45584 0.00012 -0.01847 0.05806 0.03735 -0.41848 D3 -1.15938 0.00780 0.03939 0.14182 0.18557 -0.97381 D4 1.96859 0.00986 0.03920 0.19301 0.23640 2.20499 D5 0.79287 0.00010 0.00293 0.04965 0.05238 0.84525 D6 -2.36234 0.00217 0.00274 0.10084 0.10321 -2.25913 D7 -0.68692 -0.00214 0.00264 -0.03723 -0.03393 -0.72086 D8 -2.84401 -0.00154 -0.00507 -0.01867 -0.02155 -2.86556 D9 1.47973 -0.00107 0.00934 -0.03468 -0.02831 1.45142 D10 -2.82179 -0.00071 -0.00099 -0.02307 -0.02248 -2.84426 D11 1.30431 -0.00011 -0.00870 -0.00451 -0.01010 1.29422 D12 -0.65513 0.00036 0.00571 -0.02052 -0.01686 -0.67199 D13 1.45778 -0.00049 -0.00018 -0.03137 -0.02934 1.42845 D14 -0.69930 0.00011 -0.00788 -0.01281 -0.01696 -0.71626 D15 -2.65875 0.00058 0.00652 -0.02882 -0.02372 -2.68246 D16 0.00478 0.00005 0.00049 -0.00393 -0.00368 0.00110 D17 3.12665 0.00239 -0.00038 0.05365 0.05096 -3.10558 D18 -3.12233 -0.00224 0.00070 -0.05887 -0.05636 3.10450 D19 -0.00046 0.00010 -0.00016 -0.00128 -0.00172 -0.00218 D20 -2.73099 0.00167 0.01341 -0.01142 0.00357 -2.72742 D21 1.15276 -0.00714 -0.04054 -0.13062 -0.17531 0.97745 D22 -0.82751 0.00056 0.00283 -0.04269 -0.04010 -0.86761 D23 0.42908 -0.00040 0.01420 -0.06468 -0.04884 0.38024 D24 -1.97035 -0.00921 -0.03975 -0.18387 -0.22773 -2.19808 D25 2.33256 -0.00151 0.00362 -0.09595 -0.09251 2.24005 D26 0.69117 0.00209 -0.00616 0.03612 0.03032 0.72149 D27 -1.47455 0.00086 -0.01783 0.03161 0.01979 -1.45476 D28 2.84413 0.00163 0.00561 0.02012 0.02275 2.86688 D29 2.81956 0.00081 0.00042 0.02431 0.02354 2.84311 D30 0.65384 -0.00042 -0.01125 0.01980 0.01301 0.66685 D31 -1.31066 0.00035 0.01219 0.00832 0.01597 -1.29469 D32 -1.46326 0.00068 0.00565 0.03359 0.03557 -1.42769 D33 2.65420 -0.00055 -0.00602 0.02908 0.02504 2.67924 D34 0.68970 0.00022 0.01742 0.01759 0.02799 0.71769 D35 0.00182 0.00001 -0.00004 -0.00039 -0.00043 0.00139 D36 1.95219 -0.00482 -0.02307 -0.08470 -0.10946 1.84274 D37 -1.97442 0.00446 0.02671 0.07184 0.10163 -1.87279 D38 1.99174 -0.00423 -0.02479 -0.06736 -0.09441 1.89733 D39 -2.34106 -0.00907 -0.04782 -0.15167 -0.20344 -2.54450 D40 0.01551 0.00021 0.00196 0.00487 0.00764 0.02315 D41 -1.95955 0.00463 0.02092 0.07853 0.10044 -1.85911 D42 -0.00917 -0.00021 -0.00211 -0.00578 -0.00859 -0.01775 D43 2.34741 0.00907 0.04767 0.15077 0.20250 2.54990 Item Value Threshold Converged? Maximum Force 0.021378 0.000450 NO RMS Force 0.006357 0.000300 NO Maximum Displacement 0.258389 0.001800 NO RMS Displacement 0.076570 0.001200 NO Predicted change in Energy=-1.687468D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.480389 -0.528126 0.399826 2 6 0 -0.560657 -1.376115 -0.262948 3 6 0 0.794223 -1.236821 -0.254097 4 6 0 1.520348 -0.221126 0.419918 5 1 0 -2.501898 -0.447285 0.004152 6 1 0 -1.398498 -0.350653 1.478847 7 1 0 -1.006190 -2.195341 -0.860212 8 1 0 1.405322 -1.948474 -0.842595 9 1 0 2.526005 0.028148 0.050115 10 1 0 1.388526 -0.076365 1.499725 11 6 0 0.578258 1.603238 -0.148209 12 6 0 -0.832876 1.495785 -0.169832 13 1 0 1.139148 1.683428 -1.092226 14 1 0 1.057879 2.165888 0.668256 15 1 0 -1.422941 1.959355 0.634374 16 1 0 -1.374449 1.469823 -1.126502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415719 0.000000 3 C 2.470571 1.362050 0.000000 4 C 3.016467 2.476063 1.418869 0.000000 5 H 1.098442 2.168521 3.399187 4.049997 0.000000 6 H 1.096580 2.188013 2.931963 3.107695 1.844330 7 H 2.142933 1.107409 2.127821 3.452485 2.457634 8 H 3.447945 2.128064 1.107350 2.142639 4.270470 9 H 4.059917 3.405502 2.166048 1.100108 5.050541 10 H 3.105566 2.931839 2.185348 1.097413 4.184462 11 C 3.013483 3.191682 2.850226 2.130401 3.703406 12 C 2.200000 2.886275 3.181460 2.972079 2.567378 13 H 3.738872 3.596921 3.057660 2.461548 4.358807 14 H 3.711141 4.004071 3.535346 2.444050 4.465615 15 H 2.499175 3.560067 3.990079 3.669256 2.711687 16 H 2.516486 3.083398 3.576332 3.691961 2.494960 6 7 8 9 10 6 H 0.000000 7 H 3.004658 0.000000 8 H 3.975365 2.424179 0.000000 9 H 4.193625 4.271885 2.441290 0.000000 10 H 2.800567 3.974170 2.998589 1.845576 0.000000 11 C 3.220646 4.176916 3.712259 2.512759 2.488632 12 C 2.539174 3.759132 4.162339 3.672114 3.192759 13 H 4.145786 4.438598 3.650189 2.443003 3.142813 14 H 3.608853 5.061315 4.396744 2.665975 2.414201 15 H 2.459648 4.434971 5.044962 4.434534 3.577337 16 H 3.178451 3.693230 4.415030 4.321620 4.113612 11 12 13 14 15 11 C 0.000000 12 C 1.415384 0.000000 13 H 1.100998 2.185154 0.000000 14 H 1.101465 2.174025 1.827203 0.000000 15 H 2.178084 1.099918 3.101867 2.489633 0.000000 16 H 2.188132 1.099633 2.522889 3.101916 1.828298 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 -0.526343 1.480146 0.410738 2 6 0 -1.394032 0.567862 -0.236652 3 6 0 -1.262205 -0.787794 -0.236315 4 6 0 -0.235868 -1.522303 0.412007 5 1 0 -0.448577 2.502812 0.017444 6 1 0 -0.325370 1.392831 1.485203 7 1 0 -2.223823 1.020381 -0.813737 8 1 0 -1.990205 -1.392514 -0.811252 9 1 0 -0.000549 -2.527794 0.032731 10 1 0 -0.066379 -1.395732 1.488840 11 6 0 1.580678 -0.588001 -0.192846 12 6 0 1.480716 0.823783 -0.206436 13 1 0 1.636685 -1.145435 -1.140647 14 1 0 2.158645 -1.074089 0.608963 15 1 0 1.965378 1.407955 0.589595 16 1 0 1.436523 1.369426 -1.160121 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2376373 3.5874114 2.2058313 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 139.7081461051 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: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\but_opt_frez.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.000159 -0.006505 -0.001146 Ang= -0.76 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) = 0.129973110628 A.U. after 14 cycles NFock= 13 Conv=0.51D-08 -V/T= 1.0061 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 0.019514208 0.024995959 -0.014184820 2 6 -0.017224507 0.003401678 0.010064614 3 6 0.017002965 0.005890224 0.010625563 4 6 -0.022932488 0.018214587 -0.014297353 5 1 -0.000813956 -0.003446611 0.000627467 6 1 0.005492502 0.005763388 -0.001236664 7 1 0.001548300 0.004337023 -0.005225512 8 1 -0.002477228 0.003690784 -0.005094329 9 1 0.001034974 -0.003045484 0.001033318 10 1 -0.005795966 0.004058739 -0.000893244 11 6 -0.001095845 -0.023956989 0.007095562 12 6 0.005117183 -0.026507061 0.008169595 13 1 -0.003042817 -0.004005270 -0.001064948 14 1 -0.002060161 -0.002412761 0.002373886 15 1 0.002270282 -0.002847243 0.002681414 16 1 0.003462552 -0.004130962 -0.000674551 ------------------------------------------------------------------- Cartesian Forces: Max 0.026507061 RMS 0.010065028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037486485 RMS 0.006589897 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.53D-02 DEPred=-1.69D-02 R= 9.08D-01 TightC=F SS= 1.41D+00 RLast= 6.68D-01 DXNew= 8.4853D-01 2.0029D+00 Trust test= 9.08D-01 RLast= 6.68D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00386 0.00781 0.01397 0.01687 0.01939 Eigenvalues --- 0.02899 0.02982 0.03495 0.03832 0.04776 Eigenvalues --- 0.04942 0.05675 0.06356 0.07009 0.07620 Eigenvalues --- 0.08294 0.08436 0.08575 0.08839 0.10350 Eigenvalues --- 0.11348 0.15835 0.15988 0.19648 0.20475 Eigenvalues --- 0.20639 0.29441 0.31049 0.31078 0.31246 Eigenvalues --- 0.31289 0.31330 0.31362 0.31382 0.31657 Eigenvalues --- 0.32476 0.33776 0.33866 0.54997 0.57332 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.43554044D-02 EMin= 3.86498735D-03 Quartic linear search produced a step of 0.38364. Iteration 1 RMS(Cart)= 0.08666795 RMS(Int)= 0.01208023 Iteration 2 RMS(Cart)= 0.01038438 RMS(Int)= 0.00283971 Iteration 3 RMS(Cart)= 0.00014650 RMS(Int)= 0.00283565 Iteration 4 RMS(Cart)= 0.00000035 RMS(Int)= 0.00283565 Iteration 1 RMS(Cart)= 0.00005204 RMS(Int)= 0.00000655 Iteration 2 RMS(Cart)= 0.00000260 RMS(Int)= 0.00000678 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67532 -0.01598 0.00844 -0.05990 -0.05124 2.62409 R2 2.07575 0.00028 0.00652 -0.00216 0.00436 2.08011 R3 2.07224 0.00013 0.00883 -0.00329 0.00554 2.07778 R4 4.15740 -0.03749 0.00000 0.00000 0.00000 4.15740 R5 2.57390 0.00159 0.00217 0.00981 0.01263 2.58654 R6 2.09270 -0.00101 0.00568 -0.00182 0.00387 2.09657 R7 2.68127 -0.01617 0.00930 -0.05968 -0.04986 2.63141 R8 2.09259 -0.00103 0.00616 -0.00187 0.00429 2.09688 R9 2.07890 -0.00009 0.00387 -0.00333 0.00054 2.07944 R10 2.07381 0.00035 0.00940 -0.00238 0.00703 2.08084 R11 4.02587 -0.03382 0.00000 0.00000 0.00000 4.02587 R12 2.67469 -0.02103 0.01212 -0.09156 -0.08009 2.59460 R13 2.08058 -0.00093 0.01351 -0.00594 0.00757 2.08815 R14 2.08147 -0.00037 0.01332 -0.00383 0.00950 2.09097 R15 2.07854 -0.00046 0.01126 -0.00442 0.00684 2.08539 R16 2.07801 -0.00102 0.01154 -0.00651 0.00503 2.08304 A1 2.07100 -0.00240 0.00635 -0.00598 -0.00269 2.06831 A2 2.10491 0.00176 0.02234 0.01724 0.03043 2.13534 A3 1.81173 0.00117 -0.01829 -0.02404 -0.04301 1.76872 A4 1.99543 0.00144 0.01334 0.02278 0.03066 2.02608 A5 1.68377 0.00157 -0.01335 0.01386 0.00127 1.68504 A6 1.65482 -0.00429 -0.03986 -0.05642 -0.09379 1.56103 A7 2.19191 -0.00368 0.00373 -0.02220 -0.02205 2.16986 A8 2.01998 0.00335 0.01079 0.02224 0.03280 2.05277 A9 2.07072 0.00027 -0.01471 -0.00221 -0.01687 2.05385 A10 2.19613 -0.00421 0.00307 -0.02386 -0.02417 2.17196 A11 2.07119 0.00031 -0.01500 -0.00261 -0.01783 2.05336 A12 2.01538 0.00384 0.01181 0.02440 0.03570 2.05108 A13 2.06048 -0.00237 0.00610 -0.00618 -0.00214 2.05834 A14 2.09482 0.00178 0.02125 0.01724 0.03007 2.12489 A15 1.83385 0.00117 -0.02183 -0.02486 -0.04696 1.78689 A16 1.99399 0.00124 0.01321 0.02016 0.02989 2.02388 A17 1.69165 0.00151 -0.00456 0.01771 0.01376 1.70541 A18 1.66726 -0.00384 -0.03833 -0.04848 -0.08487 1.58239 A19 1.96054 0.00090 0.00690 -0.00607 -0.00073 1.95980 A20 1.63659 -0.00095 -0.04216 -0.03064 -0.07029 1.56629 A21 1.61802 -0.00073 -0.04078 -0.03447 -0.07353 1.54449 A22 2.09479 0.00021 0.02168 0.01121 0.02852 2.12331 A23 2.07629 -0.00211 0.01455 -0.00533 0.00569 2.08198 A24 1.95685 0.00254 0.01234 0.03735 0.03894 1.99578 A25 1.93834 0.00253 -0.00284 -0.01193 -0.01637 1.92197 A26 1.61132 -0.00192 -0.03758 -0.03688 -0.07276 1.53856 A27 1.62943 -0.00194 -0.03871 -0.03319 -0.06885 1.56057 A28 2.08482 -0.00205 0.01410 -0.00474 0.00404 2.08886 A29 2.10146 0.00025 0.02132 0.01275 0.02784 2.12930 A30 1.96258 0.00259 0.01369 0.03830 0.04123 2.00380 D1 2.68590 0.00144 -0.00517 0.06647 0.05994 2.74583 D2 -0.41848 0.00343 0.01433 0.13609 0.15006 -0.26842 D3 -0.97381 0.00355 0.07119 0.14600 0.21896 -0.75485 D4 2.20499 0.00554 0.09069 0.21562 0.30909 2.51408 D5 0.84525 -0.00023 0.02009 0.06740 0.08617 0.93142 D6 -2.25913 0.00176 0.03960 0.13702 0.17629 -2.08284 D7 -0.72086 -0.00286 -0.01302 -0.06068 -0.07389 -0.79474 D8 -2.86556 -0.00041 -0.00827 -0.03398 -0.04197 -2.90753 D9 1.45142 -0.00272 -0.01086 -0.06720 -0.08020 1.37122 D10 -2.84426 -0.00120 -0.00862 -0.05241 -0.05989 -2.90416 D11 1.29422 0.00126 -0.00387 -0.02572 -0.02797 1.26624 D12 -0.67199 -0.00106 -0.00647 -0.05893 -0.06620 -0.73819 D13 1.42845 -0.00218 -0.01126 -0.06830 -0.07749 1.35096 D14 -0.71626 0.00027 -0.00650 -0.04160 -0.04557 -0.76183 D15 -2.68246 -0.00204 -0.00910 -0.07482 -0.08380 -2.76626 D16 0.00110 -0.00002 -0.00141 -0.00461 -0.00585 -0.00475 D17 -3.10558 0.00205 0.01955 0.07007 0.08753 -3.01805 D18 3.10450 -0.00200 -0.02162 -0.07561 -0.09506 3.00944 D19 -0.00218 0.00006 -0.00066 -0.00094 -0.00168 -0.00386 D20 -2.72742 -0.00126 0.00137 -0.06560 -0.06298 -2.79040 D21 0.97745 -0.00289 -0.06726 -0.13175 -0.20051 0.77693 D22 -0.86761 0.00028 -0.01538 -0.06260 -0.07660 -0.94421 D23 0.38024 -0.00333 -0.01874 -0.13862 -0.15718 0.22306 D24 -2.19808 -0.00495 -0.08737 -0.20476 -0.29472 -2.49280 D25 2.24005 -0.00178 -0.03549 -0.13561 -0.17081 2.06924 D26 0.72149 0.00292 0.01163 0.06127 0.07342 0.79491 D27 -1.45476 0.00287 0.00759 0.06740 0.07800 -1.37676 D28 2.86688 0.00046 0.00873 0.03538 0.04347 2.91035 D29 2.84311 0.00132 0.00903 0.05386 0.06211 2.90522 D30 0.66685 0.00127 0.00499 0.05999 0.06669 0.73355 D31 -1.29469 -0.00115 0.00613 0.02797 0.03217 -1.26253 D32 -1.42769 0.00215 0.01365 0.06862 0.07984 -1.34785 D33 2.67924 0.00209 0.00961 0.07475 0.08442 2.76366 D34 0.71769 -0.00032 0.01074 0.04273 0.04989 0.76759 D35 0.00139 0.00010 -0.00017 -0.00112 -0.00133 0.00006 D36 1.84274 -0.00174 -0.04199 -0.05908 -0.10176 1.74098 D37 -1.87279 0.00062 0.03899 0.04330 0.08424 -1.78855 D38 1.89733 -0.00034 -0.03622 -0.03890 -0.07688 1.82045 D39 -2.54450 -0.00218 -0.07805 -0.09687 -0.17731 -2.72181 D40 0.02315 0.00018 0.00293 0.00551 0.00869 0.03184 D41 -1.85911 0.00165 0.03853 0.05069 0.08974 -1.76937 D42 -0.01775 -0.00018 -0.00329 -0.00727 -0.01069 -0.02845 D43 2.54990 0.00217 0.07769 0.09511 0.17531 2.72521 Item Value Threshold Converged? Maximum Force 0.022454 0.000450 NO RMS Force 0.003832 0.000300 NO Maximum Displacement 0.300614 0.001800 NO RMS Displacement 0.093775 0.001200 NO Predicted change in Energy=-1.041233D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.439148 -0.531895 0.450803 2 6 0 -0.565265 -1.337812 -0.266870 3 6 0 0.796507 -1.200316 -0.256398 4 6 0 1.484773 -0.232020 0.470032 5 1 0 -2.482914 -0.454896 0.109818 6 1 0 -1.248407 -0.240057 1.493579 7 1 0 -1.004522 -2.062826 -0.982620 8 1 0 1.382546 -1.824843 -0.961934 9 1 0 2.512295 0.011236 0.160372 10 1 0 1.229448 -0.002188 1.516204 11 6 0 0.555898 1.572022 -0.178991 12 6 0 -0.813371 1.473573 -0.202265 13 1 0 1.155409 1.541070 -1.106709 14 1 0 1.046833 2.093798 0.664251 15 1 0 -1.405459 1.890473 0.630457 16 1 0 -1.372814 1.330042 -1.141136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388606 0.000000 3 C 2.438252 1.368736 0.000000 4 C 2.939321 2.443042 1.392482 0.000000 5 H 1.100749 2.144484 3.382953 3.990234 0.000000 6 H 1.099514 2.184245 2.857654 2.918558 1.866804 7 H 2.141811 1.109456 2.124860 3.414475 2.442234 8 H 3.410205 2.124684 1.109620 2.144308 4.238772 9 H 3.999156 3.387306 2.141374 1.100393 5.017166 10 H 2.921827 2.860811 2.182903 1.101131 3.995560 11 C 2.967039 3.119594 2.783836 2.130401 3.664177 12 C 2.200000 2.823051 3.121589 2.939812 2.569779 13 H 3.668073 3.457457 2.892583 2.395504 4.324490 14 H 3.622144 3.904073 3.429496 2.374646 4.388890 15 H 2.429254 3.454409 3.897197 3.589450 2.633007 16 H 2.450608 2.921287 3.448395 3.633414 2.446060 6 7 8 9 10 6 H 0.000000 7 H 3.084401 0.000000 8 H 3.932302 2.398991 0.000000 9 H 3.997933 4.239831 2.430450 0.000000 10 H 2.489349 3.934587 3.080045 1.866589 0.000000 11 C 3.055591 4.036441 3.582602 2.525611 2.409459 12 C 2.449831 3.626516 4.034686 3.651026 3.050265 13 H 3.963867 4.203423 3.376672 2.405624 3.044142 14 H 3.376802 4.919122 4.255928 2.595869 2.269874 15 H 2.304084 4.288513 4.910422 4.370505 3.362953 16 H 3.069594 3.416478 4.192543 4.304329 3.950704 11 12 13 14 15 11 C 0.000000 12 C 1.373001 0.000000 13 H 1.105004 2.167642 0.000000 14 H 1.106491 2.143801 1.858385 0.000000 15 H 2.145586 1.103539 3.114141 2.460939 0.000000 16 H 2.168919 1.102296 2.537249 3.114071 1.858410 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 -0.514806 1.444038 0.459025 2 6 0 -1.349746 0.587658 -0.246464 3 6 0 -1.234853 -0.776247 -0.245915 4 6 0 -0.263528 -1.484522 0.456852 5 1 0 -0.427364 2.488258 0.121970 6 1 0 -0.204907 1.242690 1.494570 7 1 0 -2.081819 1.042862 -0.944856 8 1 0 -1.883406 -1.347907 -0.941501 9 1 0 -0.043878 -2.514208 0.136908 10 1 0 -0.008086 -1.238861 1.499392 11 6 0 1.542125 -0.582151 -0.224287 12 6 0 1.466127 0.788672 -0.238399 13 1 0 1.482164 -1.175907 -1.154283 14 1 0 2.072776 -1.086357 0.605477 15 1 0 1.909831 1.369124 0.588645 16 1 0 1.312775 1.355625 -1.171193 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3257881 3.7119436 2.3184642 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 141.0654885517 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: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\but_opt_frez.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.000378 -0.002425 0.005278 Ang= -0.67 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) = 0.117938889859 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 1.0055 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 0.006600346 0.000346098 -0.007113557 2 6 -0.034902617 -0.000894346 0.005727372 3 6 0.035297829 0.005765510 0.006758376 4 6 -0.006864042 -0.007685731 -0.005320496 5 1 -0.000398290 -0.003077070 0.004323037 6 1 0.002910044 0.003066054 -0.003603573 7 1 0.000813992 0.004505872 -0.001637695 8 1 -0.001748835 0.004328665 -0.001440679 9 1 0.001239861 -0.001729759 0.003878167 10 1 -0.002993350 0.002112297 -0.003619715 11 6 0.007811884 0.002562375 0.000063426 12 6 -0.006556014 -0.005060568 0.002106386 13 1 -0.003806592 -0.000896688 0.002108823 14 1 -0.001266244 -0.001137929 -0.002459412 15 1 0.000772510 -0.001328242 -0.001725279 16 1 0.003089517 -0.000876536 0.001954819 ------------------------------------------------------------------- Cartesian Forces: Max 0.035297829 RMS 0.008097062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025726745 RMS 0.003630559 Search for a local minimum. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.20D-02 DEPred=-1.04D-02 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 8.07D-01 DXNew= 1.4270D+00 2.4207D+00 Trust test= 1.16D+00 RLast= 8.07D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00388 0.00518 0.01539 0.01759 0.01931 Eigenvalues --- 0.02834 0.02970 0.03149 0.03816 0.04740 Eigenvalues --- 0.04925 0.05843 0.06706 0.06940 0.07352 Eigenvalues --- 0.08276 0.08497 0.08687 0.08890 0.09871 Eigenvalues --- 0.10970 0.15794 0.15847 0.19364 0.20303 Eigenvalues --- 0.20421 0.30796 0.31049 0.31118 0.31246 Eigenvalues --- 0.31295 0.31329 0.31363 0.31379 0.31950 Eigenvalues --- 0.32332 0.33824 0.33866 0.50054 0.68354 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.94296881D-03 EMin= 3.88195399D-03 Quartic linear search produced a step of 0.63136. Iteration 1 RMS(Cart)= 0.09387504 RMS(Int)= 0.01353125 Iteration 2 RMS(Cart)= 0.01220703 RMS(Int)= 0.00253035 Iteration 3 RMS(Cart)= 0.00019654 RMS(Int)= 0.00252198 Iteration 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.00252198 Iteration 1 RMS(Cart)= 0.00002667 RMS(Int)= 0.00000479 Iteration 2 RMS(Cart)= 0.00000231 RMS(Int)= 0.00000504 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000512 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62409 -0.01094 -0.03235 -0.03153 -0.06420 2.55989 R2 2.08011 -0.00118 0.00275 -0.00362 -0.00087 2.07924 R3 2.07778 -0.00210 0.00350 -0.00698 -0.00348 2.07431 R4 4.15740 -0.00619 0.00000 0.00000 0.00000 4.15740 R5 2.58654 0.02573 0.00798 0.06368 0.07135 2.65789 R6 2.09657 -0.00221 0.00244 -0.00637 -0.00393 2.09263 R7 2.63141 -0.01204 -0.03148 -0.03480 -0.06629 2.56512 R8 2.09688 -0.00244 0.00271 -0.00716 -0.00445 2.09243 R9 2.07944 -0.00032 0.00034 -0.00042 -0.00008 2.07936 R10 2.08084 -0.00230 0.00444 -0.00786 -0.00342 2.07742 R11 4.02587 -0.00102 0.00000 0.00000 0.00000 4.02587 R12 2.59460 0.00210 -0.05057 0.02527 -0.02499 2.56960 R13 2.08815 -0.00381 0.00478 -0.01212 -0.00734 2.08082 R14 2.09097 -0.00297 0.00600 -0.00884 -0.00285 2.08812 R15 2.08539 -0.00222 0.00432 -0.00615 -0.00183 2.08355 R16 2.08304 -0.00312 0.00318 -0.00965 -0.00648 2.07656 A1 2.06831 -0.00048 -0.00170 0.01646 0.01383 2.08214 A2 2.13534 0.00061 0.01921 -0.00253 0.00692 2.14226 A3 1.76872 0.00014 -0.02716 -0.01965 -0.04956 1.71915 A4 2.02608 -0.00010 0.01936 -0.00755 0.00958 2.03567 A5 1.68504 0.00223 0.00080 0.03534 0.03849 1.72353 A6 1.56103 -0.00239 -0.05921 -0.03397 -0.09205 1.46898 A7 2.16986 -0.00158 -0.01392 -0.01857 -0.03852 2.13133 A8 2.05277 0.00050 0.02071 0.00873 0.03036 2.08313 A9 2.05385 0.00100 -0.01065 0.00929 -0.00027 2.05359 A10 2.17196 -0.00200 -0.01526 -0.01969 -0.04083 2.13113 A11 2.05336 0.00120 -0.01126 0.01019 -0.00025 2.05311 A12 2.05108 0.00071 0.02254 0.00871 0.03183 2.08291 A13 2.05834 -0.00035 -0.00135 0.01746 0.01551 2.07385 A14 2.12489 0.00073 0.01898 -0.00052 0.01011 2.13500 A15 1.78689 0.00023 -0.02965 -0.01579 -0.04798 1.73891 A16 2.02388 -0.00021 0.01887 -0.00742 0.00982 2.03370 A17 1.70541 0.00153 0.00869 0.02212 0.03305 1.73846 A18 1.58239 -0.00217 -0.05359 -0.02992 -0.08250 1.49989 A19 1.95980 -0.00087 -0.00046 -0.01566 -0.01910 1.94070 A20 1.56629 0.00046 -0.04438 0.00103 -0.04087 1.52542 A21 1.54449 0.00067 -0.04642 0.00392 -0.04073 1.50376 A22 2.12331 0.00025 0.01801 0.00197 0.01631 2.13962 A23 2.08198 -0.00098 0.00360 0.00471 0.00534 2.08732 A24 1.99578 0.00071 0.02458 -0.00190 0.01645 2.01223 A25 1.92197 0.00229 -0.01033 -0.00595 -0.01939 1.90258 A26 1.53856 -0.00117 -0.04594 -0.00322 -0.04755 1.49101 A27 1.56057 -0.00114 -0.04347 -0.00624 -0.04681 1.51376 A28 2.08886 -0.00080 0.00255 0.00580 0.00427 2.09313 A29 2.12930 0.00025 0.01758 0.00337 0.01598 2.14528 A30 2.00380 0.00054 0.02603 -0.00375 0.01512 2.01892 D1 2.74583 0.00274 0.03784 0.08187 0.11768 2.86352 D2 -0.26842 0.00341 0.09474 0.08630 0.18082 -0.08760 D3 -0.75485 0.00282 0.13825 0.10118 0.23957 -0.51527 D4 2.51408 0.00349 0.19515 0.10561 0.30271 2.81679 D5 0.93142 0.00018 0.05440 0.04623 0.09802 1.02944 D6 -2.08284 0.00084 0.11130 0.05066 0.16115 -1.92169 D7 -0.79474 -0.00159 -0.04665 -0.04383 -0.09157 -0.88631 D8 -2.90753 -0.00066 -0.02650 -0.04769 -0.07527 -2.98280 D9 1.37122 -0.00128 -0.05063 -0.04427 -0.09716 1.27406 D10 -2.90416 -0.00180 -0.03781 -0.06683 -0.10405 -3.00820 D11 1.26624 -0.00087 -0.01766 -0.07069 -0.08775 1.17849 D12 -0.73819 -0.00149 -0.04180 -0.06728 -0.10964 -0.84783 D13 1.35096 -0.00150 -0.04892 -0.05666 -0.10262 1.24834 D14 -0.76183 -0.00058 -0.02877 -0.06051 -0.08632 -0.84815 D15 -2.76626 -0.00119 -0.05291 -0.05710 -0.10821 -2.87447 D16 -0.00475 0.00010 -0.00369 -0.00119 -0.00478 -0.00953 D17 -3.01805 0.00090 0.05526 0.00541 0.05975 -2.95830 D18 3.00944 -0.00060 -0.06002 -0.00566 -0.06477 2.94466 D19 -0.00386 0.00020 -0.00106 0.00094 -0.00025 -0.00411 D20 -2.79040 -0.00200 -0.03976 -0.07275 -0.11045 -2.90085 D21 0.77693 -0.00241 -0.12660 -0.09644 -0.22316 0.55377 D22 -0.94421 -0.00016 -0.04836 -0.04944 -0.09517 -1.03938 D23 0.22306 -0.00277 -0.09924 -0.07923 -0.17831 0.04474 D24 -2.49280 -0.00318 -0.18607 -0.10292 -0.29103 -2.78382 D25 2.06924 -0.00093 -0.10784 -0.05592 -0.16303 1.90621 D26 0.79491 0.00172 0.04635 0.04586 0.09327 0.88818 D27 -1.37676 0.00144 0.04924 0.04747 0.09891 -1.27785 D28 2.91035 0.00076 0.02744 0.04947 0.07783 2.98817 D29 2.90522 0.00193 0.03922 0.06732 0.10609 3.01131 D30 0.73355 0.00166 0.04211 0.06892 0.11173 0.84528 D31 -1.26253 0.00097 0.02031 0.07092 0.09065 -1.17188 D32 -1.34785 0.00150 0.05041 0.05689 0.10462 -1.24323 D33 2.76366 0.00123 0.05330 0.05849 0.11026 2.87392 D34 0.76759 0.00055 0.03150 0.06049 0.08918 0.85677 D35 0.00006 0.00016 -0.00084 -0.00039 -0.00113 -0.00107 D36 1.74098 -0.00021 -0.06424 -0.00549 -0.07003 1.67095 D37 -1.78855 -0.00015 0.05319 0.01020 0.06491 -1.72364 D38 1.82045 0.00027 -0.04854 -0.00949 -0.05940 1.76104 D39 -2.72181 -0.00010 -0.11195 -0.01459 -0.12830 -2.85012 D40 0.03184 -0.00004 0.00549 0.00109 0.00664 0.03848 D41 -1.76937 0.00040 0.05666 0.00241 0.05947 -1.70990 D42 -0.02845 0.00003 -0.00675 -0.00269 -0.00944 -0.03788 D43 2.72521 0.00009 0.11068 0.01299 0.12551 2.85071 Item Value Threshold Converged? Maximum Force 0.025882 0.000450 NO RMS Force 0.003606 0.000300 NO Maximum Displacement 0.351048 0.001800 NO RMS Displacement 0.101999 0.001200 NO Predicted change in Energy=-8.680371D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.392730 -0.542838 0.500071 2 6 0 -0.587273 -1.296320 -0.286399 3 6 0 0.812286 -1.157357 -0.274128 4 6 0 1.440453 -0.252154 0.518689 5 1 0 -2.468861 -0.491855 0.276515 6 1 0 -1.073512 -0.151511 1.474676 7 1 0 -1.035560 -1.913956 -1.088797 8 1 0 1.386930 -1.676801 -1.065327 9 1 0 2.499828 -0.024308 0.327431 10 1 0 1.043682 0.045438 1.499769 11 6 0 0.553217 1.540466 -0.214752 12 6 0 -0.802891 1.443627 -0.238878 13 1 0 1.172678 1.418594 -1.116907 14 1 0 1.049256 2.045220 0.633869 15 1 0 -1.397435 1.835906 0.602724 16 1 0 -1.368256 1.203209 -1.149962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354634 0.000000 3 C 2.416426 1.406493 0.000000 4 C 2.848117 2.418702 1.357405 0.000000 5 H 1.100289 2.122360 3.392938 3.924136 0.000000 6 H 1.097675 2.156015 2.761571 2.691479 1.870407 7 H 2.128858 1.107375 2.156539 3.387660 2.437375 8 H 3.385684 2.156147 1.107264 2.131101 4.251090 9 H 3.930736 3.394848 2.119782 1.100349 4.990898 10 H 2.698438 2.765994 2.155684 1.099321 3.758057 11 C 2.939020 3.058300 2.710884 2.130401 3.674865 12 C 2.200000 2.748828 3.061888 2.912417 2.605221 13 H 3.611532 3.340349 2.734170 2.353355 4.341919 14 H 3.560793 3.832885 3.337232 2.333287 4.352195 15 H 2.380963 3.355256 3.822481 3.524297 2.583184 16 H 2.402476 2.757411 3.330784 3.576496 2.473745 6 7 8 9 10 6 H 0.000000 7 H 3.111116 0.000000 8 H 3.851220 2.434184 0.000000 9 H 3.755145 4.251522 2.430854 0.000000 10 H 2.126483 3.855275 3.108640 1.870722 0.000000 11 C 2.891920 3.901435 3.430650 2.555733 2.327068 12 C 2.356686 3.471291 3.900693 3.658345 2.896145 13 H 3.771857 3.997874 3.103230 2.435037 2.957904 14 H 3.168395 4.794696 4.105452 2.545783 2.179207 15 H 2.194324 4.129608 4.782698 4.327221 3.157455 16 H 2.968310 3.135465 3.986561 4.318745 3.765495 11 12 13 14 15 11 C 0.000000 12 C 1.359775 0.000000 13 H 1.101122 2.162045 0.000000 14 H 1.104984 2.134022 1.863629 0.000000 15 H 2.135556 1.102569 3.120379 2.455825 0.000000 16 H 2.163428 1.098869 2.550261 3.120160 1.863617 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 -0.569292 1.381372 0.506646 2 6 0 -1.322834 0.570869 -0.274566 3 6 0 -1.165786 -0.826827 -0.272562 4 6 0 -0.242079 -1.447886 0.504355 5 1 0 -0.535106 2.459359 0.288908 6 1 0 -0.160904 1.061540 1.474022 7 1 0 -1.956844 1.015833 -1.065968 8 1 0 -1.688354 -1.403492 -1.060225 9 1 0 -0.003246 -2.503097 0.303715 10 1 0 0.063495 -1.053047 1.483759 11 6 0 1.529046 -0.533325 -0.247510 12 6 0 1.414513 0.821539 -0.262189 13 1 0 1.403073 -1.149025 -1.151675 14 1 0 2.051424 -1.027760 0.591325 15 1 0 1.810357 1.416167 0.577682 16 1 0 1.154701 1.389069 -1.166579 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3809082 3.8398874 2.4337571 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 142.3283119090 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: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\but_opt_frez.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999891 -0.000132 0.001310 -0.014684 Ang= -1.69 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) = 0.111648333050 A.U. after 13 cycles NFock= 12 Conv=0.70D-08 -V/T= 1.0052 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 -0.013114222 -0.007404504 0.007299907 2 6 -0.004349163 -0.009386011 -0.008647462 3 6 0.006335536 -0.008658078 -0.008511746 4 6 0.015023541 -0.012435841 0.010859581 5 1 -0.000625329 -0.001070877 0.004567436 6 1 -0.000802970 -0.000069102 0.001183002 7 1 0.001924540 0.001150516 0.001133590 8 1 -0.002092896 0.000876554 0.001112708 9 1 0.000869287 0.000271684 0.004082560 10 1 0.000848862 0.000028672 0.000924800 11 6 -0.003604786 0.019679308 -0.005840053 12 6 0.001125708 0.011684316 -0.002400976 13 1 -0.002608768 0.001238787 -0.000102431 14 1 -0.000240179 0.001411482 -0.002916195 15 1 -0.000488042 0.001407309 -0.002586212 16 1 0.001798882 0.001275787 -0.000158509 ------------------------------------------------------------------- Cartesian Forces: Max 0.019679308 RMS 0.006148476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024387011 RMS 0.004109506 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -6.29D-03 DEPred=-8.68D-03 R= 7.25D-01 TightC=F SS= 1.41D+00 RLast= 8.52D-01 DXNew= 2.4000D+00 2.5550D+00 Trust test= 7.25D-01 RLast= 8.52D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00392 0.01026 0.01714 0.01834 0.01961 Eigenvalues --- 0.02836 0.03023 0.03251 0.03713 0.04650 Eigenvalues --- 0.04771 0.06217 0.06417 0.06684 0.07779 Eigenvalues --- 0.08233 0.08572 0.08714 0.08820 0.09492 Eigenvalues --- 0.10662 0.15614 0.15682 0.19099 0.19935 Eigenvalues --- 0.20313 0.30983 0.31049 0.31171 0.31249 Eigenvalues --- 0.31315 0.31342 0.31364 0.31409 0.32129 Eigenvalues --- 0.33289 0.33866 0.34203 0.47972 0.63812 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.46319623D-03 EMin= 3.91821362D-03 Quartic linear search produced a step of -0.03834. Iteration 1 RMS(Cart)= 0.02507718 RMS(Int)= 0.00049512 Iteration 2 RMS(Cart)= 0.00052088 RMS(Int)= 0.00010951 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00010951 Iteration 1 RMS(Cart)= 0.00000275 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55989 0.01330 0.00246 0.02757 0.03006 2.58995 R2 2.07924 -0.00037 0.00003 -0.00168 -0.00164 2.07760 R3 2.07431 0.00079 0.00013 0.00130 0.00143 2.07574 R4 4.15740 0.01833 0.00000 0.00000 0.00000 4.15740 R5 2.65789 0.01055 -0.00274 0.01933 0.01663 2.67452 R6 2.09263 -0.00224 0.00015 -0.00751 -0.00736 2.08528 R7 2.56512 0.01296 0.00254 0.02706 0.02962 2.59474 R8 2.09243 -0.00229 0.00017 -0.00774 -0.00757 2.08485 R9 2.07936 0.00018 0.00000 0.00020 0.00020 2.07956 R10 2.07742 0.00053 0.00013 0.00052 0.00065 2.07807 R11 4.02587 0.02439 0.00000 0.00000 0.00000 4.02587 R12 2.56960 0.00409 0.00096 0.00110 0.00202 2.57163 R13 2.08082 -0.00152 0.00028 -0.00682 -0.00654 2.07428 R14 2.08812 -0.00170 0.00011 -0.00693 -0.00682 2.08130 R15 2.08355 -0.00121 0.00007 -0.00517 -0.00510 2.07846 R16 2.07656 -0.00107 0.00025 -0.00522 -0.00497 2.07159 A1 2.08214 0.00104 -0.00053 0.01956 0.01881 2.10095 A2 2.14226 0.00009 -0.00027 -0.00759 -0.00770 2.13456 A3 1.71915 -0.00129 0.00190 -0.00853 -0.00660 1.71256 A4 2.03567 -0.00151 -0.00037 -0.01834 -0.01891 2.01675 A5 1.72353 0.00221 -0.00148 0.03404 0.03232 1.75585 A6 1.46898 0.00062 0.00353 -0.00014 0.00332 1.47230 A7 2.13133 0.00075 0.00148 -0.01357 -0.01191 2.11943 A8 2.08313 0.00071 -0.00116 0.01242 0.01119 2.09432 A9 2.05359 -0.00144 0.00001 -0.00043 -0.00049 2.05309 A10 2.13113 0.00042 0.00157 -0.01421 -0.01247 2.11866 A11 2.05311 -0.00129 0.00001 0.00031 0.00027 2.05338 A12 2.08291 0.00087 -0.00122 0.01208 0.01079 2.09370 A13 2.07385 0.00128 -0.00059 0.02044 0.01974 2.09359 A14 2.13500 0.00013 -0.00039 -0.00703 -0.00725 2.12776 A15 1.73891 -0.00161 0.00184 -0.00478 -0.00299 1.73592 A16 2.03370 -0.00163 -0.00038 -0.01884 -0.01927 2.01443 A17 1.73846 0.00168 -0.00127 0.01934 0.01789 1.75635 A18 1.49989 0.00057 0.00316 0.00065 0.00383 1.50372 A19 1.94070 -0.00066 0.00073 -0.00894 -0.00822 1.93248 A20 1.52542 0.00121 0.00157 0.01719 0.01873 1.54416 A21 1.50376 0.00132 0.00156 0.02742 0.02896 1.53273 A22 2.13962 -0.00107 -0.00063 -0.02087 -0.02152 2.11810 A23 2.08732 0.00023 -0.00020 0.00840 0.00812 2.09544 A24 2.01223 0.00031 -0.00063 0.00203 0.00091 2.01314 A25 1.90258 0.00280 0.00074 0.00539 0.00614 1.90872 A26 1.49101 -0.00028 0.00182 0.02111 0.02274 1.51375 A27 1.51376 -0.00053 0.00179 0.00859 0.01051 1.52427 A28 2.09313 0.00048 -0.00016 0.01063 0.01019 2.10332 A29 2.14528 -0.00103 -0.00061 -0.01904 -0.01973 2.12555 A30 2.01892 0.00004 -0.00058 0.00014 -0.00068 2.01824 D1 2.86352 0.00172 -0.00451 0.05380 0.04939 2.91291 D2 -0.08760 0.00175 -0.00693 0.06362 0.05675 -0.03085 D3 -0.51527 -0.00035 -0.00918 0.01934 0.01015 -0.50512 D4 2.81679 -0.00032 -0.01161 0.02916 0.01752 2.83431 D5 1.02944 -0.00041 -0.00376 0.01272 0.00894 1.03838 D6 -1.92169 -0.00039 -0.00618 0.02253 0.01630 -1.90538 D7 -0.88631 0.00040 0.00351 -0.01907 -0.01546 -0.90177 D8 -2.98280 -0.00031 0.00289 -0.03837 -0.03539 -3.01819 D9 1.27406 -0.00045 0.00372 -0.03534 -0.03156 1.24250 D10 -3.00820 -0.00094 0.00399 -0.04642 -0.04240 -3.05060 D11 1.17849 -0.00165 0.00336 -0.06572 -0.06233 1.11616 D12 -0.84783 -0.00178 0.00420 -0.06269 -0.05850 -0.90633 D13 1.24834 0.00059 0.00393 -0.02653 -0.02270 1.22564 D14 -0.84815 -0.00011 0.00331 -0.04584 -0.04263 -0.89078 D15 -2.87447 -0.00025 0.00415 -0.04280 -0.03881 -2.91328 D16 -0.00953 0.00021 0.00018 -0.00050 -0.00036 -0.00988 D17 -2.95830 0.00009 -0.00229 0.00891 0.00656 -2.95174 D18 2.94466 0.00041 0.00248 -0.00879 -0.00629 2.93837 D19 -0.00411 0.00029 0.00001 0.00063 0.00062 -0.00348 D20 -2.90085 -0.00079 0.00423 -0.04549 -0.04133 -2.94218 D21 0.55377 0.00033 0.00856 -0.02200 -0.01345 0.54032 D22 -1.03938 0.00064 0.00365 -0.01844 -0.01481 -1.05420 D23 0.04474 -0.00090 0.00684 -0.05638 -0.04961 -0.00486 D24 -2.78382 0.00021 0.01116 -0.03289 -0.02172 -2.80555 D25 1.90621 0.00053 0.00625 -0.02933 -0.02309 1.88312 D26 0.88818 -0.00033 -0.00358 0.02356 0.01995 0.90812 D27 -1.27785 0.00045 -0.00379 0.04069 0.03701 -1.24085 D28 2.98817 0.00037 -0.00298 0.04257 0.03939 3.02756 D29 3.01131 0.00105 -0.00407 0.04963 0.04556 3.05687 D30 0.84528 0.00183 -0.00428 0.06676 0.06262 0.90790 D31 -1.17188 0.00174 -0.00348 0.06863 0.06500 -1.10688 D32 -1.24323 -0.00051 -0.00401 0.03071 0.02677 -1.21646 D33 2.87392 0.00027 -0.00423 0.04784 0.04383 2.91776 D34 0.85677 0.00018 -0.00342 0.04971 0.04621 0.90298 D35 -0.00107 0.00006 0.00004 -0.00198 -0.00198 -0.00305 D36 1.67095 0.00163 0.00268 0.03144 0.03417 1.70512 D37 -1.72364 -0.00079 -0.00249 -0.00821 -0.01065 -1.73429 D38 1.76104 0.00059 0.00228 0.00297 0.00520 1.76625 D39 -2.85012 0.00215 0.00492 0.03639 0.04135 -2.80877 D40 0.03848 -0.00026 -0.00025 -0.00326 -0.00347 0.03501 D41 -1.70990 -0.00127 -0.00228 -0.03439 -0.03673 -1.74664 D42 -0.03788 0.00029 0.00036 -0.00097 -0.00059 -0.03847 D43 2.85071 -0.00212 -0.00481 -0.04062 -0.04540 2.80531 Item Value Threshold Converged? Maximum Force 0.012691 0.000450 NO RMS Force 0.002528 0.000300 NO Maximum Displacement 0.117546 0.001800 NO RMS Displacement 0.025095 0.001200 NO Predicted change in Energy=-1.302396D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.393625 -0.544508 0.507569 2 6 0 -0.592266 -1.304405 -0.304072 3 6 0 0.816046 -1.164592 -0.290872 4 6 0 1.436654 -0.253470 0.527690 5 1 0 -2.479332 -0.506424 0.338718 6 1 0 -1.051566 -0.162805 1.479091 7 1 0 -1.039354 -1.905402 -1.114371 8 1 0 1.387943 -1.667044 -1.089403 9 1 0 2.505002 -0.028788 0.389290 10 1 0 1.016689 0.032401 1.502971 11 6 0 0.558458 1.539755 -0.215089 12 6 0 -0.798444 1.438461 -0.236470 13 1 0 1.154759 1.418630 -1.128660 14 1 0 1.058798 2.075471 0.606919 15 1 0 -1.402631 1.857206 0.581656 16 1 0 -1.345320 1.200873 -1.156371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370541 0.000000 3 C 2.429949 1.415296 0.000000 4 C 2.845274 2.431627 1.373077 0.000000 5 H 1.099419 2.147318 3.418930 3.928694 0.000000 6 H 1.098433 2.166536 2.761217 2.665450 1.859311 7 H 2.146678 1.103480 2.160893 3.399391 2.478334 8 H 3.398165 2.160898 1.103258 2.148384 4.282801 9 H 3.934368 3.420675 2.145983 1.100457 5.007423 10 H 2.670817 2.764271 2.165854 1.099667 3.723974 11 C 2.945677 3.069419 2.717644 2.130401 3.704284 12 C 2.200000 2.751435 3.063563 2.905552 2.634161 13 H 3.609074 3.338707 2.736723 2.370418 4.366423 14 H 3.590061 3.870334 3.370900 2.360725 4.388220 15 H 2.402874 3.381863 3.849038 3.538278 2.608649 16 H 2.411925 2.751349 3.319038 3.562381 2.536954 6 7 8 9 10 6 H 0.000000 7 H 3.124554 0.000000 8 H 3.848520 2.439100 0.000000 9 H 3.722204 4.283122 2.473508 0.000000 10 H 2.077584 3.851347 3.121915 1.859867 0.000000 11 C 2.891563 3.902668 3.425790 2.571894 2.331056 12 C 2.360354 3.465569 3.892550 3.668399 2.880515 13 H 3.764196 3.982904 3.094722 2.494464 2.977613 14 H 3.197530 4.817928 4.122168 2.562573 2.231326 15 H 2.238098 4.143150 4.795841 4.343222 3.167309 16 H 2.981873 3.121589 3.962343 4.327369 3.743864 11 12 13 14 15 11 C 0.000000 12 C 1.360845 0.000000 13 H 1.097660 2.147416 0.000000 14 H 1.101376 2.136921 1.858194 0.000000 15 H 2.140432 1.099873 3.107696 2.471217 0.000000 16 H 2.150634 1.096239 2.509698 3.107073 1.858708 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 -0.610132 1.364701 0.515751 2 6 0 -1.347191 0.533324 -0.286706 3 6 0 -1.144541 -0.867382 -0.282290 4 6 0 -0.192931 -1.449819 0.518052 5 1 0 -0.623344 2.451663 0.351252 6 1 0 -0.197165 1.036314 1.479170 7 1 0 -1.981154 0.956229 -1.084773 8 1 0 -1.634453 -1.458085 -1.074902 9 1 0 0.076771 -2.506535 0.371025 10 1 0 0.090412 -1.021240 1.490319 11 6 0 1.546532 -0.489611 -0.250630 12 6 0 1.384510 0.861488 -0.264106 13 1 0 1.436653 -1.087229 -1.164762 14 1 0 2.117861 -0.968673 0.559995 15 1 0 1.789703 1.480636 0.549646 16 1 0 1.107238 1.400723 -1.177389 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3582506 3.8097449 2.4296386 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 142.0893828533 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: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\but_opt_frez.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999878 0.000791 -0.000619 -0.015587 Ang= 1.79 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) = 0.110458492489 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 1.0052 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 -0.000840663 -0.015410080 -0.001768361 2 6 -0.002175868 0.004637788 0.003159326 3 6 0.001096568 0.004569661 0.002848682 4 6 0.005524956 -0.020856944 0.001187061 5 1 0.000633232 -0.000852744 0.001448651 6 1 -0.000340516 -0.000415975 0.000603343 7 1 0.000551659 0.000208336 0.001160389 8 1 -0.000584936 0.000143723 0.001113230 9 1 -0.000756227 -0.000366196 0.001234001 10 1 0.000450461 -0.000426006 0.000638282 11 6 -0.002915510 0.017358914 -0.005412264 12 6 -0.000477596 0.010594920 -0.002316346 13 1 0.000333751 0.000024682 -0.001518560 14 1 0.000662223 0.000513540 -0.000440057 15 1 -0.000766849 0.000455653 -0.000572757 16 1 -0.000394684 -0.000179272 -0.001364618 ------------------------------------------------------------------- Cartesian Forces: Max 0.020856944 RMS 0.005099693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018879793 RMS 0.002811678 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.19D-03 DEPred=-1.30D-03 R= 9.14D-01 TightC=F SS= 1.41D+00 RLast= 2.47D-01 DXNew= 4.0363D+00 7.4153D-01 Trust test= 9.14D-01 RLast= 2.47D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00393 0.01003 0.01676 0.01834 0.01968 Eigenvalues --- 0.02894 0.02962 0.03021 0.03779 0.04447 Eigenvalues --- 0.04670 0.06151 0.06302 0.06529 0.07833 Eigenvalues --- 0.08215 0.08527 0.08713 0.08798 0.09550 Eigenvalues --- 0.10692 0.15546 0.15618 0.19103 0.19845 Eigenvalues --- 0.19942 0.30778 0.31001 0.31049 0.31246 Eigenvalues --- 0.31317 0.31337 0.31372 0.31420 0.32097 Eigenvalues --- 0.33388 0.33866 0.42314 0.50947 0.70770 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.83631638D-04 EMin= 3.93008411D-03 Quartic linear search produced a step of -0.02600. Iteration 1 RMS(Cart)= 0.01195245 RMS(Int)= 0.00014068 Iteration 2 RMS(Cart)= 0.00013800 RMS(Int)= 0.00004103 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004103 Iteration 1 RMS(Cart)= 0.00000210 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58995 -0.00642 -0.00078 -0.01011 -0.01089 2.57905 R2 2.07760 -0.00088 0.00004 -0.00252 -0.00248 2.07512 R3 2.07574 0.00028 -0.00004 0.00217 0.00213 2.07787 R4 4.15740 0.01350 0.00000 0.00000 0.00000 4.15740 R5 2.67452 -0.00074 -0.00043 -0.00166 -0.00209 2.67243 R6 2.08528 -0.00119 0.00019 -0.00519 -0.00500 2.08028 R7 2.59474 -0.00627 -0.00077 -0.00913 -0.00990 2.58484 R8 2.08485 -0.00117 0.00020 -0.00516 -0.00497 2.07989 R9 2.07956 -0.00096 -0.00001 -0.00250 -0.00251 2.07705 R10 2.07807 0.00028 -0.00002 0.00200 0.00198 2.08005 R11 4.02587 0.01888 0.00000 0.00000 0.00000 4.02587 R12 2.57163 0.00460 -0.00005 0.01934 0.01929 2.59091 R13 2.07428 0.00144 0.00017 0.00375 0.00392 2.07819 R14 2.08130 0.00022 0.00018 -0.00024 -0.00006 2.08123 R15 2.07846 0.00017 0.00013 -0.00007 0.00006 2.07852 R16 2.07159 0.00138 0.00013 0.00386 0.00399 2.07558 A1 2.10095 0.00057 -0.00049 0.00753 0.00692 2.10787 A2 2.13456 -0.00048 0.00020 -0.00394 -0.00380 2.13076 A3 1.71256 0.00017 0.00017 -0.00349 -0.00332 1.70924 A4 2.01675 -0.00041 0.00049 -0.01099 -0.01069 2.00606 A5 1.75585 -0.00010 -0.00084 0.02239 0.02150 1.77735 A6 1.47230 0.00102 -0.00009 0.00801 0.00790 1.48020 A7 2.11943 0.00201 0.00031 -0.00016 0.00012 2.11955 A8 2.09432 -0.00092 -0.00029 0.00387 0.00354 2.09786 A9 2.05309 -0.00087 0.00001 -0.00091 -0.00095 2.05214 A10 2.11866 0.00171 0.00032 -0.00082 -0.00051 2.11815 A11 2.05338 -0.00080 -0.00001 -0.00038 -0.00043 2.05295 A12 2.09370 -0.00070 -0.00028 0.00394 0.00361 2.09731 A13 2.09359 0.00073 -0.00051 0.00819 0.00762 2.10120 A14 2.12776 -0.00049 0.00019 -0.00362 -0.00347 2.12428 A15 1.73592 -0.00032 0.00008 -0.00090 -0.00083 1.73509 A16 2.01443 -0.00048 0.00050 -0.01135 -0.01094 2.00348 A17 1.75635 -0.00011 -0.00047 0.01098 0.01047 1.76681 A18 1.50372 0.00107 -0.00010 0.00945 0.00937 1.51309 A19 1.93248 -0.00306 0.00021 -0.01051 -0.01029 1.92219 A20 1.54416 0.00155 -0.00049 0.00884 0.00827 1.55243 A21 1.53273 0.00133 -0.00075 0.01437 0.01363 1.54635 A22 2.11810 -0.00073 0.00056 -0.01239 -0.01182 2.10627 A23 2.09544 0.00102 -0.00021 0.00917 0.00900 2.10443 A24 2.01314 -0.00016 -0.00002 -0.00093 -0.00104 2.01211 A25 1.90872 -0.00080 -0.00016 0.00175 0.00157 1.91030 A26 1.51375 0.00045 -0.00059 0.01310 0.01243 1.52618 A27 1.52427 0.00048 -0.00027 0.00344 0.00318 1.52745 A28 2.10332 0.00100 -0.00027 0.00977 0.00943 2.11275 A29 2.12555 -0.00085 0.00051 -0.01238 -0.01188 2.11367 A30 2.01824 -0.00017 0.00002 -0.00263 -0.00268 2.01556 D1 2.91291 0.00190 -0.00128 0.03204 0.03078 2.94369 D2 -0.03085 0.00070 -0.00148 0.01538 0.01390 -0.01695 D3 -0.50512 0.00046 -0.00026 -0.00201 -0.00225 -0.50737 D4 2.83431 -0.00074 -0.00046 -0.01867 -0.01913 2.81518 D5 1.03838 0.00172 -0.00023 0.00483 0.00459 1.04297 D6 -1.90538 0.00052 -0.00042 -0.01183 -0.01229 -1.91767 D7 -0.90177 0.00125 0.00040 -0.00121 -0.00078 -0.90255 D8 -3.01819 0.00013 0.00092 -0.01685 -0.01590 -3.03409 D9 1.24250 0.00038 0.00082 -0.01287 -0.01204 1.23046 D10 -3.05060 0.00062 0.00110 -0.01463 -0.01350 -3.06410 D11 1.11616 -0.00050 0.00162 -0.03027 -0.02861 1.08755 D12 -0.90633 -0.00024 0.00152 -0.02629 -0.02475 -0.93108 D13 1.22564 0.00087 0.00059 -0.00424 -0.00369 1.22195 D14 -0.89078 -0.00025 0.00111 -0.01988 -0.01881 -0.90959 D15 -2.91328 0.00000 0.00101 -0.01590 -0.01495 -2.92822 D16 -0.00988 0.00022 0.00001 0.00000 -0.00001 -0.00990 D17 -2.95174 -0.00090 -0.00017 -0.01602 -0.01619 -2.96792 D18 2.93837 0.00137 0.00016 0.01680 0.01693 2.95530 D19 -0.00348 0.00025 -0.00002 0.00079 0.00076 -0.00273 D20 -2.94218 -0.00130 0.00107 -0.02613 -0.02508 -2.96726 D21 0.54032 -0.00040 0.00035 -0.00041 -0.00009 0.54023 D22 -1.05420 -0.00138 0.00039 -0.01045 -0.01009 -1.06428 D23 -0.00486 -0.00016 0.00129 -0.01026 -0.00897 -0.01383 D24 -2.80555 0.00075 0.00056 0.01546 0.01602 -2.78953 D25 1.88312 -0.00024 0.00060 0.00542 0.00602 1.88914 D26 0.90812 -0.00116 -0.00052 0.00682 0.00631 0.91443 D27 -1.24085 -0.00037 -0.00096 0.01875 0.01783 -1.22302 D28 3.02756 -0.00006 -0.00102 0.02084 0.01978 3.04734 D29 3.05687 -0.00052 -0.00118 0.01879 0.01760 3.07446 D30 0.90790 0.00026 -0.00163 0.03072 0.02911 0.93701 D31 -1.10688 0.00058 -0.00169 0.03281 0.03107 -1.07581 D32 -1.21646 -0.00082 -0.00070 0.00906 0.00839 -1.20807 D33 2.91776 -0.00003 -0.00114 0.02098 0.01990 2.93766 D34 0.90298 0.00028 -0.00120 0.02308 0.02186 0.92484 D35 -0.00305 -0.00002 0.00005 -0.00283 -0.00280 -0.00585 D36 1.70512 0.00047 -0.00089 0.01880 0.01792 1.72304 D37 -1.73429 0.00031 0.00028 -0.00272 -0.00245 -1.73674 D38 1.76625 -0.00055 -0.00014 -0.00517 -0.00529 1.76096 D39 -2.80877 -0.00006 -0.00108 0.01646 0.01543 -2.79334 D40 0.03501 -0.00022 0.00009 -0.00506 -0.00494 0.03007 D41 -1.74664 -0.00019 0.00096 -0.01841 -0.01747 -1.76411 D42 -0.03847 0.00030 0.00002 0.00322 0.00325 -0.03522 D43 2.80531 0.00014 0.00118 -0.01830 -0.01712 2.78819 Item Value Threshold Converged? Maximum Force 0.006881 0.000450 NO RMS Force 0.001335 0.000300 NO Maximum Displacement 0.042592 0.001800 NO RMS Displacement 0.011962 0.001200 NO Predicted change in Energy=-2.978617D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.391613 -0.546766 0.504966 2 6 0 -0.593611 -1.296010 -0.310166 3 6 0 0.813548 -1.155856 -0.296494 4 6 0 1.431235 -0.254876 0.526723 5 1 0 -2.480021 -0.525849 0.360856 6 1 0 -1.045958 -0.176549 1.480925 7 1 0 -1.037595 -1.902437 -1.114504 8 1 0 1.384661 -1.663022 -1.088956 9 1 0 2.503137 -0.040612 0.411829 10 1 0 1.007839 0.020121 1.504826 11 6 0 0.566417 1.545099 -0.215427 12 6 0 -0.800437 1.439441 -0.233609 13 1 0 1.151116 1.421478 -1.138606 14 1 0 1.075347 2.091542 0.594106 15 1 0 -1.413348 1.867533 0.573155 16 1 0 -1.338904 1.202124 -1.161029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364776 0.000000 3 C 2.424059 1.414188 0.000000 4 C 2.837982 2.425766 1.367840 0.000000 5 H 1.098107 2.145218 3.417106 3.924138 0.000000 6 H 1.099560 2.160050 2.752457 2.655771 1.852863 7 H 2.141462 1.100834 2.157140 3.391637 2.480378 8 H 3.390327 2.157493 1.100629 2.143703 4.281459 9 H 3.928606 3.418647 2.144808 1.099129 5.006987 10 H 2.660535 2.755184 2.159959 1.100715 3.711053 11 C 2.954445 3.070268 2.713448 2.130401 3.728500 12 C 2.200000 2.744327 3.056873 2.903305 2.652688 13 H 3.611202 3.333935 2.732353 2.379485 4.384703 14 H 3.613102 3.883122 3.377470 2.374211 4.421062 15 H 2.415359 3.385296 3.854379 3.549427 2.628905 16 H 2.415975 2.742281 3.307649 3.555985 2.569858 6 7 8 9 10 6 H 0.000000 7 H 3.116891 0.000000 8 H 3.836900 2.434194 0.000000 9 H 3.709113 4.281690 2.477006 0.000000 10 H 2.063331 3.839391 3.114911 1.853172 0.000000 11 C 2.905416 3.907263 3.424123 2.580468 2.340872 12 C 2.368825 3.464155 3.889930 3.677058 2.882098 13 H 3.773959 3.979880 3.093727 2.523790 2.995339 14 H 3.229648 4.830708 4.126151 2.572526 2.263791 15 H 2.266560 4.147537 4.801697 4.359576 3.184821 16 H 2.994408 3.119495 3.953741 4.333539 3.743142 11 12 13 14 15 11 C 0.000000 12 C 1.371053 0.000000 13 H 1.099733 2.151256 0.000000 14 H 1.101342 2.151492 1.859306 0.000000 15 H 2.155296 1.099906 3.115376 2.498845 0.000000 16 H 2.154541 1.098350 2.499764 3.114510 1.858954 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 -0.654051 1.344380 0.513087 2 6 0 -1.355617 0.495779 -0.293323 3 6 0 -1.112421 -0.897328 -0.287356 4 6 0 -0.155574 -1.449475 0.519220 5 1 0 -0.715325 2.431780 0.372927 6 1 0 -0.243994 1.024148 1.481765 7 1 0 -2.005701 0.896262 -1.086318 8 1 0 -1.588874 -1.501946 -1.074003 9 1 0 0.134886 -2.502437 0.396789 10 1 0 0.103155 -1.009729 1.494544 11 6 0 1.564077 -0.452821 -0.247651 12 6 0 1.358164 0.902635 -0.258826 13 1 0 1.469004 -1.042473 -1.171060 14 1 0 2.159192 -0.922493 0.551224 15 1 0 1.752928 1.543093 0.543525 16 1 0 1.067260 1.424779 -1.180300 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3606907 3.8107225 2.4326727 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 142.0893092424 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: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\but_opt_frez.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999898 0.000270 0.001440 -0.014234 Ang= 1.64 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) = 0.110246149948 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 1.0052 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 -0.004422986 -0.010936583 0.004504561 2 6 0.001225004 0.000424897 -0.000146047 3 6 -0.000929233 0.000254156 -0.000082226 4 6 0.007777048 -0.015338387 0.006605783 5 1 -0.000197565 -0.000016651 0.000140751 6 1 -0.000280710 0.000515257 0.000110213 7 1 -0.000353444 -0.000478780 -0.000633115 8 1 0.000447138 -0.000361210 -0.000578769 9 1 0.000051117 0.000240585 0.000070976 10 1 0.000192432 0.000401596 0.000183638 11 6 -0.012986706 0.015140307 -0.006106568 12 6 0.009331694 0.011207063 -0.003274050 13 1 -0.000220311 -0.000049497 -0.000035403 14 1 -0.000396073 -0.000467824 -0.000387840 15 1 0.000550171 -0.000350166 -0.000397184 16 1 0.000212422 -0.000184764 0.000025280 ------------------------------------------------------------------- Cartesian Forces: Max 0.015338387 RMS 0.004923226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017148507 RMS 0.002360088 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 Update second derivatives using D2CorX and points 6 7 8 DE= -2.12D-04 DEPred=-2.98D-04 R= 7.13D-01 TightC=F SS= 1.41D+00 RLast= 1.17D-01 DXNew= 4.0363D+00 3.5238D-01 Trust test= 7.13D-01 RLast= 1.17D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00393 0.00957 0.01688 0.01835 0.01956 Eigenvalues --- 0.02944 0.02982 0.03155 0.03866 0.04422 Eigenvalues --- 0.04687 0.05807 0.06306 0.06488 0.07845 Eigenvalues --- 0.08194 0.08461 0.08727 0.08781 0.09573 Eigenvalues --- 0.10618 0.15509 0.15658 0.18733 0.19151 Eigenvalues --- 0.19854 0.30921 0.31049 0.31074 0.31246 Eigenvalues --- 0.31327 0.31362 0.31380 0.31892 0.32086 Eigenvalues --- 0.33866 0.34300 0.47135 0.59883 0.70783 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.81682509D-05 EMin= 3.93465019D-03 Quartic linear search produced a step of -0.21539. Iteration 1 RMS(Cart)= 0.00410247 RMS(Int)= 0.00001376 Iteration 2 RMS(Cart)= 0.00000882 RMS(Int)= 0.00001142 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001142 Iteration 1 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57905 0.00139 0.00235 -0.00210 0.00024 2.57930 R2 2.07512 0.00018 0.00053 -0.00029 0.00024 2.07537 R3 2.07787 0.00018 -0.00046 0.00137 0.00091 2.07878 R4 4.15740 0.01213 0.00000 0.00000 0.00000 4.15740 R5 2.67243 0.00049 0.00045 0.00183 0.00228 2.67471 R6 2.08028 0.00087 0.00108 0.00049 0.00157 2.08184 R7 2.58484 0.00081 0.00213 -0.00292 -0.00079 2.58406 R8 2.07989 0.00082 0.00107 0.00038 0.00145 2.08134 R9 2.07705 0.00009 0.00054 -0.00058 -0.00004 2.07702 R10 2.08005 0.00019 -0.00043 0.00134 0.00091 2.08096 R11 4.02587 0.01715 0.00000 0.00000 0.00000 4.02587 R12 2.59091 -0.00656 -0.00415 -0.00722 -0.01138 2.57954 R13 2.07819 -0.00008 -0.00084 0.00159 0.00074 2.07894 R14 2.08123 -0.00070 0.00001 -0.00130 -0.00128 2.07995 R15 2.07852 -0.00073 -0.00001 -0.00139 -0.00141 2.07711 R16 2.07558 -0.00009 -0.00086 0.00155 0.00069 2.07627 A1 2.10787 0.00023 -0.00149 0.00337 0.00191 2.10978 A2 2.13076 0.00006 0.00082 0.00215 0.00295 2.13371 A3 1.70924 -0.00036 0.00071 -0.00668 -0.00596 1.70328 A4 2.00606 -0.00021 0.00230 -0.00533 -0.00298 2.00309 A5 1.77735 -0.00003 -0.00463 0.00963 0.00501 1.78236 A6 1.48020 0.00014 -0.00170 -0.00366 -0.00534 1.47487 A7 2.11955 0.00064 -0.00003 0.00238 0.00235 2.12190 A8 2.09786 -0.00037 -0.00076 0.00064 -0.00011 2.09775 A9 2.05214 -0.00024 0.00021 -0.00234 -0.00212 2.05002 A10 2.11815 0.00039 0.00011 0.00152 0.00163 2.11978 A11 2.05295 -0.00019 0.00009 -0.00176 -0.00165 2.05130 A12 2.09731 -0.00017 -0.00078 0.00089 0.00012 2.09744 A13 2.10120 0.00029 -0.00164 0.00394 0.00231 2.10352 A14 2.12428 0.00012 0.00075 0.00225 0.00298 2.12726 A15 1.73509 -0.00093 0.00018 -0.00547 -0.00528 1.72981 A16 2.00348 -0.00023 0.00236 -0.00507 -0.00270 2.00079 A17 1.76681 0.00033 -0.00225 0.00354 0.00130 1.76811 A18 1.51309 0.00013 -0.00202 -0.00146 -0.00347 1.50962 A19 1.92219 -0.00067 0.00222 -0.00131 0.00090 1.92309 A20 1.55243 0.00031 -0.00178 0.00000 -0.00176 1.55066 A21 1.54635 0.00025 -0.00294 0.00053 -0.00241 1.54395 A22 2.10627 -0.00020 0.00255 -0.00386 -0.00131 2.10496 A23 2.10443 0.00017 -0.00194 0.00389 0.00195 2.10638 A24 2.01211 0.00009 0.00022 0.00031 0.00055 2.01266 A25 1.91030 0.00083 -0.00034 0.00515 0.00481 1.91511 A26 1.52618 -0.00042 -0.00268 0.00100 -0.00166 1.52452 A27 1.52745 -0.00033 -0.00068 -0.00345 -0.00414 1.52330 A28 2.11275 0.00016 -0.00203 0.00371 0.00169 2.11444 A29 2.11367 -0.00033 0.00256 -0.00444 -0.00187 2.11180 A30 2.01556 0.00014 0.00058 -0.00018 0.00041 2.01597 D1 2.94369 0.00019 -0.00663 0.00800 0.00136 2.94505 D2 -0.01695 0.00004 -0.00299 0.00375 0.00076 -0.01619 D3 -0.50737 0.00044 0.00048 0.00787 0.00835 -0.49901 D4 2.81518 0.00030 0.00412 0.00362 0.00775 2.82293 D5 1.04297 0.00039 -0.00099 -0.00037 -0.00136 1.04161 D6 -1.91767 0.00024 0.00265 -0.00462 -0.00196 -1.91963 D7 -0.90255 0.00033 0.00017 0.00240 0.00255 -0.90000 D8 -3.03409 0.00019 0.00342 -0.00284 0.00057 -3.03352 D9 1.23046 0.00000 0.00259 -0.00284 -0.00026 1.23020 D10 -3.06410 0.00023 0.00291 -0.00186 0.00104 -3.06305 D11 1.08755 0.00008 0.00616 -0.00710 -0.00094 1.08661 D12 -0.93108 -0.00011 0.00533 -0.00709 -0.00177 -0.93285 D13 1.22195 0.00042 0.00080 0.00432 0.00514 1.22708 D14 -0.90959 0.00027 0.00405 -0.00092 0.00315 -0.90644 D15 -2.92822 0.00008 0.00322 -0.00092 0.00232 -2.92590 D16 -0.00990 0.00026 0.00000 0.00006 0.00007 -0.00983 D17 -2.96792 0.00014 0.00349 -0.00403 -0.00053 -2.96846 D18 2.95530 0.00039 -0.00365 0.00448 0.00085 2.95615 D19 -0.00273 0.00026 -0.00016 0.00040 0.00024 -0.00249 D20 -2.96726 0.00022 0.00540 -0.00509 0.00032 -2.96694 D21 0.54023 -0.00030 0.00002 -0.00772 -0.00770 0.53253 D22 -1.06428 0.00011 0.00217 -0.00299 -0.00081 -1.06510 D23 -0.01383 0.00035 0.00193 -0.00117 0.00076 -0.01307 D24 -2.78953 -0.00017 -0.00345 -0.00380 -0.00726 -2.79679 D25 1.88914 0.00024 -0.00130 0.00092 -0.00037 1.88877 D26 0.91443 -0.00021 -0.00136 0.00307 0.00171 0.91614 D27 -1.22302 0.00002 -0.00384 0.00754 0.00369 -1.21933 D28 3.04734 -0.00006 -0.00426 0.00724 0.00299 3.05033 D29 3.07446 -0.00012 -0.00379 0.00656 0.00277 3.07723 D30 0.93701 0.00011 -0.00627 0.01103 0.00476 0.94176 D31 -1.07581 0.00004 -0.00669 0.01073 0.00406 -1.07176 D32 -1.20807 -0.00032 -0.00181 0.00121 -0.00061 -1.20868 D33 2.93766 -0.00009 -0.00429 0.00568 0.00137 2.93903 D34 0.92484 -0.00017 -0.00471 0.00538 0.00067 0.92551 D35 -0.00585 0.00005 0.00060 -0.00271 -0.00210 -0.00796 D36 1.72304 0.00014 -0.00386 0.00365 -0.00020 1.72283 D37 -1.73674 0.00005 0.00053 0.00020 0.00073 -1.73601 D38 1.76096 -0.00012 0.00114 -0.00550 -0.00437 1.75659 D39 -2.79334 -0.00003 -0.00332 0.00086 -0.00247 -2.79581 D40 0.03007 -0.00011 0.00106 -0.00259 -0.00153 0.02854 D41 -1.76411 0.00010 0.00376 -0.00438 -0.00062 -1.76473 D42 -0.03522 0.00019 -0.00070 0.00198 0.00128 -0.03394 D43 2.78819 0.00011 0.00369 -0.00147 0.00221 2.79041 Item Value Threshold Converged? Maximum Force 0.005957 0.000450 NO RMS Force 0.000730 0.000300 NO Maximum Displacement 0.011512 0.001800 NO RMS Displacement 0.004104 0.001200 NO Predicted change in Energy=-5.654330D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.395207 -0.547820 0.505690 2 6 0 -0.594482 -1.292805 -0.310890 3 6 0 0.813850 -1.152272 -0.296931 4 6 0 1.433252 -0.254860 0.528200 5 1 0 -2.483877 -0.528137 0.362398 6 1 0 -1.051873 -0.172274 1.480973 7 1 0 -1.036590 -1.898138 -1.118216 8 1 0 1.383852 -1.658103 -1.092109 9 1 0 2.505004 -0.039369 0.414383 10 1 0 1.010046 0.024841 1.505594 11 6 0 0.564562 1.542585 -0.215557 12 6 0 -0.796251 1.436536 -0.231589 13 1 0 1.147198 1.415386 -1.140022 14 1 0 1.075947 2.088741 0.591695 15 1 0 -1.409412 1.864555 0.574008 16 1 0 -1.334209 1.196496 -1.159036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364906 0.000000 3 C 2.426828 1.415395 0.000000 4 C 2.843680 2.427573 1.367424 0.000000 5 H 1.098236 2.146590 3.420418 3.930149 0.000000 6 H 1.100041 2.162307 2.757220 2.662788 1.851617 7 H 2.142203 1.101663 2.157534 3.392811 2.482691 8 H 3.392471 2.158136 1.101397 2.144045 4.283893 9 H 3.934273 3.421102 2.145815 1.099110 5.013036 10 H 2.667019 2.758681 2.161755 1.101197 3.717550 11 C 2.954774 3.064622 2.707586 2.130400 3.730269 12 C 2.200000 2.737938 3.049364 2.899790 2.657225 13 H 3.609207 3.324938 2.723011 2.377922 4.383977 14 H 3.614617 3.878124 3.370833 2.371532 4.424136 15 H 2.413385 3.378770 3.847425 3.546091 2.631394 16 H 2.411985 2.731880 3.297589 3.551343 2.571159 6 7 8 9 10 6 H 0.000000 7 H 3.120036 0.000000 8 H 3.842030 2.432455 0.000000 9 H 3.715730 4.283313 2.479274 0.000000 10 H 2.071465 3.843299 3.117706 1.851962 0.000000 11 C 2.903759 3.900904 3.418183 2.581611 2.337598 12 C 2.363574 3.458890 3.882027 3.673399 2.876351 13 H 3.771762 3.968481 3.082958 2.525099 2.991941 14 H 3.229647 4.825123 4.119325 2.569532 2.258149 15 H 2.258117 4.142521 4.794517 4.355808 3.179022 16 H 2.987121 3.109180 3.942216 4.329268 3.737453 11 12 13 14 15 11 C 0.000000 12 C 1.365033 0.000000 13 H 1.100127 2.145389 0.000000 14 H 1.100662 2.146693 1.859389 0.000000 15 H 2.150269 1.099160 3.110613 2.495513 0.000000 16 H 2.148316 1.098716 2.491116 3.109664 1.858871 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 -0.680666 1.335419 0.513269 2 6 0 -1.361999 0.470803 -0.293695 3 6 0 -1.091731 -0.918533 -0.286871 4 6 0 -0.127289 -1.453886 0.521273 5 1 0 -0.764048 2.421516 0.373402 6 1 0 -0.258787 1.026426 1.481066 7 1 0 -2.018974 0.856588 -1.089443 8 1 0 -1.555927 -1.531348 -1.075575 9 1 0 0.184376 -2.500912 0.400259 10 1 0 0.128380 -1.008486 1.495382 11 6 0 1.569546 -0.421357 -0.248946 12 6 0 1.337966 0.923855 -0.258572 13 1 0 1.481320 -1.011506 -1.173186 14 1 0 2.174006 -0.881591 0.547464 15 1 0 1.720881 1.572432 0.541977 16 1 0 1.033810 1.439074 -1.180100 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3549152 3.8227821 2.4368205 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 142.1366035160 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: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\but_opt_frez.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 0.000285 -0.000215 -0.009515 Ang= 1.09 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) = 0.110189632589 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 1.0051 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 -0.003634449 -0.012035625 0.004453642 2 6 0.000851593 0.000546253 0.000331667 3 6 -0.001012031 0.000143896 0.000140000 4 6 0.007610553 -0.016151144 0.006932164 5 1 -0.000042172 -0.000120363 -0.000068558 6 1 -0.000116002 0.000062808 -0.000140072 7 1 -0.000206565 -0.000164293 -0.000187927 8 1 0.000214864 -0.000112777 -0.000184509 9 1 0.000064685 0.000058708 -0.000089801 10 1 0.000117770 -0.000006021 -0.000082901 11 6 -0.007130295 0.016405397 -0.006901981 12 6 0.003272044 0.011797521 -0.004422309 13 1 0.000101047 0.000033933 0.000087177 14 1 0.000074274 -0.000150167 -0.000004794 15 1 -0.000006726 -0.000155065 0.000040640 16 1 -0.000158590 -0.000153061 0.000097564 ------------------------------------------------------------------- Cartesian Forces: Max 0.016405397 RMS 0.004753106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018309770 RMS 0.002422622 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 6 7 8 9 DE= -5.65D-05 DEPred=-5.65D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.86D-02 DXNew= 4.0363D+00 8.5949D-02 Trust test= 1.00D+00 RLast= 2.86D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00392 0.01033 0.01706 0.01838 0.01954 Eigenvalues --- 0.02928 0.03000 0.03185 0.03843 0.04379 Eigenvalues --- 0.04661 0.05399 0.06308 0.06485 0.07883 Eigenvalues --- 0.08188 0.08497 0.08701 0.08795 0.09547 Eigenvalues --- 0.10542 0.15515 0.15713 0.17004 0.19207 Eigenvalues --- 0.19865 0.30984 0.31049 0.31055 0.31244 Eigenvalues --- 0.31327 0.31353 0.31380 0.32048 0.32949 Eigenvalues --- 0.33765 0.33867 0.49468 0.64475 0.69317 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-1.98581651D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.99779 0.00221 Iteration 1 RMS(Cart)= 0.00184371 RMS(Int)= 0.00000186 Iteration 2 RMS(Cart)= 0.00000211 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000072 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57930 0.00023 0.00000 -0.00051 -0.00051 2.57879 R2 2.07537 0.00005 0.00000 0.00008 0.00008 2.07545 R3 2.07878 -0.00014 0.00000 -0.00050 -0.00051 2.07827 R4 4.15740 0.01327 0.00000 0.00000 0.00000 4.15740 R5 2.67471 0.00009 -0.00001 -0.00111 -0.00111 2.67359 R6 2.08184 0.00031 0.00000 0.00102 0.00102 2.08286 R7 2.58406 0.00030 0.00000 0.00010 0.00010 2.58416 R8 2.08134 0.00030 0.00000 0.00097 0.00096 2.08230 R9 2.07702 0.00008 0.00000 0.00019 0.00019 2.07721 R10 2.08096 -0.00012 0.00000 -0.00045 -0.00045 2.08051 R11 4.02587 0.01831 0.00000 0.00000 0.00000 4.02587 R12 2.57954 -0.00004 0.00003 0.00068 0.00071 2.58024 R13 2.07894 -0.00002 0.00000 -0.00024 -0.00024 2.07870 R14 2.07995 -0.00004 0.00000 -0.00042 -0.00042 2.07953 R15 2.07711 -0.00003 0.00000 -0.00037 -0.00037 2.07675 R16 2.07627 0.00003 0.00000 -0.00006 -0.00006 2.07621 A1 2.10978 0.00013 0.00000 -0.00078 -0.00078 2.10900 A2 2.13371 -0.00019 -0.00001 0.00123 0.00123 2.13494 A3 1.70328 0.00056 0.00001 -0.00122 -0.00121 1.70207 A4 2.00309 0.00000 0.00001 -0.00017 -0.00016 2.00293 A5 1.78236 -0.00068 -0.00001 0.00145 0.00144 1.78380 A6 1.47487 0.00024 0.00001 -0.00099 -0.00097 1.47389 A7 2.12190 0.00080 -0.00001 0.00166 0.00165 2.12355 A8 2.09775 -0.00054 0.00000 -0.00137 -0.00137 2.09638 A9 2.05002 -0.00019 0.00000 -0.00023 -0.00023 2.04980 A10 2.11978 0.00058 0.00000 0.00136 0.00136 2.12114 A11 2.05130 -0.00020 0.00000 -0.00020 -0.00019 2.05111 A12 2.09744 -0.00031 0.00000 -0.00114 -0.00114 2.09630 A13 2.10352 0.00025 -0.00001 -0.00031 -0.00031 2.10320 A14 2.12726 -0.00020 -0.00001 0.00096 0.00096 2.12822 A15 1.72981 -0.00018 0.00001 -0.00099 -0.00098 1.72883 A16 2.00079 -0.00003 0.00001 -0.00019 -0.00018 2.00060 A17 1.76811 -0.00014 0.00000 -0.00059 -0.00060 1.76752 A18 1.50962 0.00023 0.00001 0.00036 0.00037 1.50999 A19 1.92309 -0.00160 0.00000 -0.00078 -0.00078 1.92231 A20 1.55066 0.00065 0.00000 0.00015 0.00016 1.55082 A21 1.54395 0.00058 0.00001 -0.00164 -0.00164 1.54231 A22 2.10496 -0.00009 0.00000 0.00095 0.00095 2.10591 A23 2.10638 0.00037 0.00000 0.00037 0.00037 2.10675 A24 2.01266 -0.00012 0.00000 -0.00054 -0.00054 2.01211 A25 1.91511 -0.00030 -0.00001 0.00195 0.00194 1.91705 A26 1.52452 0.00002 0.00000 -0.00159 -0.00159 1.52293 A27 1.52330 0.00005 0.00001 -0.00219 -0.00219 1.52112 A28 2.11444 0.00031 0.00000 -0.00006 -0.00006 2.11438 A29 2.11180 -0.00017 0.00000 0.00081 0.00081 2.11261 A30 2.01597 -0.00007 0.00000 -0.00026 -0.00026 2.01571 D1 2.94505 0.00061 0.00000 -0.00072 -0.00072 2.94433 D2 -0.01619 0.00020 0.00000 -0.00104 -0.00104 -0.01723 D3 -0.49901 0.00039 -0.00002 0.00042 0.00040 -0.49862 D4 2.82293 -0.00002 -0.00002 0.00010 0.00008 2.82301 D5 1.04161 0.00100 0.00000 -0.00138 -0.00138 1.04023 D6 -1.91963 0.00059 0.00000 -0.00170 -0.00169 -1.92133 D7 -0.90000 0.00050 -0.00001 0.00275 0.00275 -0.89725 D8 -3.03352 0.00021 0.00000 0.00311 0.00311 -3.03041 D9 1.23020 0.00028 0.00000 0.00309 0.00309 1.23329 D10 -3.06305 0.00037 0.00000 0.00357 0.00357 -3.05949 D11 1.08661 0.00008 0.00000 0.00393 0.00393 1.09054 D12 -0.93285 0.00015 0.00000 0.00390 0.00390 -0.92895 D13 1.22708 0.00031 -0.00001 0.00394 0.00393 1.23101 D14 -0.90644 0.00002 -0.00001 0.00430 0.00429 -0.90215 D15 -2.92590 0.00010 -0.00001 0.00428 0.00427 -2.92163 D16 -0.00983 0.00026 0.00000 0.00003 0.00003 -0.00980 D17 -2.96846 -0.00010 0.00000 -0.00002 -0.00002 -2.96848 D18 2.95615 0.00062 0.00000 0.00021 0.00021 2.95636 D19 -0.00249 0.00026 0.00000 0.00016 0.00016 -0.00232 D20 -2.96694 -0.00022 0.00000 0.00146 0.00146 -2.96548 D21 0.53253 -0.00029 0.00002 -0.00007 -0.00005 0.53248 D22 -1.06510 -0.00042 0.00000 -0.00005 -0.00005 -1.06514 D23 -0.01307 0.00016 0.00000 0.00161 0.00161 -0.01146 D24 -2.79679 0.00009 0.00002 0.00009 0.00010 -2.79668 D25 1.88877 -0.00004 0.00000 0.00011 0.00011 1.88888 D26 0.91614 -0.00045 0.00000 -0.00002 -0.00003 0.91611 D27 -1.21933 -0.00029 -0.00001 -0.00095 -0.00096 -1.22029 D28 3.05033 -0.00013 -0.00001 -0.00046 -0.00047 3.04987 D29 3.07723 -0.00029 -0.00001 -0.00089 -0.00090 3.07634 D30 0.94176 -0.00014 -0.00001 -0.00182 -0.00183 0.93993 D31 -1.07176 0.00003 -0.00001 -0.00133 -0.00134 -1.07310 D32 -1.20868 -0.00028 0.00000 -0.00103 -0.00103 -1.20971 D33 2.93903 -0.00012 0.00000 -0.00196 -0.00196 2.93707 D34 0.92551 0.00004 0.00000 -0.00146 -0.00147 0.92404 D35 -0.00796 0.00000 0.00000 -0.00155 -0.00154 -0.00950 D36 1.72283 -0.00003 0.00000 -0.00227 -0.00227 1.72057 D37 -1.73601 0.00021 0.00000 -0.00046 -0.00047 -1.73647 D38 1.75659 -0.00030 0.00001 -0.00141 -0.00140 1.75518 D39 -2.79581 -0.00033 0.00001 -0.00213 -0.00213 -2.79793 D40 0.02854 -0.00009 0.00000 -0.00033 -0.00033 0.02821 D41 -1.76473 0.00017 0.00000 0.00086 0.00087 -1.76386 D42 -0.03394 0.00015 0.00000 0.00015 0.00014 -0.03380 D43 2.79041 0.00038 0.00000 0.00195 0.00194 2.79235 Item Value Threshold Converged? Maximum Force 0.000625 0.000450 NO RMS Force 0.000141 0.000300 YES Maximum Displacement 0.008971 0.001800 NO RMS Displacement 0.001843 0.001200 NO Predicted change in Energy=-4.432409D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.397038 -0.548086 0.505180 2 6 0 -0.594464 -1.291890 -0.310215 3 6 0 0.813266 -1.151292 -0.296059 4 6 0 1.434143 -0.254286 0.528496 5 1 0 -2.485440 -0.529765 0.359365 6 1 0 -1.056620 -0.171353 1.480725 7 1 0 -1.036374 -1.897801 -1.117951 8 1 0 1.383517 -1.657451 -1.091557 9 1 0 2.505810 -0.038935 0.412638 10 1 0 1.012847 0.026531 1.506127 11 6 0 0.565420 1.542735 -0.216245 12 6 0 -0.795730 1.436004 -0.230901 13 1 0 1.148048 1.415290 -1.140532 14 1 0 1.077699 2.087739 0.590915 15 1 0 -1.408034 1.862569 0.575855 16 1 0 -1.335241 1.195351 -1.157246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364638 0.000000 3 C 2.427197 1.414805 0.000000 4 C 2.846480 2.428025 1.367479 0.000000 5 H 1.098279 2.145917 3.420137 3.932890 0.000000 6 H 1.099773 2.162558 2.759296 2.667868 1.851333 7 H 2.141579 1.102202 2.157302 3.393433 2.480681 8 H 3.392896 2.157902 1.101907 2.143830 4.283185 9 H 3.937007 3.421128 2.145762 1.099213 5.015609 10 H 2.672008 2.760576 2.162169 1.100959 3.723243 11 C 2.956895 3.064191 2.706581 2.130401 3.732871 12 C 2.200000 2.736459 3.047494 2.899327 2.658529 13 H 3.611188 3.324846 2.722601 2.378022 4.385791 14 H 3.616525 3.876862 3.368675 2.369817 4.427290 15 H 2.411717 3.376038 3.844187 3.544191 2.632667 16 H 2.409782 2.729941 3.296128 3.551431 2.568869 6 7 8 9 10 6 H 0.000000 7 H 3.119959 0.000000 8 H 3.844397 2.431941 0.000000 9 H 3.721459 4.283125 2.478253 0.000000 10 H 2.079062 3.845535 3.117876 1.851740 0.000000 11 C 2.906685 3.900783 3.417111 2.581142 2.337869 12 C 2.362482 3.458182 3.880633 3.672841 2.876601 13 H 3.774783 3.968474 3.082139 2.524010 2.991945 14 H 3.232735 4.824320 4.117121 2.567884 2.256191 15 H 2.253691 4.140954 4.792031 4.354370 3.177595 16 H 2.984024 3.107806 3.941375 4.329166 3.738076 11 12 13 14 15 11 C 0.000000 12 C 1.365406 0.000000 13 H 1.100002 2.146190 0.000000 14 H 1.100440 2.147062 1.858775 0.000000 15 H 2.150404 1.098967 3.111205 2.495956 0.000000 16 H 2.149109 1.098682 2.493067 3.110419 1.858526 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 -0.697068 1.329119 0.512418 2 6 0 -1.366680 0.454758 -0.293404 3 6 0 -1.080075 -0.930695 -0.286226 4 6 0 -0.109770 -1.456101 0.521523 5 1 0 -0.794575 2.413743 0.369946 6 1 0 -0.270835 1.028218 1.480553 7 1 0 -2.028601 0.832459 -1.089677 8 1 0 -1.537222 -1.549279 -1.075257 9 1 0 0.214031 -2.499323 0.398604 10 1 0 0.141815 -1.009424 1.495840 11 6 0 1.574461 -0.403746 -0.249529 12 6 0 1.326375 0.938907 -0.257914 13 1 0 1.493072 -0.994990 -1.173547 14 1 0 2.183131 -0.857777 0.546928 15 1 0 1.700181 1.591008 0.543811 16 1 0 1.015551 1.451912 -1.178412 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3515660 3.8257365 2.4364809 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 142.1355294248 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: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\but_opt_frez.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.000085 0.000028 -0.005854 Ang= 0.67 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) = 0.110184203109 A.U. after 10 cycles NFock= 9 Conv=0.77D-08 -V/T= 1.0051 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 -0.003736676 -0.011968532 0.004531790 2 6 0.000367200 0.000089270 -0.000018528 3 6 -0.000241954 0.000060055 0.000032386 4 6 0.007572387 -0.016199312 0.006735669 5 1 -0.000059556 -0.000092295 -0.000037321 6 1 0.000035936 0.000040711 0.000007337 7 1 -0.000047782 -0.000017516 -0.000013272 8 1 0.000044180 0.000012685 0.000001303 9 1 0.000031487 0.000001508 -0.000056966 10 1 -0.000031503 -0.000035790 0.000012521 11 6 -0.007730662 0.016197503 -0.006880773 12 6 0.003819568 0.011896541 -0.004513202 13 1 0.000033499 0.000045127 -0.000022136 14 1 0.000062102 0.000031050 0.000088633 15 1 -0.000044539 0.000005770 0.000111476 16 1 -0.000073687 -0.000066776 0.000021080 ------------------------------------------------------------------- Cartesian Forces: Max 0.016199312 RMS 0.004763363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018452434 RMS 0.002444654 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 6 7 8 9 10 DE= -5.43D-06 DEPred=-4.43D-06 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.43D-02 DXNew= 4.0363D+00 4.2942D-02 Trust test= 1.22D+00 RLast= 1.43D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00378 0.01084 0.01715 0.01829 0.01952 Eigenvalues --- 0.02649 0.02965 0.03086 0.03797 0.04261 Eigenvalues --- 0.04671 0.05515 0.06302 0.06548 0.07826 Eigenvalues --- 0.08189 0.08467 0.08749 0.08857 0.09541 Eigenvalues --- 0.10697 0.13734 0.15557 0.15897 0.19861 Eigenvalues --- 0.19953 0.30889 0.31048 0.31187 0.31245 Eigenvalues --- 0.31326 0.31376 0.31412 0.32101 0.33517 Eigenvalues --- 0.33866 0.35609 0.47971 0.63824 0.70861 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-1.75962861D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.29468 -0.27904 -0.01564 Iteration 1 RMS(Cart)= 0.00135991 RMS(Int)= 0.00000130 Iteration 2 RMS(Cart)= 0.00000147 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000078 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57879 0.00047 -0.00015 0.00030 0.00016 2.57895 R2 2.07545 0.00006 0.00003 0.00025 0.00027 2.07572 R3 2.07827 0.00003 -0.00014 0.00019 0.00006 2.07833 R4 4.15740 0.01348 0.00000 0.00000 0.00000 4.15740 R5 2.67359 0.00039 -0.00029 -0.00041 -0.00071 2.67289 R6 2.08286 0.00004 0.00032 0.00009 0.00042 2.08328 R7 2.58416 0.00013 0.00002 -0.00052 -0.00051 2.58366 R8 2.08230 0.00002 0.00031 0.00000 0.00031 2.08261 R9 2.07721 0.00004 0.00006 0.00014 0.00020 2.07741 R10 2.08051 0.00001 -0.00012 0.00011 -0.00001 2.08050 R11 4.02587 0.01845 0.00000 0.00000 0.00000 4.02587 R12 2.58024 -0.00065 0.00003 -0.00012 -0.00009 2.58015 R13 2.07870 0.00003 -0.00006 0.00011 0.00005 2.07875 R14 2.07953 0.00011 -0.00014 0.00037 0.00023 2.07976 R15 2.07675 0.00011 -0.00013 0.00038 0.00025 2.07700 R16 2.07621 0.00003 -0.00001 0.00012 0.00012 2.07632 A1 2.10900 0.00011 -0.00020 -0.00031 -0.00051 2.10849 A2 2.13494 -0.00021 0.00041 0.00010 0.00050 2.13544 A3 1.70207 0.00069 -0.00045 -0.00079 -0.00124 1.70083 A4 2.00293 0.00003 -0.00009 0.00020 0.00011 2.00304 A5 1.78380 -0.00073 0.00050 0.00143 0.00193 1.78574 A6 1.47389 0.00021 -0.00037 -0.00053 -0.00089 1.47300 A7 2.12355 0.00062 0.00052 -0.00025 0.00027 2.12383 A8 2.09638 -0.00040 -0.00041 -0.00001 -0.00042 2.09596 A9 2.04980 -0.00016 -0.00010 0.00039 0.00029 2.05009 A10 2.12114 0.00043 0.00043 -0.00059 -0.00017 2.12097 A11 2.05111 -0.00016 -0.00008 0.00063 0.00055 2.05166 A12 2.09630 -0.00021 -0.00033 0.00007 -0.00026 2.09604 A13 2.10320 0.00016 -0.00006 -0.00017 -0.00022 2.10298 A14 2.12822 -0.00019 0.00033 -0.00007 0.00026 2.12848 A15 1.72883 -0.00003 -0.00037 -0.00043 -0.00080 1.72803 A16 2.00060 0.00002 -0.00010 0.00029 0.00020 2.00080 A17 1.76752 -0.00013 -0.00016 -0.00022 -0.00038 1.76714 A18 1.50999 0.00015 0.00005 0.00055 0.00060 1.51059 A19 1.92231 -0.00149 -0.00022 -0.00152 -0.00174 1.92057 A20 1.55082 0.00062 0.00002 0.00111 0.00113 1.55195 A21 1.54231 0.00062 -0.00052 -0.00019 -0.00071 1.54160 A22 2.10591 -0.00007 0.00026 0.00046 0.00072 2.10662 A23 2.10675 0.00024 0.00014 -0.00008 0.00006 2.10680 A24 2.01211 -0.00005 -0.00015 -0.00014 -0.00029 2.01182 A25 1.91705 -0.00038 0.00065 0.00090 0.00155 1.91860 A26 1.52293 0.00010 -0.00049 -0.00039 -0.00088 1.52205 A27 1.52112 0.00016 -0.00071 -0.00108 -0.00179 1.51933 A28 2.11438 0.00022 0.00001 -0.00031 -0.00030 2.11408 A29 2.11261 -0.00016 0.00021 0.00048 0.00069 2.11330 A30 2.01571 -0.00002 -0.00007 -0.00002 -0.00010 2.01561 D1 2.94433 0.00059 -0.00019 0.00147 0.00128 2.94560 D2 -0.01723 0.00023 -0.00029 0.00054 0.00025 -0.01698 D3 -0.49862 0.00032 0.00025 0.00148 0.00172 -0.49689 D4 2.82301 -0.00005 0.00015 0.00055 0.00070 2.82371 D5 1.04023 0.00098 -0.00043 0.00037 -0.00006 1.04017 D6 -1.92133 0.00061 -0.00053 -0.00056 -0.00109 -1.92242 D7 -0.89725 0.00042 0.00085 0.00063 0.00148 -0.89577 D8 -3.03041 0.00020 0.00093 0.00096 0.00189 -3.02852 D9 1.23329 0.00024 0.00091 0.00087 0.00178 1.23507 D10 -3.05949 0.00029 0.00107 0.00080 0.00187 -3.05762 D11 1.09054 0.00007 0.00114 0.00113 0.00228 1.09281 D12 -0.92895 0.00011 0.00112 0.00104 0.00216 -0.92678 D13 1.23101 0.00021 0.00124 0.00071 0.00195 1.23296 D14 -0.90215 -0.00001 0.00131 0.00104 0.00235 -0.89979 D15 -2.92163 0.00003 0.00129 0.00095 0.00224 -2.91939 D16 -0.00980 0.00027 0.00001 -0.00002 -0.00001 -0.00981 D17 -2.96848 -0.00007 -0.00001 -0.00074 -0.00075 -2.96923 D18 2.95636 0.00060 0.00008 0.00085 0.00092 2.95728 D19 -0.00232 0.00027 0.00005 0.00013 0.00018 -0.00214 D20 -2.96548 -0.00024 0.00043 -0.00119 -0.00075 -2.96623 D21 0.53248 -0.00023 -0.00014 -0.00144 -0.00158 0.53091 D22 -1.06514 -0.00036 -0.00003 -0.00181 -0.00184 -1.06698 D23 -0.01146 0.00011 0.00049 -0.00039 0.00010 -0.01136 D24 -2.79668 0.00012 -0.00008 -0.00064 -0.00073 -2.79741 D25 1.88888 -0.00001 0.00003 -0.00102 -0.00099 1.88789 D26 0.91611 -0.00033 0.00002 0.00261 0.00263 0.91874 D27 -1.22029 -0.00021 -0.00023 0.00196 0.00174 -1.21855 D28 3.04987 -0.00011 -0.00009 0.00214 0.00205 3.05192 D29 3.07634 -0.00021 -0.00022 0.00221 0.00199 3.07832 D30 0.93993 -0.00009 -0.00047 0.00156 0.00110 0.94103 D31 -1.07310 0.00001 -0.00033 0.00174 0.00141 -1.07169 D32 -1.20971 -0.00016 -0.00031 0.00261 0.00230 -1.20741 D33 2.93707 -0.00004 -0.00056 0.00196 0.00141 2.93848 D34 0.92404 0.00006 -0.00042 0.00214 0.00172 0.92576 D35 -0.00950 0.00004 -0.00049 -0.00159 -0.00207 -0.01157 D36 1.72057 0.00002 -0.00067 -0.00162 -0.00229 1.71828 D37 -1.73647 0.00017 -0.00013 -0.00106 -0.00118 -1.73766 D38 1.75518 -0.00022 -0.00048 -0.00099 -0.00147 1.75371 D39 -2.79793 -0.00024 -0.00067 -0.00102 -0.00169 -2.79962 D40 0.02821 -0.00008 -0.00012 -0.00046 -0.00058 0.02763 D41 -1.76386 0.00014 0.00025 -0.00028 -0.00004 -1.76390 D42 -0.03380 0.00012 0.00006 -0.00031 -0.00025 -0.03405 D43 2.79235 0.00028 0.00061 0.00025 0.00085 2.79320 Item Value Threshold Converged? Maximum Force 0.000276 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.003895 0.001800 NO RMS Displacement 0.001360 0.001200 NO Predicted change in Energy=-1.409693D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.397528 -0.548322 0.505159 2 6 0 -0.594331 -1.291089 -0.310708 3 6 0 0.813000 -1.150300 -0.296172 4 6 0 1.433247 -0.254074 0.529262 5 1 0 -2.486088 -0.531541 0.359248 6 1 0 -1.057567 -0.170821 1.480601 7 1 0 -1.036306 -1.897117 -1.118620 8 1 0 1.384139 -1.656065 -1.091510 9 1 0 2.505155 -0.038962 0.414185 10 1 0 1.011056 0.026960 1.506440 11 6 0 0.566214 1.542840 -0.217706 12 6 0 -0.794861 1.435533 -0.230445 13 1 0 1.148351 1.414819 -1.142256 14 1 0 1.079532 2.087777 0.589004 15 1 0 -1.405973 1.861456 0.577732 16 1 0 -1.336230 1.194266 -1.155618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364723 0.000000 3 C 2.427127 1.414431 0.000000 4 C 2.846129 2.427349 1.367212 0.000000 5 H 1.098424 2.145810 3.420003 3.932821 0.000000 6 H 1.099803 2.162956 2.759588 2.667608 1.851547 7 H 2.141586 1.102422 2.157335 3.393199 2.480072 8 H 3.393246 2.158055 1.102071 2.143570 4.283446 9 H 3.936833 3.420542 2.145476 1.099319 5.015791 10 H 2.671102 2.759810 2.162077 1.100955 3.722633 11 C 2.958339 3.063767 2.705561 2.130401 3.735302 12 C 2.200000 2.735164 3.045664 2.897653 2.660332 13 H 3.612395 3.324207 2.721792 2.379147 4.387708 14 H 3.618269 3.876601 3.367450 2.369166 4.430267 15 H 2.410885 3.374408 3.841643 3.541043 2.634544 16 H 2.408018 2.727870 3.294666 3.550565 2.568152 6 7 8 9 10 6 H 0.000000 7 H 3.120337 0.000000 8 H 3.844949 2.432570 0.000000 9 H 3.721239 4.283011 2.477663 0.000000 10 H 2.078217 3.845089 3.117869 1.851945 0.000000 11 C 2.908186 3.900388 3.415483 2.580867 2.338473 12 C 2.361581 3.457414 3.879104 3.671483 2.874402 13 H 3.776203 3.967645 3.080341 2.525254 2.993425 14 H 3.234718 4.824120 4.115005 2.566317 2.256844 15 H 2.250935 4.140186 4.789994 4.351466 3.173311 16 H 2.981739 3.106119 3.940672 4.329131 3.736163 11 12 13 14 15 11 C 0.000000 12 C 1.365358 0.000000 13 H 1.100030 2.146602 0.000000 14 H 1.100560 2.147154 1.858728 0.000000 15 H 2.150293 1.099099 3.111658 2.495813 0.000000 16 H 2.149530 1.098743 2.494386 3.110945 1.858631 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 -0.708826 1.323759 0.512039 2 6 0 -1.369771 0.443064 -0.294185 3 6 0 -1.071306 -0.939495 -0.286230 4 6 0 -0.097577 -1.455937 0.522725 5 1 0 -0.817029 2.407469 0.369208 6 1 0 -0.279538 1.027254 1.480214 7 1 0 -2.034839 0.815008 -1.090851 8 1 0 -1.522560 -1.562956 -1.075044 9 1 0 0.234864 -2.496680 0.400910 10 1 0 0.150142 -1.005994 1.496526 11 6 0 1.577885 -0.391251 -0.250500 12 6 0 1.317919 0.949112 -0.257339 13 1 0 1.501046 -0.982965 -1.174640 14 1 0 2.190265 -0.840959 0.545733 15 1 0 1.685562 1.603291 0.545722 16 1 0 1.002142 1.461018 -1.176836 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3518272 3.8271981 2.4376747 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 142.1448431284 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: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\but_opt_frez.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000166 0.000082 -0.004196 Ang= 0.48 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) = 0.110182717068 A.U. after 10 cycles NFock= 9 Conv=0.63D-08 -V/T= 1.0051 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 -0.003733323 -0.012117291 0.004456576 2 6 -0.000185451 -0.000075900 -0.000016660 3 6 0.000058769 -0.000183943 -0.000154829 4 6 0.007875572 -0.015965742 0.006868302 5 1 0.000038206 -0.000035920 -0.000019463 6 1 0.000017996 -0.000033334 -0.000006907 7 1 0.000019103 0.000064321 0.000069090 8 1 -0.000041396 0.000046530 0.000049545 9 1 -0.000019276 0.000000558 -0.000016266 10 1 -0.000008193 -0.000031122 0.000012059 11 6 -0.007711528 0.016156364 -0.006786913 12 6 0.003716136 0.012054098 -0.004525364 13 1 -0.000027245 0.000042970 -0.000004585 14 1 0.000011928 0.000034835 0.000023280 15 1 -0.000007906 0.000037322 0.000027842 16 1 -0.000003392 0.000006253 0.000024293 ------------------------------------------------------------------- Cartesian Forces: Max 0.016156364 RMS 0.004767532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018520112 RMS 0.002462049 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= -1.49D-06 DEPred=-1.41D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.11D-02 DXNew= 4.0363D+00 3.3296D-02 Trust test= 1.05D+00 RLast= 1.11D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00351 0.01069 0.01688 0.01816 0.01949 Eigenvalues --- 0.02624 0.02999 0.03287 0.03797 0.04132 Eigenvalues --- 0.04653 0.05555 0.06267 0.06407 0.07609 Eigenvalues --- 0.08180 0.08405 0.08754 0.08917 0.09545 Eigenvalues --- 0.10654 0.12075 0.15583 0.15887 0.19634 Eigenvalues --- 0.20037 0.30824 0.31052 0.31156 0.31244 Eigenvalues --- 0.31327 0.31380 0.31461 0.32725 0.33865 Eigenvalues --- 0.35892 0.37188 0.49433 0.64221 0.73435 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-1.72906858D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.01195 0.06873 -0.08790 0.00722 Iteration 1 RMS(Cart)= 0.00064470 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000031 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57895 0.00037 -0.00004 -0.00017 -0.00021 2.57874 R2 2.07572 -0.00004 0.00001 -0.00007 -0.00006 2.07566 R3 2.07833 -0.00001 -0.00005 0.00001 -0.00003 2.07829 R4 4.15740 0.01367 0.00000 0.00000 0.00000 4.15740 R5 2.67289 0.00078 -0.00011 0.00005 -0.00006 2.67282 R6 2.08328 -0.00009 0.00008 -0.00022 -0.00014 2.08313 R7 2.58366 0.00046 0.00001 0.00050 0.00051 2.58417 R8 2.08261 -0.00008 0.00007 -0.00019 -0.00012 2.08249 R9 2.07741 -0.00002 0.00002 -0.00003 -0.00001 2.07740 R10 2.08050 0.00001 -0.00004 0.00005 0.00001 2.08051 R11 4.02587 0.01852 0.00000 0.00000 0.00000 4.02587 R12 2.58015 -0.00064 0.00014 -0.00005 0.00008 2.58024 R13 2.07875 -0.00002 -0.00002 0.00000 -0.00002 2.07873 R14 2.07976 0.00004 -0.00002 0.00015 0.00013 2.07989 R15 2.07700 0.00004 -0.00002 0.00015 0.00014 2.07713 R16 2.07632 -0.00002 -0.00001 -0.00001 -0.00002 2.07631 A1 2.10849 0.00010 -0.00008 -0.00026 -0.00035 2.10815 A2 2.13544 -0.00020 0.00008 -0.00010 -0.00002 2.13542 A3 1.70083 0.00077 -0.00007 -0.00001 -0.00008 1.70075 A4 2.00304 0.00002 0.00001 0.00017 0.00018 2.00322 A5 1.78574 -0.00078 0.00010 0.00058 0.00068 1.78642 A6 1.47300 0.00021 -0.00005 0.00015 0.00010 1.47310 A7 2.12383 0.00061 0.00012 0.00001 0.00013 2.12396 A8 2.09596 -0.00038 -0.00012 -0.00021 -0.00032 2.09564 A9 2.05009 -0.00018 0.00000 0.00017 0.00017 2.05026 A10 2.12097 0.00041 0.00010 -0.00002 0.00008 2.12105 A11 2.05166 -0.00020 0.00000 0.00008 0.00008 2.05174 A12 2.09604 -0.00016 -0.00010 -0.00011 -0.00020 2.09584 A13 2.10298 0.00019 -0.00004 -0.00008 -0.00013 2.10285 A14 2.12848 -0.00020 0.00006 -0.00007 -0.00001 2.12846 A15 1.72803 -0.00007 -0.00005 -0.00005 -0.00010 1.72793 A16 2.00080 0.00000 0.00001 0.00009 0.00010 2.00090 A17 1.76714 -0.00008 -0.00006 -0.00025 -0.00031 1.76683 A18 1.51059 0.00013 0.00006 0.00051 0.00058 1.51117 A19 1.92057 -0.00135 -0.00009 -0.00068 -0.00077 1.91980 A20 1.55195 0.00059 0.00004 0.00091 0.00095 1.55290 A21 1.54160 0.00056 -0.00012 0.00014 0.00002 1.54162 A22 2.10662 -0.00011 0.00009 -0.00002 0.00008 2.10670 A23 2.10680 0.00024 0.00002 -0.00006 -0.00005 2.10676 A24 2.01182 -0.00003 -0.00005 -0.00004 -0.00009 2.01173 A25 1.91860 -0.00043 0.00014 0.00073 0.00087 1.91947 A26 1.52205 0.00018 -0.00013 0.00020 0.00007 1.52212 A27 1.51933 0.00019 -0.00017 -0.00033 -0.00050 1.51883 A28 2.11408 0.00021 -0.00002 -0.00021 -0.00023 2.11385 A29 2.11330 -0.00018 0.00009 0.00006 0.00015 2.11345 A30 2.01561 0.00000 -0.00003 -0.00004 -0.00007 2.01554 D1 2.94560 0.00054 -0.00005 0.00024 0.00018 2.94579 D2 -0.01698 0.00023 -0.00009 0.00040 0.00031 -0.01667 D3 -0.49689 0.00023 -0.00001 -0.00052 -0.00053 -0.49742 D4 2.82371 -0.00008 -0.00004 -0.00036 -0.00041 2.82330 D5 1.04017 0.00094 -0.00010 -0.00037 -0.00047 1.03970 D6 -1.92242 0.00062 -0.00014 -0.00021 -0.00034 -1.92276 D7 -0.89577 0.00041 0.00022 0.00087 0.00109 -0.89468 D8 -3.02852 0.00018 0.00027 0.00090 0.00117 -3.02736 D9 1.23507 0.00022 0.00027 0.00093 0.00120 1.23627 D10 -3.05762 0.00027 0.00030 0.00098 0.00128 -3.05634 D11 1.09281 0.00005 0.00035 0.00101 0.00136 1.09417 D12 -0.92678 0.00008 0.00035 0.00104 0.00139 -0.92539 D13 1.23296 0.00020 0.00030 0.00078 0.00109 1.23404 D14 -0.89979 -0.00003 0.00035 0.00081 0.00116 -0.89863 D15 -2.91939 0.00001 0.00035 0.00084 0.00119 -2.91820 D16 -0.00981 0.00027 0.00000 -0.00008 -0.00008 -0.00989 D17 -2.96923 -0.00002 -0.00001 0.00020 0.00020 -2.96904 D18 2.95728 0.00055 0.00002 -0.00028 -0.00026 2.95702 D19 -0.00214 0.00026 0.00001 0.00001 0.00002 -0.00212 D20 -2.96623 -0.00020 0.00011 0.00002 0.00013 -2.96610 D21 0.53091 -0.00019 0.00003 0.00022 0.00025 0.53116 D22 -1.06698 -0.00026 -0.00002 -0.00035 -0.00037 -1.06734 D23 -0.01136 0.00010 0.00013 -0.00025 -0.00013 -0.01149 D24 -2.79741 0.00011 0.00005 -0.00005 0.00000 -2.79741 D25 1.88789 0.00003 0.00000 -0.00062 -0.00062 1.88727 D26 0.91874 -0.00037 0.00002 0.00089 0.00091 0.91965 D27 -1.21855 -0.00021 -0.00008 0.00067 0.00059 -1.21796 D28 3.05192 -0.00014 -0.00003 0.00075 0.00072 3.05263 D29 3.07832 -0.00021 -0.00007 0.00071 0.00064 3.07896 D30 0.94103 -0.00005 -0.00017 0.00049 0.00032 0.94135 D31 -1.07169 0.00002 -0.00012 0.00056 0.00044 -1.07124 D32 -1.20741 -0.00019 -0.00005 0.00089 0.00084 -1.20657 D33 2.93848 -0.00003 -0.00015 0.00067 0.00052 2.93900 D34 0.92576 0.00004 -0.00010 0.00075 0.00065 0.92641 D35 -0.01157 0.00000 -0.00013 -0.00109 -0.00123 -0.01280 D36 1.71828 0.00003 -0.00021 -0.00045 -0.00066 1.71762 D37 -1.73766 0.00013 -0.00006 -0.00119 -0.00125 -1.73890 D38 1.75371 -0.00022 -0.00010 -0.00042 -0.00052 1.75319 D39 -2.79962 -0.00019 -0.00017 0.00022 0.00005 -2.79957 D40 0.02763 -0.00009 -0.00002 -0.00052 -0.00054 0.02709 D41 -1.76390 0.00008 0.00007 -0.00078 -0.00071 -1.76461 D42 -0.03405 0.00011 0.00000 -0.00014 -0.00014 -0.03419 D43 2.79320 0.00021 0.00015 -0.00088 -0.00073 2.79247 Item Value Threshold Converged? Maximum Force 0.000211 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.002003 0.001800 NO RMS Displacement 0.000645 0.001200 YES Predicted change in Energy=-3.228677D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.397902 -0.548550 0.504838 2 6 0 -0.594443 -1.291159 -0.310728 3 6 0 0.812846 -1.150303 -0.295936 4 6 0 1.433109 -0.253811 0.529645 5 1 0 -2.486375 -0.532297 0.358444 6 1 0 -1.058412 -0.171414 1.480565 7 1 0 -1.036397 -1.897017 -1.118677 8 1 0 1.384186 -1.655841 -1.091183 9 1 0 2.505009 -0.038724 0.414505 10 1 0 1.010892 0.027153 1.506838 11 6 0 0.566652 1.542974 -0.218300 12 6 0 -0.794450 1.435330 -0.230051 13 1 0 1.148218 1.415063 -1.143209 14 1 0 1.080396 2.088275 0.587987 15 1 0 -1.404913 1.861293 0.578692 16 1 0 -1.336604 1.194388 -1.154837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364611 0.000000 3 C 2.427087 1.414398 0.000000 4 C 2.846421 2.427609 1.367483 0.000000 5 H 1.098394 2.145476 3.419796 3.933093 0.000000 6 H 1.099785 2.162828 2.759671 2.668091 1.851613 7 H 2.141227 1.102347 2.157356 3.393458 2.479271 8 H 3.393139 2.158026 1.102006 2.143634 4.283108 9 H 3.937106 3.420696 2.145636 1.099313 5.016042 10 H 2.671653 2.760180 2.162318 1.100961 3.723261 11 C 2.959202 3.064147 2.705620 2.130401 3.736356 12 C 2.200000 2.735005 3.045199 2.896956 2.660920 13 H 3.613110 3.324685 2.722398 2.380073 4.388330 14 H 3.619630 3.877286 3.367683 2.369214 4.431923 15 H 2.410985 3.374298 3.840982 3.539836 2.635781 16 H 2.407512 2.727868 3.294757 3.550503 2.567768 6 7 8 9 10 6 H 0.000000 7 H 3.119976 0.000000 8 H 3.844957 2.432724 0.000000 9 H 3.721835 4.283160 2.477581 0.000000 10 H 2.078975 3.845407 3.117937 1.852004 0.000000 11 C 2.909656 3.900511 3.415071 2.580589 2.339052 12 C 2.361675 3.457273 3.878575 3.670792 2.873849 13 H 3.777607 3.967748 3.080397 2.526035 2.994646 14 H 3.236879 4.824528 4.114645 2.565880 2.257729 15 H 2.250630 4.140262 4.789342 4.350231 3.172009 16 H 2.981300 3.106158 3.940883 4.329133 3.736000 11 12 13 14 15 11 C 0.000000 12 C 1.365402 0.000000 13 H 1.100017 2.146678 0.000000 14 H 1.100629 2.147224 1.858724 0.000000 15 H 2.150254 1.099170 3.111678 2.495670 0.000000 16 H 2.149651 1.098733 2.494629 3.111007 1.858643 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 -0.715362 1.320759 0.511658 2 6 0 -1.371883 0.436732 -0.294343 3 6 0 -1.066853 -0.944359 -0.286119 4 6 0 -0.090518 -1.456209 0.523070 5 1 0 -0.829167 2.403801 0.368353 6 1 0 -0.285192 1.026689 1.480165 7 1 0 -2.038443 0.805552 -1.091111 8 1 0 -1.514841 -1.570101 -1.074897 9 1 0 0.246800 -2.495371 0.401214 10 1 0 0.154913 -1.005099 1.496917 11 6 0 1.579919 -0.384231 -0.250953 12 6 0 1.313330 0.954880 -0.256810 13 1 0 1.505991 -0.975710 -1.175466 14 1 0 2.194732 -0.831444 0.544905 15 1 0 1.677936 1.610131 0.546859 16 1 0 0.995477 1.466123 -1.175949 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3516331 3.8269988 2.4375480 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 142.1424280922 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: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\but_opt_frez.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000028 0.000035 -0.002335 Ang= 0.27 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) = 0.110182399748 A.U. after 10 cycles NFock= 9 Conv=0.28D-08 -V/T= 1.0051 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 -0.003782522 -0.012055195 0.004572742 2 6 -0.000037806 -0.000114682 -0.000078489 3 6 0.000177745 0.000025134 0.000028925 4 6 0.007700528 -0.016097752 0.006667277 5 1 0.000006291 0.000006965 -0.000008639 6 1 0.000017534 -0.000009807 -0.000000218 7 1 0.000025952 0.000018170 0.000013077 8 1 -0.000024218 0.000020834 0.000027595 9 1 -0.000022021 -0.000007675 -0.000012132 10 1 -0.000015249 -0.000028405 -0.000015926 11 6 -0.007713792 0.016083741 -0.006712182 12 6 0.003682460 0.012120559 -0.004493705 13 1 -0.000026273 0.000017519 0.000002642 14 1 -0.000007966 0.000003076 -0.000004259 15 1 0.000010775 0.000015502 -0.000002362 16 1 0.000008560 0.000002016 0.000015653 ------------------------------------------------------------------- Cartesian Forces: Max 0.016097752 RMS 0.004759637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018446451 RMS 0.002453244 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 DE= -3.17D-07 DEPred=-3.23D-07 R= 9.83D-01 Trust test= 9.83D-01 RLast= 5.31D-03 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00302 0.01083 0.01661 0.01797 0.01941 Eigenvalues --- 0.02463 0.02999 0.03206 0.03860 0.04234 Eigenvalues --- 0.04656 0.05551 0.05882 0.06346 0.07735 Eigenvalues --- 0.08183 0.08373 0.08743 0.08770 0.09583 Eigenvalues --- 0.10669 0.12212 0.15637 0.15894 0.19007 Eigenvalues --- 0.20134 0.30884 0.31054 0.31203 0.31244 Eigenvalues --- 0.31329 0.31388 0.31400 0.33743 0.33858 Eigenvalues --- 0.35311 0.49345 0.51571 0.64675 0.73780 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.70123984D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.09696 0.02149 -0.20593 0.07903 0.00845 Iteration 1 RMS(Cart)= 0.00044550 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000044 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57874 0.00056 0.00004 0.00030 0.00034 2.57908 R2 2.07566 0.00000 0.00002 -0.00005 -0.00003 2.07563 R3 2.07829 0.00000 0.00004 -0.00005 -0.00001 2.07828 R4 4.15740 0.01364 0.00000 0.00000 0.00000 4.15740 R5 2.67282 0.00074 -0.00001 0.00010 0.00009 2.67291 R6 2.08313 -0.00003 -0.00007 -0.00004 -0.00011 2.08302 R7 2.58417 0.00016 -0.00001 -0.00013 -0.00014 2.58403 R8 2.08249 -0.00004 -0.00007 -0.00007 -0.00014 2.08235 R9 2.07740 -0.00002 0.00001 -0.00007 -0.00007 2.07733 R10 2.08051 -0.00002 0.00003 -0.00009 -0.00005 2.08046 R11 4.02587 0.01845 0.00000 0.00000 0.00000 4.02587 R12 2.58024 -0.00068 0.00003 0.00004 0.00008 2.58031 R13 2.07873 -0.00002 0.00002 -0.00008 -0.00006 2.07867 R14 2.07989 -0.00001 0.00009 -0.00007 0.00001 2.07990 R15 2.07713 0.00000 0.00009 -0.00006 0.00003 2.07716 R16 2.07631 -0.00002 0.00001 -0.00007 -0.00005 2.07625 A1 2.10815 0.00013 -0.00004 -0.00006 -0.00010 2.10805 A2 2.13542 -0.00021 -0.00007 -0.00006 -0.00013 2.13529 A3 1.70075 0.00076 0.00000 0.00010 0.00010 1.70085 A4 2.00322 0.00001 0.00007 0.00009 0.00016 2.00338 A5 1.78642 -0.00081 0.00013 -0.00007 0.00006 1.78648 A6 1.47310 0.00021 0.00003 0.00006 0.00009 1.47319 A7 2.12396 0.00058 -0.00012 0.00010 -0.00002 2.12393 A8 2.09564 -0.00033 0.00004 -0.00004 0.00000 2.09565 A9 2.05026 -0.00020 0.00009 -0.00011 -0.00002 2.05024 A10 2.12105 0.00042 -0.00015 0.00004 -0.00011 2.12094 A11 2.05174 -0.00021 0.00010 -0.00003 0.00008 2.05182 A12 2.09584 -0.00015 0.00005 -0.00005 -0.00001 2.09583 A13 2.10285 0.00017 -0.00003 -0.00009 -0.00012 2.10273 A14 2.12846 -0.00018 -0.00008 -0.00009 -0.00017 2.12830 A15 1.72793 -0.00002 0.00003 0.00011 0.00013 1.72806 A16 2.00090 0.00001 0.00007 0.00013 0.00020 2.00111 A17 1.76683 -0.00008 -0.00003 -0.00018 -0.00022 1.76661 A18 1.51117 0.00009 0.00012 0.00023 0.00035 1.51152 A19 1.91980 -0.00129 -0.00022 -0.00017 -0.00039 1.91940 A20 1.55290 0.00053 0.00023 0.00038 0.00061 1.55350 A21 1.54162 0.00056 0.00008 -0.00006 0.00002 1.54164 A22 2.10670 -0.00010 0.00002 -0.00004 -0.00001 2.10669 A23 2.10676 0.00022 -0.00005 -0.00003 -0.00007 2.10668 A24 2.01173 -0.00003 0.00000 0.00002 0.00001 2.01175 A25 1.91947 -0.00051 0.00006 0.00028 0.00034 1.91980 A26 1.52212 0.00018 0.00005 0.00015 0.00021 1.52233 A27 1.51883 0.00025 -0.00003 -0.00020 -0.00024 1.51860 A28 2.11385 0.00023 -0.00007 -0.00008 -0.00015 2.11370 A29 2.11345 -0.00020 0.00004 0.00001 0.00005 2.11350 A30 2.01554 0.00000 0.00000 0.00000 0.00000 2.01554 D1 2.94579 0.00053 0.00022 -0.00038 -0.00016 2.94563 D2 -0.01667 0.00021 0.00014 -0.00005 0.00010 -0.01658 D3 -0.49742 0.00025 0.00005 -0.00047 -0.00042 -0.49785 D4 2.82330 -0.00006 -0.00003 -0.00014 -0.00017 2.82313 D5 1.03970 0.00095 0.00008 -0.00034 -0.00027 1.03944 D6 -1.92276 0.00064 0.00000 -0.00002 -0.00001 -1.92277 D7 -0.89468 0.00043 0.00002 0.00080 0.00082 -0.89386 D8 -3.02736 0.00019 0.00006 0.00078 0.00083 -3.02652 D9 1.23627 0.00023 0.00006 0.00077 0.00083 1.23710 D10 -3.05634 0.00026 0.00002 0.00084 0.00087 -3.05547 D11 1.09417 0.00003 0.00007 0.00082 0.00089 1.09506 D12 -0.92539 0.00007 0.00006 0.00082 0.00088 -0.92451 D13 1.23404 0.00021 -0.00005 0.00074 0.00069 1.23473 D14 -0.89863 -0.00002 -0.00001 0.00072 0.00071 -0.89793 D15 -2.91820 0.00001 -0.00001 0.00071 0.00070 -2.91749 D16 -0.00989 0.00027 -0.00001 -0.00004 -0.00006 -0.00995 D17 -2.96904 -0.00002 -0.00006 0.00022 0.00016 -2.96888 D18 2.95702 0.00057 0.00006 -0.00036 -0.00030 2.95672 D19 -0.00212 0.00027 0.00001 -0.00009 -0.00008 -0.00220 D20 -2.96610 -0.00021 -0.00021 0.00022 0.00001 -2.96609 D21 0.53116 -0.00019 -0.00009 0.00036 0.00027 0.53143 D22 -1.06734 -0.00025 -0.00024 0.00003 -0.00021 -1.06755 D23 -0.01149 0.00010 -0.00015 -0.00005 -0.00020 -0.01169 D24 -2.79741 0.00011 -0.00003 0.00009 0.00006 -2.79736 D25 1.88727 0.00005 -0.00018 -0.00024 -0.00042 1.88685 D26 0.91965 -0.00034 0.00039 0.00047 0.00086 0.92051 D27 -1.21796 -0.00019 0.00032 0.00038 0.00070 -1.21726 D28 3.05263 -0.00013 0.00033 0.00038 0.00071 3.05335 D29 3.07896 -0.00020 0.00035 0.00035 0.00070 3.07966 D30 0.94135 -0.00004 0.00028 0.00027 0.00055 0.94189 D31 -1.07124 0.00002 0.00029 0.00026 0.00056 -1.07068 D32 -1.20657 -0.00017 0.00045 0.00052 0.00097 -1.20560 D33 2.93900 -0.00002 0.00038 0.00044 0.00082 2.93982 D34 0.92641 0.00005 0.00039 0.00044 0.00083 0.92724 D35 -0.01280 0.00005 -0.00021 -0.00064 -0.00085 -0.01365 D36 1.71762 0.00005 -0.00014 -0.00030 -0.00044 1.71719 D37 -1.73890 0.00016 -0.00023 -0.00057 -0.00080 -1.73970 D38 1.75319 -0.00020 -0.00007 -0.00029 -0.00036 1.75283 D39 -2.79957 -0.00020 0.00001 0.00004 0.00006 -2.79952 D40 0.02709 -0.00008 -0.00008 -0.00023 -0.00031 0.02678 D41 -1.76461 0.00010 -0.00014 -0.00044 -0.00058 -1.76519 D42 -0.03419 0.00010 -0.00007 -0.00010 -0.00017 -0.03436 D43 2.79247 0.00022 -0.00016 -0.00037 -0.00053 2.79194 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001439 0.001800 YES RMS Displacement 0.000445 0.001200 YES Predicted change in Energy=-1.012726D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3646 -DE/DX = 0.0006 ! ! R2 R(1,5) 1.0984 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0998 -DE/DX = 0.0 ! ! R4 R(1,12) 2.2 -DE/DX = 0.0136 ! ! R5 R(2,3) 1.4144 -DE/DX = 0.0007 ! ! R6 R(2,7) 1.1023 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3675 -DE/DX = 0.0002 ! ! R8 R(3,8) 1.102 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0993 -DE/DX = 0.0 ! ! R10 R(4,10) 1.101 -DE/DX = 0.0 ! ! R11 R(4,11) 2.1304 -DE/DX = 0.0184 ! ! R12 R(11,12) 1.3654 -DE/DX = -0.0007 ! ! R13 R(11,13) 1.1 -DE/DX = 0.0 ! ! R14 R(11,14) 1.1006 -DE/DX = 0.0 ! ! R15 R(12,15) 1.0992 -DE/DX = 0.0 ! ! R16 R(12,16) 1.0987 -DE/DX = 0.0 ! ! A1 A(2,1,5) 120.7879 -DE/DX = 0.0001 ! ! A2 A(2,1,6) 122.3507 -DE/DX = -0.0002 ! ! A3 A(2,1,12) 97.4459 -DE/DX = 0.0008 ! ! A4 A(5,1,6) 114.776 -DE/DX = 0.0 ! ! A5 A(5,1,12) 102.3542 -DE/DX = -0.0008 ! ! A6 A(6,1,12) 84.4023 -DE/DX = 0.0002 ! ! A7 A(1,2,3) 121.6937 -DE/DX = 0.0006 ! ! A8 A(1,2,7) 120.0714 -DE/DX = -0.0003 ! ! A9 A(3,2,7) 117.4714 -DE/DX = -0.0002 ! ! A10 A(2,3,4) 121.5271 -DE/DX = 0.0004 ! ! A11 A(2,3,8) 117.5561 -DE/DX = -0.0002 ! ! A12 A(4,3,8) 120.0827 -DE/DX = -0.0002 ! ! A13 A(3,4,9) 120.4845 -DE/DX = 0.0002 ! ! A14 A(3,4,10) 121.9521 -DE/DX = -0.0002 ! ! A15 A(3,4,11) 99.0029 -DE/DX = 0.0 ! ! A16 A(9,4,10) 114.6433 -DE/DX = 0.0 ! ! A17 A(9,4,11) 101.2319 -DE/DX = -0.0001 ! ! A18 A(10,4,11) 86.5835 -DE/DX = 0.0001 ! ! A19 A(4,11,12) 109.9963 -DE/DX = -0.0013 ! ! A20 A(4,11,13) 88.9743 -DE/DX = 0.0005 ! ! A21 A(4,11,14) 88.3282 -DE/DX = 0.0006 ! ! A22 A(12,11,13) 120.7051 -DE/DX = -0.0001 ! ! A23 A(12,11,14) 120.7083 -DE/DX = 0.0002 ! ! A24 A(13,11,14) 115.2639 -DE/DX = 0.0 ! ! A25 A(1,12,11) 109.9774 -DE/DX = -0.0005 ! ! A26 A(1,12,15) 87.211 -DE/DX = 0.0002 ! ! A27 A(1,12,16) 87.0227 -DE/DX = 0.0002 ! ! A28 A(11,12,15) 121.1146 -DE/DX = 0.0002 ! ! A29 A(11,12,16) 121.092 -DE/DX = -0.0002 ! ! A30 A(15,12,16) 115.4819 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 168.7812 -DE/DX = 0.0005 ! ! D2 D(5,1,2,7) -0.9553 -DE/DX = 0.0002 ! ! D3 D(6,1,2,3) -28.5002 -DE/DX = 0.0002 ! ! D4 D(6,1,2,7) 161.7633 -DE/DX = -0.0001 ! ! D5 D(12,1,2,3) 59.5705 -DE/DX = 0.001 ! ! D6 D(12,1,2,7) -110.166 -DE/DX = 0.0006 ! ! D7 D(2,1,12,11) -51.2613 -DE/DX = 0.0004 ! ! D8 D(2,1,12,15) -173.4548 -DE/DX = 0.0002 ! ! D9 D(2,1,12,16) 70.8329 -DE/DX = 0.0002 ! ! D10 D(5,1,12,11) -175.1151 -DE/DX = 0.0003 ! ! D11 D(5,1,12,15) 62.6914 -DE/DX = 0.0 ! ! D12 D(5,1,12,16) -53.0209 -DE/DX = 0.0001 ! ! D13 D(6,1,12,11) 70.7055 -DE/DX = 0.0002 ! ! D14 D(6,1,12,15) -51.488 -DE/DX = 0.0 ! ! D15 D(6,1,12,16) -167.2003 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -0.5667 -DE/DX = 0.0003 ! ! D17 D(1,2,3,8) -170.1132 -DE/DX = 0.0 ! ! D18 D(7,2,3,4) 169.425 -DE/DX = 0.0006 ! ! D19 D(7,2,3,8) -0.1215 -DE/DX = 0.0003 ! ! D20 D(2,3,4,9) -169.945 -DE/DX = -0.0002 ! ! D21 D(2,3,4,10) 30.4333 -DE/DX = -0.0002 ! ! D22 D(2,3,4,11) -61.1544 -DE/DX = -0.0003 ! ! D23 D(8,3,4,9) -0.6583 -DE/DX = 0.0001 ! ! D24 D(8,3,4,10) -160.28 -DE/DX = 0.0001 ! ! D25 D(8,3,4,11) 108.1324 -DE/DX = 0.0001 ! ! D26 D(3,4,11,12) 52.6921 -DE/DX = -0.0003 ! ! D27 D(3,4,11,13) -69.7841 -DE/DX = -0.0002 ! ! D28 D(3,4,11,14) 174.903 -DE/DX = -0.0001 ! ! D29 D(9,4,11,12) 176.4114 -DE/DX = -0.0002 ! ! D30 D(9,4,11,13) 53.9352 -DE/DX = 0.0 ! ! D31 D(9,4,11,14) -61.3776 -DE/DX = 0.0 ! ! D32 D(10,4,11,12) -69.1315 -DE/DX = -0.0002 ! ! D33 D(10,4,11,13) 168.3923 -DE/DX = 0.0 ! ! D34 D(10,4,11,14) 53.0794 -DE/DX = 0.0 ! ! D35 D(4,11,12,1) -0.7333 -DE/DX = 0.0 ! ! D36 D(4,11,12,15) 98.4124 -DE/DX = 0.0 ! ! D37 D(4,11,12,16) -99.6318 -DE/DX = 0.0002 ! ! D38 D(13,11,12,1) 100.4505 -DE/DX = -0.0002 ! ! D39 D(13,11,12,15) -160.4038 -DE/DX = -0.0002 ! ! D40 D(13,11,12,16) 1.5519 -DE/DX = -0.0001 ! ! D41 D(14,11,12,1) -101.1047 -DE/DX = 0.0001 ! ! D42 D(14,11,12,15) -1.959 -DE/DX = 0.0001 ! ! D43 D(14,11,12,16) 159.9968 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.397902 -0.548550 0.504838 2 6 0 -0.594443 -1.291159 -0.310728 3 6 0 0.812846 -1.150303 -0.295936 4 6 0 1.433109 -0.253811 0.529645 5 1 0 -2.486375 -0.532297 0.358444 6 1 0 -1.058412 -0.171414 1.480565 7 1 0 -1.036397 -1.897017 -1.118677 8 1 0 1.384186 -1.655841 -1.091183 9 1 0 2.505009 -0.038724 0.414505 10 1 0 1.010892 0.027153 1.506838 11 6 0 0.566652 1.542974 -0.218300 12 6 0 -0.794450 1.435330 -0.230051 13 1 0 1.148218 1.415063 -1.143209 14 1 0 1.080396 2.088275 0.587987 15 1 0 -1.404913 1.861293 0.578692 16 1 0 -1.336604 1.194388 -1.154837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364611 0.000000 3 C 2.427087 1.414398 0.000000 4 C 2.846421 2.427609 1.367483 0.000000 5 H 1.098394 2.145476 3.419796 3.933093 0.000000 6 H 1.099785 2.162828 2.759671 2.668091 1.851613 7 H 2.141227 1.102347 2.157356 3.393458 2.479271 8 H 3.393139 2.158026 1.102006 2.143634 4.283108 9 H 3.937106 3.420696 2.145636 1.099313 5.016042 10 H 2.671653 2.760180 2.162318 1.100961 3.723261 11 C 2.959202 3.064147 2.705620 2.130401 3.736356 12 C 2.200000 2.735005 3.045199 2.896956 2.660920 13 H 3.613110 3.324685 2.722398 2.380073 4.388330 14 H 3.619630 3.877286 3.367683 2.369214 4.431923 15 H 2.410985 3.374298 3.840982 3.539836 2.635781 16 H 2.407512 2.727868 3.294757 3.550503 2.567768 6 7 8 9 10 6 H 0.000000 7 H 3.119976 0.000000 8 H 3.844957 2.432724 0.000000 9 H 3.721835 4.283160 2.477581 0.000000 10 H 2.078975 3.845407 3.117937 1.852004 0.000000 11 C 2.909656 3.900511 3.415071 2.580589 2.339052 12 C 2.361675 3.457273 3.878575 3.670792 2.873849 13 H 3.777607 3.967748 3.080397 2.526035 2.994646 14 H 3.236879 4.824528 4.114645 2.565880 2.257729 15 H 2.250630 4.140262 4.789342 4.350231 3.172009 16 H 2.981300 3.106158 3.940883 4.329133 3.736000 11 12 13 14 15 11 C 0.000000 12 C 1.365402 0.000000 13 H 1.100017 2.146678 0.000000 14 H 1.100629 2.147224 1.858724 0.000000 15 H 2.150254 1.099170 3.111678 2.495670 0.000000 16 H 2.149651 1.098733 2.494629 3.111007 1.858643 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 -0.715362 1.320759 0.511658 2 6 0 -1.371883 0.436732 -0.294343 3 6 0 -1.066853 -0.944359 -0.286119 4 6 0 -0.090518 -1.456209 0.523070 5 1 0 -0.829167 2.403801 0.368353 6 1 0 -0.285192 1.026689 1.480165 7 1 0 -2.038443 0.805552 -1.091111 8 1 0 -1.514841 -1.570101 -1.074897 9 1 0 0.246800 -2.495371 0.401214 10 1 0 0.154913 -1.005099 1.496917 11 6 0 1.579919 -0.384231 -0.250953 12 6 0 1.313330 0.954880 -0.256810 13 1 0 1.505991 -0.975710 -1.175466 14 1 0 2.194732 -0.831444 0.544905 15 1 0 1.677936 1.610131 0.546859 16 1 0 0.995477 1.466123 -1.175949 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3516331 3.8269988 2.4375480 ********************************************************************** 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 -- -1.36596 -1.17614 -1.11246 -0.88913 -0.80796 Alpha occ. eigenvalues -- -0.68603 -0.61987 -0.58479 -0.53515 -0.51249 Alpha occ. eigenvalues -- -0.50065 -0.46478 -0.45538 -0.43849 -0.42436 Alpha occ. eigenvalues -- -0.33178 -0.32292 Alpha virt. eigenvalues -- 0.02080 0.03910 0.10409 0.15153 0.15458 Alpha virt. eigenvalues -- 0.15762 0.16241 0.16780 0.16934 0.18864 Alpha virt. eigenvalues -- 0.19084 0.19119 0.20684 0.20722 0.21161 Alpha virt. eigenvalues -- 0.21745 0.22291 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.177995 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.158479 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.166775 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.168985 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.894937 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.887473 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.878618 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878265 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.895919 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.888434 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.215165 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.222466 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 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.890224 0.000000 0.000000 0.000000 14 H 0.000000 0.893711 0.000000 0.000000 15 H 0.000000 0.000000 0.893517 0.000000 16 H 0.000000 0.000000 0.000000 0.889037 Mulliken charges: 1 1 C -0.177995 2 C -0.158479 3 C -0.166775 4 C -0.168985 5 H 0.105063 6 H 0.112527 7 H 0.121382 8 H 0.121735 9 H 0.104081 10 H 0.111566 11 C -0.215165 12 C -0.222466 13 H 0.109776 14 H 0.106289 15 H 0.106483 16 H 0.110963 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.039595 2 C -0.037097 3 C -0.045040 4 C 0.046662 11 C 0.000900 12 C -0.005020 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4566 Y= 0.0658 Z= 0.1415 Tot= 0.4825 N-N= 1.421424280922D+02 E-N=-2.402044175316D+02 KE=-2.140338233016D+01 1|1| IMPERIAL COLLEGE-CHWS-290|FOpt|RAM1|ZDO|C6H10|MKN112|16-Oct-2015| 0||# opt=modredundant freq am1 geom=connectivity integral=grid=ultrafi ne||Title Card Required||0,1|C,-1.3979023141,-0.5485503383,0.504838442 8|C,-0.5944432249,-1.2911589117,-0.3107282635|C,0.8128456945,-1.150302 9069,-0.2959359984|C,1.4331089172,-0.2538108964,0.5296451051|H,-2.4863 750962,-0.5322968292,0.3584439943|H,-1.0584115776,-0.1714139532,1.4805 647634|H,-1.0363973864,-1.8970174521,-1.1186767684|H,1.3841863133,-1.6 55841356,-1.0911827837|H,2.5050090559,-0.0387236245,0.4145050893|H,1.0 108917754,0.027153099,1.5068384581|C,0.5666519996,1.5429742698,-0.2183 000922|C,-0.7944497947,1.4353302835,-0.2300510695|H,1.1482176331,1.415 0632404,-1.143209406|H,1.080395921,2.0882747779,0.5879870869|H,-1.4049 130165,1.8612933317,0.5786922602|H,-1.3366044694,1.194387596,-1.154837 4585||Version=EM64W-G09RevD.01|State=1-A|HF=0.1101824|RMSD=2.827e-009| RMSF=4.760e-003|Dipole=-0.0048391,0.180516,0.0585791|PG=C01 [X(C6H10)] ||@ WE MIGHT AS WELL ATTEMPT TO INTRODUCE A NEW PLANET INTO THE SOLAR SYSTEM, OR TO ANNIHILATE ONE ALREADYIN EXISTENCE, AS TO CREATE OR DESTROY A PARTICLE OF HYDROGEN. ALL THE CHANGES WE CAN PRODUCE CONSIST IN SEPARATING PARTICLES THAT ARE IN A STATE OF ... COMBINATION, AND JOINING THOSE THAT WERE PREVIOUSLY AT A DISTANCE. -- JOHN DALTON, 1810 Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 16 17:20:46 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\but_opt_frez.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.3979023141,-0.5485503383,0.5048384428 C,0,-0.5944432249,-1.2911589117,-0.3107282635 C,0,0.8128456945,-1.1503029069,-0.2959359984 C,0,1.4331089172,-0.2538108964,0.5296451051 H,0,-2.4863750962,-0.5322968292,0.3584439943 H,0,-1.0584115776,-0.1714139532,1.4805647634 H,0,-1.0363973864,-1.8970174521,-1.1186767684 H,0,1.3841863133,-1.655841356,-1.0911827837 H,0,2.5050090559,-0.0387236245,0.4145050893 H,0,1.0108917754,0.027153099,1.5068384581 C,0,0.5666519996,1.5429742698,-0.2183000922 C,0,-0.7944497947,1.4353302835,-0.2300510695 H,0,1.1482176331,1.4150632404,-1.143209406 H,0,1.080395921,2.0882747779,0.5879870869 H,0,-1.4049130165,1.8612933317,0.5786922602 H,0,-1.3366044694,1.194387596,-1.1548374585 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3646 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0984 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0998 calculate D2E/DX2 analytically ! ! R4 R(1,12) 2.2 frozen, calculate D2E/DX2 analyt! ! R5 R(2,3) 1.4144 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.1023 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3675 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.102 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.0993 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.101 calculate D2E/DX2 analytically ! ! R11 R(4,11) 2.1304 frozen, calculate D2E/DX2 analyt! ! R12 R(11,12) 1.3654 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.1 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.1006 calculate D2E/DX2 analytically ! ! R15 R(12,15) 1.0992 calculate D2E/DX2 analytically ! ! R16 R(12,16) 1.0987 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 120.7879 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 122.3507 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 97.4459 calculate D2E/DX2 analytically ! ! A4 A(5,1,6) 114.776 calculate D2E/DX2 analytically ! ! A5 A(5,1,12) 102.3542 calculate D2E/DX2 analytically ! ! A6 A(6,1,12) 84.4023 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6937 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 120.0714 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 117.4714 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.5271 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 117.5561 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 120.0827 calculate D2E/DX2 analytically ! ! A13 A(3,4,9) 120.4845 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 121.9521 calculate D2E/DX2 analytically ! ! A15 A(3,4,11) 99.0029 calculate D2E/DX2 analytically ! ! A16 A(9,4,10) 114.6433 calculate D2E/DX2 analytically ! ! A17 A(9,4,11) 101.2319 calculate D2E/DX2 analytically ! ! A18 A(10,4,11) 86.5835 calculate D2E/DX2 analytically ! ! A19 A(4,11,12) 109.9963 calculate D2E/DX2 analytically ! ! A20 A(4,11,13) 88.9743 calculate D2E/DX2 analytically ! ! A21 A(4,11,14) 88.3282 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 120.7051 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 120.7083 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 115.2639 calculate D2E/DX2 analytically ! ! A25 A(1,12,11) 109.9774 calculate D2E/DX2 analytically ! ! A26 A(1,12,15) 87.211 calculate D2E/DX2 analytically ! ! A27 A(1,12,16) 87.0227 calculate D2E/DX2 analytically ! ! A28 A(11,12,15) 121.1146 calculate D2E/DX2 analytically ! ! A29 A(11,12,16) 121.092 calculate D2E/DX2 analytically ! ! A30 A(15,12,16) 115.4819 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 168.7812 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,7) -0.9553 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) -28.5002 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,7) 161.7633 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) 59.5705 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,7) -110.166 calculate D2E/DX2 analytically ! ! D7 D(2,1,12,11) -51.2613 calculate D2E/DX2 analytically ! ! D8 D(2,1,12,15) -173.4548 calculate D2E/DX2 analytically ! ! D9 D(2,1,12,16) 70.8329 calculate D2E/DX2 analytically ! ! D10 D(5,1,12,11) -175.1151 calculate D2E/DX2 analytically ! ! D11 D(5,1,12,15) 62.6914 calculate D2E/DX2 analytically ! ! D12 D(5,1,12,16) -53.0209 calculate D2E/DX2 analytically ! ! D13 D(6,1,12,11) 70.7055 calculate D2E/DX2 analytically ! ! D14 D(6,1,12,15) -51.488 calculate D2E/DX2 analytically ! ! D15 D(6,1,12,16) -167.2003 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -0.5667 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,8) -170.1132 calculate D2E/DX2 analytically ! ! D18 D(7,2,3,4) 169.425 calculate D2E/DX2 analytically ! ! D19 D(7,2,3,8) -0.1215 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,9) -169.945 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,10) 30.4333 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,11) -61.1544 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,9) -0.6583 calculate D2E/DX2 analytically ! ! D24 D(8,3,4,10) -160.28 calculate D2E/DX2 analytically ! ! D25 D(8,3,4,11) 108.1324 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,12) 52.6921 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,13) -69.7841 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,14) 174.903 calculate D2E/DX2 analytically ! ! D29 D(9,4,11,12) 176.4114 calculate D2E/DX2 analytically ! ! D30 D(9,4,11,13) 53.9352 calculate D2E/DX2 analytically ! ! D31 D(9,4,11,14) -61.3776 calculate D2E/DX2 analytically ! ! D32 D(10,4,11,12) -69.1315 calculate D2E/DX2 analytically ! ! D33 D(10,4,11,13) 168.3923 calculate D2E/DX2 analytically ! ! D34 D(10,4,11,14) 53.0794 calculate D2E/DX2 analytically ! ! D35 D(4,11,12,1) -0.7333 calculate D2E/DX2 analytically ! ! D36 D(4,11,12,15) 98.4124 calculate D2E/DX2 analytically ! ! D37 D(4,11,12,16) -99.6318 calculate D2E/DX2 analytically ! ! D38 D(13,11,12,1) 100.4505 calculate D2E/DX2 analytically ! ! D39 D(13,11,12,15) -160.4038 calculate D2E/DX2 analytically ! ! D40 D(13,11,12,16) 1.5519 calculate D2E/DX2 analytically ! ! D41 D(14,11,12,1) -101.1047 calculate D2E/DX2 analytically ! ! D42 D(14,11,12,15) -1.959 calculate D2E/DX2 analytically ! ! D43 D(14,11,12,16) 159.9968 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.397902 -0.548550 0.504838 2 6 0 -0.594443 -1.291159 -0.310728 3 6 0 0.812846 -1.150303 -0.295936 4 6 0 1.433109 -0.253811 0.529645 5 1 0 -2.486375 -0.532297 0.358444 6 1 0 -1.058412 -0.171414 1.480565 7 1 0 -1.036397 -1.897017 -1.118677 8 1 0 1.384186 -1.655841 -1.091183 9 1 0 2.505009 -0.038724 0.414505 10 1 0 1.010892 0.027153 1.506838 11 6 0 0.566652 1.542974 -0.218300 12 6 0 -0.794450 1.435330 -0.230051 13 1 0 1.148218 1.415063 -1.143209 14 1 0 1.080396 2.088275 0.587987 15 1 0 -1.404913 1.861293 0.578692 16 1 0 -1.336604 1.194388 -1.154837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364611 0.000000 3 C 2.427087 1.414398 0.000000 4 C 2.846421 2.427609 1.367483 0.000000 5 H 1.098394 2.145476 3.419796 3.933093 0.000000 6 H 1.099785 2.162828 2.759671 2.668091 1.851613 7 H 2.141227 1.102347 2.157356 3.393458 2.479271 8 H 3.393139 2.158026 1.102006 2.143634 4.283108 9 H 3.937106 3.420696 2.145636 1.099313 5.016042 10 H 2.671653 2.760180 2.162318 1.100961 3.723261 11 C 2.959202 3.064147 2.705620 2.130401 3.736356 12 C 2.200000 2.735005 3.045199 2.896956 2.660920 13 H 3.613110 3.324685 2.722398 2.380073 4.388330 14 H 3.619630 3.877286 3.367683 2.369214 4.431923 15 H 2.410985 3.374298 3.840982 3.539836 2.635781 16 H 2.407512 2.727868 3.294757 3.550503 2.567768 6 7 8 9 10 6 H 0.000000 7 H 3.119976 0.000000 8 H 3.844957 2.432724 0.000000 9 H 3.721835 4.283160 2.477581 0.000000 10 H 2.078975 3.845407 3.117937 1.852004 0.000000 11 C 2.909656 3.900511 3.415071 2.580589 2.339052 12 C 2.361675 3.457273 3.878575 3.670792 2.873849 13 H 3.777607 3.967748 3.080397 2.526035 2.994646 14 H 3.236879 4.824528 4.114645 2.565880 2.257729 15 H 2.250630 4.140262 4.789342 4.350231 3.172009 16 H 2.981300 3.106158 3.940883 4.329133 3.736000 11 12 13 14 15 11 C 0.000000 12 C 1.365402 0.000000 13 H 1.100017 2.146678 0.000000 14 H 1.100629 2.147224 1.858724 0.000000 15 H 2.150254 1.099170 3.111678 2.495670 0.000000 16 H 2.149651 1.098733 2.494629 3.111007 1.858643 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 -0.715362 1.320759 0.511658 2 6 0 -1.371883 0.436732 -0.294343 3 6 0 -1.066853 -0.944359 -0.286119 4 6 0 -0.090518 -1.456209 0.523070 5 1 0 -0.829167 2.403801 0.368353 6 1 0 -0.285192 1.026689 1.480165 7 1 0 -2.038443 0.805552 -1.091111 8 1 0 -1.514841 -1.570101 -1.074897 9 1 0 0.246800 -2.495371 0.401214 10 1 0 0.154913 -1.005099 1.496917 11 6 0 1.579919 -0.384231 -0.250953 12 6 0 1.313330 0.954880 -0.256810 13 1 0 1.505991 -0.975710 -1.175466 14 1 0 2.194732 -0.831444 0.544905 15 1 0 1.677936 1.610131 0.546859 16 1 0 0.995477 1.466123 -1.175949 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3516331 3.8269988 2.4375480 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 142.1424280922 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: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\but_opt_frez.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.110182399748 A.U. after 2 cycles NFock= 1 Conv=0.29D-09 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.55D-01 Max=3.19D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.55D-02 Max=2.39D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=6.07D-03 Max=3.27D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.01D-03 Max=1.11D-02 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=2.37D-04 Max=2.19D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=4.49D-05 Max=4.01D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=8.46D-06 Max=8.84D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 50 RMS=1.12D-06 Max=5.97D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=1.42D-07 Max=6.34D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 2 RMS=1.44D-08 Max=7.38D-08 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=1.59D-09 Max=7.04D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 58.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36596 -1.17614 -1.11246 -0.88913 -0.80796 Alpha occ. eigenvalues -- -0.68603 -0.61987 -0.58479 -0.53515 -0.51249 Alpha occ. eigenvalues -- -0.50065 -0.46478 -0.45538 -0.43849 -0.42436 Alpha occ. eigenvalues -- -0.33178 -0.32292 Alpha virt. eigenvalues -- 0.02080 0.03910 0.10409 0.15153 0.15458 Alpha virt. eigenvalues -- 0.15762 0.16241 0.16780 0.16934 0.18864 Alpha virt. eigenvalues -- 0.19084 0.19119 0.20684 0.20722 0.21161 Alpha virt. eigenvalues -- 0.21745 0.22291 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.177995 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.158479 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.166775 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.168985 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.894937 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.887473 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.878618 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878265 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.895919 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.888434 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.215165 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.222466 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 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.890224 0.000000 0.000000 0.000000 14 H 0.000000 0.893711 0.000000 0.000000 15 H 0.000000 0.000000 0.893517 0.000000 16 H 0.000000 0.000000 0.000000 0.889037 Mulliken charges: 1 1 C -0.177995 2 C -0.158479 3 C -0.166775 4 C -0.168985 5 H 0.105063 6 H 0.112527 7 H 0.121382 8 H 0.121735 9 H 0.104081 10 H 0.111566 11 C -0.215165 12 C -0.222466 13 H 0.109776 14 H 0.106289 15 H 0.106483 16 H 0.110963 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.039595 2 C -0.037097 3 C -0.045040 4 C 0.046662 11 C 0.000900 12 C -0.005020 APT charges: 1 1 C -0.061749 2 C -0.161033 3 C -0.187016 4 C -0.038791 5 H 0.078836 6 H 0.054791 7 H 0.099914 8 H 0.102107 9 H 0.079085 10 H 0.051577 11 C -0.143846 12 C -0.148686 13 H 0.061339 14 H 0.075304 15 H 0.074954 16 H 0.063189 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.071878 2 C -0.061119 3 C -0.084908 4 C 0.091871 11 C -0.007202 12 C -0.010543 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4566 Y= 0.0658 Z= 0.1415 Tot= 0.4825 N-N= 1.421424280922D+02 E-N=-2.402044175316D+02 KE=-2.140338233019D+01 Exact polarizability: 60.541 -2.953 73.499 11.713 2.699 41.020 Approx polarizability: 48.749 -2.553 61.880 10.571 2.432 28.951 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -657.1585 -84.8673 -75.8447 -34.9575 -0.0060 0.0056 Low frequencies --- 0.0099 121.4066 252.0037 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 3.5718403 1.5719500 1.3877857 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -657.1580 118.8953 251.3160 Red. masses -- 7.0459 1.9872 4.2078 Frc consts -- 1.7928 0.0166 0.1566 IR Inten -- 9.9608 0.2366 0.1679 Atom AN X Y Z X Y Z X Y Z 1 6 0.32 -0.04 -0.09 0.05 -0.03 0.07 -0.23 0.10 0.07 2 6 0.00 -0.08 -0.03 0.00 0.03 0.05 -0.12 0.06 0.05 3 6 -0.03 0.08 -0.03 -0.01 0.02 -0.05 0.10 0.10 -0.05 4 6 0.32 0.19 -0.11 -0.04 -0.05 -0.07 0.16 0.18 -0.06 5 1 0.23 -0.05 -0.11 0.04 -0.02 0.14 -0.31 0.09 0.07 6 1 -0.23 -0.02 0.17 0.11 -0.09 0.02 -0.10 0.13 0.01 7 1 -0.09 0.03 0.10 -0.04 0.08 0.10 -0.22 0.00 0.09 8 1 -0.07 -0.07 0.11 0.00 0.09 -0.11 0.20 0.09 -0.09 9 1 0.16 0.13 -0.09 -0.03 -0.04 -0.14 0.19 0.19 -0.04 10 1 -0.22 -0.09 0.16 -0.07 -0.13 -0.02 0.05 0.17 -0.02 11 6 -0.32 -0.17 0.14 0.06 0.03 0.17 0.13 -0.20 0.00 12 6 -0.32 0.03 0.12 -0.06 0.00 -0.17 -0.03 -0.23 0.00 13 1 0.17 0.08 -0.07 0.24 -0.19 0.30 0.27 -0.20 -0.01 14 1 0.14 0.08 -0.06 -0.02 0.27 0.37 0.22 -0.11 -0.01 15 1 0.15 -0.02 -0.05 -0.09 0.25 -0.36 -0.15 -0.19 0.00 16 1 0.19 -0.01 -0.08 -0.13 -0.27 -0.30 -0.18 -0.30 0.02 4 5 6 A A A Frequencies -- 255.1687 378.3718 386.7827 Red. masses -- 2.9836 2.7729 1.9621 Frc consts -- 0.1145 0.2339 0.1729 IR Inten -- 0.9414 0.1566 1.9243 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.16 -0.06 0.22 -0.05 0.02 0.05 -0.06 2 6 0.18 0.04 -0.09 0.12 0.03 0.04 -0.08 -0.03 0.12 3 6 0.17 0.03 -0.08 0.05 0.02 0.10 0.14 0.02 -0.09 4 6 -0.04 0.01 0.16 0.05 -0.23 -0.07 -0.02 -0.05 0.05 5 1 -0.05 -0.01 0.28 -0.10 0.19 -0.31 -0.15 0.03 -0.09 6 1 -0.13 -0.11 0.17 -0.14 0.42 0.05 0.26 0.15 -0.14 7 1 0.40 0.10 -0.24 0.22 -0.08 -0.11 -0.37 -0.09 0.32 8 1 0.37 0.06 -0.21 -0.06 0.10 0.08 0.42 0.13 -0.34 9 1 -0.06 -0.01 0.28 -0.06 -0.24 -0.33 0.07 -0.02 -0.02 10 1 -0.13 0.06 0.15 0.19 -0.42 -0.02 -0.24 -0.14 0.14 11 6 -0.13 -0.03 -0.08 -0.04 -0.01 0.01 -0.13 -0.01 0.02 12 6 -0.14 -0.03 -0.08 -0.11 -0.03 0.03 0.08 0.03 -0.02 13 1 -0.21 -0.04 -0.06 0.02 0.00 0.00 -0.19 0.00 0.01 14 1 -0.06 -0.01 -0.12 -0.02 0.02 0.01 -0.16 -0.07 0.02 15 1 -0.07 -0.01 -0.12 -0.13 -0.02 0.03 0.16 -0.01 -0.02 16 1 -0.21 -0.05 -0.06 -0.09 -0.04 0.01 0.13 0.06 -0.01 7 8 9 A A A Frequencies -- 535.9562 619.6910 650.3206 Red. masses -- 3.5584 2.0996 1.0882 Frc consts -- 0.6022 0.4750 0.2711 IR Inten -- 2.0550 0.1536 0.2563 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.01 -0.09 0.00 0.07 0.06 0.00 -0.01 0.02 2 6 -0.05 -0.01 0.08 0.13 -0.09 0.13 -0.01 0.00 0.02 3 6 0.04 0.01 -0.08 -0.08 -0.13 -0.12 0.00 0.00 0.02 4 6 -0.14 -0.04 0.09 -0.03 0.06 -0.07 0.00 0.01 0.02 5 1 0.28 0.01 -0.26 -0.19 0.02 -0.29 0.09 0.00 -0.02 6 1 0.01 0.12 0.02 0.01 0.49 0.17 -0.10 -0.02 0.06 7 1 -0.21 0.02 0.22 0.21 0.02 0.09 0.06 0.00 -0.03 8 1 0.20 0.10 -0.23 -0.21 -0.07 -0.08 0.07 0.03 -0.03 9 1 -0.15 -0.05 0.21 0.14 0.09 0.31 0.06 0.03 -0.03 10 1 -0.08 0.12 -0.01 -0.21 0.45 -0.18 -0.07 -0.03 0.05 11 6 0.24 0.05 -0.10 -0.01 0.00 0.00 -0.01 0.00 -0.05 12 6 -0.26 -0.05 0.11 0.02 0.00 -0.01 0.00 0.00 -0.05 13 1 0.24 0.06 -0.10 0.03 0.00 0.00 0.45 0.02 -0.09 14 1 0.23 0.05 -0.11 -0.05 0.00 0.03 -0.38 -0.01 0.24 15 1 -0.27 -0.06 0.13 0.01 0.00 0.00 -0.40 -0.15 0.26 16 1 -0.26 -0.04 0.11 0.03 0.00 -0.01 0.49 0.16 -0.12 10 11 12 A A A Frequencies -- 699.8832 805.2038 856.6447 Red. masses -- 1.1231 1.2731 1.0329 Frc consts -- 0.3241 0.4863 0.4466 IR Inten -- 22.5621 1.6824 0.4015 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.02 0.03 0.02 -0.03 0.00 0.00 0.00 2 6 -0.05 -0.01 0.04 0.07 0.00 -0.03 -0.01 0.00 0.00 3 6 -0.04 -0.01 0.03 -0.08 -0.04 0.04 0.00 0.00 0.00 4 6 -0.01 0.02 0.01 -0.03 0.03 0.03 0.00 0.00 0.00 5 1 0.40 -0.02 -0.33 -0.42 0.02 0.28 0.02 0.00 -0.02 6 1 -0.31 0.07 0.17 0.34 -0.02 -0.18 0.02 0.01 -0.01 7 1 0.30 0.03 -0.24 0.02 -0.01 0.01 0.04 0.00 -0.04 8 1 0.28 0.09 -0.24 0.10 0.02 -0.10 0.03 0.01 -0.03 9 1 0.29 0.15 -0.26 0.43 0.22 -0.35 0.00 0.00 0.00 10 1 -0.19 -0.14 0.12 -0.32 -0.20 0.20 0.03 0.00 -0.01 11 6 0.02 0.01 0.00 0.03 0.00 -0.02 -0.02 0.00 -0.03 12 6 0.04 0.00 -0.01 -0.03 -0.02 0.02 -0.01 0.00 -0.03 13 1 -0.13 0.01 0.00 0.06 0.03 -0.04 0.09 -0.41 0.25 14 1 0.08 -0.02 -0.07 0.01 -0.01 -0.01 0.07 0.45 0.18 15 1 0.09 0.05 -0.08 -0.02 -0.03 0.03 0.31 -0.37 0.16 16 1 -0.10 -0.06 0.00 -0.07 0.01 0.04 -0.15 0.40 0.27 13 14 15 A A A Frequencies -- 932.2271 955.4357 959.3908 Red. masses -- 1.1338 1.1779 1.0658 Frc consts -- 0.5806 0.6335 0.5780 IR Inten -- 17.9081 10.8169 1.9961 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.01 0.01 0.02 -0.04 -0.01 -0.01 0.01 2 6 0.05 0.03 -0.04 -0.03 0.03 0.03 -0.01 -0.01 -0.01 3 6 0.05 -0.02 -0.03 -0.01 -0.03 0.04 0.02 0.02 -0.01 4 6 -0.01 -0.03 0.01 0.03 -0.01 -0.05 0.00 0.00 0.02 5 1 0.46 0.06 -0.05 0.22 0.05 0.14 -0.03 -0.03 -0.10 6 1 -0.07 -0.14 -0.01 0.37 -0.17 -0.24 0.00 0.07 0.03 7 1 -0.33 -0.05 0.25 0.26 -0.01 -0.23 0.02 0.00 -0.03 8 1 -0.32 -0.10 0.25 0.19 0.10 -0.18 -0.12 -0.06 0.14 9 1 0.47 0.15 -0.08 0.16 0.01 0.19 -0.09 -0.03 0.00 10 1 -0.16 0.07 0.01 0.21 0.29 -0.22 -0.16 -0.10 0.10 11 6 -0.02 0.01 0.00 -0.05 0.01 0.01 -0.01 -0.01 -0.04 12 6 0.00 -0.02 0.00 -0.01 -0.02 0.03 0.02 0.01 0.03 13 1 -0.14 -0.05 0.05 -0.01 0.02 0.00 0.52 0.16 -0.19 14 1 -0.15 -0.03 0.08 -0.31 -0.11 0.15 -0.35 -0.11 0.17 15 1 -0.13 -0.03 0.07 -0.11 0.02 0.04 0.41 0.09 -0.22 16 1 -0.18 -0.01 0.07 -0.30 -0.07 0.10 -0.38 -0.08 0.11 16 17 18 A A A Frequencies -- 989.3595 997.2516 1060.3075 Red. masses -- 1.4698 1.2391 1.1283 Frc consts -- 0.8476 0.7261 0.7474 IR Inten -- 2.5344 0.8076 0.4536 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.03 0.00 0.09 -0.03 0.03 -0.01 0.00 2 6 0.11 0.01 -0.08 -0.04 0.01 0.03 -0.01 0.01 -0.01 3 6 -0.10 -0.04 0.08 -0.01 -0.02 0.01 0.01 0.01 0.01 4 6 0.03 0.01 -0.03 0.02 -0.09 -0.02 -0.02 -0.01 0.00 5 1 0.19 0.03 -0.03 0.03 0.13 0.43 -0.21 -0.02 0.08 6 1 -0.17 -0.05 0.06 -0.32 -0.28 0.02 -0.27 0.05 0.14 7 1 -0.48 -0.08 0.38 0.07 -0.10 -0.12 -0.07 -0.01 0.03 8 1 0.45 0.16 -0.40 -0.09 0.09 -0.03 0.07 0.02 -0.03 9 1 -0.18 -0.08 0.16 0.16 -0.07 0.39 0.25 0.10 -0.12 10 1 0.05 0.05 -0.05 -0.42 0.12 0.02 0.31 0.18 -0.17 11 6 -0.01 -0.01 0.00 0.02 -0.02 -0.01 0.04 0.02 -0.03 12 6 0.02 0.01 0.00 0.00 0.02 0.00 -0.06 -0.01 0.04 13 1 0.15 0.04 -0.05 0.13 0.04 -0.05 -0.23 -0.14 0.10 14 1 -0.02 0.01 0.02 0.19 0.07 -0.10 -0.37 -0.13 0.21 15 1 0.08 0.03 -0.05 0.23 0.01 -0.10 0.40 0.03 -0.21 16 1 -0.09 -0.02 0.02 0.17 0.02 -0.06 0.30 -0.05 -0.12 19 20 21 A A A Frequencies -- 1084.5199 1094.2969 1111.4796 Red. masses -- 1.4341 1.4121 1.2441 Frc consts -- 0.9938 0.9963 0.9055 IR Inten -- 8.4091 18.9766 42.7433 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.07 0.07 0.08 -0.08 -0.02 0.01 0.01 -0.02 2 6 -0.02 0.05 -0.07 -0.03 0.04 -0.04 0.01 -0.02 0.02 3 6 0.00 0.04 0.05 0.01 0.06 0.06 -0.01 0.00 0.02 4 6 0.04 -0.07 -0.03 0.02 -0.07 -0.02 0.07 0.05 -0.05 5 1 0.08 -0.10 -0.38 -0.47 -0.12 -0.09 -0.03 0.01 0.05 6 1 0.50 0.23 -0.11 -0.31 0.21 0.22 -0.07 -0.05 0.01 7 1 -0.02 0.17 -0.01 -0.06 0.16 0.05 0.02 -0.08 -0.02 8 1 -0.05 0.14 0.00 -0.03 0.20 -0.04 -0.01 -0.01 0.03 9 1 0.15 -0.06 0.30 0.25 0.00 0.20 -0.36 -0.12 0.13 10 1 -0.35 0.09 0.02 -0.13 0.19 -0.09 -0.43 -0.21 0.19 11 6 0.03 0.01 0.00 -0.02 -0.01 0.00 0.08 0.03 -0.03 12 6 -0.06 0.00 0.01 0.07 0.01 -0.03 -0.01 0.00 -0.01 13 1 -0.08 0.02 0.00 -0.02 -0.03 0.02 -0.48 -0.17 0.15 14 1 0.05 0.00 -0.03 -0.03 0.01 0.02 -0.39 -0.19 0.20 15 1 0.20 -0.02 -0.09 -0.33 0.01 0.15 -0.10 -0.02 0.05 16 1 0.34 0.05 -0.09 -0.37 -0.02 0.11 -0.11 0.04 0.05 22 23 24 A A A Frequencies -- 1169.9441 1206.3796 1273.2808 Red. masses -- 1.4983 1.2138 1.1622 Frc consts -- 1.2084 1.0408 1.1102 IR Inten -- 0.1272 0.2565 0.3396 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.02 0.05 0.01 -0.04 0.00 -0.06 2 6 0.00 0.00 0.00 -0.06 0.05 -0.03 0.02 -0.04 0.02 3 6 0.00 0.00 0.00 -0.03 -0.07 -0.03 0.00 -0.04 -0.02 4 6 -0.01 0.00 0.00 0.04 -0.04 0.01 0.04 0.02 0.06 5 1 -0.01 0.00 0.02 0.02 0.07 0.09 0.00 -0.01 -0.04 6 1 -0.06 0.01 0.03 -0.02 0.11 0.04 -0.08 -0.19 -0.09 7 1 -0.01 -0.01 0.00 0.06 0.66 0.15 0.12 0.61 0.22 8 1 0.02 0.00 0.00 0.33 -0.57 0.16 -0.37 0.50 -0.23 9 1 0.02 0.01 -0.02 0.04 -0.05 0.10 0.00 0.00 0.04 10 1 0.07 0.05 -0.04 0.02 -0.11 0.04 0.15 -0.14 0.10 11 6 0.05 0.01 0.14 0.01 0.00 0.00 0.01 0.00 0.00 12 6 -0.05 -0.01 -0.14 0.00 0.00 0.00 -0.01 0.00 0.00 13 1 -0.06 0.45 -0.16 -0.02 -0.01 0.00 -0.01 0.00 0.00 14 1 -0.04 -0.48 -0.11 -0.03 -0.01 0.02 -0.04 -0.02 0.02 15 1 0.22 -0.42 0.11 -0.02 0.00 0.01 0.04 0.00 -0.02 16 1 -0.10 0.43 0.15 -0.02 0.00 0.00 0.01 0.01 0.00 25 26 27 A A A Frequencies -- 1368.0200 1375.4752 1396.1341 Red. masses -- 1.0834 1.3449 1.0980 Frc consts -- 1.1946 1.4992 1.2610 IR Inten -- 0.0783 0.5222 0.6404 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 0.04 0.01 0.04 -0.01 -0.02 -0.03 2 6 0.02 -0.01 0.02 -0.07 0.06 -0.06 -0.02 -0.03 -0.03 3 6 0.02 0.02 0.02 -0.04 -0.08 -0.06 0.03 -0.03 0.03 4 6 -0.01 0.01 -0.02 0.04 0.01 0.04 0.02 -0.01 0.03 5 1 -0.05 -0.03 -0.06 0.08 0.06 0.22 0.24 0.08 0.43 6 1 -0.06 -0.14 -0.04 0.08 0.43 0.16 0.05 0.46 0.11 7 1 0.04 0.09 0.06 -0.12 -0.27 -0.17 0.00 0.12 0.02 8 1 0.07 -0.06 0.06 -0.21 0.18 -0.16 -0.06 0.12 -0.04 9 1 -0.07 0.00 -0.07 0.11 -0.02 0.24 -0.24 -0.04 -0.42 10 1 -0.12 0.11 -0.04 0.26 -0.38 0.17 -0.22 0.38 -0.10 11 6 -0.01 0.04 0.00 0.01 0.01 0.00 0.00 -0.02 0.00 12 6 0.01 -0.04 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 13 1 -0.19 0.40 -0.20 -0.11 0.16 -0.08 -0.05 0.07 -0.05 14 1 -0.01 0.44 0.21 -0.05 0.16 0.12 0.00 0.09 0.06 15 1 0.15 -0.39 0.20 0.02 -0.17 0.11 -0.04 0.09 -0.06 16 1 -0.01 -0.42 -0.19 -0.03 -0.18 -0.08 0.01 0.09 0.05 28 29 30 A A A Frequencies -- 1398.9448 1483.9775 1591.0491 Red. masses -- 1.1148 1.8373 4.8414 Frc consts -- 1.2854 2.3839 7.2209 IR Inten -- 0.6380 2.0981 2.7250 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.07 0.07 0.09 0.02 -0.09 -0.08 2 6 0.00 -0.01 -0.01 -0.07 0.12 -0.04 0.02 0.19 0.06 3 6 0.01 -0.01 0.01 -0.01 -0.14 -0.04 0.11 -0.17 0.07 4 6 0.01 0.00 0.00 0.09 -0.04 0.09 -0.03 0.10 -0.09 5 1 0.05 0.02 0.09 -0.27 -0.03 -0.43 -0.09 -0.07 0.04 6 1 0.03 0.10 0.02 0.00 -0.40 -0.04 -0.21 0.10 0.08 7 1 0.00 0.03 0.01 -0.08 -0.12 -0.13 -0.04 -0.01 0.03 8 1 -0.02 0.03 -0.01 -0.12 0.06 -0.13 -0.04 0.01 0.03 9 1 -0.06 -0.01 -0.09 -0.26 -0.09 -0.43 -0.13 0.03 0.06 10 1 -0.07 0.08 -0.02 -0.17 0.37 -0.05 -0.16 -0.20 0.08 11 6 -0.02 0.07 0.00 0.00 0.00 0.00 -0.13 0.31 0.02 12 6 -0.01 0.07 0.00 0.00 0.00 0.00 0.01 -0.34 0.02 13 1 0.23 -0.35 0.23 0.00 0.00 0.00 0.29 -0.01 0.18 14 1 0.03 -0.38 -0.27 -0.01 0.00 0.01 0.11 -0.04 -0.34 15 1 0.13 -0.38 0.28 -0.01 0.00 0.01 0.06 0.08 -0.33 16 1 -0.07 -0.43 -0.25 0.00 0.00 0.00 0.25 0.12 0.18 31 32 33 A A A Frequencies -- 1735.3415 1746.2471 3145.1721 Red. masses -- 7.1375 8.6360 1.0965 Frc consts -- 12.6639 15.5159 6.3909 IR Inten -- 3.4309 0.1906 0.2869 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.19 0.18 -0.12 -0.24 -0.20 0.00 0.00 0.00 2 6 -0.16 -0.17 -0.20 0.11 0.45 0.20 0.00 0.00 0.00 3 6 0.31 -0.22 0.26 0.14 -0.27 0.07 -0.01 -0.01 -0.01 4 6 -0.26 0.17 -0.24 -0.09 0.08 -0.09 0.00 0.03 0.03 5 1 -0.07 0.13 -0.13 0.00 -0.17 0.04 0.00 -0.03 0.00 6 1 0.09 -0.14 0.10 -0.17 0.19 -0.06 0.03 -0.02 0.06 7 1 -0.05 0.33 -0.02 0.00 -0.10 0.06 -0.04 0.02 -0.05 8 1 -0.10 0.32 0.03 0.02 -0.08 0.04 0.08 0.11 0.14 9 1 -0.02 0.20 0.13 -0.07 0.06 -0.03 0.07 -0.19 -0.01 10 1 -0.04 -0.24 -0.10 -0.05 -0.13 0.00 -0.09 -0.15 -0.34 11 6 0.01 -0.09 0.01 0.05 -0.31 0.01 -0.03 0.00 -0.06 12 6 -0.01 0.08 0.00 -0.08 0.31 0.01 0.02 0.00 0.04 13 1 -0.02 0.01 -0.06 -0.06 0.00 -0.18 0.02 0.26 0.38 14 1 0.06 0.04 0.03 0.10 0.03 0.16 0.30 -0.23 0.37 15 1 -0.01 0.01 0.06 0.12 0.01 0.16 -0.12 -0.23 -0.27 16 1 -0.02 0.00 -0.04 -0.05 -0.02 -0.19 -0.10 0.17 -0.29 34 35 36 A A A Frequencies -- 3148.8074 3152.6318 3174.1000 Red. masses -- 1.0943 1.0896 1.0877 Frc consts -- 6.3925 6.3806 6.4564 IR Inten -- 1.4249 1.6940 9.0117 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 -0.02 0.05 -0.05 -0.01 0.03 -0.03 2 6 0.00 0.00 0.00 0.03 -0.01 0.03 -0.03 0.02 -0.03 3 6 -0.01 -0.02 -0.02 0.00 -0.01 -0.01 0.02 0.03 0.03 4 6 0.00 0.05 0.05 0.00 0.00 0.00 0.00 0.03 0.02 5 1 0.00 0.04 0.00 0.03 -0.42 0.03 0.02 -0.27 0.02 6 1 -0.03 0.02 -0.08 0.27 -0.17 0.62 0.14 -0.08 0.32 7 1 -0.01 0.01 -0.02 -0.34 0.19 -0.40 0.34 -0.18 0.40 8 1 0.16 0.22 0.28 0.04 0.06 0.07 -0.25 -0.34 -0.43 9 1 0.13 -0.38 -0.02 -0.01 0.01 0.00 0.07 -0.20 -0.01 10 1 -0.16 -0.26 -0.60 0.01 0.01 0.02 -0.06 -0.10 -0.24 11 6 0.01 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.01 12 6 -0.01 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 -0.13 -0.20 0.00 -0.04 -0.06 0.00 -0.03 -0.04 14 1 -0.14 0.11 -0.18 -0.05 0.04 -0.07 -0.02 0.02 -0.03 15 1 0.08 0.14 0.17 0.01 0.01 0.01 -0.01 -0.02 -0.03 16 1 0.06 -0.10 0.17 0.01 -0.01 0.03 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3177.0943 3182.2126 3189.4684 Red. masses -- 1.1083 1.0884 1.0518 Frc consts -- 6.5910 6.4941 6.3038 IR Inten -- 5.4738 45.5450 13.8828 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.02 -0.02 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.03 0.02 -0.04 0.00 0.00 0.00 3 6 0.00 -0.01 -0.01 -0.02 -0.03 -0.04 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.01 0.01 -0.01 5 1 0.00 0.04 -0.01 0.01 -0.16 0.01 0.00 0.04 -0.01 6 1 0.00 0.00 -0.01 0.11 -0.07 0.25 0.01 -0.01 0.02 7 1 0.04 -0.02 0.05 0.37 -0.20 0.44 0.02 -0.01 0.02 8 1 0.06 0.08 0.10 0.27 0.37 0.46 0.01 0.02 0.02 9 1 0.01 -0.03 0.00 -0.04 0.10 0.00 0.05 -0.14 -0.02 10 1 0.01 0.01 0.03 0.06 0.09 0.21 0.02 0.04 0.08 11 6 0.02 0.00 0.05 0.00 0.00 -0.01 0.02 -0.05 -0.02 12 6 0.03 0.01 0.07 0.00 0.00 -0.01 0.00 0.02 -0.01 13 1 -0.01 -0.18 -0.25 0.00 0.01 0.01 0.05 0.37 0.60 14 1 -0.28 0.22 -0.35 0.05 -0.04 0.06 -0.29 0.20 -0.39 15 1 -0.20 -0.38 -0.44 0.03 0.06 0.06 -0.07 -0.12 -0.16 16 1 -0.14 0.25 -0.39 0.01 -0.02 0.03 0.11 -0.17 0.31 40 41 42 A A A Frequencies -- 3197.1794 3201.6059 3203.7308 Red. masses -- 1.0542 1.0518 1.0514 Frc consts -- 6.3489 6.3522 6.3583 IR Inten -- 19.0917 5.3294 38.3090 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 -0.01 -0.04 -0.02 -0.01 -0.04 -0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 -0.05 0.03 -0.01 0.01 0.00 0.00 0.00 0.00 5 1 -0.01 0.10 -0.02 -0.06 0.56 -0.08 -0.06 0.59 -0.09 6 1 0.04 -0.03 0.09 0.14 -0.11 0.30 0.15 -0.12 0.35 7 1 0.03 -0.02 0.04 0.00 0.00 0.00 0.01 -0.01 0.01 8 1 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.02 -0.02 -0.03 9 1 -0.25 0.77 0.10 0.05 -0.15 -0.02 0.01 -0.02 0.00 10 1 -0.10 -0.22 -0.44 0.02 0.04 0.08 0.00 0.00 -0.01 11 6 0.00 -0.01 0.00 -0.01 0.02 0.00 0.01 -0.01 0.00 12 6 0.00 0.01 0.00 0.00 0.04 -0.01 0.00 -0.04 0.00 13 1 0.00 0.03 0.05 -0.02 -0.14 -0.22 0.02 0.10 0.17 14 1 -0.05 0.03 -0.06 0.14 -0.10 0.19 -0.10 0.07 -0.13 15 1 -0.04 -0.07 -0.10 -0.13 -0.23 -0.30 0.15 0.25 0.33 16 1 0.04 -0.06 0.12 0.14 -0.21 0.39 -0.14 0.21 -0.39 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 414.72733 471.58133 740.39208 X 0.99540 -0.09143 0.02863 Y 0.09128 0.99580 0.00682 Z -0.02914 -0.00418 0.99957 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20885 0.18367 0.11698 Rotational constants (GHZ): 4.35163 3.82700 2.43755 1 imaginary frequencies ignored. Zero-point vibrational energy 372393.3 (Joules/Mol) 89.00414 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 171.06 361.59 367.13 544.39 556.49 (Kelvin) 771.12 891.60 935.67 1006.97 1158.51 1232.52 1341.27 1374.66 1380.35 1423.47 1434.82 1525.54 1560.38 1574.45 1599.17 1683.29 1735.71 1831.96 1968.27 1979.00 2008.72 2012.77 2135.11 2289.16 2496.77 2512.46 4525.20 4530.43 4535.93 4566.82 4571.12 4578.49 4588.93 4600.02 4606.39 4609.45 Zero-point correction= 0.141837 (Hartree/Particle) Thermal correction to Energy= 0.148129 Thermal correction to Enthalpy= 0.149073 Thermal correction to Gibbs Free Energy= 0.112366 Sum of electronic and zero-point Energies= 0.252020 Sum of electronic and thermal Energies= 0.258311 Sum of electronic and thermal Enthalpies= 0.259255 Sum of electronic and thermal Free Energies= 0.222549 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.952 24.021 77.256 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 91.175 18.060 11.653 Vibration 1 0.609 1.934 3.118 Vibration 2 0.663 1.761 1.721 Vibration 3 0.666 1.754 1.695 Vibration 4 0.749 1.516 1.046 Vibration 5 0.755 1.498 1.013 Vibration 6 0.891 1.171 0.574 Vibration 7 0.980 0.990 0.417 Q Log10(Q) Ln(Q) Total Bot 0.206672D-51 -51.684719 -119.008463 Total V=0 0.359491D+14 13.555688 31.213125 Vib (Bot) 0.519095D-64 -64.284753 -148.021114 Vib (Bot) 1 0.171924D+01 0.235337 0.541883 Vib (Bot) 2 0.776114D+00 -0.110075 -0.253456 Vib (Bot) 3 0.762984D+00 -0.117484 -0.270518 Vib (Bot) 4 0.478395D+00 -0.320213 -0.737318 Vib (Bot) 5 0.465231D+00 -0.332331 -0.765221 Vib (Bot) 6 0.296741D+00 -0.527622 -1.214896 Vib (Bot) 7 0.236067D+00 -0.626965 -1.443641 Vib (V=0) 0.902930D+01 0.955654 2.200474 Vib (V=0) 1 0.229047D+01 0.359925 0.828758 Vib (V=0) 2 0.142323D+01 0.153275 0.352929 Vib (V=0) 3 0.141222D+01 0.149902 0.345163 Vib (V=0) 4 0.119200D+01 0.076276 0.175631 Vib (V=0) 5 0.118296D+01 0.072972 0.168023 Vib (V=0) 6 0.108143D+01 0.033996 0.078280 Vib (V=0) 7 0.105293D+01 0.022398 0.051573 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136219D+06 5.134237 11.822017 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003782522 -0.012055195 0.004572742 2 6 -0.000037805 -0.000114682 -0.000078490 3 6 0.000177744 0.000025134 0.000028924 4 6 0.007700528 -0.016097751 0.006667278 5 1 0.000006291 0.000006965 -0.000008639 6 1 0.000017534 -0.000009807 -0.000000218 7 1 0.000025952 0.000018170 0.000013077 8 1 -0.000024218 0.000020834 0.000027596 9 1 -0.000022021 -0.000007675 -0.000012132 10 1 -0.000015249 -0.000028405 -0.000015926 11 6 -0.007713792 0.016083741 -0.006712181 12 6 0.003682460 0.012120559 -0.004493705 13 1 -0.000026273 0.000017519 0.000002642 14 1 -0.000007966 0.000003077 -0.000004259 15 1 0.000010775 0.000015502 -0.000002362 16 1 0.000008561 0.000002015 0.000015653 ------------------------------------------------------------------- Cartesian Forces: Max 0.016097751 RMS 0.004759637 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018446451 RMS 0.002453244 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00186 0.01028 0.01224 0.01775 0.02059 Eigenvalues --- 0.02404 0.02634 0.02672 0.02849 0.03025 Eigenvalues --- 0.03137 0.03796 0.04324 0.04490 0.05084 Eigenvalues --- 0.05194 0.05300 0.05338 0.05503 0.06451 Eigenvalues --- 0.06621 0.06872 0.11474 0.11690 0.12415 Eigenvalues --- 0.15583 0.34565 0.34640 0.34704 0.34801 Eigenvalues --- 0.35388 0.36033 0.36733 0.37027 0.37220 Eigenvalues --- 0.37467 0.46839 0.64545 0.64980 0.73567 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 78.49 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00078765 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57874 0.00056 0.00000 0.00022 0.00022 2.57896 R2 2.07566 0.00000 0.00000 -0.00004 -0.00004 2.07563 R3 2.07829 0.00000 0.00000 0.00000 0.00000 2.07829 R4 4.15740 0.01364 0.00000 0.00000 0.00000 4.15740 R5 2.67282 0.00074 0.00000 0.00018 0.00018 2.67301 R6 2.08313 -0.00003 0.00000 -0.00012 -0.00012 2.08301 R7 2.58417 0.00016 0.00000 -0.00010 -0.00010 2.58406 R8 2.08249 -0.00004 0.00000 -0.00014 -0.00014 2.08235 R9 2.07740 -0.00002 0.00000 -0.00006 -0.00006 2.07734 R10 2.08051 -0.00002 0.00000 -0.00004 -0.00004 2.08048 R11 4.02587 0.01845 0.00000 0.00000 0.00000 4.02587 R12 2.58024 -0.00068 0.00000 0.00003 0.00003 2.58027 R13 2.07873 -0.00002 0.00000 -0.00006 -0.00006 2.07867 R14 2.07989 -0.00001 0.00000 -0.00002 -0.00002 2.07987 R15 2.07713 0.00000 0.00000 0.00000 0.00000 2.07713 R16 2.07631 -0.00002 0.00000 -0.00005 -0.00005 2.07626 A1 2.10815 0.00013 0.00000 0.00000 0.00000 2.10815 A2 2.13542 -0.00021 0.00000 -0.00023 -0.00023 2.13519 A3 1.70075 0.00076 0.00000 0.00040 0.00040 1.70115 A4 2.00322 0.00001 0.00000 0.00020 0.00020 2.00342 A5 1.78642 -0.00081 0.00000 -0.00032 -0.00032 1.78610 A6 1.47310 0.00021 0.00000 0.00000 0.00000 1.47310 A7 2.12396 0.00058 0.00000 -0.00016 -0.00016 2.12380 A8 2.09564 -0.00033 0.00000 0.00018 0.00018 2.09583 A9 2.05026 -0.00020 0.00000 -0.00007 -0.00007 2.05019 A10 2.12105 0.00042 0.00000 -0.00018 -0.00018 2.12086 A11 2.05174 -0.00021 0.00000 -0.00001 -0.00001 2.05173 A12 2.09584 -0.00015 0.00000 0.00016 0.00016 2.09600 A13 2.10285 0.00017 0.00000 -0.00005 -0.00005 2.10280 A14 2.12846 -0.00018 0.00000 -0.00023 -0.00023 2.12823 A15 1.72793 -0.00002 0.00000 0.00016 0.00016 1.72808 A16 2.00090 0.00001 0.00000 0.00023 0.00023 2.00113 A17 1.76683 -0.00008 0.00000 -0.00028 -0.00028 1.76655 A18 1.51117 0.00009 0.00000 0.00027 0.00027 1.51143 A19 1.91980 -0.00129 0.00000 -0.00042 -0.00042 1.91938 A20 1.55290 0.00053 0.00000 0.00079 0.00079 1.55369 A21 1.54162 0.00056 0.00000 -0.00018 -0.00018 1.54143 A22 2.10670 -0.00010 0.00000 -0.00013 -0.00013 2.10657 A23 2.10676 0.00022 0.00000 -0.00001 -0.00001 2.10675 A24 2.01173 -0.00003 0.00000 0.00009 0.00009 2.01183 A25 1.91947 -0.00051 0.00000 0.00026 0.00026 1.91973 A26 1.52212 0.00018 0.00000 0.00055 0.00055 1.52267 A27 1.51883 0.00025 0.00000 -0.00054 -0.00054 1.51830 A28 2.11385 0.00023 0.00000 -0.00017 -0.00017 2.11368 A29 2.11345 -0.00020 0.00000 0.00002 0.00002 2.11347 A30 2.01554 0.00000 0.00000 0.00007 0.00007 2.01561 D1 2.94579 0.00053 0.00000 -0.00039 -0.00039 2.94540 D2 -0.01667 0.00021 0.00000 -0.00009 -0.00009 -0.01676 D3 -0.49742 0.00025 0.00000 -0.00051 -0.00051 -0.49793 D4 2.82330 -0.00006 0.00000 -0.00020 -0.00020 2.82310 D5 1.03970 0.00095 0.00000 -0.00027 -0.00027 1.03943 D6 -1.92276 0.00064 0.00000 0.00003 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53,0.01609775,-0.00666728,-0.00000629,-0.00000697,0.00000864,-0.000017 53,0.00000981,0.00000022,-0.00002595,-0.00001817,-0.00001308,0.0000242 2,-0.00002083,-0.00002760,0.00002202,0.00000768,0.00001213,0.00001525, 0.00002841,0.00001593,0.00771379,-0.01608374,0.00671218,-0.00368246,-0 .01212056,0.00449371,0.00002627,-0.00001752,-0.00000264,0.00000797,-0. 00000308,0.00000426,-0.00001077,-0.00001550,0.00000236,-0.00000856,-0. 00000202,-0.00001565|||@ WE MIGHT AS WELL ATTEMPT TO INTRODUCE A NEW PLANET INTO THE SOLAR SYSTEM, OR TO ANNIHILATE ONE ALREADYIN EXISTENCE, AS TO CREATE OR DESTROY A PARTICLE OF HYDROGEN. ALL THE CHANGES WE CAN PRODUCE CONSIST IN SEPARATING PARTICLES THAT ARE IN A STATE OF ... COMBINATION, AND JOINING THOSE THAT WERE PREVIOUSLY AT A DISTANCE. -- JOHN DALTON, 1810 Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 16 17:20:49 2015.