Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2896. 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 29-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS_froozencoord_2 .chk Default route: MaxDisk=10GB -------------------------------------------------- # opt=(ts,modredundant) hf/3-21g geom=connectivity -------------------------------------------------- 1/5=1,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20/3(-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 -1.29975 0.68658 0.29105 C -0.43153 1.40967 -0.49336 C -0.41141 -1.41235 -0.49418 C -1.29035 -0.70214 0.29042 C 1.52083 0.69926 0.23027 H 2.04003 1.23016 -0.54557 H 1.42331 1.22994 1.15544 C 1.52711 -0.68322 0.23004 H 2.05326 -1.20856 -0.54496 H 1.43591 -1.21449 1.15558 H -0.3381 -2.47834 -0.38191 H -0.37167 2.4763 -0.37946 H -0.12434 -1.04618 -1.45915 H -0.13829 1.04804 -1.45813 H -1.8266 -1.21762 1.06578 H -1.84293 1.19395 1.06695 Add virtual bond connecting atoms C5 and C2 Dist= 4.16D+00. Add virtual bond connecting atoms C8 and C3 Dist= 4.15D+00. The following ModRedundant input section has been read: B 2 5 D B 3 8 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3755 estimate D2E/DX2 ! ! R2 R(1,4) 1.3888 estimate D2E/DX2 ! ! R3 R(1,16) 1.0745 estimate D2E/DX2 ! ! R4 R(2,5) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R5 R(2,12) 1.0744 estimate D2E/DX2 ! ! R6 R(2,14) 1.0712 estimate D2E/DX2 ! ! R7 R(3,4) 1.3757 estimate D2E/DX2 ! ! R8 R(3,8) 2.1941 calc D2E/DXDY, step= 0.0026 ! ! R9 R(3,11) 1.0744 estimate D2E/DX2 ! ! R10 R(3,13) 1.0713 estimate D2E/DX2 ! ! R11 R(4,15) 1.0745 estimate D2E/DX2 ! ! R12 R(5,6) 1.0739 estimate D2E/DX2 ! ! R13 R(5,7) 1.071 estimate D2E/DX2 ! ! R14 R(5,8) 1.3825 estimate D2E/DX2 ! ! R15 R(8,9) 1.074 estimate D2E/DX2 ! ! R16 R(8,10) 1.0711 estimate D2E/DX2 ! ! A1 A(2,1,4) 121.4095 estimate D2E/DX2 ! ! A2 A(2,1,16) 118.8603 estimate D2E/DX2 ! ! A3 A(4,1,16) 118.4206 estimate D2E/DX2 ! ! A4 A(1,2,5) 101.7027 estimate D2E/DX2 ! ! A5 A(1,2,12) 119.7767 estimate D2E/DX2 ! ! A6 A(1,2,14) 120.5923 estimate D2E/DX2 ! ! A7 A(5,2,12) 103.6672 estimate D2E/DX2 ! ! A8 A(5,2,14) 86.807 estimate D2E/DX2 ! ! A9 A(12,2,14) 114.5426 estimate D2E/DX2 ! ! A10 A(4,3,8) 101.8107 estimate D2E/DX2 ! ! A11 A(4,3,11) 119.7496 estimate D2E/DX2 ! ! A12 A(4,3,13) 120.5626 estimate D2E/DX2 ! ! A13 A(8,3,11) 103.5885 estimate D2E/DX2 ! ! A14 A(8,3,13) 86.9606 estimate D2E/DX2 ! ! A15 A(11,3,13) 114.5177 estimate D2E/DX2 ! ! A16 A(1,4,3) 121.3874 estimate D2E/DX2 ! ! A17 A(1,4,15) 118.4272 estimate D2E/DX2 ! ! A18 A(3,4,15) 118.8659 estimate D2E/DX2 ! ! A19 A(2,5,6) 91.8216 estimate D2E/DX2 ! ! A20 A(2,5,7) 92.4832 estimate D2E/DX2 ! ! A21 A(2,5,8) 109.0799 estimate D2E/DX2 ! ! A22 A(6,5,7) 115.0317 estimate D2E/DX2 ! ! A23 A(6,5,8) 119.474 estimate D2E/DX2 ! ! A24 A(7,5,8) 119.7385 estimate D2E/DX2 ! ! A25 A(3,8,5) 109.1688 estimate D2E/DX2 ! ! A26 A(3,8,9) 91.8396 estimate D2E/DX2 ! ! A27 A(3,8,10) 92.589 estimate D2E/DX2 ! ! A28 A(5,8,9) 119.4384 estimate D2E/DX2 ! ! A29 A(5,8,10) 119.7015 estimate D2E/DX2 ! ! A30 A(9,8,10) 115.0023 estimate D2E/DX2 ! ! D1 D(4,1,2,5) -58.6764 estimate D2E/DX2 ! ! D2 D(4,1,2,12) -172.0372 estimate D2E/DX2 ! ! D3 D(4,1,2,14) 34.556 estimate D2E/DX2 ! ! D4 D(16,1,2,5) 108.0474 estimate D2E/DX2 ! ! D5 D(16,1,2,12) -5.3134 estimate D2E/DX2 ! ! D6 D(16,1,2,14) -158.7203 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 0.0497 estimate D2E/DX2 ! ! D8 D(2,1,4,15) 166.7821 estimate D2E/DX2 ! ! D9 D(16,1,4,3) -166.7305 estimate D2E/DX2 ! ! D10 D(16,1,4,15) 0.0019 estimate D2E/DX2 ! ! D11 D(1,2,5,6) 172.602 estimate D2E/DX2 ! ! D12 D(1,2,5,7) -72.2403 estimate D2E/DX2 ! ! D13 D(1,2,5,8) 50.4685 estimate D2E/DX2 ! ! D14 D(12,2,5,6) -62.4865 estimate D2E/DX2 ! ! D15 D(12,2,5,7) 52.6712 estimate D2E/DX2 ! ! D16 D(12,2,5,8) 175.38 estimate D2E/DX2 ! ! D17 D(14,2,5,6) 52.006 estimate D2E/DX2 ! ! D18 D(14,2,5,7) 167.1637 estimate D2E/DX2 ! ! D19 D(14,2,5,8) -70.1275 estimate D2E/DX2 ! ! D20 D(8,3,4,1) 58.7824 estimate D2E/DX2 ! ! D21 D(8,3,4,15) -107.8933 estimate D2E/DX2 ! ! D22 D(11,3,4,1) 172.1094 estimate D2E/DX2 ! ! D23 D(11,3,4,15) 5.4336 estimate D2E/DX2 ! ! D24 D(13,3,4,1) -34.6902 estimate D2E/DX2 ! ! D25 D(13,3,4,15) 158.634 estimate D2E/DX2 ! ! D26 D(4,3,8,5) -50.6319 estimate D2E/DX2 ! ! D27 D(4,3,8,9) -172.757 estimate D2E/DX2 ! ! D28 D(4,3,8,10) 72.1077 estimate D2E/DX2 ! ! D29 D(11,3,8,5) -175.5276 estimate D2E/DX2 ! ! D30 D(11,3,8,9) 62.3472 estimate D2E/DX2 ! ! D31 D(11,3,8,10) -52.7881 estimate D2E/DX2 ! ! D32 D(13,3,8,5) 69.9724 estimate D2E/DX2 ! ! D33 D(13,3,8,9) -52.1527 estimate D2E/DX2 ! ! D34 D(13,3,8,10) -167.288 estimate D2E/DX2 ! ! D35 D(2,5,8,3) 0.0797 estimate D2E/DX2 ! ! D36 D(2,5,8,9) 103.6836 estimate D2E/DX2 ! ! D37 D(2,5,8,10) -104.5962 estimate D2E/DX2 ! ! D38 D(6,5,8,3) -103.4602 estimate D2E/DX2 ! ! D39 D(6,5,8,9) 0.1437 estimate D2E/DX2 ! ! D40 D(6,5,8,10) 151.8639 estimate D2E/DX2 ! ! D41 D(7,5,8,3) 104.5807 estimate D2E/DX2 ! ! D42 D(7,5,8,9) -151.8153 estimate D2E/DX2 ! ! D43 D(7,5,8,10) -0.0952 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.299753 0.686583 0.291052 2 6 0 -0.431525 1.409668 -0.493357 3 6 0 -0.411407 -1.412347 -0.494181 4 6 0 -1.290354 -0.702142 0.290422 5 6 0 1.520830 0.699260 0.230265 6 1 0 2.040034 1.230159 -0.545571 7 1 0 1.423313 1.229941 1.155440 8 6 0 1.527110 -0.683223 0.230039 9 1 0 2.053261 -1.208562 -0.544962 10 1 0 1.435915 -1.214486 1.155575 11 1 0 -0.338105 -2.478343 -0.381914 12 1 0 -0.371672 2.476301 -0.379464 13 1 0 -0.124337 -1.046175 -1.459146 14 1 0 -0.138289 1.048045 -1.458134 15 1 0 -1.826595 -1.217621 1.065782 16 1 0 -1.842932 1.193949 1.066949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375489 0.000000 3 C 2.410655 2.822087 0.000000 4 C 1.388757 2.410734 1.375696 0.000000 5 C 2.821267 2.200000 2.952498 3.141703 0.000000 6 H 3.485626 2.478619 3.604863 3.940070 1.073940 7 H 2.908176 2.488223 3.615125 3.441683 1.071019 8 C 3.141853 2.956306 2.194075 2.818174 1.382497 9 H 3.941218 3.609980 2.473600 3.483402 2.127027 10 H 3.441706 3.618355 2.484641 2.905774 2.127400 11 H 3.375560 3.890730 1.074395 2.124548 3.731965 12 H 2.124622 1.074364 3.890543 3.375681 2.666685 13 H 2.728964 2.656743 1.071283 2.130479 2.933808 14 H 2.130564 1.071239 2.656563 2.729076 2.392701 15 H 2.122206 3.358539 2.115221 1.074456 3.946869 16 H 1.074467 2.114984 3.358447 2.122145 3.501379 6 7 8 9 10 6 H 0.000000 7 H 1.809360 0.000000 8 C 2.127367 2.127753 0.000000 9 H 2.438756 3.038832 1.073985 0.000000 10 H 3.038938 2.444459 1.071062 1.809138 0.000000 11 H 4.408550 4.383767 2.660069 2.712483 2.666150 12 H 2.719703 2.670452 3.736236 4.414284 4.386983 13 H 3.271210 3.796312 2.390054 2.367285 3.049505 14 H 2.368761 3.049992 2.936114 3.275523 3.798504 15 H 4.851690 4.069459 3.497340 4.200936 3.263747 16 H 4.204634 3.267641 3.947325 4.852900 4.069305 11 12 13 14 15 11 H 0.000000 12 H 4.954758 0.000000 13 H 1.804780 3.692523 0.000000 14 H 3.692369 1.804969 2.094267 0.000000 15 H 2.429166 4.224996 3.049973 3.788636 0.000000 16 H 4.224860 2.429227 3.788519 3.050105 2.411625 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.299753 -0.686583 -0.291052 2 6 0 -0.431525 -1.409668 0.493357 3 6 0 -0.411407 1.412347 0.494181 4 6 0 -1.290354 0.702142 -0.290422 5 6 0 1.520830 -0.699260 -0.230265 6 1 0 2.040034 -1.230159 0.545571 7 1 0 1.423313 -1.229941 -1.155440 8 6 0 1.527110 0.683223 -0.230039 9 1 0 2.053261 1.208562 0.544962 10 1 0 1.435915 1.214486 -1.155575 11 1 0 -0.338105 2.478343 0.381914 12 1 0 -0.371672 -2.476301 0.379464 13 1 0 -0.124337 1.046175 1.459146 14 1 0 -0.138289 -1.048045 1.458134 15 1 0 -1.826595 1.217621 -1.065782 16 1 0 -1.842932 -1.193949 -1.066949 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4483620 3.6320312 2.3591275 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5470107762 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.73D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724156. 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(RHF) = -231.603319205 A.U. after 13 cycles NFock= 13 Conv=0.33D-08 -V/T= 2.0020 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -11.17262 -11.17213 -11.16393 -11.16366 -11.15563 Alpha occ. eigenvalues -- -11.15524 -1.09710 -1.01389 -0.97722 -0.84954 Alpha occ. eigenvalues -- -0.79351 -0.71175 -0.67524 -0.63899 -0.59370 Alpha occ. eigenvalues -- -0.56596 -0.56356 -0.51402 -0.50152 -0.48089 Alpha occ. eigenvalues -- -0.47756 -0.30297 -0.29989 Alpha virt. eigenvalues -- 0.14350 0.17142 0.26665 0.28148 0.31616 Alpha virt. eigenvalues -- 0.32937 0.33331 0.33641 0.35711 0.39586 Alpha virt. eigenvalues -- 0.39635 0.43808 0.44686 0.49292 0.53090 Alpha virt. eigenvalues -- 0.60319 0.66079 0.84134 0.88047 0.92915 Alpha virt. eigenvalues -- 0.97529 1.00400 1.00698 1.02653 1.06672 Alpha virt. eigenvalues -- 1.08613 1.08643 1.10696 1.12829 1.18790 Alpha virt. eigenvalues -- 1.21007 1.30066 1.31572 1.32293 1.33317 Alpha virt. eigenvalues -- 1.37209 1.37990 1.39868 1.42597 1.43983 Alpha virt. eigenvalues -- 1.46997 1.52340 1.56865 1.62804 1.67605 Alpha virt. eigenvalues -- 1.78934 1.88111 1.93263 2.21441 2.30180 Alpha virt. eigenvalues -- 2.77720 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.239190 0.455780 -0.102355 0.435224 -0.029143 0.000502 2 C 0.455780 5.305608 -0.030403 -0.102296 0.071831 -0.011077 3 C -0.102355 -0.030403 5.307237 0.455581 -0.016617 0.001134 4 C 0.435224 -0.102296 0.455581 5.239711 -0.024078 0.000125 5 C -0.029143 0.071831 -0.016617 -0.024078 5.342929 0.391565 6 H 0.000502 -0.011077 0.001134 0.000125 0.391565 0.479305 7 H -0.003363 -0.010561 0.000902 0.000754 0.395950 -0.024689 8 C -0.023895 -0.016308 0.071508 -0.029682 0.427349 -0.049274 9 H 0.000126 0.001127 -0.011286 0.000513 -0.049228 -0.002456 10 H 0.000757 0.000897 -0.010769 -0.003413 -0.046019 0.002164 11 H 0.003383 0.000206 0.390618 -0.045929 0.000426 -0.000009 12 H -0.045953 0.390695 0.000204 0.003374 -0.005572 -0.000018 13 H 0.000448 -0.000076 0.399431 -0.053540 -0.004650 0.000161 14 H -0.053571 0.399409 -0.000087 0.000455 -0.018407 -0.001474 15 H -0.039117 0.002423 -0.038708 0.406118 -0.000031 0.000001 16 H 0.406080 -0.038699 0.002423 -0.039120 0.000735 -0.000006 7 8 9 10 11 12 1 C -0.003363 -0.023895 0.000126 0.000757 0.003383 -0.045953 2 C -0.010561 -0.016308 0.001127 0.000897 0.000206 0.390695 3 C 0.000902 0.071508 -0.011286 -0.010769 0.390618 0.000204 4 C 0.000754 -0.029682 0.000513 -0.003413 -0.045929 0.003374 5 C 0.395950 0.427349 -0.049228 -0.046019 0.000426 -0.005572 6 H -0.024689 -0.049274 -0.002456 0.002164 -0.000009 -0.000018 7 H 0.463050 -0.046042 0.002163 -0.002576 -0.000011 -0.000193 8 C -0.046042 5.344614 0.391521 0.395952 -0.005704 0.000414 9 H 0.002163 0.391521 0.479316 -0.024704 -0.000022 -0.000009 10 H -0.002576 0.395952 -0.024704 0.463192 -0.000200 -0.000011 11 H -0.000011 -0.005704 -0.000022 -0.000200 0.471503 -0.000001 12 H -0.000193 0.000414 -0.000009 -0.000011 -0.000001 0.471421 13 H 0.000012 -0.018710 -0.001503 0.000598 -0.024265 -0.000035 14 H 0.000585 -0.004595 0.000158 0.000012 -0.000034 -0.024245 15 H 0.000006 0.000736 -0.000007 0.000058 -0.002550 -0.000044 16 H 0.000057 -0.000030 0.000001 0.000006 -0.000043 -0.002544 13 14 15 16 1 C 0.000448 -0.053571 -0.039117 0.406080 2 C -0.000076 0.399409 0.002423 -0.038699 3 C 0.399431 -0.000087 -0.038708 0.002423 4 C -0.053540 0.000455 0.406118 -0.039120 5 C -0.004650 -0.018407 -0.000031 0.000735 6 H 0.000161 -0.001474 0.000001 -0.000006 7 H 0.000012 0.000585 0.000006 0.000057 8 C -0.018710 -0.004595 0.000736 -0.000030 9 H -0.001503 0.000158 -0.000007 0.000001 10 H 0.000598 0.000012 0.000058 0.000006 11 H -0.024265 -0.000034 -0.002550 -0.000043 12 H -0.000035 -0.024245 -0.000044 -0.002544 13 H 0.466284 0.004297 0.001884 0.000039 14 H 0.004297 0.466142 0.000039 0.001883 15 H 0.001884 0.000039 0.451105 -0.001690 16 H 0.000039 0.001883 -0.001690 0.451081 Mulliken charges: 1 1 C -0.244093 2 C -0.418557 3 C -0.418815 4 C -0.243798 5 C -0.437040 6 H 0.214047 7 H 0.223959 8 C -0.437855 9 H 0.214290 10 H 0.224055 11 H 0.212631 12 H 0.212515 13 H 0.229623 14 H 0.229433 15 H 0.219775 16 H 0.219828 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024265 2 C 0.023390 3 C 0.023440 4 C -0.024022 5 C 0.000967 8 C 0.000490 Electronic spatial extent (au): = 596.7341 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5941 Y= -0.0011 Z= 0.0602 Tot= 0.5972 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2362 YY= -35.9457 ZZ= -37.4753 XY= 0.0418 XZ= 3.0282 YZ= -0.0179 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6838 YY= 2.6067 ZZ= 1.0771 XY= 0.0418 XZ= 3.0282 YZ= -0.0179 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.0639 YYY= -0.0262 ZZZ= 0.4646 XYY= 1.4077 XXY= 0.0064 XXZ= -2.5555 XZZ= 1.1341 YZZ= -0.0075 YYZ= -1.1593 XYZ= 0.0094 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -420.9544 YYYY= -302.1343 ZZZZ= -99.6335 XXXY= 0.2082 XXXZ= 20.3502 YYYX= 0.1879 YYYZ= -0.0882 ZZZX= 4.0956 ZZZY= -0.0288 XXYY= -118.8268 XXZZ= -80.0183 YYZZ= -69.6916 XXYZ= -0.0431 YYXZ= 5.3703 ZZXY= 0.0028 N-N= 2.275470107762D+02 E-N=-9.933663406672D+02 KE= 2.311467359795D+02 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 0.000001650 -0.000004050 0.000006520 2 6 0.004414671 -0.001602343 0.001631704 3 6 0.004134403 0.001549358 0.001536587 4 6 -0.000010190 0.000004758 0.000003090 5 6 -0.004399458 0.001605751 -0.001641381 6 1 -0.000001041 -0.000001015 0.000001137 7 1 -0.000000266 0.000000652 0.000007843 8 6 -0.004126162 -0.001549513 -0.001550565 9 1 -0.000002871 0.000001162 -0.000000733 10 1 -0.000001947 -0.000002032 0.000007064 11 1 0.000002870 -0.000001337 -0.000001695 12 1 0.000000370 -0.000000282 -0.000001628 13 1 -0.000003351 -0.000006594 0.000007433 14 1 -0.000006449 0.000004194 0.000002979 15 1 0.000000609 -0.000002050 -0.000003897 16 1 -0.000002839 0.000003340 -0.000004458 ------------------------------------------------------------------- Cartesian Forces: Max 0.004414671 RMS 0.001392188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004883801 RMS 0.000718032 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00072645 RMS(Int)= 0.00014812 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00014812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.299075 0.686364 0.291201 2 6 0 -0.430430 1.409232 -0.493007 3 6 0 -0.411525 -1.412526 -0.494270 4 6 0 -1.290200 -0.702315 0.290483 5 6 0 1.519708 0.699612 0.229953 6 1 0 2.038777 1.230570 -0.545932 7 1 0 1.421949 1.230370 1.155058 8 6 0 1.526612 -0.682916 0.229948 9 1 0 2.053030 -1.208121 -0.544963 10 1 0 1.435586 -1.214128 1.155530 11 1 0 -0.338311 -2.478539 -0.382113 12 1 0 -0.370332 2.475840 -0.379012 13 1 0 -0.124449 -1.046295 -1.459210 14 1 0 -0.137148 1.047610 -1.457771 15 1 0 -1.826551 -1.217668 1.065851 16 1 0 -1.842149 1.193915 1.067050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375523 0.000000 3 C 2.410404 2.821822 0.000000 4 C 1.388708 2.410745 1.375611 0.000000 5 C 2.819479 2.197561 2.952166 3.140803 0.000000 6 H 3.483993 2.476228 3.604526 3.939254 1.073940 7 H 2.906228 2.485844 3.614804 3.440714 1.071019 8 C 3.140571 2.954618 2.193900 2.817529 1.382545 9 H 3.940159 3.608436 2.473536 3.482958 2.127057 10 H 3.440538 3.616865 2.484556 2.905196 2.127480 11 H 3.375357 3.890444 1.074395 2.124489 3.731957 12 H 2.124610 1.074364 3.890292 3.375655 2.664222 13 H 2.728698 2.656461 1.071283 2.130428 2.933379 14 H 2.130604 1.071239 2.656292 2.729132 2.390541 15 H 2.122181 3.358541 2.115241 1.074456 3.946155 16 H 1.074467 2.114969 3.358264 2.122120 3.499594 6 7 8 9 10 6 H 0.000000 7 H 1.809377 0.000000 8 C 2.127377 2.127780 0.000000 9 H 2.438733 3.038844 1.073985 0.000000 10 H 3.038975 2.444537 1.071062 1.809130 0.000000 11 H 4.408501 4.383768 2.660229 2.712746 2.666419 12 H 2.717052 2.667740 3.734565 4.412686 4.385433 13 H 3.270740 3.795912 2.389833 2.367161 3.049384 14 H 2.366342 3.048124 2.934487 3.273900 3.797143 15 H 4.851028 4.068612 3.496912 4.200709 3.263371 16 H 4.202933 3.265488 3.946111 4.851885 4.068175 11 12 13 14 15 11 H 0.000000 12 H 4.954484 0.000000 13 H 1.804771 3.692252 0.000000 14 H 3.692051 1.804976 2.093944 0.000000 15 H 2.429250 4.224950 3.049992 3.788698 0.000000 16 H 4.224752 2.429130 3.788275 3.050108 2.411634 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.297438 -0.689717 -0.290748 2 6 0 -0.426785 -1.410260 0.493372 3 6 0 -0.414972 1.411537 0.494129 4 6 0 -1.292054 0.698980 -0.290280 5 6 0 1.521384 -0.695869 -0.230200 6 1 0 2.041979 -1.225382 0.545650 7 1 0 1.424730 -1.227036 -1.155186 8 6 0 1.524813 0.686672 -0.230442 9 1 0 2.050102 1.213337 0.544245 10 1 0 1.432222 1.217489 -1.156096 11 1 0 -0.344465 2.477712 0.381764 12 1 0 -0.364035 -2.476733 0.379551 13 1 0 -0.126736 1.046201 1.459063 14 1 0 -0.134173 -1.047730 1.457998 15 1 0 -1.829891 1.212845 -1.065605 16 1 0 -1.839428 -1.198769 -1.066372 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4489387 3.6350420 2.3604672 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5858981839 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.72D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS_froozencoord_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000083 -0.000113 -0.001254 Ang= 0.14 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724156. 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(RHF) = -231.603343476 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0020 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 -0.000199008 -0.000185853 0.000104165 2 6 0.004644968 -0.001625222 0.001581027 3 6 0.004461377 0.001493112 0.001492436 4 6 -0.000151724 0.000286502 0.000113326 5 6 -0.004533545 0.001841784 -0.001653701 6 1 0.000078334 -0.000013330 0.000042999 7 1 0.000096902 -0.000015663 0.000029252 8 6 -0.004270708 -0.001812804 -0.001624142 9 1 0.000033973 0.000007460 0.000018199 10 1 0.000032215 0.000008753 0.000015059 11 1 0.000004883 -0.000002580 -0.000007587 12 1 -0.000014807 0.000003978 -0.000018572 13 1 -0.000048410 -0.000019913 -0.000018758 14 1 -0.000112819 0.000037981 -0.000049723 15 1 -0.000007890 -0.000005859 -0.000015976 16 1 -0.000013741 0.000001651 -0.000008002 ------------------------------------------------------------------- Cartesian Forces: Max 0.004644968 RMS 0.001458922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004824568 RMS 0.000723249 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00072652 RMS(Int)= 0.00014811 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00014811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.299600 0.686756 0.291113 2 6 0 -0.431645 1.409846 -0.493445 3 6 0 -0.410317 -1.411899 -0.493830 4 6 0 -1.289677 -0.701917 0.290571 5 6 0 1.520336 0.698947 0.230174 6 1 0 2.039806 1.229716 -0.545572 7 1 0 1.422987 1.229579 1.155395 8 6 0 1.525992 -0.683587 0.229725 9 1 0 2.052010 -1.208987 -0.545325 10 1 0 1.434557 -1.214930 1.155192 11 1 0 -0.336771 -2.477868 -0.381460 12 1 0 -0.371882 2.476496 -0.379662 13 1 0 -0.123201 -1.045729 -1.458782 14 1 0 -0.138402 1.048164 -1.458198 15 1 0 -1.825812 -1.217577 1.065883 16 1 0 -1.842887 1.193995 1.067018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375404 0.000000 3 C 2.410667 2.821826 0.000000 4 C 1.388708 2.410486 1.375731 0.000000 5 C 2.820621 2.199825 2.950809 3.140420 0.000000 6 H 3.485181 2.478556 3.603320 3.939010 1.073940 7 H 2.907597 2.488138 3.613635 3.440515 1.071019 8 C 3.140953 2.955974 2.191635 2.816386 1.382545 9 H 3.940402 3.609643 2.471211 3.481769 2.127037 10 H 3.440735 3.618033 2.482263 2.903825 2.127426 11 H 3.375536 3.890483 1.074395 2.124537 3.730294 12 H 2.124563 1.074364 3.890260 3.375480 2.666845 13 H 2.729021 2.656476 1.071283 2.130519 2.932180 14 H 2.130514 1.071239 2.656286 2.728811 2.392480 15 H 2.122182 3.358357 2.115205 1.074456 3.945654 16 H 1.074467 2.115004 3.358450 2.122120 3.500950 6 7 8 9 10 6 H 0.000000 7 H 1.809352 0.000000 8 C 2.127397 2.127834 0.000000 9 H 2.438733 3.038868 1.073985 0.000000 10 H 3.038950 2.444536 1.071062 1.809155 0.000000 11 H 4.406952 4.382217 2.657607 2.709831 2.663440 12 H 2.719968 2.670722 3.736228 4.414235 4.386983 13 H 3.269588 3.794950 2.387895 2.364868 3.047638 14 H 2.368636 3.049871 2.935686 3.275053 3.798105 15 H 4.850674 4.068327 3.495554 4.199235 3.261593 16 H 4.204406 3.267264 3.946609 4.852236 4.068456 11 12 13 14 15 11 H 0.000000 12 H 4.954488 0.000000 13 H 1.804787 3.692209 0.000000 14 H 3.692102 1.804961 2.093949 0.000000 15 H 2.429069 4.224889 3.049975 3.788394 0.000000 16 H 4.224814 2.429310 3.788582 3.050124 2.411633 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.301452 -0.683326 -0.290908 2 6 0 -0.435162 -1.408785 0.493304 3 6 0 -0.406588 1.412896 0.494195 4 6 0 -1.287962 0.705317 -0.290117 5 6 0 1.518459 -0.702769 -0.230670 6 1 0 2.036757 -1.235011 0.544851 7 1 0 1.419519 -1.232980 -1.155963 8 6 0 1.527666 0.679746 -0.229972 9 1 0 2.055223 1.203652 0.545043 10 1 0 1.437366 1.211490 -1.155320 11 1 0 -0.330333 2.478693 0.382000 12 1 0 -0.378166 -2.475564 0.379312 13 1 0 -0.120175 1.045814 1.459009 14 1 0 -0.140752 -1.048033 1.458049 15 1 0 -1.822964 1.222494 -1.065202 16 1 0 -1.846231 -1.189027 -1.066771 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4489697 3.6350183 2.3604649 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5859439199 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.72D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS_froozencoord_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000167 0.000001 0.002535 Ang= -0.29 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724156. 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(RHF) = -231.603342223 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0020 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 -0.000135945 -0.000288959 0.000116856 2 6 0.004740839 -0.001542236 0.001587192 3 6 0.004365195 0.001575497 0.001485344 4 6 -0.000214336 0.000185077 0.000101283 5 6 -0.004546368 0.001868892 -0.001714634 6 1 0.000035832 -0.000006888 0.000020044 7 1 0.000034175 -0.000009790 0.000015843 8 6 -0.004258250 -0.001788194 -0.001562807 9 1 0.000077266 0.000014562 0.000041595 10 1 0.000095702 0.000015414 0.000028697 11 1 -0.000012954 -0.000005854 -0.000018983 12 1 0.000002389 0.000000938 -0.000007490 13 1 -0.000109922 -0.000041987 -0.000045673 14 1 -0.000051752 0.000016962 -0.000023290 15 1 -0.000010396 -0.000000449 -0.000007450 16 1 -0.000011474 0.000007016 -0.000016528 ------------------------------------------------------------------- Cartesian Forces: Max 0.004740839 RMS 0.001459449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004994138 RMS 0.000723896 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.06029 0.00873 0.01455 0.02136 0.02358 Eigenvalues --- 0.02446 0.02806 0.04012 0.05092 0.05138 Eigenvalues --- 0.05258 0.05418 0.06085 0.06937 0.07745 Eigenvalues --- 0.07758 0.08315 0.08330 0.08867 0.08886 Eigenvalues --- 0.09595 0.10143 0.11419 0.15500 0.15718 Eigenvalues --- 0.19856 0.20331 0.20968 0.36671 0.36673 Eigenvalues --- 0.36680 0.36684 0.36731 0.36737 0.37069 Eigenvalues --- 0.37075 0.37096 0.37102 0.43766 0.45998 Eigenvalues --- 0.48117 0.51934 Eigenvectors required to have negative eigenvalues: R4 R8 D24 D3 D40 1 -0.63527 -0.61742 -0.14634 0.14234 -0.14070 D42 D25 D6 R14 R2 1 0.14050 -0.11980 0.11768 0.11183 -0.09430 RFO step: Lambda0=5.990829689D-04 Lambda=-9.42712880D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00683914 RMS(Int)= 0.00006698 Iteration 2 RMS(Cart)= 0.00005253 RMS(Int)= 0.00004072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59930 -0.00008 0.00000 -0.00858 -0.00857 2.59073 R2 2.62437 -0.00017 0.00000 0.00828 0.00829 2.63266 R3 2.03045 0.00000 0.00000 0.00002 0.00002 2.03047 R4 4.15740 -0.00488 0.00000 0.05167 0.05166 4.20906 R5 2.03025 0.00000 0.00000 -0.00007 -0.00007 2.03019 R6 2.02435 -0.00001 0.00000 -0.00043 -0.00043 2.02392 R7 2.59969 -0.00009 0.00000 -0.00858 -0.00858 2.59111 R8 4.14620 -0.00463 0.00000 0.05308 0.05307 4.19927 R9 2.03031 0.00000 0.00000 -0.00007 -0.00007 2.03024 R10 2.02443 -0.00001 0.00000 -0.00045 -0.00045 2.02399 R11 2.03043 0.00000 0.00000 0.00000 0.00000 2.03043 R12 2.02945 0.00000 0.00000 -0.00010 -0.00010 2.02935 R13 2.02393 0.00001 0.00000 0.00002 0.00002 2.02395 R14 2.61254 0.00018 0.00000 -0.00991 -0.00992 2.60262 R15 2.02954 0.00000 0.00000 -0.00011 -0.00011 2.02943 R16 2.02401 0.00001 0.00000 0.00000 0.00000 2.02402 A1 2.11899 -0.00015 0.00000 0.00299 0.00297 2.12196 A2 2.07450 0.00007 0.00000 -0.00166 -0.00165 2.07285 A3 2.06683 0.00006 0.00000 -0.00090 -0.00088 2.06595 A4 1.77505 -0.00007 0.00000 -0.00615 -0.00613 1.76892 A5 2.09050 -0.00004 0.00000 0.00200 0.00194 2.09244 A6 2.10473 0.00005 0.00000 0.00471 0.00458 2.10931 A7 1.80933 0.00010 0.00000 -0.00258 -0.00258 1.80675 A8 1.51507 -0.00004 0.00000 -0.01382 -0.01379 1.50127 A9 1.99915 0.00000 0.00000 0.00335 0.00325 2.00240 A10 1.77693 -0.00012 0.00000 -0.00651 -0.00649 1.77044 A11 2.09002 -0.00003 0.00000 0.00215 0.00209 2.09212 A12 2.10421 0.00006 0.00000 0.00496 0.00480 2.10901 A13 1.80796 0.00013 0.00000 -0.00237 -0.00237 1.80559 A14 1.51775 -0.00005 0.00000 -0.01463 -0.01460 1.50315 A15 1.99871 0.00000 0.00000 0.00346 0.00336 2.00207 A16 2.11861 -0.00016 0.00000 0.00335 0.00332 2.12193 A17 2.06694 0.00006 0.00000 -0.00105 -0.00104 2.06590 A18 2.07460 0.00008 0.00000 -0.00173 -0.00171 2.07289 A19 1.60259 -0.00011 0.00000 -0.01010 -0.01009 1.59250 A20 1.61414 -0.00011 0.00000 -0.01034 -0.01032 1.60381 A21 1.90380 0.00027 0.00000 -0.00116 -0.00116 1.90264 A22 2.00768 0.00002 0.00000 0.00386 0.00373 2.01141 A23 2.08521 -0.00007 0.00000 0.00328 0.00323 2.08845 A24 2.08983 0.00003 0.00000 0.00297 0.00290 2.09273 A25 1.90536 0.00024 0.00000 -0.00164 -0.00164 1.90372 A26 1.60290 -0.00009 0.00000 -0.01032 -0.01030 1.59261 A27 1.61598 -0.00010 0.00000 -0.01073 -0.01071 1.60527 A28 2.08459 -0.00007 0.00000 0.00349 0.00343 2.08803 A29 2.08919 0.00003 0.00000 0.00318 0.00309 2.09228 A30 2.00717 0.00002 0.00000 0.00405 0.00391 2.01108 D1 -1.02410 0.00014 0.00000 -0.00512 -0.00512 -1.02922 D2 -3.00262 0.00009 0.00000 0.00154 0.00154 -3.00108 D3 0.60312 0.00007 0.00000 -0.02409 -0.02413 0.57899 D4 1.88578 0.00006 0.00000 -0.00306 -0.00306 1.88272 D5 -0.09274 0.00001 0.00000 0.00359 0.00360 -0.08914 D6 -2.77019 -0.00002 0.00000 -0.02204 -0.02207 -2.79226 D7 0.00087 -0.00001 0.00000 -0.00038 -0.00038 0.00048 D8 2.91090 -0.00010 0.00000 0.00221 0.00222 2.91311 D9 -2.91000 0.00007 0.00000 -0.00232 -0.00234 -2.91233 D10 0.00003 -0.00001 0.00000 0.00026 0.00026 0.00030 D11 3.01247 0.00004 0.00000 0.00000 -0.00001 3.01246 D12 -1.26083 0.00005 0.00000 0.00265 0.00268 -1.25815 D13 0.88084 0.00010 0.00000 0.00105 0.00104 0.88188 D14 -1.09060 0.00001 0.00000 -0.00158 -0.00161 -1.09221 D15 0.91929 0.00001 0.00000 0.00107 0.00108 0.92037 D16 3.06096 0.00006 0.00000 -0.00053 -0.00056 3.06040 D17 0.90768 0.00000 0.00000 -0.00161 -0.00164 0.90604 D18 2.91756 0.00001 0.00000 0.00105 0.00105 2.91861 D19 -1.22396 0.00006 0.00000 -0.00056 -0.00058 -1.22454 D20 1.02595 -0.00018 0.00000 0.00534 0.00534 1.03129 D21 -1.88309 -0.00009 0.00000 0.00265 0.00264 -1.88045 D22 3.00387 -0.00011 0.00000 -0.00123 -0.00124 3.00264 D23 0.09483 -0.00003 0.00000 -0.00392 -0.00394 0.09090 D24 -0.60546 -0.00007 0.00000 0.02542 0.02546 -0.58000 D25 2.76869 0.00002 0.00000 0.02273 0.02276 2.79145 D26 -0.88369 -0.00010 0.00000 -0.00078 -0.00078 -0.88447 D27 -3.01518 -0.00004 0.00000 0.00029 0.00029 -3.01489 D28 1.25852 -0.00005 0.00000 -0.00250 -0.00253 1.25599 D29 -3.06353 -0.00007 0.00000 0.00070 0.00072 -3.06282 D30 1.08816 -0.00001 0.00000 0.00176 0.00178 1.08995 D31 -0.92133 -0.00001 0.00000 -0.00102 -0.00103 -0.92236 D32 1.22125 -0.00006 0.00000 0.00079 0.00082 1.22207 D33 -0.91024 0.00000 0.00000 0.00185 0.00189 -0.90835 D34 -2.91973 -0.00001 0.00000 -0.00093 -0.00093 -2.92065 D35 0.00139 0.00000 0.00000 -0.00009 -0.00009 0.00130 D36 1.80962 0.00000 0.00000 -0.01235 -0.01236 1.79726 D37 -1.82555 -0.00005 0.00000 0.01292 0.01294 -1.81261 D38 -1.80572 -0.00001 0.00000 0.01169 0.01170 -1.79402 D39 0.00251 -0.00001 0.00000 -0.00057 -0.00057 0.00194 D40 2.65052 -0.00006 0.00000 0.02470 0.02473 2.67525 D41 1.82528 0.00006 0.00000 -0.01238 -0.01240 1.81288 D42 -2.64968 0.00006 0.00000 -0.02464 -0.02467 -2.67435 D43 -0.00166 0.00000 0.00000 0.00063 0.00063 -0.00103 Item Value Threshold Converged? Maximum Force 0.004884 0.000450 NO RMS Force 0.000718 0.000300 NO Maximum Displacement 0.026256 0.001800 NO RMS Displacement 0.006843 0.001200 NO Predicted change in Energy= 2.544153D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.301055 0.688815 0.289094 2 6 0 -0.443233 1.412988 -0.497817 3 6 0 -0.423334 -1.416043 -0.498753 4 6 0 -1.291514 -0.704298 0.288491 5 6 0 1.534371 0.696775 0.235096 6 1 0 2.043256 1.230730 -0.545390 7 1 0 1.425503 1.230109 1.157487 8 6 0 1.541004 -0.680456 0.234926 9 1 0 2.056659 -1.208911 -0.544916 10 1 0 1.438197 -1.214640 1.157562 11 1 0 -0.349295 -2.481842 -0.385442 12 1 0 -0.382479 2.479419 -0.382856 13 1 0 -0.122014 -1.045720 -1.457507 14 1 0 -0.136441 1.047522 -1.456662 15 1 0 -1.823915 -1.218796 1.067143 16 1 0 -1.840216 1.195354 1.068342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370954 0.000000 3 C 2.412784 2.829101 0.000000 4 C 1.393146 2.412626 1.371157 0.000000 5 C 2.835951 2.227340 2.972397 3.154597 0.000000 6 H 3.489190 2.493613 3.618238 3.944665 1.073886 7 H 2.912254 2.503128 3.628147 3.446631 1.071029 8 C 3.155176 2.976007 2.222160 2.833125 1.377247 9 H 3.946034 3.622987 2.489056 3.487043 2.124345 10 H 3.446866 3.631046 2.499848 2.909821 2.124547 11 H 3.378448 3.897583 1.074359 2.121703 3.746581 12 H 2.121688 1.074328 3.897400 3.378329 2.689610 13 H 2.729353 2.658841 1.071048 2.129040 2.940205 14 H 2.129005 1.071014 2.658769 2.729218 2.403473 15 H 2.125494 3.358820 2.110109 1.074457 3.954718 16 H 1.074478 2.109924 3.358978 2.125539 3.511512 6 7 8 9 10 6 H 0.000000 7 H 1.811466 0.000000 8 C 2.124566 2.124786 0.000000 9 H 2.439678 3.040618 1.073927 0.000000 10 H 3.040720 2.444782 1.071065 1.811342 0.000000 11 H 4.419624 4.394214 2.683855 2.726610 2.679886 12 H 2.733099 2.683697 3.750500 4.424866 4.397024 13 H 3.271479 3.796367 2.400704 2.367715 3.049817 14 H 2.369612 3.050702 2.942992 3.276044 3.798820 15 H 4.853395 4.069891 3.507858 4.202105 3.263367 16 H 4.205560 3.267120 3.955488 4.854763 4.069892 11 12 13 14 15 11 H 0.000000 12 H 4.961372 0.000000 13 H 1.806495 3.694499 0.000000 14 H 3.694486 1.806633 2.093292 0.000000 15 H 2.424827 4.225758 3.049636 3.788583 0.000000 16 H 4.225884 2.424829 3.788739 3.049647 2.414205 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.299573 -0.689331 -0.295465 2 6 0 -0.445169 -1.413115 0.495512 3 6 0 -0.426338 1.415924 0.496296 4 6 0 -1.290559 0.703785 -0.294938 5 6 0 1.535572 -0.696219 -0.228206 6 1 0 2.041001 -1.229917 0.554698 7 1 0 1.431219 -1.229673 -1.151050 8 6 0 1.541686 0.681014 -0.228124 9 1 0 2.053490 1.209729 0.554076 10 1 0 1.442995 1.215081 -1.151277 11 1 0 -0.352171 2.481741 0.383241 12 1 0 -0.383477 -2.479532 0.380928 13 1 0 -0.129367 1.045795 1.456482 14 1 0 -0.143002 -1.047452 1.455750 15 1 0 -1.819505 1.218018 -1.076116 16 1 0 -1.834893 -1.196139 -1.077183 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4332532 3.5930592 2.3410837 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.0942132988 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.74D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS_froozencoord_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000132 0.002262 -0.001465 Ang= 0.31 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724156. 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(RHF) = -231.603169900 A.U. after 11 cycles NFock= 11 Conv=0.69D-08 -V/T= 2.0019 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 0.001646194 0.003723731 -0.001481357 2 6 -0.002144267 -0.000762618 0.001127295 3 6 -0.002397542 0.000704687 0.001072864 4 6 0.001598557 -0.003760267 -0.001530504 5 6 0.001089801 -0.003621687 0.000218919 6 1 -0.000789975 0.000226034 -0.000225291 7 1 -0.000759879 0.000175859 -0.000416480 8 6 0.001242176 0.003728938 0.000302099 9 1 -0.000789737 -0.000230081 -0.000217306 10 1 -0.000735023 -0.000178908 -0.000417205 11 1 0.000172899 0.000080105 -0.000006274 12 1 0.000168413 -0.000068228 -0.000018722 13 1 0.000740613 0.000159048 0.000578685 14 1 0.000780376 -0.000159275 0.000582781 15 1 0.000088341 0.000189587 0.000218459 16 1 0.000089053 -0.000206924 0.000212038 ------------------------------------------------------------------- Cartesian Forces: Max 0.003760267 RMS 0.001343681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003012253 RMS 0.000607717 Search for a saddle point. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.07465 0.00864 0.01468 0.02117 0.02357 Eigenvalues --- 0.02429 0.02807 0.04019 0.05098 0.05123 Eigenvalues --- 0.05178 0.05435 0.05995 0.06914 0.07723 Eigenvalues --- 0.07741 0.08248 0.08326 0.08865 0.08876 Eigenvalues --- 0.09260 0.10081 0.11327 0.15513 0.15729 Eigenvalues --- 0.19865 0.20331 0.20906 0.36671 0.36673 Eigenvalues --- 0.36680 0.36684 0.36731 0.36736 0.37068 Eigenvalues --- 0.37074 0.37096 0.37101 0.43707 0.46049 Eigenvalues --- 0.48116 0.51250 Eigenvectors required to have negative eigenvalues: R8 R4 D42 D40 D24 1 -0.58468 -0.58450 0.17222 -0.17197 -0.15994 D3 R14 D25 D6 R2 1 0.15819 0.15307 -0.14250 0.14095 -0.12648 RFO step: Lambda0=5.022851035D-05 Lambda=-9.05210508D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00554154 RMS(Int)= 0.00000326 Iteration 2 RMS(Cart)= 0.00000421 RMS(Int)= 0.00000129 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59073 -0.00242 0.00000 -0.00018 -0.00018 2.59055 R2 2.63266 0.00232 0.00000 0.00021 0.00021 2.63287 R3 2.03047 0.00001 0.00000 0.00003 0.00003 2.03050 R4 4.20906 -0.00050 0.00000 -0.02735 -0.02735 4.18171 R5 2.03019 -0.00006 0.00000 -0.00010 -0.00010 2.03008 R6 2.02392 -0.00024 0.00000 -0.00036 -0.00036 2.02356 R7 2.59111 -0.00250 0.00000 -0.00039 -0.00039 2.59072 R8 4.19927 -0.00024 0.00000 -0.02097 -0.02097 4.17830 R9 2.03024 -0.00007 0.00000 -0.00012 -0.00012 2.03012 R10 2.02399 -0.00025 0.00000 -0.00038 -0.00038 2.02360 R11 2.03043 0.00002 0.00000 0.00004 0.00004 2.03047 R12 2.02935 -0.00010 0.00000 -0.00018 -0.00018 2.02917 R13 2.02395 -0.00019 0.00000 -0.00043 -0.00043 2.02352 R14 2.60262 -0.00301 0.00000 -0.00056 -0.00056 2.60206 R15 2.02943 -0.00011 0.00000 -0.00020 -0.00020 2.02923 R16 2.02402 -0.00020 0.00000 -0.00045 -0.00045 2.02357 A1 2.12196 -0.00004 0.00000 -0.00155 -0.00155 2.12041 A2 2.07285 0.00022 0.00000 0.00165 0.00165 2.07451 A3 2.06595 -0.00019 0.00000 -0.00071 -0.00071 2.06524 A4 1.76892 -0.00008 0.00000 0.00185 0.00185 1.77076 A5 2.09244 0.00010 0.00000 0.00059 0.00059 2.09303 A6 2.10931 0.00016 0.00000 -0.00027 -0.00027 2.10904 A7 1.80675 0.00006 0.00000 -0.00051 -0.00052 1.80623 A8 1.50127 -0.00064 0.00000 -0.00104 -0.00104 1.50024 A9 2.00240 0.00001 0.00000 -0.00056 -0.00056 2.00183 A10 1.77044 -0.00010 0.00000 0.00076 0.00076 1.77120 A11 2.09212 0.00009 0.00000 0.00081 0.00081 2.09293 A12 2.10901 0.00016 0.00000 -0.00015 -0.00015 2.10887 A13 1.80559 0.00009 0.00000 0.00012 0.00012 1.80571 A14 1.50315 -0.00064 0.00000 -0.00165 -0.00165 1.50150 A15 2.00207 0.00002 0.00000 -0.00045 -0.00045 2.00162 A16 2.12193 -0.00011 0.00000 -0.00174 -0.00174 2.12019 A17 2.06590 -0.00016 0.00000 -0.00064 -0.00065 2.06526 A18 2.07289 0.00024 0.00000 0.00172 0.00172 2.07461 A19 1.59250 -0.00054 0.00000 -0.00204 -0.00205 1.59046 A20 1.60381 -0.00053 0.00000 -0.00181 -0.00181 1.60201 A21 1.90264 0.00034 0.00000 0.00150 0.00150 1.90414 A22 2.01141 -0.00008 0.00000 -0.00025 -0.00025 2.01116 A23 2.08845 0.00021 0.00000 0.00055 0.00055 2.08900 A24 2.09273 0.00018 0.00000 0.00064 0.00064 2.09337 A25 1.90372 0.00033 0.00000 0.00077 0.00077 1.90449 A26 1.59261 -0.00052 0.00000 -0.00199 -0.00199 1.59062 A27 1.60527 -0.00054 0.00000 -0.00206 -0.00206 1.60321 A28 2.08803 0.00020 0.00000 0.00074 0.00074 2.08876 A29 2.09228 0.00018 0.00000 0.00076 0.00076 2.09304 A30 2.01108 -0.00008 0.00000 -0.00011 -0.00012 2.01097 D1 -1.02922 0.00029 0.00000 0.00093 0.00093 -1.02829 D2 -3.00108 0.00022 0.00000 -0.00002 -0.00002 -3.00109 D3 0.57899 -0.00049 0.00000 0.00076 0.00076 0.57974 D4 1.88272 0.00016 0.00000 -0.00218 -0.00218 1.88054 D5 -0.08914 0.00010 0.00000 -0.00312 -0.00312 -0.09226 D6 -2.79226 -0.00061 0.00000 -0.00235 -0.00235 -2.79461 D7 0.00048 -0.00001 0.00000 -0.00017 -0.00017 0.00031 D8 2.91311 -0.00010 0.00000 -0.00324 -0.00324 2.90987 D9 -2.91233 0.00007 0.00000 0.00262 0.00262 -2.90971 D10 0.00030 -0.00003 0.00000 -0.00044 -0.00045 -0.00015 D11 3.01246 0.00004 0.00000 0.00096 0.00096 3.01342 D12 -1.25815 -0.00009 0.00000 0.00054 0.00054 -1.25761 D13 0.88188 -0.00004 0.00000 0.00086 0.00086 0.88274 D14 -1.09221 0.00014 0.00000 0.00220 0.00220 -1.09001 D15 0.92037 0.00001 0.00000 0.00179 0.00179 0.92215 D16 3.06040 0.00006 0.00000 0.00210 0.00210 3.06250 D17 0.90604 0.00000 0.00000 0.00136 0.00136 0.90740 D18 2.91861 -0.00012 0.00000 0.00095 0.00095 2.91956 D19 -1.22454 -0.00007 0.00000 0.00126 0.00126 -1.22328 D20 1.03129 -0.00034 0.00000 -0.00226 -0.00226 1.02902 D21 -1.88045 -0.00020 0.00000 0.00112 0.00112 -1.87933 D22 3.00264 -0.00026 0.00000 -0.00120 -0.00120 3.00144 D23 0.09090 -0.00011 0.00000 0.00218 0.00218 0.09308 D24 -0.58000 0.00044 0.00000 -0.00073 -0.00074 -0.58073 D25 2.79145 0.00059 0.00000 0.00265 0.00265 2.79410 D26 -0.88447 0.00003 0.00000 -0.00022 -0.00022 -0.88469 D27 -3.01489 -0.00005 0.00000 -0.00037 -0.00037 -3.01526 D28 1.25599 0.00008 0.00000 -0.00008 -0.00008 1.25591 D29 -3.06282 -0.00007 0.00000 -0.00150 -0.00150 -3.06431 D30 1.08995 -0.00014 0.00000 -0.00165 -0.00164 1.08830 D31 -0.92236 -0.00001 0.00000 -0.00135 -0.00136 -0.92371 D32 1.22207 0.00006 0.00000 -0.00066 -0.00066 1.22141 D33 -0.90835 -0.00001 0.00000 -0.00081 -0.00081 -0.90916 D34 -2.92065 0.00012 0.00000 -0.00052 -0.00052 -2.92117 D35 0.00130 -0.00001 0.00000 -0.00029 -0.00029 0.00102 D36 1.79726 -0.00035 0.00000 -0.00190 -0.00190 1.79536 D37 -1.81261 0.00035 0.00000 0.00140 0.00140 -1.81121 D38 -1.79402 0.00034 0.00000 0.00101 0.00101 -1.79301 D39 0.00194 0.00000 0.00000 -0.00061 -0.00061 0.00133 D40 2.67525 0.00070 0.00000 0.00270 0.00270 2.67795 D41 1.81288 -0.00037 0.00000 -0.00122 -0.00122 1.81166 D42 -2.67435 -0.00071 0.00000 -0.00284 -0.00284 -2.67719 D43 -0.00103 -0.00001 0.00000 0.00047 0.00047 -0.00056 Item Value Threshold Converged? Maximum Force 0.003012 0.000450 NO RMS Force 0.000608 0.000300 NO Maximum Displacement 0.017577 0.001800 NO RMS Displacement 0.005542 0.001200 NO Predicted change in Energy=-2.015901D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.297820 0.688654 0.289909 2 6 0 -0.437146 1.410558 -0.495806 3 6 0 -0.419144 -1.414593 -0.497325 4 6 0 -1.289148 -0.704573 0.289104 5 6 0 1.526693 0.697155 0.233012 6 1 0 2.034419 1.231865 -0.547583 7 1 0 1.416201 1.230941 1.154686 8 6 0 1.534212 -0.679774 0.232908 9 1 0 2.048866 -1.208578 -0.547214 10 1 0 1.430053 -1.214580 1.154758 11 1 0 -0.343212 -2.480313 -0.385158 12 1 0 -0.374314 2.476951 -0.382136 13 1 0 -0.116929 -1.043063 -1.455103 14 1 0 -0.129773 1.043849 -1.453775 15 1 0 -1.821159 -1.218248 1.068594 16 1 0 -1.836307 1.194757 1.069925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370858 0.000000 3 C 2.411526 2.825209 0.000000 4 C 1.393255 2.411591 1.370951 0.000000 5 C 2.825099 2.212868 2.962964 3.145942 0.000000 6 H 3.478547 2.478557 3.609188 3.936488 1.073792 7 H 2.899626 2.488228 3.618907 3.437203 1.070803 8 C 3.145831 2.964248 2.211063 2.824029 1.376950 9 H 3.937077 3.611478 2.477096 3.477900 2.124438 10 H 3.436795 3.619688 2.487753 2.898883 2.124544 11 H 3.377772 3.893578 1.074293 2.121951 3.738313 12 H 2.121913 1.074273 3.893507 3.377807 2.675800 13 H 2.727345 2.653874 1.070844 2.128598 2.929093 14 H 2.128598 1.070821 2.653765 2.727409 2.389420 15 H 2.125209 3.357598 2.110995 1.074478 3.946528 16 H 1.074492 2.110861 3.357578 2.125211 3.501114 6 7 8 9 10 6 H 0.000000 7 H 1.811053 0.000000 8 C 2.124556 2.124720 0.000000 9 H 2.440486 3.041050 1.073822 0.000000 10 H 3.041105 2.445561 1.070828 1.810987 0.000000 11 H 4.411324 4.386350 2.673700 2.713965 2.667938 12 H 2.716543 2.668390 3.739742 4.413862 4.386934 13 H 3.259937 3.785840 2.389064 2.354214 3.038741 14 H 2.353775 3.037944 2.929953 3.262169 3.786556 15 H 4.845675 4.060350 3.499549 4.193808 3.252356 16 H 4.195263 3.253814 3.946500 4.846207 4.059706 11 12 13 14 15 11 H 0.000000 12 H 4.957363 0.000000 13 H 1.806010 3.688903 0.000000 14 H 3.688797 1.806098 2.086952 0.000000 15 H 2.427042 4.225219 3.050268 3.786848 0.000000 16 H 4.225250 2.426917 3.786801 3.050261 2.413053 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.294677 -0.694158 -0.292524 2 6 0 -0.432608 -1.412214 0.495184 3 6 0 -0.426281 1.412988 0.495692 4 6 0 -1.291762 0.699094 -0.292219 5 6 0 1.529728 -0.690967 -0.229953 6 1 0 2.038089 -1.223291 0.551858 7 1 0 1.423295 -1.225539 -1.151649 8 6 0 1.531558 0.685982 -0.230345 9 1 0 2.042453 1.217191 0.550614 10 1 0 1.427043 1.220018 -1.152600 11 1 0 -0.354528 2.478972 0.383282 12 1 0 -0.365142 -2.478380 0.382037 13 1 0 -0.124459 1.043057 1.454212 14 1 0 -0.128678 -1.043891 1.453632 15 1 0 -1.824323 1.210283 -1.072966 16 1 0 -1.829499 -1.202764 -1.073433 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421038 3.6198537 2.3535994 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4762051775 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.71D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS_froozencoord_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000136 -0.001253 -0.001874 Ang= 0.26 deg. Keep R1 ints in memory in canonical form, NReq=4724156. 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(RHF) = -231.603201188 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0018 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 0.000412578 0.001355253 -0.000549164 2 6 -0.000219256 -0.000484334 0.000693202 3 6 -0.000318985 0.000429548 0.000685354 4 6 0.000469674 -0.001341756 -0.000565319 5 6 -0.000114649 -0.001033636 -0.000130859 6 1 -0.000137353 0.000106796 0.000017652 7 1 -0.000070744 0.000081980 -0.000089246 8 6 -0.000009528 0.001077951 -0.000108931 9 1 -0.000163467 -0.000107695 0.000012229 10 1 -0.000094945 -0.000092271 -0.000103658 11 1 0.000067031 0.000013552 -0.000024868 12 1 0.000070734 -0.000005303 -0.000031809 13 1 0.000072611 -0.000018448 0.000089667 14 1 0.000052872 0.000027909 0.000074686 15 1 -0.000010904 0.000051656 0.000014763 16 1 -0.000005667 -0.000061197 0.000016303 ------------------------------------------------------------------- Cartesian Forces: Max 0.001355253 RMS 0.000423256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000867009 RMS 0.000195019 Search for a saddle point. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.06874 0.00868 0.01567 0.02111 0.02357 Eigenvalues --- 0.02508 0.02809 0.04017 0.04943 0.05093 Eigenvalues --- 0.05173 0.05427 0.06227 0.06908 0.07737 Eigenvalues --- 0.07760 0.07910 0.08333 0.08550 0.08886 Eigenvalues --- 0.09055 0.10090 0.11250 0.15499 0.15688 Eigenvalues --- 0.19861 0.20325 0.20903 0.36671 0.36673 Eigenvalues --- 0.36679 0.36684 0.36727 0.36735 0.37046 Eigenvalues --- 0.37072 0.37093 0.37100 0.42675 0.46027 Eigenvalues --- 0.48112 0.48514 Eigenvectors required to have negative eigenvalues: R8 R4 D42 D40 D24 1 -0.58462 -0.56877 0.18389 -0.18312 -0.17223 D3 D25 D6 R14 R2 1 0.17030 -0.15910 0.15665 0.13933 -0.11225 RFO step: Lambda0=2.320762105D-07 Lambda=-1.29259673D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00159867 RMS(Int)= 0.00000145 Iteration 2 RMS(Cart)= 0.00000150 RMS(Int)= 0.00000070 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59055 -0.00080 0.00000 -0.00142 -0.00142 2.58913 R2 2.63287 0.00085 0.00000 0.00185 0.00185 2.63472 R3 2.03050 -0.00001 0.00000 -0.00005 -0.00005 2.03045 R4 4.18171 -0.00035 0.00000 -0.00611 -0.00611 4.17560 R5 2.03008 0.00000 0.00000 -0.00001 -0.00001 2.03007 R6 2.02356 -0.00006 0.00000 -0.00019 -0.00019 2.02337 R7 2.59072 -0.00083 0.00000 -0.00151 -0.00151 2.58921 R8 4.17830 -0.00031 0.00000 -0.00208 -0.00208 4.17622 R9 2.03012 -0.00001 0.00000 -0.00004 -0.00004 2.03008 R10 2.02360 -0.00007 0.00000 -0.00021 -0.00021 2.02339 R11 2.03047 -0.00001 0.00000 -0.00004 -0.00004 2.03043 R12 2.02917 -0.00002 0.00000 -0.00008 -0.00008 2.02909 R13 2.02352 -0.00003 0.00000 -0.00010 -0.00010 2.02342 R14 2.60206 -0.00087 0.00000 -0.00171 -0.00171 2.60034 R15 2.02923 -0.00003 0.00000 -0.00012 -0.00012 2.02911 R16 2.02357 -0.00003 0.00000 -0.00013 -0.00013 2.02344 A1 2.12041 -0.00006 0.00000 -0.00015 -0.00015 2.12026 A2 2.07451 0.00009 0.00000 0.00041 0.00041 2.07492 A3 2.06524 -0.00004 0.00000 -0.00072 -0.00072 2.06452 A4 1.77076 0.00008 0.00000 0.00169 0.00169 1.77245 A5 2.09303 0.00002 0.00000 0.00069 0.00069 2.09372 A6 2.10904 0.00001 0.00000 -0.00038 -0.00038 2.10866 A7 1.80623 0.00000 0.00000 -0.00065 -0.00065 1.80559 A8 1.50024 -0.00014 0.00000 -0.00082 -0.00082 1.49942 A9 2.00183 -0.00002 0.00000 -0.00052 -0.00052 2.00131 A10 1.77120 0.00007 0.00000 0.00095 0.00095 1.77215 A11 2.09293 0.00002 0.00000 0.00081 0.00081 2.09374 A12 2.10887 0.00001 0.00000 -0.00013 -0.00013 2.10873 A13 1.80571 0.00001 0.00000 -0.00021 -0.00021 1.80550 A14 1.50150 -0.00016 0.00000 -0.00180 -0.00180 1.49970 A15 2.00162 -0.00001 0.00000 -0.00035 -0.00035 2.00127 A16 2.12019 -0.00006 0.00000 0.00012 0.00012 2.12032 A17 2.06526 -0.00004 0.00000 -0.00080 -0.00080 2.06446 A18 2.07461 0.00008 0.00000 0.00031 0.00031 2.07492 A19 1.59046 -0.00013 0.00000 -0.00170 -0.00170 1.58876 A20 1.60201 -0.00009 0.00000 -0.00107 -0.00107 1.60093 A21 1.90414 0.00010 0.00000 0.00088 0.00088 1.90502 A22 2.01116 -0.00006 0.00000 -0.00062 -0.00062 2.01054 A23 2.08900 0.00007 0.00000 0.00093 0.00093 2.08993 A24 2.09337 0.00004 0.00000 0.00043 0.00043 2.09380 A25 1.90449 0.00011 0.00000 0.00031 0.00031 1.90479 A26 1.59062 -0.00014 0.00000 -0.00185 -0.00185 1.58877 A27 1.60321 -0.00012 0.00000 -0.00187 -0.00187 1.60134 A28 2.08876 0.00007 0.00000 0.00117 0.00117 2.08993 A29 2.09304 0.00005 0.00000 0.00067 0.00066 2.09371 A30 2.01097 -0.00006 0.00000 -0.00041 -0.00041 2.01056 D1 -1.02829 0.00016 0.00000 0.00160 0.00160 -1.02669 D2 -3.00109 0.00009 0.00000 0.00088 0.00088 -3.00021 D3 0.57974 0.00004 0.00000 0.00157 0.00157 0.58131 D4 1.88054 0.00007 0.00000 -0.00076 -0.00076 1.87978 D5 -0.09226 0.00000 0.00000 -0.00148 -0.00148 -0.09374 D6 -2.79461 -0.00004 0.00000 -0.00080 -0.00080 -2.79541 D7 0.00031 0.00000 0.00000 -0.00042 -0.00042 -0.00011 D8 2.90987 -0.00007 0.00000 -0.00216 -0.00216 2.90771 D9 -2.90971 0.00006 0.00000 0.00178 0.00178 -2.90793 D10 -0.00015 0.00000 0.00000 0.00004 0.00004 -0.00011 D11 3.01342 0.00001 0.00000 -0.00003 -0.00003 3.01339 D12 -1.25761 -0.00006 0.00000 -0.00077 -0.00077 -1.25838 D13 0.88274 -0.00003 0.00000 -0.00053 -0.00053 0.88221 D14 -1.09001 0.00008 0.00000 0.00120 0.00120 -1.08881 D15 0.92215 0.00000 0.00000 0.00046 0.00046 0.92262 D16 3.06250 0.00003 0.00000 0.00070 0.00070 3.06320 D17 0.90740 0.00003 0.00000 0.00045 0.00045 0.90785 D18 2.91956 -0.00005 0.00000 -0.00029 -0.00028 2.91927 D19 -1.22328 -0.00002 0.00000 -0.00005 -0.00005 -1.22333 D20 1.02902 -0.00017 0.00000 -0.00215 -0.00215 1.02687 D21 -1.87933 -0.00009 0.00000 -0.00026 -0.00026 -1.87959 D22 3.00144 -0.00009 0.00000 -0.00136 -0.00136 3.00008 D23 0.09308 -0.00001 0.00000 0.00053 0.00053 0.09361 D24 -0.58073 -0.00003 0.00000 -0.00056 -0.00056 -0.58129 D25 2.79410 0.00005 0.00000 0.00133 0.00133 2.79543 D26 -0.88469 0.00003 0.00000 0.00171 0.00171 -0.88298 D27 -3.01526 -0.00001 0.00000 0.00115 0.00115 -3.01411 D28 1.25591 0.00006 0.00000 0.00171 0.00171 1.25762 D29 -3.06431 -0.00003 0.00000 0.00048 0.00048 -3.06383 D30 1.08830 -0.00008 0.00000 -0.00008 -0.00008 1.08822 D31 -0.92371 0.00000 0.00000 0.00048 0.00048 -0.92323 D32 1.22141 0.00002 0.00000 0.00126 0.00126 1.22267 D33 -0.90916 -0.00003 0.00000 0.00070 0.00070 -0.90846 D34 -2.92117 0.00005 0.00000 0.00126 0.00126 -2.91992 D35 0.00102 0.00000 0.00000 -0.00056 -0.00056 0.00046 D36 1.79536 -0.00007 0.00000 -0.00210 -0.00210 1.79326 D37 -1.81121 0.00004 0.00000 0.00125 0.00125 -1.80996 D38 -1.79301 0.00006 0.00000 0.00054 0.00054 -1.79248 D39 0.00133 -0.00001 0.00000 -0.00101 -0.00101 0.00032 D40 2.67795 0.00010 0.00000 0.00234 0.00234 2.68029 D41 1.81166 -0.00004 0.00000 -0.00110 -0.00110 1.81056 D42 -2.67719 -0.00010 0.00000 -0.00264 -0.00264 -2.67983 D43 -0.00056 0.00001 0.00000 0.00071 0.00071 0.00014 Item Value Threshold Converged? Maximum Force 0.000867 0.000450 NO RMS Force 0.000195 0.000300 YES Maximum Displacement 0.005549 0.001800 NO RMS Displacement 0.001599 0.001200 NO Predicted change in Energy=-6.347001D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.297575 0.689114 0.289111 2 6 0 -0.435562 1.410270 -0.494511 3 6 0 -0.418675 -1.415025 -0.496232 4 6 0 -1.289198 -0.705094 0.288309 5 6 0 1.525392 0.697052 0.232437 6 1 0 2.031482 1.233007 -0.548306 7 1 0 1.414357 1.231000 1.153888 8 6 0 1.533670 -0.678966 0.232115 9 1 0 2.046427 -1.208430 -0.548722 10 1 0 1.428930 -1.214564 1.153360 11 1 0 -0.341735 -2.480607 -0.383632 12 1 0 -0.371505 2.476577 -0.380783 13 1 0 -0.115343 -1.043828 -1.453661 14 1 0 -0.127764 1.043746 -1.452300 15 1 0 -1.821421 -1.217890 1.068207 16 1 0 -1.835987 1.194643 1.069518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370107 0.000000 3 C 2.411769 2.825346 0.000000 4 C 1.394234 2.411693 1.370152 0.000000 5 C 2.823547 2.209632 2.961626 3.145004 0.000000 6 H 3.475588 2.473990 3.608055 3.934854 1.073748 7 H 2.897595 2.484263 3.617231 3.436117 1.070748 8 C 3.144970 2.961548 2.209961 2.823548 1.376043 9 H 3.935097 3.608435 2.474301 3.475681 2.124276 10 H 3.435803 3.616844 2.484951 2.897600 2.124071 11 H 3.378364 3.893587 1.074273 2.121706 3.736739 12 H 2.121647 1.074267 3.893600 3.378295 2.672258 13 H 2.727272 2.654261 1.070733 2.127707 2.926705 14 H 2.127612 1.070719 2.654100 2.727103 2.385678 15 H 2.125575 3.357069 2.110457 1.074459 3.945462 16 H 1.074468 2.110420 3.357189 2.125621 3.499595 6 7 8 9 10 6 H 0.000000 7 H 1.810611 0.000000 8 C 2.124268 2.124117 0.000000 9 H 2.441483 3.041252 1.073759 0.000000 10 H 3.041273 2.445607 1.070760 1.810641 0.000000 11 H 4.410239 4.384502 2.672489 2.710905 2.664669 12 H 2.710881 2.663828 3.736681 4.410655 4.384025 13 H 3.257684 3.783403 2.386254 2.349311 3.034879 14 H 2.348482 3.034043 2.926662 3.258198 3.783215 15 H 4.844056 4.058899 3.499446 4.192230 3.251467 16 H 4.192391 3.251642 3.945408 4.844234 4.058446 11 12 13 14 15 11 H 0.000000 12 H 4.957274 0.000000 13 H 1.805700 3.689165 0.000000 14 H 3.689024 1.805703 2.087611 0.000000 15 H 2.427295 4.225034 3.049724 3.786347 0.000000 16 H 4.225150 2.427228 3.786529 3.049649 2.412577 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.293217 -0.697306 -0.290968 2 6 0 -0.427934 -1.412710 0.494319 3 6 0 -0.428460 1.412636 0.494508 4 6 0 -1.293433 0.696928 -0.290923 5 6 0 1.529658 -0.687815 -0.230136 6 1 0 2.037889 -1.220217 0.551647 7 1 0 1.423275 -1.222937 -1.151454 8 6 0 1.529456 0.688228 -0.230560 9 1 0 2.037789 1.221266 0.550739 10 1 0 1.422776 1.222670 -1.152253 11 1 0 -0.357921 2.478611 0.381433 12 1 0 -0.357139 -2.478664 0.381274 13 1 0 -0.124259 1.043834 1.452586 14 1 0 -0.123813 -1.043776 1.452358 15 1 0 -1.827655 1.206011 -1.071885 16 1 0 -1.827353 -1.206566 -1.071888 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4441216 3.6248235 2.3549469 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5551335730 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS_froozencoord_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000094 -0.000278 -0.001011 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=4724156. 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(RHF) = -231.603208108 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0018 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 0.000076543 0.000285890 -0.000036039 2 6 -0.000092056 -0.000146373 0.000077535 3 6 -0.000092861 0.000162668 0.000132596 4 6 0.000099603 -0.000307867 -0.000063665 5 6 0.000001271 -0.000222205 -0.000023531 6 1 0.000007848 0.000032402 0.000019041 7 1 0.000041112 0.000039078 0.000009652 8 6 -0.000001801 0.000232258 -0.000036072 9 1 -0.000012275 -0.000032202 0.000016542 10 1 0.000025986 -0.000046193 -0.000005403 11 1 0.000020890 -0.000000007 0.000011425 12 1 0.000030403 0.000005576 0.000009969 13 1 0.000013911 -0.000006712 -0.000042947 14 1 0.000002533 0.000016263 -0.000059535 15 1 -0.000062764 0.000024555 -0.000004422 16 1 -0.000058341 -0.000037130 -0.000005146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307867 RMS 0.000093249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000155594 RMS 0.000039322 Search for a saddle point. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07121 0.00865 0.01572 0.02129 0.02358 Eigenvalues --- 0.02757 0.02890 0.04011 0.04968 0.05107 Eigenvalues --- 0.05173 0.05420 0.06463 0.06906 0.07573 Eigenvalues --- 0.07752 0.07929 0.08340 0.08510 0.08895 Eigenvalues --- 0.09283 0.10097 0.11235 0.15492 0.15644 Eigenvalues --- 0.19863 0.20328 0.20825 0.36672 0.36673 Eigenvalues --- 0.36680 0.36684 0.36727 0.36736 0.37069 Eigenvalues --- 0.37085 0.37095 0.37103 0.42149 0.46023 Eigenvalues --- 0.47882 0.48131 Eigenvectors required to have negative eigenvalues: R8 R4 D42 D40 D24 1 -0.58105 -0.55405 0.19129 -0.18997 -0.17156 D3 D25 D6 R14 R2 1 0.16683 -0.16365 0.16017 0.14500 -0.11883 RFO step: Lambda0=5.031995972D-08 Lambda=-6.97393664D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00046803 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58913 -0.00009 0.00000 -0.00012 -0.00012 2.58901 R2 2.63472 0.00013 0.00000 0.00026 0.00026 2.63497 R3 2.03045 0.00001 0.00000 0.00002 0.00002 2.03047 R4 4.17560 0.00004 0.00000 -0.00055 -0.00055 4.17505 R5 2.03007 0.00001 0.00000 0.00003 0.00003 2.03010 R6 2.02337 0.00005 0.00000 0.00015 0.00015 2.02351 R7 2.58921 -0.00015 0.00000 -0.00022 -0.00022 2.58899 R8 4.17622 0.00001 0.00000 -0.00039 -0.00039 4.17583 R9 2.03008 0.00000 0.00000 0.00001 0.00001 2.03009 R10 2.02339 0.00004 0.00000 0.00012 0.00012 2.02351 R11 2.03043 0.00002 0.00000 0.00005 0.00005 2.03048 R12 2.02909 0.00001 0.00000 0.00002 0.00002 2.02911 R13 2.02342 0.00002 0.00000 0.00007 0.00007 2.02349 R14 2.60034 -0.00016 0.00000 -0.00028 -0.00028 2.60006 R15 2.02911 0.00000 0.00000 -0.00001 -0.00001 2.02910 R16 2.02344 0.00002 0.00000 0.00005 0.00005 2.02349 A1 2.12026 -0.00005 0.00000 -0.00023 -0.00023 2.12003 A2 2.07492 0.00008 0.00000 0.00054 0.00054 2.07546 A3 2.06452 -0.00003 0.00000 -0.00027 -0.00027 2.06425 A4 1.77245 0.00008 0.00000 0.00059 0.00059 1.77305 A5 2.09372 -0.00002 0.00000 0.00002 0.00002 2.09374 A6 2.10866 0.00002 0.00000 0.00005 0.00005 2.10871 A7 1.80559 -0.00003 0.00000 -0.00031 -0.00031 1.80527 A8 1.49942 -0.00003 0.00000 0.00005 0.00005 1.49947 A9 2.00131 -0.00001 0.00000 -0.00022 -0.00022 2.00109 A10 1.77215 0.00010 0.00000 0.00068 0.00068 1.77284 A11 2.09374 -0.00002 0.00000 -0.00005 -0.00005 2.09369 A12 2.10873 0.00002 0.00000 0.00010 0.00010 2.10883 A13 1.80550 -0.00003 0.00000 -0.00023 -0.00023 1.80527 A14 1.49970 -0.00005 0.00000 -0.00028 -0.00028 1.49942 A15 2.00127 0.00000 0.00000 -0.00014 -0.00014 2.00114 A16 2.12032 -0.00006 0.00000 -0.00021 -0.00021 2.12010 A17 2.06446 -0.00002 0.00000 -0.00021 -0.00021 2.06425 A18 2.07492 0.00008 0.00000 0.00048 0.00048 2.07540 A19 1.58876 0.00000 0.00000 -0.00018 -0.00018 1.58858 A20 1.60093 0.00003 0.00000 0.00030 0.00030 1.60123 A21 1.90502 -0.00003 0.00000 -0.00007 -0.00007 1.90495 A22 2.01054 -0.00003 0.00000 -0.00037 -0.00037 2.01016 A23 2.08993 0.00001 0.00000 0.00015 0.00015 2.09008 A24 2.09380 0.00002 0.00000 0.00018 0.00018 2.09398 A25 1.90479 0.00000 0.00000 -0.00001 -0.00001 1.90478 A26 1.58877 -0.00001 0.00000 -0.00026 -0.00026 1.58851 A27 1.60134 0.00000 0.00000 -0.00013 -0.00013 1.60121 A28 2.08993 0.00001 0.00000 0.00017 0.00017 2.09010 A29 2.09371 0.00002 0.00000 0.00030 0.00030 2.09400 A30 2.01056 -0.00003 0.00000 -0.00032 -0.00032 2.01023 D1 -1.02669 0.00002 0.00000 0.00027 0.00027 -1.02642 D2 -3.00021 0.00002 0.00000 0.00023 0.00023 -2.99998 D3 0.58131 0.00004 0.00000 0.00069 0.00069 0.58200 D4 1.87978 0.00002 0.00000 0.00042 0.00042 1.88020 D5 -0.09374 0.00001 0.00000 0.00038 0.00038 -0.09336 D6 -2.79541 0.00004 0.00000 0.00085 0.00085 -2.79456 D7 -0.00011 0.00001 0.00000 -0.00001 -0.00001 -0.00012 D8 2.90771 0.00001 0.00000 0.00033 0.00033 2.90804 D9 -2.90793 -0.00001 0.00000 -0.00027 -0.00027 -2.90820 D10 -0.00011 0.00000 0.00000 0.00007 0.00007 -0.00004 D11 3.01339 0.00002 0.00000 0.00029 0.00029 3.01368 D12 -1.25838 -0.00001 0.00000 -0.00008 -0.00008 -1.25845 D13 0.88221 0.00001 0.00000 0.00023 0.00023 0.88243 D14 -1.08881 0.00002 0.00000 0.00044 0.00044 -1.08837 D15 0.92262 -0.00001 0.00000 0.00007 0.00007 0.92269 D16 3.06320 0.00001 0.00000 0.00037 0.00037 3.06357 D17 0.90785 0.00000 0.00000 0.00021 0.00021 0.90806 D18 2.91927 -0.00002 0.00000 -0.00016 -0.00016 2.91911 D19 -1.22333 0.00000 0.00000 0.00014 0.00014 -1.22319 D20 1.02687 -0.00003 0.00000 -0.00043 -0.00043 1.02644 D21 -1.87959 -0.00003 0.00000 -0.00069 -0.00069 -1.88028 D22 3.00008 -0.00001 0.00000 -0.00026 -0.00026 2.99982 D23 0.09361 -0.00001 0.00000 -0.00051 -0.00051 0.09310 D24 -0.58129 -0.00003 0.00000 -0.00054 -0.00054 -0.58183 D25 2.79543 -0.00003 0.00000 -0.00079 -0.00079 2.79463 D26 -0.88298 -0.00001 0.00000 0.00045 0.00045 -0.88253 D27 -3.01411 -0.00002 0.00000 0.00037 0.00037 -3.01374 D28 1.25762 0.00001 0.00000 0.00071 0.00071 1.25833 D29 -3.06383 -0.00002 0.00000 0.00030 0.00030 -3.06353 D30 1.08822 -0.00002 0.00000 0.00023 0.00023 1.08845 D31 -0.92323 0.00001 0.00000 0.00057 0.00057 -0.92267 D32 1.22267 0.00000 0.00000 0.00052 0.00052 1.22319 D33 -0.90846 -0.00001 0.00000 0.00044 0.00044 -0.90802 D34 -2.91992 0.00002 0.00000 0.00078 0.00078 -2.91914 D35 0.00046 -0.00001 0.00000 -0.00038 -0.00038 0.00007 D36 1.79326 -0.00002 0.00000 -0.00063 -0.00063 1.79263 D37 -1.80996 -0.00002 0.00000 -0.00036 -0.00036 -1.81032 D38 -1.79248 0.00000 0.00000 -0.00018 -0.00018 -1.79266 D39 0.00032 -0.00001 0.00000 -0.00043 -0.00043 -0.00011 D40 2.68029 -0.00001 0.00000 -0.00016 -0.00016 2.68013 D41 1.81056 0.00002 0.00000 0.00004 0.00004 1.81059 D42 -2.67983 0.00001 0.00000 -0.00021 -0.00021 -2.68004 D43 0.00014 0.00001 0.00000 0.00006 0.00006 0.00020 Item Value Threshold Converged? Maximum Force 0.000156 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.001854 0.001800 NO RMS Displacement 0.000468 0.001200 YES Predicted change in Energy=-3.235282D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.297825 0.689197 0.289055 2 6 0 -0.435344 1.409993 -0.494274 3 6 0 -0.418551 -1.414829 -0.495781 4 6 0 -1.289465 -0.705147 0.288344 5 6 0 1.525469 0.697033 0.232421 6 1 0 2.031305 1.233314 -0.548277 7 1 0 1.414804 1.230987 1.153957 8 6 0 1.533855 -0.678834 0.231844 9 1 0 2.046096 -1.208273 -0.549344 10 1 0 1.429528 -1.214895 1.152895 11 1 0 -0.341375 -2.480382 -0.383026 12 1 0 -0.370982 2.476304 -0.380613 13 1 0 -0.115131 -1.043805 -1.453322 14 1 0 -0.127597 1.043519 -1.452186 15 1 0 -1.822402 -1.217701 1.067947 16 1 0 -1.836891 1.194525 1.069158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370046 0.000000 3 C 2.411641 2.824872 0.000000 4 C 1.394369 2.411603 1.370033 0.000000 5 C 2.823872 2.209341 2.961327 3.145328 0.000000 6 H 3.475672 2.473558 3.607938 3.935109 1.073758 7 H 2.898267 2.484303 3.617067 3.436710 1.070785 8 C 3.145344 2.961113 2.209755 2.824008 1.375893 9 H 3.935113 3.607755 2.473868 3.475748 2.124242 10 H 3.436603 3.616760 2.484654 2.898313 2.124134 11 H 3.378272 3.893100 1.074278 2.121573 3.736288 12 H 2.121614 1.074281 3.893127 3.378275 2.671729 13 H 2.727259 2.653948 1.070798 2.127710 2.926400 14 H 2.127651 1.070797 2.653835 2.727125 2.385493 15 H 2.125586 3.356969 2.110664 1.074484 3.946207 16 H 1.074481 2.110706 3.357000 2.125582 3.500441 6 7 8 9 10 6 H 0.000000 7 H 1.810436 0.000000 8 C 2.124230 2.124119 0.000000 9 H 2.441633 3.041341 1.073756 0.000000 10 H 3.041357 2.445927 1.070785 1.810474 0.000000 11 H 4.410041 4.384147 2.672102 2.710339 2.663946 12 H 2.710003 2.663597 3.736094 4.409857 4.383883 13 H 3.257541 3.783291 2.385822 2.348431 3.034405 14 H 2.348176 3.034160 2.926239 3.257396 3.783057 15 H 4.844659 4.059924 3.500559 4.192970 3.253041 16 H 4.192915 3.253005 3.946200 4.844644 4.059780 11 12 13 14 15 11 H 0.000000 12 H 4.956774 0.000000 13 H 1.805678 3.688812 0.000000 14 H 3.688723 1.805651 2.087362 0.000000 15 H 2.427576 4.224999 3.049887 3.786364 0.000000 16 H 4.224968 2.427690 3.786488 3.049863 2.412271 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.293382 -0.697633 -0.290693 2 6 0 -0.427373 -1.412521 0.494158 3 6 0 -0.428550 1.412352 0.494191 4 6 0 -1.293892 0.696735 -0.290709 5 6 0 1.529827 -0.687480 -0.230321 6 1 0 2.038029 -1.220126 0.551329 7 1 0 1.423783 -1.222608 -1.151719 8 6 0 1.529461 0.688412 -0.230461 9 1 0 2.037288 1.221507 0.551123 10 1 0 1.422948 1.223319 -1.151933 11 1 0 -0.358003 2.478315 0.380974 12 1 0 -0.356079 -2.478459 0.381147 13 1 0 -0.124046 1.043765 1.452329 14 1 0 -0.123233 -1.043597 1.452282 15 1 0 -1.829044 1.205483 -1.071287 16 1 0 -1.828188 -1.206788 -1.071240 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4453606 3.6244097 2.3548390 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5593270977 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS_froozencoord_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000061 -0.000097 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724156. 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(RHF) = -231.603208499 A.U. after 8 cycles NFock= 8 Conv=0.90D-08 -V/T= 2.0018 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 0.000031036 0.000086558 0.000002838 2 6 -0.000047173 -0.000026957 -0.000004407 3 6 -0.000022445 0.000027613 0.000022314 4 6 0.000023749 -0.000089377 -0.000003700 5 6 -0.000003740 -0.000028470 0.000000448 6 1 0.000009938 0.000006057 0.000007214 7 1 0.000025786 0.000003203 0.000005535 8 6 -0.000028037 0.000029966 -0.000016645 9 1 0.000008636 -0.000008926 0.000008965 10 1 0.000026008 -0.000004616 0.000001400 11 1 0.000010979 -0.000006517 0.000000128 12 1 0.000012308 0.000004419 0.000008048 13 1 -0.000009540 -0.000009738 0.000007162 14 1 -0.000010496 0.000013960 0.000002408 15 1 -0.000014121 -0.000000136 -0.000020932 16 1 -0.000012887 0.000002961 -0.000020775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089377 RMS 0.000024397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071866 RMS 0.000012015 Search for a saddle point. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06949 0.00924 0.01478 0.02171 0.02358 Eigenvalues --- 0.02604 0.02850 0.04001 0.05040 0.05158 Eigenvalues --- 0.05245 0.05437 0.06361 0.06905 0.07236 Eigenvalues --- 0.07753 0.08104 0.08343 0.08388 0.08891 Eigenvalues --- 0.09268 0.10102 0.11208 0.15493 0.15653 Eigenvalues --- 0.19833 0.20215 0.20372 0.36672 0.36678 Eigenvalues --- 0.36683 0.36686 0.36728 0.36736 0.37070 Eigenvalues --- 0.37093 0.37099 0.37127 0.41727 0.46017 Eigenvalues --- 0.47587 0.48250 Eigenvectors required to have negative eigenvalues: R8 R4 D42 D40 D24 1 -0.58611 -0.54014 0.20549 -0.19507 -0.16541 D3 D25 D6 R14 A14 1 0.15572 -0.15434 0.15033 0.14890 0.11958 RFO step: Lambda0=6.184785038D-09 Lambda=-1.54150556D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036903 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58901 -0.00003 0.00000 -0.00005 -0.00005 2.58896 R2 2.63497 0.00007 0.00000 0.00021 0.00021 2.63519 R3 2.03047 -0.00001 0.00000 -0.00003 -0.00003 2.03044 R4 4.17505 0.00003 0.00000 0.00026 0.00026 4.17530 R5 2.03010 0.00001 0.00000 0.00003 0.00003 2.03012 R6 2.02351 -0.00001 0.00000 -0.00003 -0.00003 2.02348 R7 2.58899 -0.00003 0.00000 -0.00003 -0.00003 2.58896 R8 4.17583 0.00001 0.00000 -0.00011 -0.00011 4.17572 R9 2.03009 0.00001 0.00000 0.00003 0.00003 2.03012 R10 2.02351 -0.00001 0.00000 -0.00005 -0.00005 2.02347 R11 2.03048 -0.00001 0.00000 -0.00003 -0.00003 2.03045 R12 2.02911 0.00000 0.00000 0.00001 0.00001 2.02912 R13 2.02349 0.00000 0.00000 0.00002 0.00002 2.02351 R14 2.60006 -0.00001 0.00000 0.00000 0.00000 2.60006 R15 2.02910 0.00000 0.00000 0.00001 0.00001 2.02912 R16 2.02349 0.00000 0.00000 0.00001 0.00001 2.02350 A1 2.12003 0.00000 0.00000 0.00008 0.00008 2.12011 A2 2.07546 0.00000 0.00000 -0.00002 -0.00002 2.07544 A3 2.06425 0.00000 0.00000 0.00001 0.00001 2.06426 A4 1.77305 0.00001 0.00000 0.00013 0.00013 1.77318 A5 2.09374 0.00000 0.00000 0.00005 0.00005 2.09378 A6 2.10871 0.00000 0.00000 0.00002 0.00002 2.10873 A7 1.80527 -0.00001 0.00000 -0.00012 -0.00012 1.80515 A8 1.49947 -0.00001 0.00000 -0.00001 -0.00001 1.49946 A9 2.00109 0.00000 0.00000 -0.00007 -0.00007 2.00102 A10 1.77284 0.00002 0.00000 0.00032 0.00032 1.77315 A11 2.09369 0.00000 0.00000 0.00006 0.00006 2.09375 A12 2.10883 0.00000 0.00000 -0.00003 -0.00003 2.10880 A13 1.80527 -0.00001 0.00000 -0.00009 -0.00009 1.80517 A14 1.49942 -0.00001 0.00000 -0.00012 -0.00012 1.49931 A15 2.00114 0.00000 0.00000 -0.00009 -0.00009 2.00105 A16 2.12010 -0.00001 0.00000 0.00009 0.00009 2.12019 A17 2.06425 0.00000 0.00000 -0.00002 -0.00002 2.06423 A18 2.07540 0.00000 0.00000 0.00000 0.00000 2.07540 A19 1.58858 0.00000 0.00000 -0.00007 -0.00007 1.58851 A20 1.60123 0.00002 0.00000 0.00034 0.00034 1.60157 A21 1.90495 0.00000 0.00000 0.00000 0.00000 1.90495 A22 2.01016 -0.00001 0.00000 -0.00015 -0.00015 2.01001 A23 2.09008 0.00000 0.00000 0.00002 0.00002 2.09010 A24 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A25 1.90478 0.00001 0.00000 0.00012 0.00012 1.90490 A26 1.58851 0.00000 0.00000 0.00000 0.00000 1.58851 A27 1.60121 0.00001 0.00000 0.00013 0.00013 1.60134 A28 2.09010 0.00000 0.00000 0.00002 0.00002 2.09012 A29 2.09400 0.00000 0.00000 0.00003 0.00003 2.09404 A30 2.01023 -0.00001 0.00000 -0.00017 -0.00017 2.01006 D1 -1.02642 0.00001 0.00000 0.00026 0.00026 -1.02616 D2 -2.99998 0.00001 0.00000 0.00029 0.00029 -2.99969 D3 0.58200 0.00001 0.00000 0.00033 0.00033 0.58233 D4 1.88020 0.00001 0.00000 0.00060 0.00060 1.88080 D5 -0.09336 0.00001 0.00000 0.00063 0.00063 -0.09273 D6 -2.79456 0.00002 0.00000 0.00067 0.00067 -2.79389 D7 -0.00012 0.00000 0.00000 0.00005 0.00005 -0.00007 D8 2.90804 0.00001 0.00000 0.00037 0.00037 2.90841 D9 -2.90820 0.00000 0.00000 -0.00028 -0.00028 -2.90848 D10 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D11 3.01368 0.00000 0.00000 0.00006 0.00006 3.01374 D12 -1.25845 0.00000 0.00000 -0.00009 -0.00009 -1.25854 D13 0.88243 0.00000 0.00000 0.00006 0.00006 0.88249 D14 -1.08837 0.00000 0.00000 0.00012 0.00012 -1.08825 D15 0.92269 0.00000 0.00000 -0.00003 -0.00003 0.92266 D16 3.06357 0.00000 0.00000 0.00012 0.00012 3.06369 D17 0.90806 0.00000 0.00000 0.00004 0.00004 0.90810 D18 2.91911 0.00000 0.00000 -0.00010 -0.00010 2.91901 D19 -1.22319 0.00000 0.00000 0.00004 0.00004 -1.22315 D20 1.02644 -0.00001 0.00000 -0.00038 -0.00038 1.02606 D21 -1.88028 -0.00001 0.00000 -0.00070 -0.00070 -1.88098 D22 2.99982 -0.00001 0.00000 -0.00024 -0.00024 2.99958 D23 0.09310 -0.00001 0.00000 -0.00056 -0.00056 0.09254 D24 -0.58183 -0.00001 0.00000 -0.00043 -0.00043 -0.58226 D25 2.79463 -0.00001 0.00000 -0.00075 -0.00075 2.79389 D26 -0.88253 0.00000 0.00000 0.00060 0.00060 -0.88193 D27 -3.01374 0.00000 0.00000 0.00055 0.00055 -3.01319 D28 1.25833 0.00001 0.00000 0.00072 0.00072 1.25905 D29 -3.06353 0.00000 0.00000 0.00044 0.00044 -3.06309 D30 1.08845 -0.00001 0.00000 0.00039 0.00039 1.08884 D31 -0.92267 0.00000 0.00000 0.00056 0.00056 -0.92211 D32 1.22319 0.00000 0.00000 0.00056 0.00056 1.22375 D33 -0.90802 0.00000 0.00000 0.00051 0.00051 -0.90751 D34 -2.91914 0.00000 0.00000 0.00068 0.00068 -2.91845 D35 0.00007 0.00000 0.00000 -0.00036 -0.00036 -0.00029 D36 1.79263 0.00000 0.00000 -0.00027 -0.00027 1.79236 D37 -1.81032 -0.00002 0.00000 -0.00062 -0.00062 -1.81094 D38 -1.79266 0.00000 0.00000 -0.00029 -0.00029 -1.79296 D39 -0.00011 0.00000 0.00000 -0.00020 -0.00020 -0.00031 D40 2.68013 -0.00002 0.00000 -0.00055 -0.00055 2.67958 D41 1.81059 0.00001 0.00000 0.00006 0.00006 1.81066 D42 -2.68004 0.00002 0.00000 0.00016 0.00016 -2.67988 D43 0.00020 0.00000 0.00000 -0.00019 -0.00019 0.00001 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001305 0.001800 YES RMS Displacement 0.000369 0.001200 YES Predicted change in Energy=-7.398863D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.37 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3944 -DE/DX = 0.0001 ! ! R3 R(1,16) 1.0745 -DE/DX = 0.0 ! ! R4 R(2,5) 2.2093 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0743 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0708 -DE/DX = 0.0 ! ! R7 R(3,4) 1.37 -DE/DX = 0.0 ! ! R8 R(3,8) 2.2098 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0743 -DE/DX = 0.0 ! ! R10 R(3,13) 1.0708 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0745 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0738 -DE/DX = 0.0 ! ! R13 R(5,7) 1.0708 -DE/DX = 0.0 ! ! R14 R(5,8) 1.3759 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0738 -DE/DX = 0.0 ! ! R16 R(8,10) 1.0708 -DE/DX = 0.0 ! ! A1 A(2,1,4) 121.4689 -DE/DX = 0.0 ! ! A2 A(2,1,16) 118.915 -DE/DX = 0.0 ! ! A3 A(4,1,16) 118.2728 -DE/DX = 0.0 ! ! A4 A(1,2,5) 101.588 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.9624 -DE/DX = 0.0 ! ! A6 A(1,2,14) 120.8202 -DE/DX = 0.0 ! ! A7 A(5,2,12) 103.4346 -DE/DX = 0.0 ! ! A8 A(5,2,14) 85.9131 -DE/DX = 0.0 ! ! A9 A(12,2,14) 114.6538 -DE/DX = 0.0 ! ! A10 A(4,3,8) 101.576 -DE/DX = 0.0 ! ! A11 A(4,3,11) 119.9598 -DE/DX = 0.0 ! ! A12 A(4,3,13) 120.827 -DE/DX = 0.0 ! ! A13 A(8,3,11) 103.4341 -DE/DX = 0.0 ! ! A14 A(8,3,13) 85.9106 -DE/DX = 0.0 ! ! A15 A(11,3,13) 114.6566 -DE/DX = 0.0 ! ! A16 A(1,4,3) 121.4731 -DE/DX = 0.0 ! ! A17 A(1,4,15) 118.2729 -DE/DX = 0.0 ! ! A18 A(3,4,15) 118.9119 -DE/DX = 0.0 ! ! A19 A(2,5,6) 91.0186 -DE/DX = 0.0 ! ! A20 A(2,5,7) 91.744 -DE/DX = 0.0 ! ! A21 A(2,5,8) 109.1455 -DE/DX = 0.0 ! ! A22 A(6,5,7) 115.1738 -DE/DX = 0.0 ! ! A23 A(6,5,8) 119.7527 -DE/DX = 0.0 ! ! A24 A(7,5,8) 119.9761 -DE/DX = 0.0 ! ! A25 A(3,8,5) 109.1361 -DE/DX = 0.0 ! ! A26 A(3,8,9) 91.0149 -DE/DX = 0.0 ! ! A27 A(3,8,10) 91.7426 -DE/DX = 0.0 ! ! A28 A(5,8,9) 119.754 -DE/DX = 0.0 ! ! A29 A(5,8,10) 119.9775 -DE/DX = 0.0 ! ! A30 A(9,8,10) 115.1778 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -58.8095 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -171.8863 -DE/DX = 0.0 ! ! D3 D(4,1,2,14) 33.3463 -DE/DX = 0.0 ! ! D4 D(16,1,2,5) 107.7276 -DE/DX = 0.0 ! ! D5 D(16,1,2,12) -5.3491 -DE/DX = 0.0 ! ! D6 D(16,1,2,14) -160.1165 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0071 -DE/DX = 0.0 ! ! D8 D(2,1,4,15) 166.6187 -DE/DX = 0.0 ! ! D9 D(16,1,4,3) -166.6278 -DE/DX = 0.0 ! ! D10 D(16,1,4,15) -0.002 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) 172.6712 -DE/DX = 0.0 ! ! D12 D(1,2,5,7) -72.1041 -DE/DX = 0.0 ! ! D13 D(1,2,5,8) 50.5596 -DE/DX = 0.0 ! ! D14 D(12,2,5,6) -62.3588 -DE/DX = 0.0 ! ! D15 D(12,2,5,7) 52.866 -DE/DX = 0.0 ! ! D16 D(12,2,5,8) 175.5297 -DE/DX = 0.0 ! ! D17 D(14,2,5,6) 52.0281 -DE/DX = 0.0 ! ! D18 D(14,2,5,7) 167.2528 -DE/DX = 0.0 ! ! D19 D(14,2,5,8) -70.0834 -DE/DX = 0.0 ! ! D20 D(8,3,4,1) 58.8106 -DE/DX = 0.0 ! ! D21 D(8,3,4,15) -107.7321 -DE/DX = 0.0 ! ! D22 D(11,3,4,1) 171.8769 -DE/DX = 0.0 ! ! D23 D(11,3,4,15) 5.3342 -DE/DX = 0.0 ! ! D24 D(13,3,4,1) -33.3366 -DE/DX = 0.0 ! ! D25 D(13,3,4,15) 160.1207 -DE/DX = 0.0 ! ! D26 D(4,3,8,5) -50.5655 -DE/DX = 0.0 ! ! D27 D(4,3,8,9) -172.6746 -DE/DX = 0.0 ! ! D28 D(4,3,8,10) 72.0968 -DE/DX = 0.0 ! ! D29 D(11,3,8,5) -175.5272 -DE/DX = 0.0 ! ! D30 D(11,3,8,9) 62.3637 -DE/DX = 0.0 ! ! D31 D(11,3,8,10) -52.865 -DE/DX = 0.0 ! ! D32 D(13,3,8,5) 70.0836 -DE/DX = 0.0 ! ! D33 D(13,3,8,9) -52.0255 -DE/DX = 0.0 ! ! D34 D(13,3,8,10) -167.2542 -DE/DX = 0.0 ! ! D35 D(2,5,8,3) 0.0042 -DE/DX = 0.0 ! ! D36 D(2,5,8,9) 102.7101 -DE/DX = 0.0 ! ! D37 D(2,5,8,10) -103.7236 -DE/DX = 0.0 ! ! D38 D(6,5,8,3) -102.712 -DE/DX = 0.0 ! ! D39 D(6,5,8,9) -0.0061 -DE/DX = 0.0 ! ! D40 D(6,5,8,10) 153.5602 -DE/DX = 0.0 ! ! D41 D(7,5,8,3) 103.7394 -DE/DX = 0.0 ! ! D42 D(7,5,8,9) -153.5547 -DE/DX = 0.0 ! ! D43 D(7,5,8,10) 0.0116 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.297825 0.689197 0.289055 2 6 0 -0.435344 1.409993 -0.494274 3 6 0 -0.418551 -1.414829 -0.495781 4 6 0 -1.289465 -0.705147 0.288344 5 6 0 1.525469 0.697033 0.232421 6 1 0 2.031305 1.233314 -0.548277 7 1 0 1.414804 1.230987 1.153957 8 6 0 1.533855 -0.678834 0.231844 9 1 0 2.046096 -1.208273 -0.549344 10 1 0 1.429528 -1.214895 1.152895 11 1 0 -0.341375 -2.480382 -0.383026 12 1 0 -0.370982 2.476304 -0.380613 13 1 0 -0.115131 -1.043805 -1.453322 14 1 0 -0.127597 1.043519 -1.452186 15 1 0 -1.822402 -1.217701 1.067947 16 1 0 -1.836891 1.194525 1.069158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370046 0.000000 3 C 2.411641 2.824872 0.000000 4 C 1.394369 2.411603 1.370033 0.000000 5 C 2.823872 2.209341 2.961327 3.145328 0.000000 6 H 3.475672 2.473558 3.607938 3.935109 1.073758 7 H 2.898267 2.484303 3.617067 3.436710 1.070785 8 C 3.145344 2.961113 2.209755 2.824008 1.375893 9 H 3.935113 3.607755 2.473868 3.475748 2.124242 10 H 3.436603 3.616760 2.484654 2.898313 2.124134 11 H 3.378272 3.893100 1.074278 2.121573 3.736288 12 H 2.121614 1.074281 3.893127 3.378275 2.671729 13 H 2.727259 2.653948 1.070798 2.127710 2.926400 14 H 2.127651 1.070797 2.653835 2.727125 2.385493 15 H 2.125586 3.356969 2.110664 1.074484 3.946207 16 H 1.074481 2.110706 3.357000 2.125582 3.500441 6 7 8 9 10 6 H 0.000000 7 H 1.810436 0.000000 8 C 2.124230 2.124119 0.000000 9 H 2.441633 3.041341 1.073756 0.000000 10 H 3.041357 2.445927 1.070785 1.810474 0.000000 11 H 4.410041 4.384147 2.672102 2.710339 2.663946 12 H 2.710003 2.663597 3.736094 4.409857 4.383883 13 H 3.257541 3.783291 2.385822 2.348431 3.034405 14 H 2.348176 3.034160 2.926239 3.257396 3.783057 15 H 4.844659 4.059924 3.500559 4.192970 3.253041 16 H 4.192915 3.253005 3.946200 4.844644 4.059780 11 12 13 14 15 11 H 0.000000 12 H 4.956774 0.000000 13 H 1.805678 3.688812 0.000000 14 H 3.688723 1.805651 2.087362 0.000000 15 H 2.427576 4.224999 3.049887 3.786364 0.000000 16 H 4.224968 2.427690 3.786488 3.049863 2.412271 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.293382 -0.697633 -0.290693 2 6 0 -0.427373 -1.412521 0.494158 3 6 0 -0.428550 1.412352 0.494191 4 6 0 -1.293892 0.696735 -0.290709 5 6 0 1.529827 -0.687480 -0.230321 6 1 0 2.038029 -1.220126 0.551329 7 1 0 1.423783 -1.222608 -1.151719 8 6 0 1.529461 0.688412 -0.230461 9 1 0 2.037288 1.221507 0.551123 10 1 0 1.422948 1.223319 -1.151933 11 1 0 -0.358003 2.478315 0.380974 12 1 0 -0.356079 -2.478459 0.381147 13 1 0 -0.124046 1.043765 1.452329 14 1 0 -0.123233 -1.043597 1.452282 15 1 0 -1.829044 1.205483 -1.071287 16 1 0 -1.828188 -1.206788 -1.071240 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4453606 3.6244097 2.3548390 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -11.17188 -11.17141 -11.16235 -11.16212 -11.15594 Alpha occ. eigenvalues -- -11.15554 -1.09754 -1.01489 -0.97891 -0.84878 Alpha occ. eigenvalues -- -0.79316 -0.71238 -0.67581 -0.63969 -0.59519 Alpha occ. eigenvalues -- -0.56718 -0.56497 -0.51450 -0.50039 -0.48111 Alpha occ. eigenvalues -- -0.47760 -0.30292 -0.30087 Alpha virt. eigenvalues -- 0.14239 0.17298 0.26625 0.28091 0.31647 Alpha virt. eigenvalues -- 0.32853 0.33398 0.33552 0.35653 0.39609 Alpha virt. eigenvalues -- 0.39622 0.43801 0.44669 0.49571 0.53394 Alpha virt. eigenvalues -- 0.60228 0.66368 0.83948 0.88188 0.92836 Alpha virt. eigenvalues -- 0.97467 1.00371 1.00715 1.02728 1.06612 Alpha virt. eigenvalues -- 1.08577 1.08634 1.10666 1.12708 1.18704 Alpha virt. eigenvalues -- 1.20792 1.30188 1.31995 1.32447 1.33317 Alpha virt. eigenvalues -- 1.37297 1.38084 1.39953 1.42614 1.44079 Alpha virt. eigenvalues -- 1.47232 1.52611 1.57272 1.63132 1.67555 Alpha virt. eigenvalues -- 1.78621 1.88048 1.92905 2.21309 2.29899 Alpha virt. eigenvalues -- 2.77294 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.237787 0.464846 -0.101943 0.426727 -0.028729 0.000492 2 C 0.464846 5.308103 -0.029696 -0.101957 0.057122 -0.010774 3 C -0.101943 -0.029696 5.307983 0.464859 -0.016144 0.001089 4 C 0.426727 -0.101957 0.464859 5.237757 -0.023501 0.000116 5 C -0.028729 0.057122 -0.016144 -0.023501 5.343671 0.392405 6 H 0.000492 -0.010774 0.001089 0.000116 0.392405 0.478569 7 H -0.003443 -0.010080 0.000842 0.000718 0.396632 -0.024565 8 C -0.023510 -0.016163 0.057154 -0.028700 0.439474 -0.049500 9 H 0.000116 0.001089 -0.010760 0.000490 -0.049504 -0.002413 10 H 0.000718 0.000842 -0.010064 -0.003439 -0.046148 0.002163 11 H 0.003348 0.000195 0.391039 -0.046109 0.000407 -0.000009 12 H -0.046099 0.391033 0.000195 0.003348 -0.005138 -0.000034 13 H 0.000363 -0.000049 0.400311 -0.053640 -0.004673 0.000160 14 H -0.053648 0.400317 -0.000048 0.000362 -0.018160 -0.001611 15 H -0.038923 0.002421 -0.038996 0.406087 -0.000029 0.000001 16 H 0.406087 -0.038992 0.002421 -0.038924 0.000679 -0.000007 7 8 9 10 11 12 1 C -0.003443 -0.023510 0.000116 0.000718 0.003348 -0.046099 2 C -0.010080 -0.016163 0.001089 0.000842 0.000195 0.391033 3 C 0.000842 0.057154 -0.010760 -0.010064 0.391039 0.000195 4 C 0.000718 -0.028700 0.000490 -0.003439 -0.046109 0.003348 5 C 0.396632 0.439474 -0.049504 -0.046148 0.000407 -0.005138 6 H -0.024565 -0.049500 -0.002413 0.002163 -0.000009 -0.000034 7 H 0.461708 -0.046145 0.002163 -0.002516 -0.000011 -0.000223 8 C -0.046145 5.343536 0.392408 0.396631 -0.005130 0.000408 9 H 0.002163 0.392408 0.478558 -0.024561 -0.000034 -0.000009 10 H -0.002516 0.396631 -0.024561 0.461701 -0.000223 -0.000011 11 H -0.000011 -0.005130 -0.000034 -0.000223 0.470302 -0.000001 12 H -0.000223 0.000408 -0.000009 -0.000011 -0.000001 0.470302 13 H 0.000012 -0.018133 -0.001609 0.000590 -0.024165 -0.000035 14 H 0.000591 -0.004677 0.000160 0.000012 -0.000035 -0.024168 15 H 0.000006 0.000679 -0.000007 0.000068 -0.002545 -0.000044 16 H 0.000068 -0.000030 0.000001 0.000006 -0.000044 -0.002545 13 14 15 16 1 C 0.000363 -0.053648 -0.038923 0.406087 2 C -0.000049 0.400317 0.002421 -0.038992 3 C 0.400311 -0.000048 -0.038996 0.002421 4 C -0.053640 0.000362 0.406087 -0.038924 5 C -0.004673 -0.018160 -0.000029 0.000679 6 H 0.000160 -0.001611 0.000001 -0.000007 7 H 0.000012 0.000591 0.000006 0.000068 8 C -0.018133 -0.004677 0.000679 -0.000030 9 H -0.001609 0.000160 -0.000007 0.000001 10 H 0.000590 0.000012 0.000068 0.000006 11 H -0.024165 -0.000035 -0.002545 -0.000044 12 H -0.000035 -0.024168 -0.000044 -0.002545 13 H 0.464846 0.004264 0.001903 0.000042 14 H 0.004264 0.464866 0.000042 0.001903 15 H 0.001903 0.000042 0.451189 -0.001635 16 H 0.000042 0.001903 -0.001635 0.451189 Mulliken charges: 1 1 C -0.244188 2 C -0.418257 3 C -0.418242 4 C -0.244196 5 C -0.438362 6 H 0.213918 7 H 0.224243 8 C -0.438301 9 H 0.213910 10 H 0.224230 11 H 0.213016 12 H 0.213020 13 H 0.229813 14 H 0.229831 15 H 0.219784 16 H 0.219780 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024408 2 C 0.024593 3 C 0.024588 4 C -0.024411 5 C -0.000200 8 C -0.000162 Electronic spatial extent (au): = 597.1985 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5722 Y= 0.0001 Z= 0.0644 Tot= 0.5758 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4431 YY= -35.8791 ZZ= -37.4470 XY= -0.0024 XZ= 3.1326 YZ= 0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8534 YY= 2.7106 ZZ= 1.1427 XY= -0.0024 XZ= 3.1326 YZ= 0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5988 YYY= 0.0014 ZZZ= 0.4210 XYY= 1.5833 XXY= -0.0005 XXZ= -2.4859 XZZ= 1.1391 YZZ= 0.0007 YYZ= -1.1548 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.1306 YYYY= -301.8422 ZZZZ= -99.5703 XXXY= -0.0108 XXXZ= 20.6202 YYYX= -0.0109 YYYZ= 0.0045 ZZZX= 4.3727 ZZZY= 0.0016 XXYY= -119.1832 XXZZ= -80.1997 YYZZ= -69.6675 XXYZ= 0.0028 YYXZ= 5.4943 ZZXY= -0.0004 N-N= 2.275593270977D+02 E-N=-9.934191312978D+02 KE= 2.311843173621D+02 1|1| IMPERIAL COLLEGE-CHWS-264|FTS|RHF|3-21G|C6H10|LT611|29-Nov-2013|0 ||# opt=(ts,modredundant) hf/3-21g geom=connectivity||Title Card Requi red||0,1|C,-1.2978250088,0.6891966943,0.2890553313|C,-0.4353444284,1.4 099932394,-0.4942741449|C,-0.4185513436,-1.4148289261,-0.4957810882|C, -1.2894653901,-0.7051467447,0.2883435539|C,1.5254686436,0.697033451,0. 232421136|H,2.0313050382,1.2333144664,-0.5482768636|H,1.4148044664,1.2 30987287,1.1539567492|C,1.5338550547,-0.6788335253,0.2318436739|H,2.04 60960301,-1.2082733919,-0.5493441451|H,1.4295280442,-1.2148949711,1.15 289492|H,-0.3413746679,-2.4803819228,-0.3830260992|H,-0.3709819473,2.4 763035103,-0.380612958|H,-0.1151313266,-1.0438054974,-1.4533224241|H,- 0.1275967882,1.0435187914,-1.4521859187|H,-1.8224021923,-1.2177014888, 1.067946859|H,-1.836890864,1.1945253384,1.0691579684||Version=EM64W-G0 9RevD.01|State=1-A|HF=-231.6032085|RMSD=9.026e-009|RMSF=2.440e-005|Dip ole=0.2251362,0.0013923,-0.0250408|Quadrupole=-2.8585386,2.015134,0.84 34045,-0.0280053,-2.3338542,-0.0134893|PG=C01 [X(C6H10)]||@ ABOVE ALL I AM AN OPTIMIST FOR NUMBER THEORY, AND I HOLD THE HOPE THAT WE MAY NOT BE FAR FROM A TIME WHEN IRREFUTABLE ARITHMETIC WILL CELEBRATE ITS TRIUMPHS IN PHYSICS AND CHEMISTRY. -- HERMANN MINKOWSKI, 1905 Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 29 15:40:04 2013.