Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9028. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Dec-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Al der\Final Reaction\reactant1_opt.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq am1 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 C -3.30989 -0.69679 0. C -1.79479 -0.69679 0. C -1.24286 0.71429 0. C -1.79252 1.51882 1.16066 C -3.30765 1.51948 1.16017 C -3.86045 0.10886 1.15888 H -0.12426 0.68029 0.06271 H -1.41949 -1.24665 -0.90191 H -3.68549 -1.75101 0.0635 H -1.41999 1.08398 2.12527 H -1.4165 2.57296 1.09867 H -3.68297 2.06891 2.06229 H -3.6795 2.06608 0.25385 H -3.59444 -0.39686 2.12419 H -4.97899 0.14392 1.09394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5151 estimate D2E/DX2 ! ! R2 R(1,6) 1.515 estimate D2E/DX2 ! ! R3 R(1,9) 1.1209 estimate D2E/DX2 ! ! R4 R(2,3) 1.5152 estimate D2E/DX2 ! ! R5 R(2,8) 1.121 estimate D2E/DX2 ! ! R6 R(3,4) 1.5154 estimate D2E/DX2 ! ! R7 R(3,7) 1.1209 estimate D2E/DX2 ! ! R8 R(4,5) 1.5151 estimate D2E/DX2 ! ! R9 R(4,10) 1.1218 estimate D2E/DX2 ! ! R10 R(4,11) 1.1209 estimate D2E/DX2 ! ! R11 R(5,6) 1.5151 estimate D2E/DX2 ! ! R12 R(5,12) 1.121 estimate D2E/DX2 ! ! R13 R(5,13) 1.1218 estimate D2E/DX2 ! ! R14 R(6,14) 1.1218 estimate D2E/DX2 ! ! R15 R(6,15) 1.121 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.3094 estimate D2E/DX2 ! ! A2 A(2,1,9) 109.5772 estimate D2E/DX2 ! ! A3 A(6,1,9) 109.5749 estimate D2E/DX2 ! ! A4 A(1,2,3) 111.3625 estimate D2E/DX2 ! ! A5 A(1,2,8) 109.5595 estimate D2E/DX2 ! ! A6 A(3,2,8) 109.5638 estimate D2E/DX2 ! ! A7 A(2,3,4) 111.2413 estimate D2E/DX2 ! ! A8 A(2,3,7) 109.59 estimate D2E/DX2 ! ! A9 A(4,3,7) 109.586 estimate D2E/DX2 ! ! A10 A(3,4,5) 111.2657 estimate D2E/DX2 ! ! A11 A(3,4,10) 109.4111 estimate D2E/DX2 ! ! A12 A(3,4,11) 109.5868 estimate D2E/DX2 ! ! A13 A(5,4,10) 109.4233 estimate D2E/DX2 ! ! A14 A(5,4,11) 109.5746 estimate D2E/DX2 ! ! A15 A(10,4,11) 107.5 estimate D2E/DX2 ! ! A16 A(4,5,6) 111.3744 estimate D2E/DX2 ! ! A17 A(4,5,12) 109.5589 estimate D2E/DX2 ! ! A18 A(4,5,13) 109.3871 estimate D2E/DX2 ! ! A19 A(6,5,12) 109.5649 estimate D2E/DX2 ! ! A20 A(6,5,13) 109.3914 estimate D2E/DX2 ! ! A21 A(12,5,13) 107.4801 estimate D2E/DX2 ! ! A22 A(1,6,5) 111.2962 estimate D2E/DX2 ! ! A23 A(1,6,14) 109.4108 estimate D2E/DX2 ! ! A24 A(1,6,15) 109.5686 estimate D2E/DX2 ! ! A25 A(5,6,14) 109.42 estimate D2E/DX2 ! ! A26 A(5,6,15) 109.5728 estimate D2E/DX2 ! ! A27 A(14,6,15) 107.4917 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -55.1928 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -176.5618 estimate D2E/DX2 ! ! D3 D(9,1,2,3) -176.5529 estimate D2E/DX2 ! ! D4 D(9,1,2,8) 62.0781 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 55.0823 estimate D2E/DX2 ! ! D6 D(2,1,6,14) -65.9633 estimate D2E/DX2 ! ! D7 D(2,1,6,15) 176.4253 estimate D2E/DX2 ! ! D8 D(9,1,6,5) 176.4437 estimate D2E/DX2 ! ! D9 D(9,1,6,14) 55.3981 estimate D2E/DX2 ! ! D10 D(9,1,6,15) -62.2133 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 55.2571 estimate D2E/DX2 ! ! D12 D(1,2,3,7) 176.5953 estimate D2E/DX2 ! ! D13 D(8,2,3,4) 176.6237 estimate D2E/DX2 ! ! D14 D(8,2,3,7) -62.0382 estimate D2E/DX2 ! ! D15 D(2,3,4,5) -55.2366 estimate D2E/DX2 ! ! D16 D(2,3,4,10) 65.7936 estimate D2E/DX2 ! ! D17 D(2,3,4,11) -176.5742 estimate D2E/DX2 ! ! D18 D(7,3,4,5) -176.5771 estimate D2E/DX2 ! ! D19 D(7,3,4,10) -55.5468 estimate D2E/DX2 ! ! D20 D(7,3,4,11) 62.0853 estimate D2E/DX2 ! ! D21 D(3,4,5,6) 55.2381 estimate D2E/DX2 ! ! D22 D(3,4,5,12) 176.6158 estimate D2E/DX2 ! ! D23 D(3,4,5,13) -65.8064 estimate D2E/DX2 ! ! D24 D(10,4,5,6) -65.785 estimate D2E/DX2 ! ! D25 D(10,4,5,12) 55.5927 estimate D2E/DX2 ! ! D26 D(10,4,5,13) 173.1705 estimate D2E/DX2 ! ! D27 D(11,4,5,6) 176.5828 estimate D2E/DX2 ! ! D28 D(11,4,5,12) -62.0395 estimate D2E/DX2 ! ! D29 D(11,4,5,13) 55.5383 estimate D2E/DX2 ! ! D30 D(4,5,6,1) -55.1527 estimate D2E/DX2 ! ! D31 D(4,5,6,14) 65.8876 estimate D2E/DX2 ! ! D32 D(4,5,6,15) -176.4932 estimate D2E/DX2 ! ! D33 D(12,5,6,1) -176.5268 estimate D2E/DX2 ! ! D34 D(12,5,6,14) -55.4866 estimate D2E/DX2 ! ! D35 D(12,5,6,15) 62.1326 estimate D2E/DX2 ! ! D36 D(13,5,6,1) 65.8893 estimate D2E/DX2 ! ! D37 D(13,5,6,14) -173.0704 estimate D2E/DX2 ! ! D38 D(13,5,6,15) -55.4512 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 90 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.309894 -0.696792 0.000000 2 6 0 -1.794788 -0.696792 0.000000 3 6 0 -1.242857 0.714286 0.000000 4 6 0 -1.792520 1.518823 1.160661 5 6 0 -3.307645 1.519484 1.160172 6 6 0 -3.860445 0.108863 1.158876 7 1 0 -0.124258 0.680295 0.062714 8 1 0 -1.419494 -1.246651 -0.901910 9 1 0 -3.685491 -1.751012 0.063502 10 1 0 -1.419985 1.083978 2.125272 11 1 0 -1.416497 2.572960 1.098666 12 1 0 -3.682965 2.068912 2.062286 13 1 0 -3.679500 2.066085 0.253849 14 1 0 -3.594441 -0.396859 2.124191 15 1 0 -4.978993 0.143924 1.093938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515106 0.000000 3 C 2.502755 1.515180 0.000000 4 C 2.925493 2.501217 1.515435 0.000000 5 C 2.501576 2.923459 2.501538 1.515125 0.000000 6 C 1.514985 2.501802 2.925970 2.502859 1.515071 7 H 3.471106 2.165865 1.120871 2.166037 3.470246 8 H 2.165502 1.120996 2.165621 3.470042 3.933039 9 H 1.120931 2.165680 3.471050 3.934326 3.470100 10 H 3.355545 2.797928 2.164446 1.121761 2.164334 11 H 3.934882 3.470079 2.166076 1.120911 2.165649 12 H 3.470061 3.932856 3.470182 2.165481 1.120958 13 H 2.799024 3.354112 2.798040 2.163908 1.121816 14 H 2.164050 2.800160 3.358091 2.800919 2.164245 15 H 2.165501 3.470254 3.934555 3.471082 2.165631 6 7 8 9 10 6 C 0.000000 7 H 3.935378 0.000000 8 H 3.470230 2.514211 0.000000 9 H 2.165546 4.312034 2.514188 0.000000 10 H 2.800110 2.469011 3.820427 4.173797 0.000000 11 H 3.471063 2.515007 4.311814 4.991656 1.808590 12 H 2.165512 4.311721 4.990262 4.311260 2.468834 13 H 2.163916 3.820562 4.173443 3.821845 3.093892 14 H 1.121760 4.177573 3.822280 2.467480 2.630806 15 H 1.120980 4.991950 4.311281 2.515100 3.822812 11 12 13 14 15 11 H 0.000000 12 H 2.513863 0.000000 13 H 2.468161 1.808443 0.000000 14 H 3.822953 2.468136 3.093785 0.000000 15 H 4.311800 2.514551 2.467617 1.808550 0.000000 Stoichiometry C6H9(2) Framework group C1[X(C6H9)] Deg. of freedom 39 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 1.227975 0.825119 -0.259501 2 6 0 -0.043912 1.510860 0.196141 3 6 0 -1.273734 0.752764 -0.260582 4 6 0 -1.231834 -0.690256 0.200375 5 6 0 0.039702 -1.376217 -0.255979 6 6 0 1.269986 -0.618148 0.199186 7 1 0 -2.193355 1.249846 0.143841 8 1 0 -0.073874 2.554924 -0.210878 9 1 0 2.116883 1.374230 0.146459 10 1 0 -1.293819 -0.725969 1.319852 11 1 0 -2.121032 -1.239920 -0.204147 12 1 0 0.069923 -2.420093 0.151395 13 1 0 0.041289 -1.451135 -1.375289 14 1 0 1.335941 -0.651828 1.318499 15 1 0 2.188950 -1.114784 -0.207574 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7414354 4.7311669 2.5975677 Standard basis: VSTO-6G (5D, 7F) There are 33 symmetry adapted cartesian basis functions of A symmetry. There are 33 symmetry adapted basis functions of A symmetry. 33 basis functions, 198 primitive gaussians, 33 cartesian basis functions 17 alpha electrons 16 beta electrons nuclear repulsion energy 137.3678996171 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 33 RedAO= F EigKep= 0.00D+00 NBF= 33 NBsUse= 33 1.00D-04 EigRej= 0.00D+00 NBFU= 33 Simple Huckel Guess. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=894256. 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(UAM1) = 0.112374473718 A.U. after 17 cycles NFock= 16 Conv=0.82D-08 -V/T= 1.0055 = 0.0000 = 0.0000 = 0.5000 = 1.2207 S= 0.7127 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.2207, after 0.7780 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -1.39469 -1.14341 -1.12274 -0.84300 -0.83835 Alpha occ. eigenvalues -- -0.67202 -0.60979 -0.55629 -0.52212 -0.50382 Alpha occ. eigenvalues -- -0.48658 -0.48176 -0.45627 -0.41017 -0.40857 Alpha occ. eigenvalues -- -0.39259 -0.35484 Alpha virt. eigenvalues -- 0.03131 0.13570 0.13685 0.13758 0.15443 Alpha virt. eigenvalues -- 0.15533 0.15984 0.16068 0.16629 0.17096 Alpha virt. eigenvalues -- 0.17591 0.17657 0.18812 0.19072 0.19269 Alpha virt. eigenvalues -- 0.19314 Beta occ. eigenvalues -- -1.38647 -1.12538 -1.12391 -0.84329 -0.81677 Beta occ. eigenvalues -- -0.65859 -0.60589 -0.55365 -0.50660 -0.49898 Beta occ. eigenvalues -- -0.48389 -0.47924 -0.44170 -0.40613 -0.40610 Beta occ. eigenvalues -- -0.39655 Beta virt. eigenvalues -- 0.01692 0.04677 0.13996 0.14127 0.14253 Beta virt. eigenvalues -- 0.15848 0.16083 0.16396 0.16524 0.16981 Beta virt. eigenvalues -- 0.17600 0.17829 0.17956 0.18940 0.19635 Beta virt. eigenvalues -- 0.19733 0.19789 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.113742 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.137363 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.113699 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.158639 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.150876 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158594 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.899817 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.890674 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.899857 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.906584 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.914443 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.924011 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 1 C 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 13 H 0.910715 0.000000 0.000000 14 H 0.000000 0.906592 0.000000 15 H 0.000000 0.000000 0.914395 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.913565 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 -0.792963 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.913746 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 -0.058925 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.016691 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.058925 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H -0.027073 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.024165 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 -0.027147 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.043414 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.008288 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.004563 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 1 C 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 13 H -0.002117 0.000000 0.000000 14 H 0.000000 0.043491 0.000000 15 H 0.000000 0.000000 0.008353 Mulliken charges and spin densities: 1 2 1 C -0.113742 0.913565 2 C -0.137363 -0.792963 3 C -0.113699 0.913746 4 C -0.158639 -0.058925 5 C -0.150876 0.016691 6 C -0.158594 -0.058925 7 H 0.100183 -0.027073 8 H 0.109326 0.024165 9 H 0.100143 -0.027147 10 H 0.093416 0.043414 11 H 0.085557 0.008288 12 H 0.075989 -0.004563 13 H 0.089285 -0.002117 14 H 0.093408 0.043491 15 H 0.085605 0.008353 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.013599 0.886418 2 C -0.028036 -0.768798 3 C -0.013517 0.886673 4 C 0.020334 -0.007223 5 C 0.014398 0.010012 6 C 0.020420 -0.007082 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0124 Y= -0.4105 Z= 0.8277 Tot= 0.9240 N-N= 1.373678996171D+02 E-N=-2.319881149259D+02 KE=-2.059277251935D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.080752189 -0.032411114 0.086669931 2 6 -0.068308562 0.100060987 -0.092239734 3 6 0.000682299 -0.086967310 0.086888106 4 6 -0.002831791 0.004585090 -0.029730579 5 6 -0.000342568 0.000575708 0.000493190 6 6 -0.003282757 0.004368481 -0.029557872 7 1 -0.009152463 0.011528837 -0.021641441 8 1 0.007157165 -0.010487718 0.022765444 9 1 -0.007386969 0.012696980 -0.021667534 10 1 0.002190786 -0.001799640 -0.001259092 11 1 -0.000107678 0.000326944 0.000056101 12 1 -0.000058194 0.000071216 0.000194559 13 1 0.000054468 -0.000081938 0.000185463 14 1 0.000888835 -0.002699782 -0.001230568 15 1 -0.000254760 0.000233259 0.000074026 ------------------------------------------------------------------- Cartesian Forces: Max 0.100060987 RMS 0.035674244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068824744 RMS 0.014138631 Search for a local minimum. Step number 1 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00789 0.00844 0.01144 0.02076 0.02175 Eigenvalues --- 0.03284 0.03815 0.04004 0.04710 0.05211 Eigenvalues --- 0.05815 0.06204 0.07275 0.08199 0.08662 Eigenvalues --- 0.08741 0.09170 0.09185 0.11856 0.12086 Eigenvalues --- 0.12412 0.16527 0.16593 0.22621 0.29443 Eigenvalues --- 0.29532 0.29538 0.30833 0.30841 0.30842 Eigenvalues --- 0.31380 0.31386 0.31386 0.31463 0.31465 Eigenvalues --- 0.31467 0.31470 0.31472 0.31476 RFO step: Lambda=-7.17177544D-02 EMin= 7.89192846D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.786 Iteration 1 RMS(Cart)= 0.03572517 RMS(Int)= 0.00474464 Iteration 2 RMS(Cart)= 0.00510942 RMS(Int)= 0.00275380 Iteration 3 RMS(Cart)= 0.00002266 RMS(Int)= 0.00275374 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00275374 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86314 -0.06882 0.00000 -0.14381 -0.14315 2.71999 R2 2.86291 -0.02096 0.00000 -0.04335 -0.04334 2.81956 R3 2.11825 -0.01069 0.00000 -0.02176 -0.02176 2.09649 R4 2.86327 -0.06882 0.00000 -0.14381 -0.14315 2.72013 R5 2.11838 -0.01078 0.00000 -0.02193 -0.02193 2.09645 R6 2.86376 -0.02123 0.00000 -0.04394 -0.04392 2.81983 R7 2.11814 -0.01069 0.00000 -0.02176 -0.02176 2.09638 R8 2.86317 -0.00155 0.00000 -0.00173 -0.00238 2.86079 R9 2.11982 0.00034 0.00000 0.00070 0.00070 2.12052 R10 2.11821 0.00027 0.00000 0.00055 0.00055 2.11876 R11 2.86307 -0.00150 0.00000 -0.00165 -0.00229 2.86078 R12 2.11830 0.00021 0.00000 0.00043 0.00043 2.11873 R13 2.11992 -0.00021 0.00000 -0.00042 -0.00042 2.11950 R14 2.11982 0.00037 0.00000 0.00075 0.00075 2.12057 R15 2.11834 0.00026 0.00000 0.00052 0.00052 2.11887 A1 1.94271 0.01793 0.00000 0.07589 0.06911 2.01182 A2 1.91248 0.00356 0.00000 0.05340 0.04521 1.95769 A3 1.91244 0.00706 0.00000 0.06400 0.05716 1.96960 A4 1.94364 0.01820 0.00000 0.07648 0.07044 2.01408 A5 1.91217 0.00691 0.00000 0.06763 0.05848 1.97065 A6 1.91225 0.00693 0.00000 0.06767 0.05851 1.97076 A7 1.94153 0.01802 0.00000 0.07624 0.06945 2.01098 A8 1.91271 0.00357 0.00000 0.05348 0.04527 1.95797 A9 1.91264 0.00702 0.00000 0.06393 0.05706 1.96970 A10 1.94195 -0.00661 0.00000 -0.00479 -0.00675 1.93520 A11 1.90958 -0.00112 0.00000 -0.01302 -0.01269 1.89690 A12 1.91265 0.00330 0.00000 0.00630 0.00719 1.91984 A13 1.90980 0.00270 0.00000 0.00520 0.00586 1.91566 A14 1.91244 0.00266 0.00000 0.00527 0.00560 1.91804 A15 1.87623 -0.00074 0.00000 0.00122 0.00095 1.87718 A16 1.94385 -0.01174 0.00000 -0.01639 -0.01801 1.92584 A17 1.91216 0.00406 0.00000 0.00593 0.00669 1.91885 A18 1.90917 0.00290 0.00000 0.00269 0.00289 1.91205 A19 1.91227 0.00407 0.00000 0.00593 0.00669 1.91895 A20 1.90924 0.00288 0.00000 0.00264 0.00283 1.91207 A21 1.87588 -0.00182 0.00000 -0.00023 -0.00051 1.87537 A22 1.94248 -0.00666 0.00000 -0.00493 -0.00689 1.93559 A23 1.90958 -0.00108 0.00000 -0.01289 -0.01257 1.89701 A24 1.91233 0.00332 0.00000 0.00635 0.00724 1.91957 A25 1.90974 0.00272 0.00000 0.00525 0.00591 1.91565 A26 1.91241 0.00265 0.00000 0.00520 0.00553 1.91794 A27 1.87608 -0.00075 0.00000 0.00121 0.00095 1.87703 D1 -0.96330 0.02506 0.00000 0.17896 0.18225 -0.78104 D2 -3.08159 -0.00022 0.00000 -0.00183 -0.00261 -3.08420 D3 -3.08143 0.00207 0.00000 0.01288 0.01408 -3.06735 D4 1.08347 -0.02322 0.00000 -0.16791 -0.17078 0.91269 D5 0.96137 -0.01265 0.00000 -0.09223 -0.09321 0.86816 D6 -1.15128 -0.01103 0.00000 -0.08702 -0.08795 -1.23923 D7 3.07920 -0.01143 0.00000 -0.08465 -0.08592 2.99329 D8 3.07952 0.00831 0.00000 0.06765 0.06922 -3.13444 D9 0.96688 0.00993 0.00000 0.07286 0.07448 1.04136 D10 -1.08583 0.00953 0.00000 0.07524 0.07652 -1.00931 D11 0.96442 -0.02504 0.00000 -0.17888 -0.18220 0.78222 D12 3.08217 -0.00205 0.00000 -0.01283 -0.01403 3.06814 D13 3.08266 0.00024 0.00000 0.00190 0.00266 3.08533 D14 -1.08277 0.02322 0.00000 0.16795 0.17083 -0.91194 D15 -0.96406 0.01268 0.00000 0.09240 0.09338 -0.87068 D16 1.14832 0.01105 0.00000 0.08715 0.08809 1.23640 D17 -3.08180 0.01143 0.00000 0.08467 0.08595 -2.99585 D18 -3.08185 -0.00829 0.00000 -0.06754 -0.06912 3.13222 D19 -0.96948 -0.00992 0.00000 -0.07279 -0.07441 -1.04388 D20 1.08359 -0.00954 0.00000 -0.07526 -0.07655 1.00704 D21 0.96409 -0.00306 0.00000 -0.01222 -0.01288 0.95120 D22 3.08253 -0.00288 0.00000 -0.01149 -0.01181 3.07072 D23 -1.14854 -0.00102 0.00000 -0.00673 -0.00679 -1.15533 D24 -1.14816 0.00081 0.00000 0.00371 0.00343 -1.14473 D25 0.97028 0.00098 0.00000 0.00444 0.00450 0.97478 D26 3.02240 0.00285 0.00000 0.00919 0.00953 3.03192 D27 3.08195 -0.00143 0.00000 -0.00389 -0.00452 3.07743 D28 -1.08279 -0.00126 0.00000 -0.00316 -0.00345 -1.08624 D29 0.96933 0.00061 0.00000 0.00160 0.00158 0.97090 D30 -0.96260 0.00302 0.00000 0.01205 0.01272 -0.94988 D31 1.14995 -0.00082 0.00000 -0.00378 -0.00351 1.14645 D32 -3.08039 0.00142 0.00000 0.00380 0.00442 -3.07597 D33 -3.08097 0.00285 0.00000 0.01132 0.01165 -3.06933 D34 -0.96842 -0.00099 0.00000 -0.00451 -0.00458 -0.97300 D35 1.08442 0.00125 0.00000 0.00306 0.00335 1.08777 D36 1.14999 0.00099 0.00000 0.00660 0.00666 1.15664 D37 -3.02065 -0.00285 0.00000 -0.00924 -0.00957 -3.03022 D38 -0.96781 -0.00061 0.00000 -0.00166 -0.00164 -0.96945 Item Value Threshold Converged? Maximum Force 0.068825 0.000450 NO RMS Force 0.014139 0.000300 NO Maximum Displacement 0.116119 0.001800 NO RMS Displacement 0.037498 0.001200 NO Predicted change in Energy=-4.516065D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.265950 -0.699665 0.061191 2 6 0 -1.832316 -0.641900 -0.053276 3 6 0 -1.256252 0.672234 0.061448 4 6 0 -1.795817 1.508119 1.173564 5 6 0 -3.309472 1.522218 1.152513 6 6 0 -3.849258 0.107998 1.171886 7 1 0 -0.147386 0.646791 0.040418 8 1 0 -1.445501 -1.208523 -0.925091 9 1 0 -3.645861 -1.741804 0.040757 10 1 0 -1.433895 1.086432 2.148432 11 1 0 -1.403322 2.555165 1.091509 12 1 0 -3.698901 2.092419 2.035842 13 1 0 -3.667142 2.047913 0.228562 14 1 0 -3.591534 -0.383085 2.147415 15 1 0 -4.967168 0.125187 1.087046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439356 0.000000 3 C 2.433309 1.439430 0.000000 4 C 2.876278 2.475691 1.492192 0.000000 5 C 2.475811 2.884323 2.475602 1.513867 0.000000 6 C 1.492049 2.476171 2.876650 2.485349 1.513857 7 H 3.396884 2.123321 1.109358 2.177896 3.464378 8 H 2.132070 1.109391 2.132210 3.450683 3.904839 9 H 1.109416 2.123106 3.396798 3.907418 3.464535 10 H 3.301991 2.827258 2.135093 1.122130 2.167845 11 H 3.889068 3.422833 2.151298 1.121200 2.168895 12 H 3.447089 3.914722 3.446983 2.169483 1.121185 13 H 2.781753 3.268197 2.780793 2.164778 1.121591 14 H 2.135078 2.829288 3.304315 2.783817 2.167849 15 H 2.151024 3.422872 3.888703 3.460846 2.168857 6 7 8 9 10 6 C 0.000000 7 H 3.908245 0.000000 8 H 3.450882 2.461605 0.000000 9 H 2.177749 4.236121 2.461470 0.000000 10 H 2.782976 2.508409 3.835818 4.163413 0.000000 11 H 3.460879 2.514768 4.270105 4.959536 1.809750 12 H 2.169552 4.322594 4.974048 4.322551 2.480914 13 H 2.164785 3.793050 4.107430 3.794427 3.098022 14 H 1.122158 4.166802 3.837590 2.507404 2.610534 15 H 1.121257 4.959617 4.269616 2.515200 3.812421 11 12 13 14 15 11 H 0.000000 12 H 2.524991 0.000000 13 H 2.475250 1.808107 0.000000 14 H 3.812678 2.480341 3.097977 0.000000 15 H 4.313445 2.525612 2.474658 1.809721 0.000000 Stoichiometry C6H9(2) Framework group C1[X(C6H9)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.775968 1.223102 -0.196559 2 6 0 -1.488325 0.012227 0.116605 3 6 0 -0.796089 -1.210123 -0.197449 4 6 0 0.640916 -1.247910 0.202831 5 6 0 1.368393 -0.011509 -0.280781 6 6 0 0.661845 1.237351 0.201818 7 1 0 -1.359117 -2.107097 0.132871 8 1 0 -2.536169 0.021104 -0.247667 9 1 0 -1.323941 2.128877 0.135259 10 1 0 0.700918 -1.310089 1.321630 11 1 0 1.130956 -2.166323 -0.213664 12 1 0 2.426176 -0.020330 0.090801 13 1 0 1.405651 -0.012291 -1.401753 14 1 0 0.724451 1.300339 1.320457 15 1 0 1.166442 2.146975 -0.216729 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8994376 4.8393736 2.6576473 Standard basis: VSTO-6G (5D, 7F) There are 33 symmetry adapted cartesian basis functions of A symmetry. There are 33 symmetry adapted basis functions of A symmetry. 33 basis functions, 198 primitive gaussians, 33 cartesian basis functions 17 alpha electrons 16 beta electrons nuclear repulsion energy 138.3622507576 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 33 RedAO= F EigKep= 0.00D+00 NBF= 33 NBsUse= 33 1.00D-04 EigRej= 0.00D+00 NBFU= 33 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\reactant1_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.720145 -0.001538 -0.001558 -0.693820 Ang= -87.87 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.2207 S= 0.7127 Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=894256. 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(UAM1) = 0.672238487640E-01 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 1.0032 = 0.0000 = 0.0000 = 0.5000 = 1.0755 S= 0.6513 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.0755, after 0.7646 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.042791096 -0.034197781 0.058788973 2 6 -0.042069973 0.061668648 -0.069931751 3 6 0.016220007 -0.052338696 0.058845819 4 6 -0.002355742 0.010310436 -0.017462654 5 6 -0.002065832 0.003042382 0.003174635 6 6 -0.008749188 0.005960675 -0.017399892 7 1 -0.003030164 0.012271603 -0.016204640 8 1 0.008535387 -0.012502412 0.014139695 9 1 -0.010322604 0.007293670 -0.016215583 10 1 0.001343252 -0.000662178 0.000807592 11 1 -0.000278318 0.000533228 0.000270310 12 1 0.000212700 -0.000327645 -0.000052094 13 1 0.000012984 -0.000018586 0.000168296 14 1 0.000136529 -0.001489047 0.000792779 15 1 -0.000380134 0.000455704 0.000278515 ------------------------------------------------------------------- Cartesian Forces: Max 0.069931751 RMS 0.023814805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022646129 RMS 0.007063342 Search for a local minimum. Step number 2 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.52D-02 DEPred=-4.52D-02 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.34D-01 DXNew= 5.0454D-01 1.6031D+00 Trust test= 1.00D+00 RLast= 5.34D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00782 0.00790 0.00933 0.01620 0.01695 Eigenvalues --- 0.02313 0.03595 0.03707 0.04666 0.05227 Eigenvalues --- 0.05831 0.06237 0.07584 0.08039 0.09119 Eigenvalues --- 0.09132 0.09326 0.09778 0.12391 0.12702 Eigenvalues --- 0.12968 0.17046 0.17277 0.22478 0.28196 Eigenvalues --- 0.29450 0.29650 0.30794 0.30841 0.31341 Eigenvalues --- 0.31380 0.31386 0.31428 0.31462 0.31465 Eigenvalues --- 0.31467 0.31471 0.31473 0.34863 RFO step: Lambda=-2.21007034D-02 EMin= 7.81518939D-03 Quartic linear search produced a step of 1.06183. Iteration 1 RMS(Cart)= 0.04696481 RMS(Int)= 0.03452397 Iteration 2 RMS(Cart)= 0.01985442 RMS(Int)= 0.01304855 Iteration 3 RMS(Cart)= 0.00094521 RMS(Int)= 0.01301989 Iteration 4 RMS(Cart)= 0.00000699 RMS(Int)= 0.01301989 Iteration 5 RMS(Cart)= 0.00000015 RMS(Int)= 0.01301989 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71999 -0.02262 -0.15200 0.08683 -0.06148 2.65851 R2 2.81956 -0.00372 -0.04602 0.04417 -0.00176 2.81780 R3 2.09649 -0.00302 -0.02310 0.01584 -0.00726 2.08923 R4 2.72013 -0.02265 -0.15200 0.08672 -0.06159 2.65854 R5 2.09645 -0.00175 -0.02329 0.02318 -0.00010 2.09634 R6 2.81983 -0.00380 -0.04664 0.04466 -0.00189 2.81794 R7 2.09638 -0.00300 -0.02310 0.01592 -0.00718 2.08921 R8 2.86079 0.00402 -0.00253 0.02670 0.02069 2.88148 R9 2.12052 0.00138 0.00074 0.00670 0.00744 2.12796 R10 2.11876 0.00038 0.00058 0.00131 0.00189 2.12065 R11 2.86078 0.00403 -0.00244 0.02659 0.02066 2.88143 R12 2.11873 -0.00028 0.00046 -0.00222 -0.00176 2.11697 R13 2.11950 -0.00015 -0.00045 -0.00021 -0.00066 2.11884 R14 2.12057 0.00137 0.00080 0.00655 0.00735 2.12792 R15 2.11887 0.00036 0.00056 0.00125 0.00181 2.12068 A1 2.01182 0.00769 0.07338 0.02638 0.06919 2.08101 A2 1.95769 0.00517 0.04800 0.09042 0.10481 2.06250 A3 1.96960 0.00311 0.06069 0.03331 0.05984 2.02944 A4 2.01408 0.01028 0.07480 0.05412 0.09019 2.10427 A5 1.97065 0.00446 0.06209 0.07164 0.08434 2.05499 A6 1.97076 0.00446 0.06213 0.07154 0.08426 2.05502 A7 2.01098 0.00774 0.07374 0.02650 0.06962 2.08059 A8 1.95797 0.00516 0.04807 0.09036 0.10471 2.06268 A9 1.96970 0.00310 0.06059 0.03356 0.05990 2.02960 A10 1.93520 -0.00265 -0.00717 0.01739 0.00345 1.93865 A11 1.89690 -0.00043 -0.01347 0.00609 -0.00632 1.89057 A12 1.91984 0.00182 0.00763 0.00075 0.01147 1.93131 A13 1.91566 0.00054 0.00622 -0.01238 -0.00349 1.91217 A14 1.91804 0.00125 0.00594 -0.00564 0.00118 1.91921 A15 1.87718 -0.00046 0.00101 -0.00692 -0.00680 1.87038 A16 1.92584 -0.00344 -0.01912 0.03066 0.00490 1.93074 A17 1.91885 0.00142 0.00710 -0.00730 0.00275 1.92160 A18 1.91205 0.00060 0.00307 -0.00785 -0.00382 1.90824 A19 1.91895 0.00142 0.00710 -0.00733 0.00270 1.92165 A20 1.91207 0.00058 0.00301 -0.00788 -0.00390 1.90817 A21 1.87537 -0.00049 -0.00054 -0.00132 -0.00294 1.87244 A22 1.93559 -0.00267 -0.00732 0.01737 0.00332 1.93891 A23 1.89701 -0.00042 -0.01334 0.00599 -0.00632 1.89070 A24 1.91957 0.00182 0.00769 0.00064 0.01141 1.93099 A25 1.91565 0.00055 0.00627 -0.01227 -0.00335 1.91230 A26 1.91794 0.00124 0.00587 -0.00561 0.00113 1.91907 A27 1.87703 -0.00046 0.00100 -0.00683 -0.00671 1.87032 D1 -0.78104 0.01990 0.19352 0.20237 0.40635 -0.37469 D2 -3.08420 -0.00152 -0.00277 -0.03096 -0.03318 -3.11738 D3 -3.06735 0.00300 0.01495 0.04019 0.05587 -3.01148 D4 0.91269 -0.01841 -0.18134 -0.19314 -0.38366 0.52902 D5 0.86816 -0.01081 -0.09897 -0.11355 -0.21236 0.65580 D6 -1.23923 -0.00957 -0.09339 -0.11302 -0.20620 -1.44543 D7 2.99329 -0.00980 -0.09123 -0.10864 -0.20086 2.79243 D8 -3.13444 0.00721 0.07350 0.07706 0.15313 -2.98131 D9 1.04136 0.00845 0.07909 0.07759 0.15929 1.20065 D10 -1.00931 0.00822 0.08125 0.08196 0.16464 -0.84467 D11 0.78222 -0.01989 -0.19346 -0.20255 -0.40653 0.37569 D12 3.06814 -0.00299 -0.01490 -0.04015 -0.05579 3.01235 D13 3.08533 0.00152 0.00283 0.03084 0.03304 3.11837 D14 -0.91194 0.01843 0.18139 0.19324 0.38379 -0.52815 D15 -0.87068 0.01084 0.09915 0.11396 0.21295 -0.65773 D16 1.23640 0.00958 0.09353 0.11336 0.20670 1.44311 D17 -2.99585 0.00980 0.09126 0.10900 0.20127 -2.79458 D18 3.13222 -0.00719 -0.07339 -0.07674 -0.15273 2.97949 D19 -1.04388 -0.00845 -0.07901 -0.07734 -0.15898 -1.20287 D20 1.00704 -0.00822 -0.08128 -0.08169 -0.16441 0.84263 D21 0.95120 -0.00200 -0.01368 -0.00414 -0.02021 0.93099 D22 3.07072 -0.00153 -0.01254 0.00189 -0.01178 3.05894 D23 -1.15533 -0.00092 -0.00721 -0.00874 -0.01601 -1.17134 D24 -1.14473 -0.00012 0.00364 -0.01476 -0.01227 -1.15700 D25 0.97478 0.00035 0.00478 -0.00872 -0.00384 0.97094 D26 3.03192 0.00095 0.01011 -0.01935 -0.00807 3.02385 D27 3.07743 -0.00063 -0.00480 0.00453 -0.00260 3.07484 D28 -1.08624 -0.00016 -0.00366 0.01056 0.00584 -1.08040 D29 0.97090 0.00045 0.00167 -0.00007 0.00160 0.97251 D30 -0.94988 0.00197 0.01351 0.00391 0.01983 -0.93004 D31 1.14645 0.00011 -0.00372 0.01446 0.01191 1.15836 D32 -3.07597 0.00062 0.00470 -0.00463 0.00240 -3.07356 D33 -3.06933 0.00151 0.01237 -0.00215 0.01137 -3.05795 D34 -0.97300 -0.00036 -0.00486 0.00841 0.00345 -0.96956 D35 1.08777 0.00015 0.00356 -0.01068 -0.00606 1.08171 D36 1.15664 0.00091 0.00707 0.00853 0.01568 1.17233 D37 -3.03022 -0.00096 -0.01016 0.01908 0.00776 -3.02246 D38 -0.96945 -0.00045 -0.00174 0.00000 -0.00175 -0.97119 Item Value Threshold Converged? Maximum Force 0.022646 0.000450 NO RMS Force 0.007063 0.000300 NO Maximum Displacement 0.220622 0.001800 NO RMS Displacement 0.053834 0.001200 NO Predicted change in Energy=-4.630733D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.235487 -0.753523 0.141152 2 6 0 -1.874510 -0.580143 -0.170024 3 6 0 -1.217113 0.623956 0.141697 4 6 0 -1.783140 1.509313 1.199720 5 6 0 -3.307093 1.518726 1.149393 6 6 0 -3.854853 0.096556 1.198121 7 1 0 -0.122481 0.674343 -0.004944 8 1 0 -1.444966 -1.209255 -0.976460 9 1 0 -3.680952 -1.754746 -0.005164 10 1 0 -1.441406 1.126273 2.201981 11 1 0 -1.389815 2.554903 1.093115 12 1 0 -3.716745 2.118544 2.002252 13 1 0 -3.644156 2.014002 0.201621 14 1 0 -3.625421 -0.361786 2.200753 15 1 0 -4.971637 0.112337 1.089002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406823 0.000000 3 C 2.443621 1.406839 0.000000 4 C 2.889689 2.500074 1.491192 0.000000 5 C 2.486925 2.863286 2.486781 1.524813 0.000000 6 C 1.491117 2.500300 2.889957 2.507564 1.524789 7 H 3.427967 2.161155 1.105560 2.214990 3.491022 8 H 2.159332 1.109337 2.159364 3.498675 3.927931 9 H 1.105574 2.161042 3.427870 3.963271 3.491188 10 H 3.316531 2.953953 2.132463 1.126068 2.177785 11 H 3.906203 3.414522 2.159532 1.122198 2.180088 12 H 3.456020 3.923713 3.455954 2.180378 1.120252 13 H 2.798190 3.162176 2.797562 2.171242 1.121241 14 H 2.132478 2.955326 3.318335 2.810174 2.177846 15 H 2.159248 3.414216 3.905841 3.482860 2.179973 6 7 8 9 10 6 C 0.000000 7 H 3.963812 0.000000 8 H 3.498785 2.498149 0.000000 9 H 2.214826 4.308502 2.498121 0.000000 10 H 2.809409 2.610425 3.944260 4.264660 0.000000 11 H 3.482945 2.519598 4.295935 5.002859 1.809207 12 H 2.180398 4.362716 5.010783 4.362726 2.490313 13 H 2.171176 3.773533 4.075990 3.774597 3.105094 14 H 1.126049 4.267230 3.945538 2.609501 2.642772 15 H 1.122214 5.002688 4.295363 2.519736 3.837880 11 12 13 14 15 11 H 0.000000 12 H 2.536048 0.000000 13 H 2.483824 1.805123 0.000000 14 H 3.838212 2.489935 3.105036 0.000000 15 H 4.335388 2.536463 2.483140 1.809166 0.000000 Stoichiometry C6H9(2) Framework group C1[X(C6H9)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.773450 1.236270 -0.094357 2 6 0 -1.487895 0.027431 -0.008171 3 6 0 -0.818568 -1.206935 -0.094981 4 6 0 0.641217 -1.265764 0.203721 5 6 0 1.358097 -0.025200 -0.317949 6 6 0 0.687712 1.241369 0.202981 7 1 0 -1.396072 -2.128991 0.101395 8 1 0 -2.568695 0.047473 -0.257369 9 1 0 -1.316484 2.178775 0.103359 10 1 0 0.771597 -1.335035 1.320068 11 1 0 1.099427 -2.188524 -0.241122 12 1 0 2.435146 -0.045116 -0.010486 13 1 0 1.331623 -0.024998 -1.438878 14 1 0 0.821733 1.307261 1.319083 15 1 0 1.179049 2.146132 -0.243512 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8538631 4.8267714 2.6269250 Standard basis: VSTO-6G (5D, 7F) There are 33 symmetry adapted cartesian basis functions of A symmetry. There are 33 symmetry adapted basis functions of A symmetry. 33 basis functions, 198 primitive gaussians, 33 cartesian basis functions 17 alpha electrons 16 beta electrons nuclear repulsion energy 138.1105592661 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 33 RedAO= F EigKep= 0.00D+00 NBF= 33 NBsUse= 33 1.00D-04 EigRej= 0.00D+00 NBFU= 33 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\reactant1_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.000098 -0.006145 0.005083 Ang= -0.91 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.0755 S= 0.6513 Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=894256. 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(UAM1) = 0.273500230872E-01 A.U. after 15 cycles NFock= 14 Conv=0.88D-08 -V/T= 1.0013 = 0.0000 = 0.0000 = 0.5000 = 0.9808 S= 0.6094 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9808, after 0.7590 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019339072 -0.014142400 0.029958940 2 6 -0.019386430 0.028436166 -0.029031674 3 6 0.006102061 -0.023159539 0.029983541 4 6 -0.004593947 -0.000586395 -0.011832894 5 6 0.002887998 -0.004210836 0.001207483 6 6 0.002204814 0.004068346 -0.011805331 7 1 -0.006302562 0.006285512 -0.007581808 8 1 0.001977645 -0.002902866 0.009965611 9 1 -0.003561457 0.008153294 -0.007598427 10 1 -0.000092547 0.000254832 -0.000886757 11 1 -0.000772225 -0.001125384 -0.000978481 12 1 0.000796067 -0.001174329 0.000290414 13 1 0.000268547 -0.000384533 0.000151652 14 1 -0.000185582 0.000179675 -0.000881178 15 1 0.001318545 0.000308458 -0.000961092 ------------------------------------------------------------------- Cartesian Forces: Max 0.029983541 RMS 0.011270513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012808222 RMS 0.003855527 Search for a local minimum. Step number 3 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -3.99D-02 DEPred=-4.63D-02 R= 8.61D-01 TightC=F SS= 1.41D+00 RLast= 1.06D+00 DXNew= 8.4853D-01 3.1662D+00 Trust test= 8.61D-01 RLast= 1.06D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00628 0.00691 0.00811 0.00861 0.00916 Eigenvalues --- 0.02695 0.03456 0.03458 0.04611 0.05223 Eigenvalues --- 0.05829 0.06208 0.07815 0.08095 0.09167 Eigenvalues --- 0.09172 0.10167 0.11971 0.13641 0.14196 Eigenvalues --- 0.15094 0.18244 0.18423 0.22192 0.25659 Eigenvalues --- 0.29321 0.29894 0.30753 0.30840 0.31303 Eigenvalues --- 0.31381 0.31386 0.31429 0.31461 0.31466 Eigenvalues --- 0.31469 0.31473 0.31494 0.33624 RFO step: Lambda=-7.76526216D-03 EMin= 6.27683823D-03 Quartic linear search produced a step of 1.25384. Iteration 1 RMS(Cart)= 0.05484653 RMS(Int)= 0.07567119 Iteration 2 RMS(Cart)= 0.02747016 RMS(Int)= 0.02776533 Iteration 3 RMS(Cart)= 0.00567804 RMS(Int)= 0.02651056 Iteration 4 RMS(Cart)= 0.00014173 RMS(Int)= 0.02650946 Iteration 5 RMS(Cart)= 0.00000448 RMS(Int)= 0.02650946 Iteration 6 RMS(Cart)= 0.00000016 RMS(Int)= 0.02650946 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65851 -0.01280 -0.07708 -0.00443 -0.07366 2.58485 R2 2.81780 -0.01022 -0.00221 -0.05467 -0.05662 2.76118 R3 2.08923 -0.00494 -0.00910 -0.02243 -0.03153 2.05770 R4 2.65854 -0.01281 -0.07722 -0.00444 -0.07382 2.58472 R5 2.09634 -0.00483 -0.00013 -0.02509 -0.02522 2.07112 R6 2.81794 -0.01027 -0.00237 -0.05480 -0.05692 2.76102 R7 2.08921 -0.00495 -0.00900 -0.02250 -0.03150 2.05771 R8 2.88148 -0.00672 0.02594 -0.05718 -0.03861 2.84287 R9 2.12796 -0.00090 0.00933 -0.01021 -0.00088 2.12708 R10 2.12065 -0.00123 0.00237 -0.00967 -0.00731 2.11334 R11 2.88143 -0.00670 0.02590 -0.05708 -0.03857 2.84287 R12 2.11697 -0.00070 -0.00221 -0.00417 -0.00638 2.11059 R13 2.11884 -0.00038 -0.00083 -0.00216 -0.00299 2.11585 R14 2.12792 -0.00090 0.00922 -0.01013 -0.00091 2.12701 R15 2.12068 -0.00121 0.00227 -0.00954 -0.00728 2.11340 A1 2.08101 0.00154 0.08675 -0.00618 0.01855 2.09956 A2 2.06250 0.00162 0.13142 0.02868 0.07893 2.14143 A3 2.02944 0.00046 0.07503 0.01722 0.01203 2.04147 A4 2.10427 0.00216 0.11308 -0.01891 0.03259 2.13686 A5 2.05499 0.00045 0.10574 0.00178 0.01583 2.07082 A6 2.05502 0.00045 0.10564 0.00177 0.01574 2.07076 A7 2.08059 0.00157 0.08729 -0.00620 0.01898 2.09957 A8 2.06268 0.00161 0.13128 0.02862 0.07868 2.14136 A9 2.02960 0.00045 0.07511 0.01712 0.01194 2.04154 A10 1.93865 -0.00071 0.00432 0.00848 0.00881 1.94746 A11 1.89057 -0.00018 -0.00793 0.01233 0.00525 1.89582 A12 1.93131 0.00027 0.01438 -0.02009 -0.00429 1.92702 A13 1.91217 0.00043 -0.00437 0.01066 0.00690 1.91907 A14 1.91921 0.00000 0.00148 -0.01947 -0.01662 1.90259 A15 1.87038 0.00024 -0.00852 0.00894 -0.00005 1.87033 A16 1.93074 -0.00097 0.00614 0.01394 0.00628 1.93702 A17 1.92160 0.00042 0.00344 -0.00542 0.00240 1.92400 A18 1.90824 -0.00006 -0.00479 -0.00742 -0.00845 1.89978 A19 1.92165 0.00042 0.00338 -0.00543 0.00230 1.92395 A20 1.90817 -0.00006 -0.00489 -0.00726 -0.00837 1.89981 A21 1.87244 0.00029 -0.00368 0.01137 0.00554 1.87798 A22 1.93891 -0.00072 0.00416 0.00843 0.00870 1.94762 A23 1.89070 -0.00018 -0.00792 0.01217 0.00505 1.89575 A24 1.93099 0.00028 0.01431 -0.01983 -0.00410 1.92689 A25 1.91230 0.00043 -0.00420 0.01043 0.00681 1.91910 A26 1.91907 0.00000 0.00142 -0.01931 -0.01652 1.90255 A27 1.87032 0.00024 -0.00841 0.00893 0.00006 1.87038 D1 -0.37469 0.00802 0.50950 -0.05445 0.46186 0.08717 D2 -3.11738 -0.00049 -0.04160 -0.01257 -0.04317 3.12263 D3 -3.01148 0.00020 0.07005 -0.14382 -0.08500 -3.09647 D4 0.52902 -0.00832 -0.48105 -0.10195 -0.59003 -0.06100 D5 0.65580 -0.00402 -0.26627 0.01816 -0.24173 0.41406 D6 -1.44543 -0.00399 -0.25855 -0.00766 -0.25891 -1.70434 D7 2.79243 -0.00433 -0.25184 -0.01445 -0.25965 2.53278 D8 -2.98131 0.00398 0.19200 0.10929 0.29348 -2.68783 D9 1.20065 0.00401 0.19972 0.08347 0.27630 1.47695 D10 -0.84467 0.00367 0.20643 0.07668 0.27555 -0.56912 D11 0.37569 -0.00803 -0.50973 0.05447 -0.46216 -0.08647 D12 3.01235 -0.00020 -0.06995 0.14339 0.08460 3.09695 D13 3.11837 0.00049 0.04143 0.01259 0.04287 -3.12195 D14 -0.52815 0.00832 0.48121 0.10152 0.58963 0.06148 D15 -0.65773 0.00402 0.26701 -0.01824 0.24238 -0.41534 D16 1.44311 0.00400 0.25917 0.00796 0.25987 1.70298 D17 -2.79458 0.00433 0.25236 0.01472 0.26049 -2.53409 D18 2.97949 -0.00398 -0.19150 -0.10894 -0.29274 2.68675 D19 -1.20287 -0.00400 -0.19934 -0.08274 -0.27525 -1.47812 D20 0.84263 -0.00367 -0.20615 -0.07598 -0.27463 0.56800 D21 0.93099 -0.00075 -0.02534 -0.01343 -0.03960 0.89140 D22 3.05894 -0.00059 -0.01477 -0.01463 -0.03083 3.02811 D23 -1.17134 -0.00003 -0.02008 -0.00842 -0.02774 -1.19908 D24 -1.15700 -0.00036 -0.01538 -0.04094 -0.05637 -1.21337 D25 0.97094 -0.00019 -0.00481 -0.04214 -0.04760 0.92334 D26 3.02385 0.00037 -0.01012 -0.03593 -0.04451 2.97934 D27 3.07484 -0.00090 -0.00326 -0.04666 -0.05058 3.02426 D28 -1.08040 -0.00073 0.00732 -0.04786 -0.04181 -1.12221 D29 0.97251 -0.00017 0.00201 -0.04165 -0.03872 0.93379 D30 -0.93004 0.00075 0.02487 0.01350 0.03926 -0.89079 D31 1.15836 0.00035 0.01493 0.04066 0.05566 1.21401 D32 -3.07356 0.00089 0.00301 0.04632 0.05000 -3.02356 D33 -3.05795 0.00059 0.01426 0.01469 0.03043 -3.02752 D34 -0.96956 0.00019 0.00432 0.04185 0.04683 -0.92272 D35 1.08171 0.00072 -0.00760 0.04752 0.04118 1.12289 D36 1.17233 0.00003 0.01967 0.00839 0.02735 1.19968 D37 -3.02246 -0.00037 0.00973 0.03555 0.04375 -2.97871 D38 -0.97119 0.00016 -0.00219 0.04121 0.03809 -0.93310 Item Value Threshold Converged? Maximum Force 0.012808 0.000450 NO RMS Force 0.003856 0.000300 NO Maximum Displacement 0.203205 0.001800 NO RMS Displacement 0.073911 0.001200 NO Predicted change in Energy=-6.065259D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.175795 -0.800399 0.248361 2 6 0 -1.927025 -0.503200 -0.224127 3 6 0 -1.195316 0.551006 0.249229 4 6 0 -1.777307 1.475726 1.219230 5 6 0 -3.279997 1.478986 1.147996 6 6 0 -3.825654 0.078787 1.217734 7 1 0 -0.185097 0.767343 -0.094776 8 1 0 -1.457463 -1.190798 -0.936809 9 1 0 -3.745226 -1.662286 -0.095986 10 1 0 -1.442266 1.172976 2.250281 11 1 0 -1.401957 2.514158 1.041925 12 1 0 -3.704529 2.100548 1.973127 13 1 0 -3.595193 1.942227 0.178615 14 1 0 -3.667774 -0.344132 2.248807 15 1 0 -4.929177 0.108558 1.038611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367844 0.000000 3 C 2.397622 1.367777 0.000000 4 C 2.842376 2.453944 1.461069 0.000000 5 C 2.452712 2.764473 2.452513 1.504381 0.000000 6 C 1.461154 2.454070 2.842475 2.479347 1.504380 7 H 3.394088 2.159936 1.088892 2.182557 3.410180 8 H 2.123606 1.095991 2.123509 3.444004 3.846530 9 H 1.088888 2.160036 3.394095 3.930601 3.410502 10 H 3.302577 3.027746 2.109985 1.125600 2.164701 11 H 3.842204 3.314066 2.127212 1.118331 2.147060 12 H 3.416120 3.842778 3.415999 2.161699 1.116874 13 H 2.775384 2.987489 2.774867 2.145975 1.119661 14 H 2.109978 3.028351 3.303428 2.818825 2.164697 15 H 2.127216 3.313860 3.841953 3.440357 2.147052 6 7 8 9 10 6 C 0.000000 7 H 3.930706 0.000000 8 H 3.444159 2.482388 0.000000 9 H 2.182583 4.310176 2.482568 0.000000 10 H 2.818500 2.691524 3.968022 4.341349 0.000000 11 H 3.440384 2.413339 4.200615 4.922239 1.805690 12 H 2.161667 4.294189 4.934571 4.294393 2.460699 13 H 2.145993 3.617160 3.953467 3.618070 3.085230 14 H 1.125566 4.342442 3.968686 2.691020 2.693419 15 H 1.118363 4.921876 4.200406 2.413491 3.841833 11 12 13 14 15 11 H 0.000000 12 H 2.517945 0.000000 13 H 2.425426 1.804797 0.000000 14 H 3.841915 2.460450 3.085190 0.000000 15 H 4.269450 2.518156 2.425170 1.805724 0.000000 Stoichiometry C6H9(2) Framework group C1[X(C6H9)] Deg. of freedom 39 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 1.198379 0.794706 0.017817 2 6 0 -0.000818 1.439527 -0.113063 3 6 0 -1.199243 0.793336 0.017430 4 6 0 -1.239273 -0.655775 0.199636 5 6 0 0.000628 -1.315682 -0.339185 6 6 0 1.240074 -0.654548 0.199180 7 1 0 -2.155799 1.309769 -0.045665 8 1 0 -0.001469 2.529289 -0.229745 9 1 0 2.154376 1.312257 -0.044528 10 1 0 -1.345804 -0.877122 1.298104 11 1 0 -2.134231 -1.088672 -0.312532 12 1 0 0.001241 -2.403145 -0.084562 13 1 0 0.000364 -1.229353 -1.455512 14 1 0 1.347615 -0.876321 1.297429 15 1 0 2.135218 -1.086080 -0.313882 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0297951 4.9613279 2.7204915 Standard basis: VSTO-6G (5D, 7F) There are 33 symmetry adapted cartesian basis functions of A symmetry. There are 33 symmetry adapted basis functions of A symmetry. 33 basis functions, 198 primitive gaussians, 33 cartesian basis functions 17 alpha electrons 16 beta electrons nuclear repulsion energy 139.3718624663 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 33 RedAO= F EigKep= 0.00D+00 NBF= 33 NBsUse= 33 1.00D-04 EigRej= 0.00D+00 NBFU= 33 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\reactant1_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.713784 -0.004688 -0.004577 0.700336 Ang= -88.91 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9808 S= 0.6094 Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=894256. 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(UAM1) = 0.165923543592E-01 A.U. after 16 cycles NFock= 15 Conv=0.60D-08 -V/T= 1.0008 = 0.0000 = 0.0000 = 0.5000 = 0.9181 S= 0.5808 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9181, after 0.7556 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019422790 -0.008475338 -0.001059118 2 6 0.015301132 -0.022513240 -0.014041982 3 6 0.015052696 0.014989290 -0.001064264 4 6 0.004398077 0.011380263 0.011609933 5 6 -0.006087523 0.008908511 0.001812105 6 6 -0.012192976 0.000007633 0.011531336 7 1 0.006233824 -0.001346342 -0.002661466 8 1 0.001969054 -0.002892718 -0.006317854 9 1 -0.001011419 -0.006292415 -0.002665184 10 1 0.000270832 0.000228843 0.001173862 11 1 0.002313960 0.003542996 0.000038112 12 1 -0.000912538 0.001338281 0.002164270 13 1 -0.001472164 0.002159573 -0.001748014 14 1 -0.000313631 -0.000172241 0.001190235 15 1 -0.004126534 -0.000863096 0.000038028 ------------------------------------------------------------------- Cartesian Forces: Max 0.022513240 RMS 0.007787871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030111937 RMS 0.006681454 Search for a local minimum. Step number 4 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.08D-02 DEPred=-6.07D-03 R= 1.77D+00 TightC=F SS= 1.41D+00 RLast= 1.44D+00 DXNew= 1.4270D+00 4.3213D+00 Trust test= 1.77D+00 RLast= 1.44D+00 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00566 0.00572 0.00577 0.00652 0.00798 Eigenvalues --- 0.01433 0.03395 0.03406 0.04537 0.05247 Eigenvalues --- 0.05786 0.06137 0.07912 0.08158 0.09219 Eigenvalues --- 0.09233 0.10586 0.12177 0.15911 0.15986 Eigenvalues --- 0.16009 0.19351 0.19777 0.22121 0.26260 Eigenvalues --- 0.28897 0.29875 0.30749 0.30839 0.31349 Eigenvalues --- 0.31386 0.31388 0.31443 0.31463 0.31468 Eigenvalues --- 0.31469 0.31474 0.31507 0.43430 RFO step: Lambda=-5.27771362D-03 EMin= 5.65898273D-03 Quartic linear search produced a step of -0.27849. Iteration 1 RMS(Cart)= 0.03004323 RMS(Int)= 0.00390248 Iteration 2 RMS(Cart)= 0.00050673 RMS(Int)= 0.00385141 Iteration 3 RMS(Cart)= 0.00000153 RMS(Int)= 0.00385140 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00385140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58485 0.03005 0.02051 0.06334 0.08299 2.66784 R2 2.76118 0.02118 0.01577 0.02954 0.04529 2.80647 R3 2.05770 0.00635 0.00878 0.00690 0.01568 2.07338 R4 2.58472 0.03011 0.02056 0.06351 0.08321 2.66793 R5 2.07112 0.00677 0.00702 0.00665 0.01367 2.08480 R6 2.76102 0.02125 0.01585 0.02973 0.04556 2.80658 R7 2.05771 0.00636 0.00877 0.00688 0.01565 2.07336 R8 2.84287 0.01665 0.01075 0.01837 0.02994 2.87281 R9 2.12708 0.00109 0.00025 -0.00088 -0.00064 2.12644 R10 2.11334 0.00406 0.00203 0.00598 0.00801 2.12135 R11 2.84287 0.01665 0.01074 0.01837 0.02993 2.87280 R12 2.11059 0.00269 0.00178 0.00476 0.00654 2.11712 R13 2.11585 0.00282 0.00083 0.00553 0.00636 2.12222 R14 2.12701 0.00111 0.00025 -0.00082 -0.00056 2.12645 R15 2.11340 0.00404 0.00203 0.00598 0.00801 2.12141 A1 2.09956 0.00012 -0.00517 0.00007 0.00431 2.10387 A2 2.14143 -0.00261 -0.02198 -0.01319 -0.02186 2.11958 A3 2.04147 0.00252 -0.00335 0.00787 0.01764 2.05911 A4 2.13686 -0.00523 -0.00907 -0.01705 -0.02065 2.11621 A5 2.07082 0.00273 -0.00441 0.00639 0.01262 2.08344 A6 2.07076 0.00275 -0.00438 0.00646 0.01272 2.08347 A7 2.09957 0.00008 -0.00528 0.00003 0.00416 2.10373 A8 2.14136 -0.00258 -0.02191 -0.01313 -0.02174 2.11962 A9 2.04154 0.00253 -0.00332 0.00786 0.01765 2.05919 A10 1.94746 0.00179 -0.00245 0.01160 0.00852 1.95598 A11 1.89582 -0.00058 -0.00146 -0.00385 -0.00529 1.89053 A12 1.92702 -0.00056 0.00119 -0.00437 -0.00283 1.92419 A13 1.91907 -0.00112 -0.00192 -0.00238 -0.00368 1.91539 A14 1.90259 0.00063 0.00463 0.00082 0.00522 1.90780 A15 1.87033 -0.00025 0.00001 -0.00244 -0.00252 1.86781 A16 1.93702 0.00352 -0.00175 0.01893 0.01899 1.95601 A17 1.92400 -0.00108 -0.00067 -0.00488 -0.00590 1.91810 A18 1.89978 -0.00085 0.00235 -0.00400 -0.00240 1.89738 A19 1.92395 -0.00107 -0.00064 -0.00485 -0.00584 1.91812 A20 1.89981 -0.00085 0.00233 -0.00398 -0.00241 1.89740 A21 1.87798 0.00023 -0.00154 -0.00188 -0.00317 1.87481 A22 1.94762 0.00179 -0.00242 0.01153 0.00846 1.95608 A23 1.89575 -0.00058 -0.00141 -0.00380 -0.00518 1.89057 A24 1.92689 -0.00057 0.00114 -0.00431 -0.00282 1.92406 A25 1.91910 -0.00112 -0.00190 -0.00241 -0.00368 1.91543 A26 1.90255 0.00062 0.00460 0.00083 0.00520 1.90774 A27 1.87038 -0.00025 -0.00002 -0.00245 -0.00257 1.86782 D1 0.08717 -0.00237 -0.12862 0.07904 -0.05073 0.03643 D2 3.12263 0.00060 0.01202 0.03283 0.04307 -3.11748 D3 -3.09647 -0.00139 0.02367 -0.07361 -0.04757 3.13914 D4 -0.06100 0.00157 0.16432 -0.11982 0.04623 -0.01477 D5 0.41406 -0.00057 0.06732 -0.05619 0.01064 0.42471 D6 -1.70434 0.00008 0.07210 -0.05798 0.01335 -1.69100 D7 2.53278 0.00104 0.07231 -0.05030 0.02107 2.55385 D8 -2.68783 -0.00137 -0.08173 0.08843 0.00851 -2.67932 D9 1.47695 -0.00073 -0.07695 0.08664 0.01121 1.48816 D10 -0.56912 0.00024 -0.07674 0.09431 0.01894 -0.55018 D11 -0.08647 0.00236 0.12871 -0.07936 0.05050 -0.03597 D12 3.09695 0.00139 -0.02356 0.07395 0.04803 -3.13821 D13 -3.12195 -0.00060 -0.01194 -0.03315 -0.04330 3.11794 D14 0.06148 -0.00157 -0.16421 0.12016 -0.04577 0.01571 D15 -0.41534 0.00058 -0.06750 0.05679 -0.01022 -0.42556 D16 1.70298 -0.00007 -0.07237 0.05861 -0.01298 1.69000 D17 -2.53409 -0.00104 -0.07254 0.05090 -0.02071 -2.55480 D18 2.68675 0.00138 0.08153 -0.08847 -0.00874 2.67801 D19 -1.47812 0.00073 0.07665 -0.08664 -0.01150 -1.48961 D20 0.56800 -0.00024 0.07648 -0.09435 -0.01923 0.54877 D21 0.89140 -0.00057 0.01103 -0.02778 -0.01715 0.87424 D22 3.02811 -0.00028 0.00859 -0.02441 -0.01574 3.01237 D23 -1.19908 -0.00113 0.00773 -0.03191 -0.02438 -1.22346 D24 -1.21337 -0.00025 0.01570 -0.02893 -0.01356 -1.22694 D25 0.92334 0.00004 0.01326 -0.02556 -0.01215 0.91119 D26 2.97934 -0.00081 0.01240 -0.03306 -0.02079 2.95855 D27 3.02426 0.00033 0.01409 -0.02510 -0.01145 3.01282 D28 -1.12221 0.00062 0.01164 -0.02173 -0.01003 -1.13224 D29 0.93379 -0.00024 0.01078 -0.02924 -0.01867 0.91512 D30 -0.89079 0.00056 -0.01093 0.02749 0.01696 -0.87383 D31 1.21401 0.00025 -0.01550 0.02865 0.01348 1.22750 D32 -3.02356 -0.00033 -0.01393 0.02479 0.01130 -3.01226 D33 -3.02752 0.00027 -0.00847 0.02415 0.01558 -3.01194 D34 -0.92272 -0.00004 -0.01304 0.02530 0.01210 -0.91062 D35 1.12289 -0.00062 -0.01147 0.02144 0.00992 1.13280 D36 1.19968 0.00113 -0.00762 0.03161 0.02418 1.22386 D37 -2.97871 0.00081 -0.01218 0.03277 0.02071 -2.95800 D38 -0.93310 0.00023 -0.01061 0.02891 0.01852 -0.91458 Item Value Threshold Converged? Maximum Force 0.030112 0.000450 NO RMS Force 0.006681 0.000300 NO Maximum Displacement 0.093899 0.001800 NO RMS Displacement 0.029981 0.001200 NO Predicted change in Energy=-4.629583D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.195258 -0.827617 0.246250 2 6 0 -1.893169 -0.552889 -0.225089 3 6 0 -1.162679 0.559061 0.247308 4 6 0 -1.767711 1.499249 1.224928 5 6 0 -3.286629 1.488667 1.162819 6 6 0 -3.850999 0.078386 1.223357 7 1 0 -0.151795 0.777363 -0.119092 8 1 0 -1.433338 -1.226390 -0.968096 9 1 0 -3.766657 -1.689544 -0.120357 10 1 0 -1.427373 1.204610 2.256225 11 1 0 -1.395980 2.542542 1.041844 12 1 0 -3.706777 2.103788 1.999627 13 1 0 -3.611142 1.965559 0.199254 14 1 0 -3.702531 -0.346564 2.254667 15 1 0 -4.957736 0.113279 1.038573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411762 0.000000 3 C 2.460539 1.411810 0.000000 4 C 2.900001 2.515861 1.485179 0.000000 5 C 2.492713 2.834778 2.492687 1.520224 0.000000 6 C 1.485118 2.515870 2.900135 2.521694 1.520220 7 H 3.460073 2.193898 1.097175 2.222318 3.460699 8 H 2.176700 1.103227 2.176764 3.514295 3.917528 9 H 1.097185 2.193834 3.460072 3.996745 3.460923 10 H 3.360857 3.076148 2.126627 1.125262 2.175559 11 H 3.902351 3.381422 2.149399 1.122571 2.167912 12 H 3.453855 3.911069 3.453872 2.173844 1.120333 13 H 2.824358 3.077999 2.824096 2.160484 1.123028 14 H 2.126611 3.076614 3.361621 2.865470 2.175587 15 H 2.149276 3.381152 3.902214 3.483088 2.167886 6 7 8 9 10 6 C 0.000000 7 H 3.996855 0.000000 8 H 3.514256 2.525507 0.000000 9 H 2.222219 4.376398 2.525382 0.000000 10 H 2.865163 2.729793 4.038074 4.415486 0.000000 11 H 3.483121 2.451862 4.271547 4.988123 1.807143 12 H 2.173855 4.345833 5.006595 4.345950 2.463746 13 H 2.160495 3.671545 4.036593 3.672344 3.094999 14 H 1.125267 4.416523 4.038507 2.729184 2.753632 15 H 1.122599 4.987812 4.271161 2.451929 3.890648 11 12 13 14 15 11 H 0.000000 12 H 2.539613 0.000000 13 H 2.439224 1.808202 0.000000 14 H 3.890766 2.463593 3.094994 0.000000 15 H 4.311316 2.539813 2.438998 1.807174 0.000000 Stoichiometry C6H9(2) Framework group C1[X(C6H9)] Deg. of freedom 39 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 1.230015 0.802476 0.014247 2 6 0 -0.000398 1.486574 -0.091421 3 6 0 -1.230524 0.801827 0.014026 4 6 0 -1.260632 -0.672004 0.194780 5 6 0 0.000314 -1.337971 -0.332081 6 6 0 1.261062 -0.671346 0.194414 7 1 0 -2.188588 1.329770 -0.070731 8 1 0 -0.000643 2.578652 -0.247865 9 1 0 2.187810 1.331091 -0.069477 10 1 0 -1.376211 -0.891439 1.292371 11 1 0 -2.155434 -1.108794 -0.323592 12 1 0 0.000626 -2.424356 -0.058380 13 1 0 0.000123 -1.273760 -1.453272 14 1 0 1.377421 -0.891185 1.291846 15 1 0 2.155881 -1.107311 -0.324683 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8491663 4.7933236 2.6128364 Standard basis: VSTO-6G (5D, 7F) There are 33 symmetry adapted cartesian basis functions of A symmetry. There are 33 symmetry adapted basis functions of A symmetry. 33 basis functions, 198 primitive gaussians, 33 cartesian basis functions 17 alpha electrons 16 beta electrons nuclear repulsion energy 137.9894413757 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 33 RedAO= F EigKep= 0.00D+00 NBF= 33 NBsUse= 33 1.00D-04 EigRej= 0.00D+00 NBFU= 33 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\reactant1_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000093 0.000007 0.000134 Ang= 0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9181 S= 0.5808 Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=894256. 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(UAM1) = 0.149082023627E-01 A.U. after 15 cycles NFock= 14 Conv=0.78D-08 -V/T= 1.0007 = 0.0000 = 0.0000 = 0.5000 = 0.9651 S= 0.6023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9651, after 0.7585 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018878049 0.011955368 -0.005658921 2 6 -0.008417918 0.012375426 0.016592818 3 6 -0.018064909 -0.013193613 -0.005678114 4 6 0.000774356 -0.005604449 -0.003890836 5 6 0.001415722 -0.002064716 -0.001542237 6 6 0.004905761 -0.002737128 -0.003864422 7 1 -0.001595970 -0.001964864 0.000986008 8 1 -0.001227358 0.001803705 0.002398687 9 1 0.002403646 0.000779134 0.000973990 10 1 -0.000254629 -0.000127374 -0.000095721 11 1 0.000049866 -0.000516111 -0.000527433 12 1 0.000550535 -0.000809843 0.000284977 13 1 -0.000100506 0.000145357 0.000636966 14 1 0.000212739 0.000193794 -0.000098708 15 1 0.000470616 -0.000234685 -0.000517055 ------------------------------------------------------------------- Cartesian Forces: Max 0.018878049 RMS 0.006134757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025764871 RMS 0.004558598 Search for a local minimum. Step number 5 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.68D-03 DEPred=-4.63D-03 R= 3.64D-01 Trust test= 3.64D-01 RLast= 2.21D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00566 0.00572 0.00586 0.00655 0.00784 Eigenvalues --- 0.01357 0.03345 0.03360 0.04449 0.05205 Eigenvalues --- 0.05769 0.06091 0.08052 0.08327 0.09308 Eigenvalues --- 0.09320 0.10678 0.12276 0.15810 0.15985 Eigenvalues --- 0.15999 0.19355 0.19745 0.21971 0.28313 Eigenvalues --- 0.29016 0.29966 0.30811 0.30841 0.31347 Eigenvalues --- 0.31372 0.31386 0.31444 0.31455 0.31466 Eigenvalues --- 0.31469 0.31473 0.31586 0.66291 RFO step: Lambda=-1.10169738D-03 EMin= 5.66116597D-03 Quartic linear search produced a step of -0.39611. Iteration 1 RMS(Cart)= 0.02660914 RMS(Int)= 0.00102844 Iteration 2 RMS(Cart)= 0.00093992 RMS(Int)= 0.00048778 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00048778 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66784 -0.02573 -0.03287 -0.01526 -0.04810 2.61974 R2 2.80647 -0.00845 -0.01794 0.01308 -0.00487 2.80160 R3 2.07338 -0.00219 -0.00621 0.00486 -0.00135 2.07203 R4 2.66793 -0.02576 -0.03296 -0.01524 -0.04817 2.61977 R5 2.08480 -0.00323 -0.00542 0.00323 -0.00219 2.08261 R6 2.80658 -0.00849 -0.01805 0.01308 -0.00496 2.80162 R7 2.07336 -0.00219 -0.00620 0.00486 -0.00134 2.07202 R8 2.87281 -0.00543 -0.01186 0.01624 0.00435 2.87716 R9 2.12644 -0.00013 0.00025 0.00143 0.00168 2.12812 R10 2.12135 -0.00038 -0.00317 0.00503 0.00186 2.12321 R11 2.87280 -0.00543 -0.01186 0.01624 0.00436 2.87716 R12 2.11712 -0.00044 -0.00259 0.00299 0.00040 2.11753 R13 2.12222 -0.00046 -0.00252 0.00294 0.00042 2.12264 R14 2.12645 -0.00014 0.00022 0.00144 0.00166 2.12811 R15 2.12141 -0.00039 -0.00317 0.00499 0.00182 2.12322 A1 2.10387 0.00264 -0.00171 0.01077 0.00805 2.11192 A2 2.11958 -0.00240 0.00866 -0.01584 -0.00900 2.11058 A3 2.05911 -0.00020 -0.00699 0.00855 -0.00030 2.05881 A4 2.11621 0.00350 0.00818 -0.00133 0.00765 2.12386 A5 2.08344 -0.00175 -0.00500 0.00062 -0.00445 2.07899 A6 2.08347 -0.00176 -0.00504 0.00063 -0.00448 2.07899 A7 2.10373 0.00266 -0.00165 0.01075 0.00806 2.11178 A8 2.11962 -0.00241 0.00861 -0.01577 -0.00903 2.11059 A9 2.05919 -0.00021 -0.00699 0.00859 -0.00032 2.05886 A10 1.95598 -0.00283 -0.00338 -0.00035 -0.00326 1.95272 A11 1.89053 0.00047 0.00210 -0.00449 -0.00245 1.88808 A12 1.92419 0.00100 0.00112 0.00223 0.00311 1.92730 A13 1.91539 0.00108 0.00146 -0.00466 -0.00353 1.91186 A14 1.90780 0.00056 -0.00207 0.00765 0.00563 1.91343 A15 1.86781 -0.00016 0.00100 -0.00057 0.00050 1.86831 A16 1.95601 -0.00433 -0.00752 -0.00245 -0.01016 1.94585 A17 1.91810 0.00150 0.00234 -0.00085 0.00143 1.91953 A18 1.89738 0.00100 0.00095 0.00212 0.00324 1.90062 A19 1.91812 0.00150 0.00231 -0.00085 0.00141 1.91953 A20 1.89740 0.00100 0.00095 0.00209 0.00322 1.90062 A21 1.87481 -0.00054 0.00126 0.00012 0.00135 1.87615 A22 1.95608 -0.00284 -0.00335 -0.00034 -0.00325 1.95283 A23 1.89057 0.00047 0.00205 -0.00446 -0.00246 1.88811 A24 1.92406 0.00101 0.00112 0.00224 0.00314 1.92720 A25 1.91543 0.00108 0.00146 -0.00465 -0.00351 1.91192 A26 1.90774 0.00056 -0.00206 0.00762 0.00561 1.91336 A27 1.86782 -0.00016 0.00102 -0.00061 0.00048 1.86830 D1 0.03643 0.00005 0.02010 -0.06841 -0.04835 -0.01191 D2 -3.11748 -0.00079 -0.01706 -0.07557 -0.09239 3.07331 D3 3.13914 0.00137 0.01884 0.03931 0.05767 -3.08638 D4 -0.01477 0.00052 -0.01831 0.03216 0.01362 -0.00115 D5 0.42471 0.00128 -0.00422 0.02657 0.02212 0.44683 D6 -1.69100 0.00140 -0.00529 0.03562 0.03018 -1.66081 D7 2.55385 0.00075 -0.00835 0.03768 0.02929 2.58314 D8 -2.67932 0.00006 -0.00337 -0.07696 -0.08064 -2.75996 D9 1.48816 0.00018 -0.00444 -0.06791 -0.07257 1.41559 D10 -0.55018 -0.00047 -0.00750 -0.06585 -0.07346 -0.62364 D11 -0.03597 -0.00005 -0.02000 0.06846 0.04848 0.01251 D12 -3.13821 -0.00138 -0.01902 -0.04072 -0.05924 3.08574 D13 3.11794 0.00079 0.01715 0.07561 0.09253 -3.07271 D14 0.01571 -0.00053 0.01813 -0.03356 -0.01520 0.00051 D15 -0.42556 -0.00128 0.00405 -0.02666 -0.02238 -0.44794 D16 1.69000 -0.00140 0.00514 -0.03574 -0.03045 1.65955 D17 -2.55480 -0.00076 0.00821 -0.03779 -0.02954 -2.58435 D18 2.67801 -0.00005 0.00346 0.07827 0.08204 2.76005 D19 -1.48961 -0.00017 0.00455 0.06919 0.07396 -1.41565 D20 0.54877 0.00047 0.00762 0.06714 0.07487 0.62364 D21 0.87424 -0.00080 0.00679 -0.01981 -0.01279 0.86145 D22 3.01237 -0.00079 0.00623 -0.02319 -0.01692 2.99545 D23 -1.22346 0.00000 0.00966 -0.02230 -0.01258 -1.23604 D24 -1.22694 -0.00028 0.00537 -0.01075 -0.00523 -1.23216 D25 0.91119 -0.00027 0.00481 -0.01413 -0.00936 0.90183 D26 2.95855 0.00051 0.00823 -0.01324 -0.00502 2.95353 D27 3.01282 -0.00104 0.00453 -0.01182 -0.00706 3.00576 D28 -1.13224 -0.00103 0.00397 -0.01520 -0.01119 -1.14343 D29 0.91512 -0.00024 0.00740 -0.01431 -0.00685 0.90827 D30 -0.87383 0.00080 -0.00672 0.01985 0.01291 -0.86091 D31 1.22750 0.00028 -0.00534 0.01083 0.00534 1.23284 D32 -3.01226 0.00104 -0.00447 0.01185 0.00715 -3.00511 D33 -3.01194 0.00079 -0.00617 0.02323 0.01703 -2.99491 D34 -0.91062 0.00027 -0.00479 0.01421 0.00946 -0.90116 D35 1.13280 0.00102 -0.00393 0.01523 0.01127 1.14408 D36 1.22386 0.00000 -0.00958 0.02235 0.01271 1.23658 D37 -2.95800 -0.00051 -0.00820 0.01333 0.00514 -2.95286 D38 -0.91458 0.00024 -0.00734 0.01435 0.00696 -0.90762 Item Value Threshold Converged? Maximum Force 0.025765 0.000450 NO RMS Force 0.004559 0.000300 NO Maximum Displacement 0.098065 0.001800 NO RMS Displacement 0.026804 0.001200 NO Predicted change in Energy=-1.646949D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.191353 -0.798525 0.217967 2 6 0 -1.905781 -0.534359 -0.228539 3 6 0 -1.191300 0.566250 0.218748 4 6 0 -1.772452 1.501915 1.211096 5 6 0 -3.294407 1.500011 1.169354 6 6 0 -3.851686 0.083714 1.209706 7 1 0 -0.156637 0.734993 -0.102565 8 1 0 -1.420188 -1.245606 -0.916203 9 1 0 -3.725769 -1.700027 -0.104434 10 1 0 -1.423317 1.189400 2.235134 11 1 0 -1.391359 2.544449 1.037120 12 1 0 -3.701696 2.096297 2.026198 13 1 0 -3.632949 1.997276 0.220770 14 1 0 -3.689748 -0.355828 2.233810 15 1 0 -4.961132 0.109539 1.034054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386306 0.000000 3 C 2.421327 1.386322 0.000000 4 C 2.879515 2.497345 1.482552 0.000000 5 C 2.489783 2.832144 2.489703 1.522528 0.000000 6 C 1.482542 2.497420 2.879669 2.516845 1.522526 7 H 3.415248 2.164862 1.096468 2.219174 3.471113 8 H 2.150174 1.102069 2.150192 3.492615 3.924367 9 H 1.096472 2.164842 3.415259 3.974733 3.471146 10 H 3.338676 3.045292 2.123196 1.126151 2.175625 11 H 3.884130 3.368320 2.150123 1.123555 2.174839 12 H 3.451108 3.902499 3.451089 2.177077 1.120547 13 H 2.830462 3.097444 2.830104 2.165081 1.123252 14 H 2.123206 3.045911 3.339603 2.858877 2.175661 15 H 2.150046 3.368073 3.883934 3.483925 2.174785 6 7 8 9 10 6 C 0.000000 7 H 3.974872 0.000000 8 H 3.492673 2.486230 0.000000 9 H 2.219133 4.320652 2.486197 0.000000 10 H 2.858500 2.697369 3.982485 4.373061 0.000000 11 H 3.483994 2.469322 4.263897 4.976766 1.808982 12 H 2.177074 4.353415 5.003131 4.353419 2.461124 13 H 2.165078 3.712499 4.087212 3.712738 3.097225 14 H 1.126148 4.373947 3.983113 2.697324 2.743072 15 H 1.123562 4.976572 4.263591 2.469171 3.889066 11 12 13 14 15 11 H 0.000000 12 H 2.552797 0.000000 13 H 2.447560 1.809448 0.000000 14 H 3.889250 2.460928 3.097201 0.000000 15 H 4.321120 2.552986 2.447254 1.808977 0.000000 Stoichiometry C6H9(2) Framework group C1[X(C6H9)] Deg. of freedom 39 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 1.206059 0.809994 -0.008594 2 6 0 -0.008362 1.473100 -0.094129 3 6 0 -1.215229 0.796253 -0.009041 4 6 0 -1.254600 -0.671818 0.193879 5 6 0 0.007608 -1.349895 -0.321034 6 6 0 1.262205 -0.657624 0.193586 7 1 0 -2.167974 1.338683 -0.026041 8 1 0 -0.014575 2.571851 -0.179359 9 1 0 2.152608 1.363164 -0.025843 10 1 0 -1.366248 -0.871217 1.296599 11 1 0 -2.154367 -1.113812 -0.313504 12 1 0 0.013728 -2.428588 -0.017704 13 1 0 0.007281 -1.314815 -1.443737 14 1 0 1.376784 -0.856303 1.296132 15 1 0 2.166681 -1.089030 -0.314551 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8707786 4.8654578 2.6363425 Standard basis: VSTO-6G (5D, 7F) There are 33 symmetry adapted cartesian basis functions of A symmetry. There are 33 symmetry adapted basis functions of A symmetry. 33 basis functions, 198 primitive gaussians, 33 cartesian basis functions 17 alpha electrons 16 beta electrons nuclear repulsion energy 138.3322231027 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 33 RedAO= F EigKep= 0.00D+00 NBF= 33 NBsUse= 33 1.00D-04 EigRej= 0.00D+00 NBFU= 33 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\reactant1_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.002638 0.000009 -0.002697 Ang= 0.43 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9651 S= 0.6023 Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=894256. 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(UAM1) = 0.136853265984E-01 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 1.0007 = 0.0000 = 0.0000 = 0.5000 = 0.9366 S= 0.5893 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9366, after 0.7567 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004587756 0.000540649 0.005200558 2 6 0.001946736 -0.002846170 0.000500646 3 6 0.001188062 0.004424101 0.005265121 4 6 -0.001845320 -0.001565398 -0.003093747 5 6 0.001898159 -0.002776358 -0.001272629 6 6 0.002135364 0.001138667 -0.003075425 7 1 -0.000490143 0.001009971 -0.000505400 8 1 -0.000711690 0.001044947 -0.001764369 9 1 -0.000749713 0.000810043 -0.000485179 10 1 -0.000214390 0.000212064 -0.000431812 11 1 -0.000663517 -0.001220490 -0.000425060 12 1 0.000676626 -0.000992397 -0.000122701 13 1 0.000156876 -0.000229501 0.001060650 14 1 -0.000114422 0.000279924 -0.000432519 15 1 0.001375129 0.000169948 -0.000418134 ------------------------------------------------------------------- Cartesian Forces: Max 0.005265121 RMS 0.001932221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005019892 RMS 0.001242870 Search for a local minimum. Step number 6 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 DE= -1.22D-03 DEPred=-1.65D-03 R= 7.43D-01 TightC=F SS= 1.41D+00 RLast= 2.76D-01 DXNew= 2.4000D+00 8.2667D-01 Trust test= 7.43D-01 RLast= 2.76D-01 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00566 0.00570 0.00650 0.00745 0.00772 Eigenvalues --- 0.01583 0.03339 0.03382 0.04524 0.05225 Eigenvalues --- 0.05787 0.06097 0.08009 0.08233 0.09285 Eigenvalues --- 0.09295 0.10688 0.12231 0.15820 0.15948 Eigenvalues --- 0.15981 0.19449 0.19618 0.22006 0.29038 Eigenvalues --- 0.29913 0.29975 0.30838 0.31283 0.31353 Eigenvalues --- 0.31386 0.31397 0.31449 0.31465 0.31469 Eigenvalues --- 0.31473 0.31508 0.39333 0.61759 RFO step: Lambda=-7.03453784D-04 EMin= 5.66378787D-03 Quartic linear search produced a step of -0.21908. Iteration 1 RMS(Cart)= 0.02123017 RMS(Int)= 0.00119409 Iteration 2 RMS(Cart)= 0.00099937 RMS(Int)= 0.00054152 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00054152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61974 0.00304 0.01054 -0.01234 -0.00143 2.61831 R2 2.80160 -0.00501 0.00107 -0.01011 -0.00903 2.79256 R3 2.07203 -0.00016 0.00030 0.00001 0.00031 2.07234 R4 2.61977 0.00303 0.01055 -0.01236 -0.00143 2.61834 R5 2.08261 0.00011 0.00048 0.00016 0.00064 2.08325 R6 2.80162 -0.00502 0.00109 -0.01015 -0.00904 2.79258 R7 2.07202 -0.00016 0.00029 0.00002 0.00031 2.07234 R8 2.87716 -0.00371 -0.00095 -0.00381 -0.00511 2.87205 R9 2.12812 -0.00052 -0.00037 -0.00016 -0.00052 2.12759 R10 2.12321 -0.00129 -0.00041 -0.00137 -0.00178 2.12143 R11 2.87716 -0.00371 -0.00095 -0.00382 -0.00512 2.87204 R12 2.11753 -0.00087 -0.00009 -0.00133 -0.00142 2.11611 R13 2.12264 -0.00104 -0.00009 -0.00168 -0.00177 2.12087 R14 2.12811 -0.00052 -0.00036 -0.00017 -0.00053 2.12758 R15 2.12322 -0.00129 -0.00040 -0.00139 -0.00178 2.12144 A1 2.11192 -0.00092 -0.00176 0.00257 0.00153 2.11345 A2 2.11058 0.00100 0.00197 -0.00102 0.00045 2.11102 A3 2.05881 -0.00003 0.00006 0.00029 -0.00015 2.05866 A4 2.12386 -0.00082 -0.00167 0.00229 -0.00067 2.12319 A5 2.07899 0.00045 0.00098 0.00184 -0.00026 2.07873 A6 2.07899 0.00045 0.00098 0.00183 -0.00027 2.07872 A7 2.11178 -0.00092 -0.00176 0.00267 0.00162 2.11340 A8 2.11059 0.00100 0.00198 -0.00101 0.00044 2.11103 A9 2.05886 -0.00003 0.00007 0.00030 -0.00016 2.05871 A10 1.95272 0.00071 0.00071 0.00237 0.00312 1.95584 A11 1.88808 -0.00012 0.00054 -0.00017 0.00033 1.88842 A12 1.92730 -0.00037 -0.00068 -0.00201 -0.00268 1.92462 A13 1.91186 -0.00015 0.00077 0.00038 0.00120 1.91306 A14 1.91343 -0.00037 -0.00123 -0.00184 -0.00314 1.91030 A15 1.86831 0.00029 -0.00011 0.00126 0.00116 1.86947 A16 1.94585 0.00162 0.00223 0.00535 0.00729 1.95314 A17 1.91953 -0.00069 -0.00031 -0.00420 -0.00440 1.91513 A18 1.90062 -0.00033 -0.00071 0.00137 0.00071 1.90133 A19 1.91953 -0.00069 -0.00031 -0.00419 -0.00438 1.91514 A20 1.90062 -0.00033 -0.00071 0.00134 0.00069 1.90131 A21 1.87615 0.00039 -0.00029 0.00026 -0.00007 1.87608 A22 1.95283 0.00071 0.00071 0.00227 0.00302 1.95585 A23 1.88811 -0.00011 0.00054 -0.00013 0.00038 1.88849 A24 1.92720 -0.00037 -0.00069 -0.00199 -0.00266 1.92454 A25 1.91192 -0.00015 0.00077 0.00039 0.00121 1.91313 A26 1.91336 -0.00037 -0.00123 -0.00181 -0.00311 1.91025 A27 1.86830 0.00029 -0.00011 0.00127 0.00116 1.86946 D1 -0.01191 -0.00022 0.01059 -0.01927 -0.00860 -0.02051 D2 3.07331 0.00144 0.02024 0.10495 0.12509 -3.08478 D3 -3.08638 -0.00114 -0.01263 -0.05226 -0.06472 3.13209 D4 -0.00115 0.00052 -0.00298 0.07196 0.06897 0.06782 D5 0.44683 -0.00035 -0.00485 -0.00014 -0.00490 0.44193 D6 -1.66081 -0.00052 -0.00661 -0.00196 -0.00854 -1.66935 D7 2.58314 -0.00060 -0.00642 -0.00230 -0.00868 2.57445 D8 -2.75996 0.00058 0.01767 0.03184 0.04960 -2.71035 D9 1.41559 0.00041 0.01590 0.03002 0.04596 1.46155 D10 -0.62364 0.00033 0.01609 0.02968 0.04582 -0.57783 D11 0.01251 0.00021 -0.01062 0.01881 0.00810 0.02062 D12 3.08574 0.00115 0.01298 0.05322 0.06602 -3.13142 D13 -3.07271 -0.00145 -0.02027 -0.10541 -0.12559 3.08488 D14 0.00051 -0.00051 0.00333 -0.07100 -0.06767 -0.06716 D15 -0.44794 0.00036 0.00490 0.00101 0.00582 -0.44212 D16 1.65955 0.00054 0.00667 0.00285 0.00949 1.66903 D17 -2.58435 0.00061 0.00647 0.00315 0.00958 -2.57476 D18 2.76005 -0.00059 -0.01797 -0.03236 -0.05043 2.70961 D19 -1.41565 -0.00041 -0.01620 -0.03052 -0.04676 -1.46242 D20 0.62364 -0.00034 -0.01640 -0.03022 -0.04667 0.57697 D21 0.86145 0.00028 0.00280 -0.02004 -0.01726 0.84419 D22 2.99545 0.00002 0.00371 -0.02466 -0.02097 2.97448 D23 -1.23604 -0.00010 0.00276 -0.02595 -0.02317 -1.25921 D24 -1.23216 0.00008 0.00115 -0.02160 -0.02050 -1.25266 D25 0.90183 -0.00019 0.00205 -0.02622 -0.02421 0.87762 D26 2.95353 -0.00031 0.00110 -0.02752 -0.02641 2.92712 D27 3.00576 0.00003 0.00155 -0.02228 -0.02077 2.98499 D28 -1.14343 -0.00023 0.00245 -0.02690 -0.02448 -1.16791 D29 0.90827 -0.00035 0.00150 -0.02820 -0.02668 0.88158 D30 -0.86091 -0.00029 -0.00283 0.01963 0.01682 -0.84410 D31 1.23284 -0.00008 -0.00117 0.02119 0.02006 1.25290 D32 -3.00511 -0.00004 -0.00157 0.02190 0.02036 -2.98475 D33 -2.99491 -0.00002 -0.00373 0.02426 0.02054 -2.97437 D34 -0.90116 0.00018 -0.00207 0.02582 0.02378 -0.87738 D35 1.14408 0.00023 -0.00247 0.02652 0.02408 1.16816 D36 1.23658 0.00010 -0.00279 0.02556 0.02275 1.25932 D37 -2.95286 0.00031 -0.00113 0.02712 0.02599 -2.92687 D38 -0.90762 0.00035 -0.00152 0.02783 0.02629 -0.88133 Item Value Threshold Converged? Maximum Force 0.005020 0.000450 NO RMS Force 0.001243 0.000300 NO Maximum Displacement 0.073464 0.001800 NO RMS Displacement 0.021201 0.001200 NO Predicted change in Energy=-5.012890D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.181181 -0.811939 0.242099 2 6 0 -1.889959 -0.557620 -0.191281 3 6 0 -1.182366 0.551502 0.243402 4 6 0 -1.770062 1.499955 1.212344 5 6 0 -3.289245 1.492440 1.168887 6 6 0 -3.850734 0.080773 1.210883 7 1 0 -0.164305 0.746844 -0.114363 8 1 0 -1.441669 -1.214088 -0.955078 9 1 0 -3.734008 -1.688638 -0.116220 10 1 0 -1.420087 1.211824 2.242921 11 1 0 -1.395554 2.539693 1.014983 12 1 0 -3.694899 2.086305 2.027205 13 1 0 -3.629054 1.991579 0.222851 14 1 0 -3.711451 -0.350858 2.241355 15 1 0 -4.955202 0.111728 1.012230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385550 0.000000 3 C 2.419552 1.385564 0.000000 4 C 2.877062 2.493622 1.477768 0.000000 5 C 2.486117 2.830336 2.486126 1.519822 0.000000 6 C 1.477762 2.493641 2.877115 2.518586 1.519815 7 H 3.414442 2.164584 1.096633 2.214901 3.459464 8 H 2.149618 1.102406 2.149628 3.488780 3.905132 9 H 1.096636 2.164567 3.414444 3.973574 3.459562 10 H 3.346694 3.045825 2.119106 1.125873 2.173947 11 H 3.875468 3.360485 2.143289 1.122615 2.169444 12 H 3.442432 3.894847 3.442441 2.170899 1.119796 13 H 2.839133 3.113579 2.839106 2.162554 1.122316 14 H 2.119153 3.046030 3.346990 2.872867 2.173982 15 H 2.143225 3.360384 3.875408 3.480278 2.169406 6 7 8 9 10 6 C 0.000000 7 H 3.973624 0.000000 8 H 3.488788 2.486707 0.000000 9 H 2.214868 4.321383 2.486704 0.000000 10 H 2.872703 2.711085 4.014064 4.396869 0.000000 11 H 3.480312 2.450654 4.239591 4.962536 1.808776 12 H 2.170905 4.341149 4.986347 4.341198 2.446635 13 H 2.162529 3.696967 4.055671 3.697294 3.093256 14 H 1.125868 4.397341 4.014257 2.710779 2.773505 15 H 1.122618 4.962387 4.239458 2.450721 3.901519 11 12 13 14 15 11 H 0.000000 12 H 2.552869 0.000000 13 H 2.432369 1.808039 0.000000 14 H 3.901622 2.446610 3.093245 0.000000 15 H 4.308841 2.552938 2.432207 1.808771 0.000000 Stoichiometry C6H9(2) Framework group C1[X(C6H9)] Deg. of freedom 39 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 1.209160 0.802844 0.001840 2 6 0 -0.001109 1.473353 -0.071763 3 6 0 -1.210392 0.801039 0.001827 4 6 0 -1.258784 -0.664071 0.188662 5 6 0 0.000996 -1.346178 -0.318826 6 6 0 1.259801 -0.662201 0.188545 7 1 0 -2.161710 1.342181 -0.067193 8 1 0 -0.001916 2.558589 -0.265572 9 1 0 2.159672 1.345485 -0.066549 10 1 0 -1.385942 -0.874417 1.287377 11 1 0 -2.153642 -1.093712 -0.335649 12 1 0 0.001800 -2.420909 -0.004349 13 1 0 0.000944 -1.323041 -1.440903 14 1 0 1.387562 -0.872525 1.287189 15 1 0 2.155198 -1.090368 -0.336058 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8858117 4.8734581 2.6405398 Standard basis: VSTO-6G (5D, 7F) There are 33 symmetry adapted cartesian basis functions of A symmetry. There are 33 symmetry adapted basis functions of A symmetry. 33 basis functions, 198 primitive gaussians, 33 cartesian basis functions 17 alpha electrons 16 beta electrons nuclear repulsion energy 138.4229821885 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 33 RedAO= F EigKep= 0.00D+00 NBF= 33 NBsUse= 33 1.00D-04 EigRej= 0.00D+00 NBFU= 33 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\reactant1_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000296 0.000013 0.002458 Ang= -0.28 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9366 S= 0.5893 Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=894256. 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(UAM1) = 0.135542075114E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 1.0007 = 0.0000 = 0.0000 = 0.5000 = 0.9358 S= 0.5889 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9358, after 0.7567 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004398899 -0.001411607 0.001826959 2 6 -0.000436064 0.000662183 -0.006774070 3 6 0.002892379 0.003598148 0.001801236 4 6 -0.000880396 -0.000893076 0.000150488 5 6 0.000787219 -0.001144899 -0.000468934 6 6 0.001141887 0.000500645 0.000140537 7 1 0.000065405 0.000072981 0.000385391 8 1 0.001091626 -0.001602148 0.002080778 9 1 -0.000098292 -0.000025942 0.000371628 10 1 -0.000229922 0.000315339 0.000102624 11 1 -0.000161444 -0.000295728 -0.000217306 12 1 0.000130631 -0.000192516 0.000356134 13 1 -0.000029315 0.000045955 0.000356175 14 1 -0.000204828 0.000329107 0.000100913 15 1 0.000330011 0.000041558 -0.000212554 ------------------------------------------------------------------- Cartesian Forces: Max 0.006774070 RMS 0.001566452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004167467 RMS 0.000827067 Search for a local minimum. Step number 7 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 7 DE= -1.31D-04 DEPred=-5.01D-04 R= 2.62D-01 Trust test= 2.62D-01 RLast= 2.70D-01 DXMaxT set to 1.43D+00 ITU= 0 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00565 0.00568 0.00626 0.00653 0.01470 Eigenvalues --- 0.02167 0.03333 0.03512 0.04523 0.05208 Eigenvalues --- 0.05779 0.06068 0.08069 0.08291 0.09307 Eigenvalues --- 0.09329 0.10825 0.12263 0.15697 0.15952 Eigenvalues --- 0.15999 0.19505 0.19684 0.21915 0.29046 Eigenvalues --- 0.30008 0.30135 0.30838 0.31121 0.31355 Eigenvalues --- 0.31386 0.31386 0.31451 0.31465 0.31469 Eigenvalues --- 0.31473 0.31552 0.40588 0.62455 RFO step: Lambda=-1.90301659D-04 EMin= 5.64536944D-03 Quartic linear search produced a step of -0.41833. Iteration 1 RMS(Cart)= 0.01073893 RMS(Int)= 0.00033297 Iteration 2 RMS(Cart)= 0.00027502 RMS(Int)= 0.00008801 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008801 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61831 0.00417 0.00060 0.00626 0.00679 2.62511 R2 2.79256 -0.00052 0.00378 -0.00641 -0.00263 2.78994 R3 2.07234 -0.00005 -0.00013 -0.00019 -0.00032 2.07202 R4 2.61834 0.00416 0.00060 0.00625 0.00678 2.62512 R5 2.08325 -0.00004 -0.00027 -0.00014 -0.00041 2.08284 R6 2.79258 -0.00052 0.00378 -0.00642 -0.00264 2.78993 R7 2.07234 -0.00005 -0.00013 -0.00019 -0.00032 2.07201 R8 2.87205 -0.00103 0.00214 -0.00576 -0.00356 2.86849 R9 2.12759 -0.00006 0.00022 -0.00065 -0.00043 2.12716 R10 2.12143 -0.00029 0.00074 -0.00155 -0.00080 2.12063 R11 2.87204 -0.00102 0.00214 -0.00576 -0.00355 2.86849 R12 2.11611 0.00012 0.00059 -0.00066 -0.00006 2.11604 R13 2.12087 -0.00027 0.00074 -0.00134 -0.00060 2.12027 R14 2.12758 -0.00006 0.00022 -0.00065 -0.00043 2.12715 R15 2.12144 -0.00029 0.00075 -0.00154 -0.00080 2.12064 A1 2.11345 -0.00079 -0.00064 -0.00124 -0.00189 2.11156 A2 2.11102 0.00069 -0.00019 0.00151 0.00156 2.11258 A3 2.05866 0.00010 0.00006 -0.00018 0.00013 2.05879 A4 2.12319 -0.00086 0.00028 -0.00148 -0.00113 2.12206 A5 2.07873 0.00049 0.00011 0.00131 0.00183 2.08056 A6 2.07872 0.00049 0.00011 0.00130 0.00183 2.08056 A7 2.11340 -0.00078 -0.00068 -0.00120 -0.00188 2.11152 A8 2.11103 0.00069 -0.00019 0.00149 0.00156 2.11259 A9 2.05871 0.00010 0.00007 -0.00020 0.00012 2.05882 A10 1.95584 0.00091 -0.00131 0.00320 0.00187 1.95771 A11 1.88842 0.00015 -0.00014 0.00172 0.00159 1.89001 A12 1.92462 -0.00053 0.00112 -0.00303 -0.00190 1.92272 A13 1.91306 -0.00068 -0.00050 -0.00075 -0.00126 1.91181 A14 1.91030 -0.00005 0.00131 -0.00192 -0.00060 1.90970 A15 1.86947 0.00016 -0.00048 0.00073 0.00024 1.86971 A16 1.95314 0.00064 -0.00305 0.00435 0.00135 1.95449 A17 1.91513 -0.00039 0.00184 -0.00449 -0.00267 1.91246 A18 1.90133 -0.00001 -0.00030 0.00209 0.00179 1.90312 A19 1.91514 -0.00039 0.00183 -0.00448 -0.00267 1.91247 A20 1.90131 -0.00001 -0.00029 0.00210 0.00180 1.90311 A21 1.87608 0.00014 0.00003 0.00038 0.00043 1.87650 A22 1.95585 0.00091 -0.00126 0.00315 0.00187 1.95772 A23 1.88849 0.00015 -0.00016 0.00171 0.00156 1.89006 A24 1.92454 -0.00053 0.00111 -0.00299 -0.00187 1.92267 A25 1.91313 -0.00068 -0.00051 -0.00078 -0.00129 1.91184 A26 1.91025 -0.00005 0.00130 -0.00188 -0.00057 1.90967 A27 1.86946 0.00016 -0.00049 0.00073 0.00024 1.86970 D1 -0.02051 0.00045 0.00360 0.00410 0.00768 -0.01283 D2 -3.08478 -0.00138 -0.05233 -0.01308 -0.06541 3.13299 D3 3.13209 0.00064 0.02707 -0.00563 0.02144 -3.12965 D4 0.06782 -0.00119 -0.02885 -0.02281 -0.05166 0.01617 D5 0.44193 -0.00029 0.00205 -0.00595 -0.00391 0.43802 D6 -1.66935 -0.00011 0.00357 -0.00809 -0.00453 -1.67388 D7 2.57445 -0.00009 0.00363 -0.00831 -0.00468 2.56977 D8 -2.71035 -0.00047 -0.02075 0.00351 -0.01725 -2.72760 D9 1.46155 -0.00030 -0.01923 0.00136 -0.01786 1.44369 D10 -0.57783 -0.00028 -0.01917 0.00115 -0.01802 -0.59585 D11 0.02062 -0.00045 -0.00339 -0.00430 -0.00768 0.01294 D12 -3.13142 -0.00065 -0.02762 0.00588 -0.02173 3.13003 D13 3.08488 0.00139 0.05254 0.01287 0.06542 -3.13288 D14 -0.06716 0.00118 0.02831 0.02306 0.05136 -0.01579 D15 -0.44212 0.00028 -0.00243 0.00633 0.00390 -0.43822 D16 1.66903 0.00011 -0.00397 0.00854 0.00458 1.67361 D17 -2.57476 0.00009 -0.00401 0.00873 0.00473 -2.57003 D18 2.70961 0.00047 0.02110 -0.00357 0.01753 2.72714 D19 -1.46242 0.00030 0.01956 -0.00136 0.01820 -1.44422 D20 0.57697 0.00028 0.01952 -0.00117 0.01836 0.59533 D21 0.84419 0.00041 0.00722 -0.00640 0.00081 0.84501 D22 2.97448 0.00008 0.00877 -0.01230 -0.00353 2.97095 D23 -1.25921 0.00002 0.00969 -0.01319 -0.00351 -1.26272 D24 -1.25266 0.00009 0.00857 -0.01013 -0.00155 -1.25421 D25 0.87762 -0.00025 0.01013 -0.01603 -0.00589 0.87173 D26 2.92712 -0.00030 0.01105 -0.01692 -0.00587 2.92125 D27 2.98499 0.00032 0.00869 -0.00946 -0.00077 2.98422 D28 -1.16791 -0.00002 0.01024 -0.01536 -0.00511 -1.17302 D29 0.88158 -0.00007 0.01116 -0.01625 -0.00509 0.87650 D30 -0.84410 -0.00041 -0.00704 0.00622 -0.00081 -0.84491 D31 1.25290 -0.00009 -0.00839 0.00989 0.00150 1.25439 D32 -2.98475 -0.00032 -0.00852 0.00923 0.00071 -2.98404 D33 -2.97437 -0.00007 -0.00859 0.01213 0.00353 -2.97084 D34 -0.87738 0.00024 -0.00995 0.01580 0.00584 -0.87154 D35 1.16816 0.00002 -0.01008 0.01513 0.00505 1.17321 D36 1.25932 -0.00002 -0.00952 0.01301 0.00350 1.26282 D37 -2.92687 0.00030 -0.01087 0.01668 0.00581 -2.92106 D38 -0.88133 0.00007 -0.01100 0.01601 0.00502 -0.87631 Item Value Threshold Converged? Maximum Force 0.004167 0.000450 NO RMS Force 0.000827 0.000300 NO Maximum Displacement 0.048692 0.001800 NO RMS Displacement 0.010714 0.001200 NO Predicted change in Energy=-2.369494D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.187649 -0.807346 0.233480 2 6 0 -1.896105 -0.548594 -0.207754 3 6 0 -1.184299 0.559221 0.234769 4 6 0 -1.771481 1.500287 1.209079 5 6 0 -3.288909 1.491935 1.170566 6 6 0 -3.850517 0.082198 1.207641 7 1 0 -0.161292 0.749083 -0.111119 8 1 0 -1.426278 -1.236666 -0.929312 9 1 0 -3.737273 -1.690520 -0.113156 10 1 0 -1.419401 1.209073 2.237821 11 1 0 -1.399074 2.540863 1.014598 12 1 0 -3.689419 2.078255 2.036411 13 1 0 -3.634015 1.998829 0.230968 14 1 0 -3.709043 -0.352497 2.236276 15 1 0 -4.955020 0.115378 1.011947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389146 0.000000 3 C 2.425061 1.389154 0.000000 4 C 2.877933 2.494165 1.476370 0.000000 5 C 2.484970 2.829032 2.484966 1.517939 0.000000 6 C 1.476371 2.494187 2.877977 2.516618 1.517938 7 H 3.420535 2.168613 1.096462 2.213581 3.460713 8 H 2.153794 1.102191 2.153798 3.490385 3.914606 9 H 1.096467 2.168604 3.420536 3.974153 3.460779 10 H 3.348138 3.049176 2.118915 1.125644 2.171198 11 H 3.875519 3.359453 2.140366 1.122189 2.167037 12 H 3.439335 3.892632 3.439332 2.167259 1.119762 13 H 2.841455 3.114830 2.841407 2.162008 1.122000 14 H 2.118946 3.049341 3.348372 2.870903 2.171216 15 H 2.140334 3.359389 3.875480 3.477320 2.167025 6 7 8 9 10 6 C 0.000000 7 H 3.974197 0.000000 8 H 3.490401 2.492555 0.000000 9 H 2.213563 4.328893 2.492547 0.000000 10 H 2.870791 2.704062 4.001552 4.394003 0.000000 11 H 3.477336 2.451493 4.248441 4.964233 1.808412 12 H 2.167269 4.338924 4.990592 4.338962 2.439062 13 H 2.161998 3.706574 4.085190 3.706802 3.091227 14 H 1.125640 4.394347 4.001714 2.703874 2.771455 15 H 1.122196 4.964141 4.248356 2.451537 3.898659 11 12 13 14 15 11 H 0.000000 12 H 2.550252 0.000000 13 H 2.429575 1.808038 0.000000 14 H 3.898716 2.439033 3.091216 0.000000 15 H 4.304386 2.550325 2.429480 1.808410 0.000000 Stoichiometry C6H9(2) Framework group C1[X(C6H9)] Deg. of freedom 39 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 1.212039 0.801418 -0.001689 2 6 0 -0.000889 1.473832 -0.081636 3 6 0 -1.213022 0.799964 -0.001726 4 6 0 -1.257900 -0.663409 0.188518 5 6 0 0.000795 -1.345469 -0.316081 6 6 0 1.258718 -0.661918 0.188423 7 1 0 -2.165262 1.340908 -0.055099 8 1 0 -0.001544 2.567847 -0.215634 9 1 0 2.163630 1.343548 -0.054685 10 1 0 -1.385088 -0.873073 1.287126 11 1 0 -2.151561 -1.094424 -0.335796 12 1 0 0.001434 -2.417805 0.006351 13 1 0 0.000752 -1.330184 -1.437977 14 1 0 1.386367 -0.871569 1.286975 15 1 0 2.152824 -1.091759 -0.336110 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8889402 4.8702316 2.6394118 Standard basis: VSTO-6G (5D, 7F) There are 33 symmetry adapted cartesian basis functions of A symmetry. There are 33 symmetry adapted basis functions of A symmetry. 33 basis functions, 198 primitive gaussians, 33 cartesian basis functions 17 alpha electrons 16 beta electrons nuclear repulsion energy 138.4192072113 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 33 RedAO= F EigKep= 0.00D+00 NBF= 33 NBsUse= 33 1.00D-04 EigRej= 0.00D+00 NBFU= 33 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\reactant1_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000175 0.000002 0.000075 Ang= 0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9358 S= 0.5889 Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=894256. 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(UAM1) = 0.133108104331E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 1.0006 = 0.0000 = 0.0000 = 0.5000 = 0.9392 S= 0.5905 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9392, after 0.7569 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000333186 -0.000812577 0.000026686 2 6 -0.000071256 0.000112964 -0.000832505 3 6 0.000621982 -0.000600422 0.000010152 4 6 -0.000344728 0.000038300 -0.000128788 5 6 0.000002664 -0.000001499 -0.000023572 6 6 0.000084684 0.000338361 -0.000137218 7 1 -0.000106486 -0.000010902 0.000018183 8 1 -0.000109891 0.000160689 0.000280542 9 1 0.000046807 0.000100838 0.000011681 10 1 0.000075162 0.000134804 0.000211439 11 1 0.000019903 0.000219321 -0.000101621 12 1 -0.000135885 0.000197477 0.000417103 13 1 -0.000055634 0.000082889 0.000136147 14 1 -0.000150191 -0.000021560 0.000210789 15 1 -0.000210318 0.000061317 -0.000099019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000832505 RMS 0.000265068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000636699 RMS 0.000146861 Search for a local minimum. Step number 8 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -2.43D-04 DEPred=-2.37D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 2.4000D+00 3.9622D-01 Trust test= 1.03D+00 RLast= 1.32D-01 DXMaxT set to 1.43D+00 ITU= 1 0 1 0 1 1 1 0 Eigenvalues --- 0.00513 0.00566 0.00588 0.00650 0.01490 Eigenvalues --- 0.02042 0.03334 0.03551 0.04559 0.05207 Eigenvalues --- 0.05776 0.06056 0.08082 0.08297 0.09320 Eigenvalues --- 0.09329 0.10819 0.12274 0.15585 0.15994 Eigenvalues --- 0.16000 0.19520 0.19701 0.21859 0.29044 Eigenvalues --- 0.29887 0.30008 0.30838 0.31179 0.31314 Eigenvalues --- 0.31372 0.31386 0.31445 0.31462 0.31469 Eigenvalues --- 0.31473 0.31525 0.45768 0.65010 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-4.74258623D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03255 -0.03255 Iteration 1 RMS(Cart)= 0.00574891 RMS(Int)= 0.00002031 Iteration 2 RMS(Cart)= 0.00002102 RMS(Int)= 0.00000926 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000926 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62511 0.00010 0.00022 -0.00036 -0.00013 2.62498 R2 2.78994 0.00064 -0.00009 0.00106 0.00098 2.79091 R3 2.07202 -0.00011 -0.00001 -0.00051 -0.00052 2.07150 R4 2.62512 0.00009 0.00022 -0.00037 -0.00015 2.62497 R5 2.08284 -0.00033 -0.00001 -0.00128 -0.00129 2.08155 R6 2.78993 0.00064 -0.00009 0.00106 0.00097 2.79091 R7 2.07201 -0.00011 -0.00001 -0.00051 -0.00052 2.07150 R8 2.86849 0.00010 -0.00012 -0.00012 -0.00024 2.86825 R9 2.12716 0.00018 -0.00001 0.00053 0.00052 2.12768 R10 2.12063 0.00023 -0.00003 0.00065 0.00062 2.12125 R11 2.86849 0.00011 -0.00012 -0.00011 -0.00023 2.86825 R12 2.11604 0.00047 0.00000 0.00154 0.00154 2.11758 R13 2.12027 -0.00006 -0.00002 -0.00032 -0.00034 2.11993 R14 2.12715 0.00018 -0.00001 0.00053 0.00052 2.12767 R15 2.12064 0.00023 -0.00003 0.00064 0.00061 2.12126 A1 2.11156 -0.00002 -0.00006 0.00074 0.00067 2.11223 A2 2.11258 0.00001 0.00005 -0.00037 -0.00033 2.11225 A3 2.05879 0.00001 0.00000 -0.00022 -0.00022 2.05857 A4 2.12206 -0.00004 -0.00004 -0.00010 -0.00018 2.12188 A5 2.08056 0.00002 0.00006 0.00006 0.00009 2.08065 A6 2.08056 0.00002 0.00006 0.00006 0.00009 2.08065 A7 2.11152 -0.00002 -0.00006 0.00076 0.00068 2.11220 A8 2.11259 0.00001 0.00005 -0.00038 -0.00033 2.11226 A9 2.05882 0.00001 0.00000 -0.00024 -0.00024 2.05858 A10 1.95771 0.00015 0.00006 0.00321 0.00325 1.96097 A11 1.89001 -0.00002 0.00005 0.00048 0.00054 1.89055 A12 1.92272 0.00000 -0.00006 -0.00099 -0.00104 1.92168 A13 1.91181 -0.00005 -0.00004 -0.00065 -0.00070 1.91111 A14 1.90970 -0.00008 -0.00002 -0.00136 -0.00138 1.90832 A15 1.86971 -0.00001 0.00001 -0.00085 -0.00085 1.86886 A16 1.95449 -0.00014 0.00004 0.00191 0.00192 1.95641 A17 1.91246 0.00008 -0.00009 -0.00075 -0.00082 1.91163 A18 1.90312 0.00001 0.00006 0.00002 0.00008 1.90320 A19 1.91247 0.00008 -0.00009 -0.00076 -0.00084 1.91164 A20 1.90311 0.00001 0.00006 0.00003 0.00010 1.90321 A21 1.87650 -0.00004 0.00001 -0.00054 -0.00053 1.87597 A22 1.95772 0.00015 0.00006 0.00323 0.00327 1.96099 A23 1.89006 -0.00002 0.00005 0.00044 0.00049 1.89055 A24 1.92267 0.00000 -0.00006 -0.00095 -0.00100 1.92166 A25 1.91184 -0.00005 -0.00004 -0.00068 -0.00072 1.91111 A26 1.90967 -0.00008 -0.00002 -0.00135 -0.00136 1.90832 A27 1.86970 -0.00001 0.00001 -0.00085 -0.00085 1.86885 D1 -0.01283 0.00016 0.00025 0.01060 0.01085 -0.00198 D2 3.13299 0.00001 -0.00213 0.00417 0.00204 3.13503 D3 -3.12965 0.00006 0.00070 0.00335 0.00404 -3.12561 D4 0.01617 -0.00009 -0.00168 -0.00308 -0.00476 0.01140 D5 0.43802 -0.00008 -0.00013 -0.01033 -0.01046 0.42755 D6 -1.67388 -0.00009 -0.00015 -0.01181 -0.01196 -1.68584 D7 2.56977 -0.00007 -0.00015 -0.01051 -0.01066 2.55911 D8 -2.72760 0.00001 -0.00056 -0.00330 -0.00386 -2.73146 D9 1.44369 0.00000 -0.00058 -0.00478 -0.00536 1.43833 D10 -0.59585 0.00002 -0.00059 -0.00348 -0.00406 -0.59991 D11 0.01294 -0.00016 -0.00025 -0.01056 -0.01081 0.00213 D12 3.13003 -0.00007 -0.00071 -0.00401 -0.00471 3.12532 D13 -3.13288 -0.00001 0.00213 -0.00413 -0.00200 -3.13488 D14 -0.01579 0.00008 0.00167 0.00242 0.00410 -0.01170 D15 -0.43822 0.00008 0.00013 0.01026 0.01039 -0.42783 D16 1.67361 0.00009 0.00015 0.01179 0.01194 1.68555 D17 -2.57003 0.00007 0.00015 0.01049 0.01065 -2.55938 D18 2.72714 -0.00001 0.00057 0.00390 0.00448 2.73162 D19 -1.44422 0.00000 0.00059 0.00544 0.00603 -1.43819 D20 0.59533 -0.00001 0.00060 0.00414 0.00474 0.60007 D21 0.84501 -0.00012 0.00003 -0.01096 -0.01093 0.83407 D22 2.97095 -0.00006 -0.00011 -0.01117 -0.01128 2.95967 D23 -1.26272 -0.00005 -0.00011 -0.01223 -0.01235 -1.27506 D24 -1.25421 -0.00015 -0.00005 -0.01320 -0.01325 -1.26747 D25 0.87173 -0.00009 -0.00019 -0.01341 -0.01361 0.85813 D26 2.92125 -0.00009 -0.00019 -0.01448 -0.01467 2.90658 D27 2.98422 -0.00007 -0.00003 -0.01101 -0.01103 2.97318 D28 -1.17302 -0.00001 -0.00017 -0.01122 -0.01139 -1.18441 D29 0.87650 -0.00001 -0.00017 -0.01228 -0.01245 0.86405 D30 -0.84491 0.00012 -0.00003 0.01099 0.01096 -0.83394 D31 1.25439 0.00015 0.00005 0.01317 0.01322 1.26761 D32 -2.98404 0.00007 0.00002 0.01096 0.01099 -2.97305 D33 -2.97084 0.00006 0.00011 0.01119 0.01131 -2.95953 D34 -0.87154 0.00009 0.00019 0.01337 0.01356 -0.85798 D35 1.17321 0.00001 0.00016 0.01117 0.01133 1.18455 D36 1.26282 0.00005 0.00011 0.01226 0.01237 1.27519 D37 -2.92106 0.00009 0.00019 0.01444 0.01462 -2.90644 D38 -0.87631 0.00001 0.00016 0.01223 0.01240 -0.86391 Item Value Threshold Converged? Maximum Force 0.000637 0.000450 NO RMS Force 0.000147 0.000300 YES Maximum Displacement 0.018665 0.001800 NO RMS Displacement 0.005747 0.001200 NO Predicted change in Energy=-1.502491D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.185783 -0.809870 0.234595 2 6 0 -1.895788 -0.549052 -0.209729 3 6 0 -1.182680 0.556622 0.235797 4 6 0 -1.771250 1.501214 1.206633 5 6 0 -3.288685 1.491582 1.174267 6 6 0 -3.851435 0.082286 1.205247 7 1 0 -0.159513 0.745539 -0.109267 8 1 0 -1.425505 -1.237790 -0.929310 9 1 0 -3.734783 -1.693253 -0.111625 10 1 0 -1.415510 1.217678 2.236560 11 1 0 -1.401740 2.541837 1.005110 12 1 0 -3.685649 2.072692 2.046288 13 1 0 -3.638176 2.004862 0.239987 14 1 0 -3.718346 -0.352974 2.235063 15 1 0 -4.954931 0.118126 1.002600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389078 0.000000 3 C 2.424814 1.389076 0.000000 4 C 2.878693 2.495031 1.476886 0.000000 5 C 2.488022 2.831924 2.487998 1.517811 0.000000 6 C 1.476888 2.495054 2.878729 2.518041 1.517815 7 H 3.419920 2.168112 1.096189 2.213669 3.463489 8 H 2.153223 1.101510 2.153219 3.490549 3.917390 9 H 1.096191 2.168115 3.419922 3.974655 3.463480 10 H 3.354502 3.055541 2.119967 1.125919 2.170778 11 H 3.874331 3.357605 2.140306 1.122517 2.166152 12 H 3.441113 3.894452 3.441104 2.167148 1.120576 13 H 2.850861 3.124202 2.850768 2.161824 1.121820 14 H 2.119964 3.055678 3.354703 2.878692 2.170779 15 H 2.140302 3.357562 3.874293 3.477124 2.166154 6 7 8 9 10 6 C 0.000000 7 H 3.974687 0.000000 8 H 3.490568 2.491746 0.000000 9 H 2.213661 4.327848 2.491751 0.000000 10 H 2.878620 2.702471 4.006514 4.400741 0.000000 11 H 3.477133 2.451867 4.245954 4.962476 1.808330 12 H 2.167153 4.340666 4.992166 4.340661 2.433265 13 H 2.161829 3.716043 4.096091 3.716049 3.089694 14 H 1.125915 4.400899 4.006654 2.702510 2.787473 15 H 1.122522 4.962452 4.245896 2.451806 3.906299 11 12 13 14 15 11 H 0.000000 12 H 2.553505 0.000000 13 H 2.423923 1.808197 0.000000 14 H 3.906326 2.433220 3.089684 0.000000 15 H 4.301110 2.553564 2.423880 1.808326 0.000000 Stoichiometry C6H9(2) Framework group C1[X(C6H9)] Deg. of freedom 39 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 1.211823 0.802932 0.000403 2 6 0 -0.001066 1.474758 -0.083772 3 6 0 -1.212990 0.801180 0.000283 4 6 0 -1.258535 -0.663260 0.186108 5 6 0 0.000960 -1.347908 -0.312572 6 6 0 1.259505 -0.661466 0.186049 7 1 0 -2.164894 1.342257 -0.052102 8 1 0 -0.001853 2.568293 -0.216074 9 1 0 2.162953 1.345356 -0.052164 10 1 0 -1.393031 -0.876761 1.283387 11 1 0 -2.149783 -1.092027 -0.344815 12 1 0 0.001729 -2.418340 0.018886 13 1 0 0.000927 -1.342422 -1.434378 14 1 0 1.394442 -0.874899 1.283284 15 1 0 2.151325 -1.088869 -0.345024 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8823356 4.8701991 2.6357924 Standard basis: VSTO-6G (5D, 7F) There are 33 symmetry adapted cartesian basis functions of A symmetry. There are 33 symmetry adapted basis functions of A symmetry. 33 basis functions, 198 primitive gaussians, 33 cartesian basis functions 17 alpha electrons 16 beta electrons nuclear repulsion energy 138.3898755016 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 33 RedAO= F EigKep= 0.00D+00 NBF= 33 NBsUse= 33 1.00D-04 EigRej= 0.00D+00 NBFU= 33 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\reactant1_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000173 0.000002 -0.000059 Ang= 0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9392 S= 0.5905 Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=894256. 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(UAM1) = 0.132914898579E-01 A.U. after 12 cycles NFock= 11 Conv=0.54D-08 -V/T= 1.0006 = 0.0000 = 0.0000 = 0.5000 = 0.9391 S= 0.5904 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9391, after 0.7568 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010937 0.000152544 0.000021493 2 6 -0.000025450 0.000033607 0.000149288 3 6 -0.000135294 0.000029894 0.000042450 4 6 0.000019819 -0.000094157 -0.000052414 5 6 0.000083580 -0.000125407 0.000026369 6 6 0.000083436 -0.000055173 -0.000050126 7 1 0.000092128 0.000030789 0.000048595 8 1 0.000038292 -0.000056873 -0.000120796 9 1 -0.000057104 -0.000079702 0.000056433 10 1 0.000079891 0.000064251 -0.000003640 11 1 0.000041378 0.000081723 -0.000089019 12 1 0.000011066 -0.000017019 0.000046211 13 1 -0.000065423 0.000095507 0.000015540 14 1 -0.000088210 -0.000051379 -0.000001593 15 1 -0.000089047 -0.000008605 -0.000088793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152544 RMS 0.000071504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000130822 RMS 0.000046908 Search for a local minimum. Step number 9 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -1.93D-05 DEPred=-1.50D-05 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 6.32D-02 DXNew= 2.4000D+00 1.8956D-01 Trust test= 1.29D+00 RLast= 6.32D-02 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 1 1 1 0 Eigenvalues --- 0.00264 0.00566 0.00594 0.00646 0.01707 Eigenvalues --- 0.02102 0.03321 0.03589 0.04537 0.05237 Eigenvalues --- 0.05770 0.06047 0.08110 0.08315 0.09347 Eigenvalues --- 0.09508 0.10955 0.12292 0.15663 0.15997 Eigenvalues --- 0.16000 0.19777 0.19925 0.21913 0.29038 Eigenvalues --- 0.30027 0.30374 0.30838 0.31024 0.31349 Eigenvalues --- 0.31386 0.31410 0.31454 0.31468 0.31473 Eigenvalues --- 0.31478 0.33400 0.47452 0.64484 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-9.26122101D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.41112 -0.40858 -0.00254 Iteration 1 RMS(Cart)= 0.00689139 RMS(Int)= 0.00002745 Iteration 2 RMS(Cart)= 0.00003086 RMS(Int)= 0.00000888 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000888 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62498 0.00004 -0.00004 -0.00001 -0.00004 2.62493 R2 2.79091 -0.00011 0.00039 -0.00144 -0.00104 2.78987 R3 2.07150 0.00008 -0.00022 0.00051 0.00029 2.07179 R4 2.62497 0.00004 -0.00004 0.00001 -0.00003 2.62495 R5 2.08155 0.00013 -0.00053 0.00077 0.00024 2.08179 R6 2.79091 -0.00011 0.00039 -0.00141 -0.00102 2.78989 R7 2.07150 0.00008 -0.00021 0.00051 0.00030 2.07179 R8 2.86825 0.00007 -0.00011 0.00012 0.00000 2.86825 R9 2.12768 0.00001 0.00021 -0.00006 0.00015 2.12783 R10 2.12125 0.00011 0.00025 0.00035 0.00061 2.12186 R11 2.86825 0.00006 -0.00010 0.00009 -0.00002 2.86824 R12 2.11758 0.00002 0.00063 -0.00002 0.00062 2.11820 R13 2.11993 0.00005 -0.00014 0.00011 -0.00003 2.11990 R14 2.12767 0.00001 0.00021 -0.00005 0.00016 2.12783 R15 2.12126 0.00010 0.00025 0.00034 0.00059 2.12185 A1 2.11223 0.00002 0.00027 0.00078 0.00103 2.11327 A2 2.11225 0.00005 -0.00013 -0.00022 -0.00035 2.11191 A3 2.05857 -0.00007 -0.00009 -0.00062 -0.00071 2.05786 A4 2.12188 0.00002 -0.00008 0.00006 -0.00003 2.12185 A5 2.08065 -0.00001 0.00004 -0.00003 0.00001 2.08066 A6 2.08065 -0.00001 0.00004 -0.00002 0.00002 2.08066 A7 2.11220 0.00002 0.00028 0.00083 0.00109 2.11330 A8 2.11226 0.00005 -0.00013 -0.00023 -0.00036 2.11190 A9 2.05858 -0.00007 -0.00010 -0.00065 -0.00074 2.05785 A10 1.96097 -0.00004 0.00134 0.00119 0.00250 1.96346 A11 1.89055 -0.00002 0.00023 -0.00028 -0.00005 1.89050 A12 1.92168 0.00000 -0.00043 -0.00121 -0.00163 1.92005 A13 1.91111 0.00005 -0.00029 0.00073 0.00044 1.91156 A14 1.90832 0.00003 -0.00057 -0.00030 -0.00085 1.90747 A15 1.86886 -0.00002 -0.00035 -0.00018 -0.00054 1.86833 A16 1.95641 0.00008 0.00079 0.00280 0.00356 1.95997 A17 1.91163 -0.00001 -0.00035 -0.00113 -0.00146 1.91018 A18 1.90320 -0.00002 0.00004 0.00001 0.00005 1.90326 A19 1.91164 -0.00001 -0.00035 -0.00112 -0.00145 1.91018 A20 1.90321 -0.00003 0.00005 -0.00002 0.00004 1.90324 A21 1.87597 -0.00001 -0.00022 -0.00069 -0.00091 1.87506 A22 1.96099 -0.00004 0.00135 0.00111 0.00243 1.96342 A23 1.89055 -0.00002 0.00021 -0.00023 -0.00002 1.89053 A24 1.92166 0.00000 -0.00042 -0.00121 -0.00162 1.92004 A25 1.91111 0.00005 -0.00030 0.00074 0.00045 1.91156 A26 1.90832 0.00003 -0.00056 -0.00029 -0.00084 1.90748 A27 1.86885 -0.00002 -0.00035 -0.00017 -0.00052 1.86833 D1 -0.00198 -0.00004 0.00448 -0.00289 0.00158 -0.00040 D2 3.13503 0.00002 0.00067 -0.00019 0.00048 3.13552 D3 -3.12561 -0.00003 0.00172 0.00138 0.00309 -3.12253 D4 0.01140 0.00003 -0.00209 0.00408 0.00199 0.01339 D5 0.42755 -0.00002 -0.00431 -0.00236 -0.00668 0.42088 D6 -1.68584 -0.00005 -0.00493 -0.00384 -0.00877 -1.69461 D7 2.55911 -0.00001 -0.00440 -0.00284 -0.00724 2.55187 D8 -2.73146 -0.00003 -0.00163 -0.00650 -0.00813 -2.73960 D9 1.43833 -0.00006 -0.00225 -0.00798 -0.01023 1.42810 D10 -0.59991 -0.00002 -0.00172 -0.00697 -0.00869 -0.60860 D11 0.00213 0.00004 -0.00446 0.00247 -0.00199 0.00014 D12 3.12532 0.00003 -0.00199 -0.00016 -0.00214 3.12317 D13 -3.13488 -0.00002 -0.00066 -0.00023 -0.00089 -3.13577 D14 -0.01170 -0.00002 0.00181 -0.00286 -0.00105 -0.01274 D15 -0.42783 0.00003 0.00428 0.00315 0.00743 -0.42040 D16 1.68555 0.00005 0.00492 0.00463 0.00955 1.69510 D17 -2.55938 0.00002 0.00439 0.00358 0.00797 -2.55141 D18 2.73162 0.00003 0.00188 0.00569 0.00758 2.73920 D19 -1.43819 0.00006 0.00252 0.00717 0.00970 -1.42849 D20 0.60007 0.00002 0.00199 0.00612 0.00812 0.60819 D21 0.83407 -0.00005 -0.00449 -0.00777 -0.01227 0.82180 D22 2.95967 -0.00002 -0.00465 -0.00810 -0.01275 2.94691 D23 -1.27506 -0.00005 -0.00509 -0.00957 -0.01465 -1.28972 D24 -1.26747 -0.00003 -0.00545 -0.00870 -0.01415 -1.28161 D25 0.85813 0.00000 -0.00561 -0.00902 -0.01463 0.84349 D26 2.90658 -0.00003 -0.00605 -0.01049 -0.01653 2.89005 D27 2.97318 -0.00005 -0.00454 -0.00872 -0.01326 2.95992 D28 -1.18441 -0.00003 -0.00469 -0.00905 -0.01375 -1.19816 D29 0.86405 -0.00006 -0.00513 -0.01052 -0.01565 0.84840 D30 -0.83394 0.00004 0.00451 0.00740 0.01191 -0.82203 D31 1.26761 0.00003 0.00544 0.00835 0.01378 1.28139 D32 -2.97305 0.00005 0.00452 0.00841 0.01293 -2.96012 D33 -2.95953 0.00002 0.00466 0.00773 0.01240 -2.94713 D34 -0.85798 0.00000 0.00559 0.00868 0.01427 -0.84371 D35 1.18455 0.00003 0.00467 0.00874 0.01342 1.19796 D36 1.27519 0.00004 0.00509 0.00921 0.01430 1.28950 D37 -2.90644 0.00003 0.00603 0.01015 0.01617 -2.89026 D38 -0.86391 0.00006 0.00511 0.01021 0.01532 -0.84859 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.021499 0.001800 NO RMS Displacement 0.006889 0.001200 NO Predicted change in Energy=-6.341563D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.185235 -0.810670 0.234589 2 6 0 -1.894894 -0.550398 -0.208983 3 6 0 -1.181995 0.555530 0.236203 4 6 0 -1.770543 1.502854 1.203563 5 6 0 -3.288101 1.490711 1.178551 6 6 0 -3.853205 0.082223 1.202125 7 1 0 -0.157695 0.742673 -0.106964 8 1 0 -1.423728 -1.240421 -0.926945 9 1 0 -3.732813 -1.696007 -0.109374 10 1 0 -1.408940 1.227137 2.233658 11 1 0 -1.404423 2.543380 0.993733 12 1 0 -3.680398 2.064940 2.057632 13 1 0 -3.643168 2.012165 0.250943 14 1 0 -3.729218 -0.355809 2.231995 15 1 0 -4.955419 0.121192 0.991491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389056 0.000000 3 C 2.424763 1.389062 0.000000 4 C 2.879697 2.495314 1.476346 0.000000 5 C 2.489578 2.834149 2.489631 1.517812 0.000000 6 C 1.476336 2.495278 2.879650 2.521046 1.517806 7 H 3.419873 2.168018 1.096346 2.212834 3.465768 8 H 2.153312 1.101634 2.153320 3.490688 3.920214 9 H 1.096345 2.168015 3.419871 3.975804 3.465788 10 H 3.362167 3.059784 2.119526 1.125999 2.171168 11 H 3.872628 3.355376 2.138895 1.122839 2.165759 12 H 3.440612 3.894299 3.440631 2.166315 1.120902 13 H 2.859785 3.136036 2.859961 2.161853 1.121804 14 H 2.119540 3.059572 3.361856 2.889413 2.171166 15 H 2.138883 3.355441 3.872704 3.478131 2.165761 6 7 8 9 10 6 C 0.000000 7 H 3.975764 0.000000 8 H 3.490656 2.491559 0.000000 9 H 2.212832 4.327659 2.491557 0.000000 10 H 2.889519 2.697931 4.009797 4.408510 0.000000 11 H 3.478110 2.451206 4.243410 4.960912 1.808295 12 H 2.166315 4.340887 4.992562 4.340897 2.427431 13 H 2.161836 3.726692 4.110067 3.726715 3.088561 14 H 1.126001 4.408307 4.009579 2.697805 2.808810 15 H 1.122836 4.960947 4.243492 2.451301 3.917092 11 12 13 14 15 11 H 0.000000 12 H 2.557508 0.000000 13 H 2.417831 1.807844 0.000000 14 H 3.917048 2.427512 3.088571 0.000000 15 H 4.298438 2.557439 2.417890 1.808300 0.000000 Stoichiometry C6H9(2) Framework group C1[X(C6H9)] Deg. of freedom 39 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 1.213096 0.801478 0.000306 2 6 0 0.001309 1.475294 -0.083481 3 6 0 -1.211667 0.803635 0.000526 4 6 0 -1.261119 -0.660517 0.183314 5 6 0 -0.001174 -1.349984 -0.307530 6 6 0 1.259926 -0.662711 0.183407 7 1 0 -2.162638 1.346883 -0.049590 8 1 0 0.002273 2.569122 -0.214393 9 1 0 2.165020 1.343091 -0.049378 10 1 0 -1.405290 -0.875678 1.279122 11 1 0 -2.150150 -1.085156 -0.355269 12 1 0 -0.002120 -2.417193 0.035230 13 1 0 -0.001129 -1.357277 -1.429310 14 1 0 1.403519 -0.877931 1.279281 15 1 0 2.148286 -1.089033 -0.354949 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8808540 4.8677111 2.6323234 Standard basis: VSTO-6G (5D, 7F) There are 33 symmetry adapted cartesian basis functions of A symmetry. There are 33 symmetry adapted basis functions of A symmetry. 33 basis functions, 198 primitive gaussians, 33 cartesian basis functions 17 alpha electrons 16 beta electrons nuclear repulsion energy 138.3672876041 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 33 RedAO= F EigKep= 0.00D+00 NBF= 33 NBsUse= 33 1.00D-04 EigRej= 0.00D+00 NBFU= 33 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\reactant1_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000327 0.000012 0.000800 Ang= 0.10 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9391 S= 0.5904 Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=894256. 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(UAM1) = 0.132845881195E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 1.0006 = 0.0000 = 0.0000 = 0.5000 = 0.9391 S= 0.5904 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9391, after 0.7568 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000237836 -0.000044404 -0.000203675 2 6 -0.000007365 0.000020381 0.000205873 3 6 -0.000073527 -0.000204639 -0.000245685 4 6 -0.000087636 0.000090593 0.000138648 5 6 0.000051280 -0.000069428 0.000167494 6 6 -0.000063123 0.000124236 0.000131856 7 1 0.000031829 0.000015234 0.000036922 8 1 0.000001299 -0.000000675 -0.000062965 9 1 -0.000034788 -0.000012797 0.000019675 10 1 0.000017216 0.000030663 -0.000035347 11 1 -0.000019613 0.000029930 0.000006462 12 1 0.000018587 -0.000027099 -0.000064122 13 1 -0.000014805 0.000023194 -0.000065225 14 1 -0.000034828 -0.000005514 -0.000037415 15 1 -0.000022362 0.000030326 0.000007504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000245685 RMS 0.000092425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000190738 RMS 0.000041851 Search for a local minimum. Step number 10 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 DE= -6.90D-06 DEPred=-6.34D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 6.69D-02 DXNew= 2.4000D+00 2.0083D-01 Trust test= 1.09D+00 RLast= 6.69D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 1 1 1 0 Eigenvalues --- 0.00231 0.00569 0.00594 0.00645 0.01746 Eigenvalues --- 0.02086 0.03311 0.03554 0.04511 0.05229 Eigenvalues --- 0.05763 0.06026 0.08146 0.08348 0.09369 Eigenvalues --- 0.09532 0.10995 0.12313 0.15675 0.15996 Eigenvalues --- 0.16000 0.19836 0.20017 0.21926 0.29043 Eigenvalues --- 0.30050 0.30259 0.30838 0.31349 0.31386 Eigenvalues --- 0.31410 0.31451 0.31468 0.31473 0.31478 Eigenvalues --- 0.31862 0.33020 0.48354 0.65269 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-2.89699273D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10138 -0.07754 -0.04070 0.01687 Iteration 1 RMS(Cart)= 0.00128419 RMS(Int)= 0.00000375 Iteration 2 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000362 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62493 -0.00010 -0.00012 -0.00012 -0.00025 2.62469 R2 2.78987 0.00019 -0.00004 0.00049 0.00045 2.79032 R3 2.07179 0.00002 0.00002 0.00007 0.00009 2.07188 R4 2.62495 -0.00011 -0.00012 -0.00016 -0.00028 2.62466 R5 2.08179 0.00004 0.00000 0.00013 0.00013 2.08192 R6 2.78989 0.00018 -0.00004 0.00043 0.00040 2.79029 R7 2.07179 0.00002 0.00002 0.00006 0.00009 2.07188 R8 2.86825 -0.00006 0.00005 -0.00039 -0.00033 2.86792 R9 2.12783 -0.00003 0.00004 -0.00014 -0.00011 2.12772 R10 2.12186 0.00002 0.00009 0.00000 0.00009 2.12195 R11 2.86824 -0.00006 0.00005 -0.00035 -0.00030 2.86794 R12 2.11820 -0.00007 0.00010 -0.00027 -0.00017 2.11802 R13 2.11990 0.00007 0.00000 0.00019 0.00019 2.12009 R14 2.12783 -0.00004 0.00004 -0.00015 -0.00011 2.12772 R15 2.12185 0.00002 0.00009 0.00000 0.00009 2.12195 A1 2.11327 0.00002 0.00015 0.00012 0.00026 2.11353 A2 2.11191 0.00003 -0.00007 0.00019 0.00013 2.11203 A3 2.05786 -0.00005 -0.00008 -0.00030 -0.00038 2.05748 A4 2.12185 0.00000 0.00001 -0.00002 0.00000 2.12185 A5 2.08066 0.00000 -0.00003 0.00002 0.00001 2.08067 A6 2.08066 0.00000 -0.00003 0.00001 0.00000 2.08066 A7 2.11330 0.00002 0.00016 0.00006 0.00021 2.11351 A8 2.11190 0.00003 -0.00007 0.00020 0.00013 2.11203 A9 2.05785 -0.00005 -0.00008 -0.00029 -0.00037 2.05747 A10 1.96346 -0.00003 0.00030 -0.00002 0.00027 1.96374 A11 1.89050 0.00000 -0.00002 0.00013 0.00011 1.89061 A12 1.92005 0.00003 -0.00016 0.00009 -0.00007 1.91998 A13 1.91156 0.00003 0.00005 0.00029 0.00034 1.91189 A14 1.90747 -0.00001 -0.00011 -0.00038 -0.00049 1.90698 A15 1.86833 -0.00001 -0.00008 -0.00010 -0.00018 1.86814 A16 1.95997 0.00003 0.00038 0.00050 0.00088 1.96084 A17 1.91018 0.00000 -0.00012 0.00010 -0.00002 1.91016 A18 1.90326 -0.00002 -0.00002 -0.00036 -0.00038 1.90287 A19 1.91018 0.00000 -0.00012 0.00008 -0.00004 1.91014 A20 1.90324 -0.00002 -0.00002 -0.00032 -0.00034 1.90290 A21 1.87506 0.00001 -0.00011 -0.00002 -0.00013 1.87493 A22 1.96342 -0.00003 0.00029 0.00008 0.00037 1.96379 A23 1.89053 0.00000 -0.00002 0.00004 0.00003 1.89056 A24 1.92004 0.00003 -0.00016 0.00013 -0.00002 1.92002 A25 1.91156 0.00003 0.00005 0.00026 0.00031 1.91187 A26 1.90748 -0.00002 -0.00011 -0.00039 -0.00050 1.90698 A27 1.86833 -0.00001 -0.00008 -0.00013 -0.00020 1.86813 D1 -0.00040 -0.00004 0.00029 -0.00096 -0.00068 -0.00108 D2 3.13552 0.00002 0.00120 -0.00048 0.00072 3.13624 D3 -3.12253 -0.00004 0.00005 -0.00125 -0.00120 -3.12373 D4 0.01339 0.00002 0.00096 -0.00077 0.00019 0.01358 D5 0.42088 0.00000 -0.00086 -0.00040 -0.00126 0.41961 D6 -1.69461 -0.00002 -0.00110 -0.00080 -0.00190 -1.69651 D7 2.55187 -0.00002 -0.00091 -0.00075 -0.00166 2.55021 D8 -2.73960 0.00000 -0.00063 -0.00012 -0.00074 -2.74034 D9 1.42810 -0.00002 -0.00086 -0.00052 -0.00138 1.42672 D10 -0.60860 -0.00002 -0.00067 -0.00047 -0.00114 -0.60975 D11 0.00014 0.00004 -0.00033 0.00153 0.00120 0.00134 D12 3.12317 0.00003 0.00004 -0.00066 -0.00062 3.12256 D13 -3.13577 -0.00002 -0.00124 0.00105 -0.00020 -3.13597 D14 -0.01274 -0.00003 -0.00087 -0.00114 -0.00201 -0.01476 D15 -0.42040 0.00000 0.00094 -0.00066 0.00028 -0.42012 D16 1.69510 0.00001 0.00118 -0.00022 0.00095 1.69605 D17 -2.55141 0.00001 0.00098 -0.00022 0.00076 -2.55064 D18 2.73920 0.00001 0.00058 0.00146 0.00204 2.74124 D19 -1.42849 0.00002 0.00082 0.00189 0.00271 -1.42578 D20 0.60819 0.00002 0.00063 0.00190 0.00252 0.61071 D21 0.82180 -0.00002 -0.00152 -0.00051 -0.00203 0.81978 D22 2.94691 0.00000 -0.00150 -0.00001 -0.00151 2.94540 D23 -1.28972 0.00000 -0.00172 -0.00018 -0.00190 -1.29162 D24 -1.28161 -0.00002 -0.00172 -0.00086 -0.00258 -1.28419 D25 0.84349 0.00000 -0.00171 -0.00035 -0.00206 0.84143 D26 2.89005 0.00000 -0.00193 -0.00053 -0.00245 2.88760 D27 2.95992 -0.00001 -0.00159 -0.00068 -0.00227 2.95765 D28 -1.19816 0.00001 -0.00158 -0.00018 -0.00176 -1.19991 D29 0.84840 0.00001 -0.00180 -0.00035 -0.00215 0.84625 D30 -0.82203 0.00002 0.00148 0.00101 0.00249 -0.81954 D31 1.28139 0.00002 0.00169 0.00129 0.00298 1.28437 D32 -2.96012 0.00001 0.00156 0.00106 0.00263 -2.95750 D33 -2.94713 0.00000 0.00147 0.00049 0.00196 -2.94517 D34 -0.84371 0.00000 0.00167 0.00078 0.00245 -0.84126 D35 1.19796 -0.00001 0.00154 0.00055 0.00209 1.20006 D36 1.28950 0.00000 0.00169 0.00066 0.00235 1.29184 D37 -2.89026 0.00000 0.00189 0.00094 0.00283 -2.88743 D38 -0.84859 -0.00001 0.00176 0.00071 0.00248 -0.84611 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.004628 0.001800 NO RMS Displacement 0.001284 0.001200 NO Predicted change in Energy=-4.980317D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.184830 -0.811006 0.234707 2 6 0 -1.894465 -0.550982 -0.208530 3 6 0 -1.182056 0.555442 0.235741 4 6 0 -1.770482 1.503167 1.203103 5 6 0 -3.287883 1.490379 1.179622 6 6 0 -3.853508 0.082250 1.201785 7 1 0 -0.157387 0.742235 -0.106658 8 1 0 -1.423304 -1.240999 -0.926609 9 1 0 -3.732634 -1.696223 -0.109354 10 1 0 -1.407399 1.228877 2.232997 11 1 0 -1.405501 2.543871 0.991931 12 1 0 -3.679488 2.063631 2.059533 13 1 0 -3.643751 2.012962 0.252837 14 1 0 -3.731667 -0.356398 2.231585 15 1 0 -4.955422 0.122295 0.989528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388925 0.000000 3 C 2.424518 1.388912 0.000000 4 C 2.879855 2.495517 1.476556 0.000000 5 C 2.489951 2.834737 2.489884 1.517636 0.000000 6 C 1.476575 2.495560 2.879897 2.521508 1.517647 7 H 3.419722 2.168001 1.096392 2.212819 3.466157 8 H 2.153259 1.101705 2.153244 3.490939 3.920879 9 H 1.096392 2.168012 3.419727 3.976013 3.466078 10 H 3.363562 3.060422 2.119747 1.125942 2.171221 11 H 3.872287 3.355341 2.139066 1.122885 2.165279 12 H 3.440670 3.894434 3.440642 2.166078 1.120810 13 H 2.861072 3.137940 2.860873 2.161489 1.121903 14 H 2.119721 3.060610 3.363832 2.891713 2.171211 15 H 2.139112 3.355309 3.872222 3.477968 2.165289 6 7 8 9 10 6 C 0.000000 7 H 3.976043 0.000000 8 H 3.490979 2.491603 0.000000 9 H 2.212840 4.327641 2.491613 0.000000 10 H 2.891644 2.696913 4.010443 4.410163 0.000000 11 H 3.477982 2.451649 4.243390 4.960522 1.808165 12 H 2.166076 4.340930 4.992794 4.340898 2.426787 13 H 2.161516 3.728099 4.112145 3.727886 3.088219 14 H 1.125942 4.410199 4.010642 2.697244 2.813418 15 H 1.122885 4.960553 4.243348 2.451481 3.919082 11 12 13 14 15 11 H 0.000000 12 H 2.557621 0.000000 13 H 2.416173 1.807760 0.000000 14 H 3.919101 2.426698 3.088209 0.000000 15 H 4.297206 2.557675 2.416157 1.808156 0.000000 Stoichiometry C6H9(2) Framework group C1[X(C6H9)] Deg. of freedom 39 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 1.211431 0.804044 0.000372 2 6 0 -0.001523 1.475544 -0.082956 3 6 0 -1.213085 0.801529 0.000100 4 6 0 -1.260063 -0.662916 0.182889 5 6 0 0.001372 -1.350371 -0.306402 6 6 0 1.261444 -0.660360 0.182838 7 1 0 -2.165200 1.342950 -0.049056 8 1 0 -0.002648 2.569418 -0.214074 9 1 0 2.162439 1.347327 -0.049671 10 1 0 -1.405738 -0.878422 1.278372 11 1 0 -2.147501 -1.089203 -0.357115 12 1 0 0.002469 -2.417015 0.037816 13 1 0 0.001342 -1.359380 -1.428269 14 1 0 1.407679 -0.875743 1.278270 15 1 0 2.149703 -1.084740 -0.357318 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8798915 4.8678850 2.6315956 Standard basis: VSTO-6G (5D, 7F) There are 33 symmetry adapted cartesian basis functions of A symmetry. There are 33 symmetry adapted basis functions of A symmetry. 33 basis functions, 198 primitive gaussians, 33 cartesian basis functions 17 alpha electrons 16 beta electrons nuclear repulsion energy 138.3629833922 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 33 RedAO= F EigKep= 0.00D+00 NBF= 33 NBsUse= 33 1.00D-04 EigRej= 0.00D+00 NBFU= 33 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\reactant1_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000041 -0.000012 -0.000952 Ang= 0.11 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9391 S= 0.5904 Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=894256. 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(UAM1) = 0.132841214644E-01 A.U. after 11 cycles NFock= 10 Conv=0.31D-08 -V/T= 1.0006 = 0.0000 = 0.0000 = 0.5000 = 0.9389 S= 0.5904 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9389, after 0.7568 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020520 0.000026359 -0.000054272 2 6 -0.000017575 0.000007217 0.000043416 3 6 0.000030520 -0.000025414 0.000011867 4 6 0.000037950 0.000017319 0.000005741 5 6 0.000000177 -0.000010836 0.000036014 6 6 -0.000009564 -0.000046147 0.000017002 7 1 -0.000007650 0.000025917 0.000008654 8 1 -0.000002086 0.000001277 -0.000010719 9 1 -0.000006522 -0.000001965 0.000037873 10 1 0.000016886 -0.000003676 -0.000021708 11 1 0.000014714 0.000009765 -0.000000715 12 1 -0.000005638 0.000008375 -0.000005932 13 1 -0.000015281 0.000019821 -0.000043936 14 1 -0.000003960 -0.000016586 -0.000019067 15 1 -0.000011450 -0.000011425 -0.000004217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054272 RMS 0.000021520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058139 RMS 0.000015708 Search for a local minimum. Step number 11 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 DE= -4.67D-07 DEPred=-4.98D-07 R= 9.37D-01 Trust test= 9.37D-01 RLast= 1.18D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 0 1 0 1 1 1 0 Eigenvalues --- 0.00214 0.00589 0.00611 0.00716 0.01712 Eigenvalues --- 0.02108 0.03282 0.03375 0.04495 0.05234 Eigenvalues --- 0.05762 0.06033 0.08157 0.08357 0.09372 Eigenvalues --- 0.09663 0.10695 0.12317 0.15135 0.15996 Eigenvalues --- 0.16000 0.19707 0.19845 0.22010 0.29045 Eigenvalues --- 0.30055 0.30734 0.30840 0.30984 0.31357 Eigenvalues --- 0.31386 0.31431 0.31461 0.31468 0.31473 Eigenvalues --- 0.32519 0.35556 0.49324 0.65356 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-4.69510173D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.85661 0.21290 -0.10035 0.02485 0.00598 Iteration 1 RMS(Cart)= 0.00025247 RMS(Int)= 0.00000122 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62469 0.00001 0.00000 -0.00004 -0.00005 2.62464 R2 2.79032 -0.00003 -0.00015 0.00012 -0.00003 2.79029 R3 2.07188 -0.00001 0.00003 -0.00004 -0.00002 2.07186 R4 2.62466 0.00002 0.00000 -0.00001 0.00000 2.62466 R5 2.08192 0.00001 0.00004 -0.00003 0.00001 2.08194 R6 2.79029 -0.00002 -0.00014 0.00018 0.00004 2.79032 R7 2.07188 -0.00001 0.00003 -0.00004 -0.00001 2.07187 R8 2.86792 0.00006 0.00008 0.00003 0.00010 2.86802 R9 2.12772 -0.00001 0.00001 -0.00006 -0.00005 2.12767 R10 2.12195 0.00001 0.00002 0.00003 0.00004 2.12199 R11 2.86794 0.00005 0.00007 0.00000 0.00007 2.86801 R12 2.11802 0.00000 0.00002 -0.00004 -0.00002 2.11801 R13 2.12009 0.00005 -0.00001 0.00017 0.00016 2.12025 R14 2.12772 -0.00001 0.00001 -0.00006 -0.00005 2.12768 R15 2.12195 0.00001 0.00001 0.00002 0.00004 2.12198 A1 2.11353 0.00000 0.00003 -0.00004 -0.00001 2.11351 A2 2.11203 0.00003 -0.00004 0.00021 0.00017 2.11220 A3 2.05748 -0.00003 0.00001 -0.00019 -0.00018 2.05730 A4 2.12185 0.00003 0.00001 0.00009 0.00010 2.12195 A5 2.08067 -0.00001 -0.00001 -0.00005 -0.00005 2.08061 A6 2.08066 -0.00001 -0.00001 -0.00004 -0.00005 2.08062 A7 2.11351 -0.00001 0.00004 0.00000 0.00004 2.11355 A8 2.11203 0.00003 -0.00004 0.00021 0.00016 2.11220 A9 2.05747 -0.00002 0.00001 -0.00020 -0.00019 2.05729 A10 1.96374 -0.00002 0.00002 -0.00001 0.00001 1.96375 A11 1.89061 -0.00001 -0.00005 -0.00011 -0.00015 1.89046 A12 1.91998 0.00000 -0.00006 0.00006 0.00000 1.91998 A13 1.91189 0.00002 0.00001 0.00016 0.00017 1.91206 A14 1.90698 0.00001 0.00006 -0.00004 0.00002 1.90700 A15 1.86814 -0.00001 0.00001 -0.00007 -0.00006 1.86808 A16 1.96084 0.00001 0.00005 0.00013 0.00018 1.96103 A17 1.91016 0.00000 -0.00006 0.00011 0.00005 1.91021 A18 1.90287 0.00000 0.00005 -0.00016 -0.00011 1.90276 A19 1.91014 0.00000 -0.00005 0.00013 0.00007 1.91022 A20 1.90290 -0.00001 0.00004 -0.00019 -0.00015 1.90275 A21 1.87493 0.00000 -0.00003 -0.00002 -0.00005 1.87487 A22 1.96379 -0.00002 0.00000 -0.00009 -0.00009 1.96370 A23 1.89056 -0.00001 -0.00003 -0.00003 -0.00006 1.89050 A24 1.92002 0.00000 -0.00007 0.00001 -0.00005 1.91997 A25 1.91187 0.00002 0.00002 0.00019 0.00021 1.91208 A26 1.90698 0.00002 0.00006 -0.00003 0.00003 1.90701 A27 1.86813 -0.00001 0.00002 -0.00005 -0.00003 1.86810 D1 -0.00108 -0.00001 -0.00017 -0.00017 -0.00034 -0.00142 D2 3.13624 0.00000 0.00026 -0.00031 -0.00005 3.13619 D3 -3.12373 0.00000 0.00013 0.00113 0.00127 -3.12246 D4 0.01358 0.00001 0.00057 0.00100 0.00156 0.01514 D5 0.41961 0.00000 0.00006 0.00033 0.00039 0.42000 D6 -1.69651 0.00000 0.00006 0.00016 0.00022 -1.69629 D7 2.55021 0.00001 0.00009 0.00023 0.00033 2.55053 D8 -2.74034 -0.00001 -0.00024 -0.00093 -0.00117 -2.74151 D9 1.42672 -0.00002 -0.00024 -0.00110 -0.00134 1.42538 D10 -0.60975 0.00000 -0.00021 -0.00103 -0.00123 -0.61098 D11 0.00134 0.00000 0.00007 -0.00029 -0.00022 0.00113 D12 3.12256 0.00001 0.00021 0.00057 0.00079 3.12334 D13 -3.13597 -0.00001 -0.00036 -0.00015 -0.00051 -3.13648 D14 -0.01476 0.00000 -0.00022 0.00071 0.00049 -0.01426 D15 -0.42012 0.00001 0.00013 0.00053 0.00066 -0.41946 D16 1.69605 0.00002 0.00013 0.00065 0.00078 1.69683 D17 -2.55064 0.00000 0.00009 0.00053 0.00062 -2.55002 D18 2.74124 0.00000 -0.00001 -0.00031 -0.00032 2.74092 D19 -1.42578 0.00001 -0.00001 -0.00019 -0.00020 -1.42598 D20 0.61071 -0.00001 -0.00005 -0.00030 -0.00036 0.61036 D21 0.81978 -0.00001 -0.00023 -0.00027 -0.00050 0.81928 D22 2.94540 0.00000 -0.00030 0.00005 -0.00025 2.94515 D23 -1.29162 0.00000 -0.00034 -0.00001 -0.00035 -1.29197 D24 -1.28419 0.00001 -0.00020 -0.00024 -0.00044 -1.28463 D25 0.84143 0.00001 -0.00027 0.00008 -0.00019 0.84125 D26 2.88760 0.00001 -0.00031 0.00002 -0.00029 2.88731 D27 2.95765 -0.00001 -0.00025 -0.00023 -0.00048 2.95717 D28 -1.19991 0.00000 -0.00032 0.00010 -0.00023 -1.20014 D29 0.84625 0.00000 -0.00037 0.00004 -0.00033 0.84592 D30 -0.81954 0.00000 0.00014 -0.00013 0.00000 -0.81954 D31 1.28437 -0.00001 0.00011 -0.00010 0.00002 1.28439 D32 -2.95750 0.00001 0.00018 -0.00007 0.00011 -2.95738 D33 -2.94517 0.00000 0.00021 -0.00044 -0.00023 -2.94541 D34 -0.84126 -0.00001 0.00019 -0.00041 -0.00022 -0.84148 D35 1.20006 0.00000 0.00025 -0.00038 -0.00012 1.19993 D36 1.29184 0.00000 0.00026 -0.00038 -0.00012 1.29172 D37 -2.88743 -0.00001 0.00023 -0.00034 -0.00011 -2.88754 D38 -0.84611 0.00001 0.00030 -0.00031 -0.00001 -0.84613 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000839 0.001800 YES RMS Displacement 0.000252 0.001200 YES Predicted change in Energy=-9.562520D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3889 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4766 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0964 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3889 -DE/DX = 0.0 ! ! R5 R(2,8) 1.1017 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4766 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0964 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5176 -DE/DX = 0.0001 ! ! R9 R(4,10) 1.1259 -DE/DX = 0.0 ! ! R10 R(4,11) 1.1229 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5176 -DE/DX = 0.0001 ! ! R12 R(5,12) 1.1208 -DE/DX = 0.0 ! ! R13 R(5,13) 1.1219 -DE/DX = 0.0001 ! ! R14 R(6,14) 1.1259 -DE/DX = 0.0 ! ! R15 R(6,15) 1.1229 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.0961 -DE/DX = 0.0 ! ! A2 A(2,1,9) 121.0105 -DE/DX = 0.0 ! ! A3 A(6,1,9) 117.8848 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.5731 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.2134 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.2131 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.095 -DE/DX = 0.0 ! ! A8 A(2,3,7) 121.0106 -DE/DX = 0.0 ! ! A9 A(4,3,7) 117.8845 -DE/DX = 0.0 ! ! A10 A(3,4,5) 112.5138 -DE/DX = 0.0 ! ! A11 A(3,4,10) 108.3241 -DE/DX = 0.0 ! ! A12 A(3,4,11) 110.0069 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.5434 -DE/DX = 0.0 ! ! A14 A(5,4,11) 109.262 -DE/DX = 0.0 ! ! A15 A(10,4,11) 107.0367 -DE/DX = 0.0 ! ! A16 A(4,5,6) 112.3481 -DE/DX = 0.0 ! ! A17 A(4,5,12) 109.4439 -DE/DX = 0.0 ! ! A18 A(4,5,13) 109.0267 -DE/DX = 0.0 ! ! A19 A(6,5,12) 109.443 -DE/DX = 0.0 ! ! A20 A(6,5,13) 109.028 -DE/DX = 0.0 ! ! A21 A(12,5,13) 107.4254 -DE/DX = 0.0 ! ! A22 A(1,6,5) 112.5167 -DE/DX = 0.0 ! ! A23 A(1,6,14) 108.3209 -DE/DX = 0.0 ! ! A24 A(1,6,15) 110.0092 -DE/DX = 0.0 ! ! A25 A(5,6,14) 109.5418 -DE/DX = 0.0 ! ! A26 A(5,6,15) 109.262 -DE/DX = 0.0 ! ! A27 A(14,6,15) 107.036 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0616 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.6931 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -178.9767 -DE/DX = 0.0 ! ! D4 D(9,1,2,8) 0.778 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 24.0421 -DE/DX = 0.0 ! ! D6 D(2,1,6,14) -97.2031 -DE/DX = 0.0 ! ! D7 D(2,1,6,15) 146.1161 -DE/DX = 0.0 ! ! D8 D(9,1,6,5) -157.0099 -DE/DX = 0.0 ! ! D9 D(9,1,6,14) 81.7449 -DE/DX = 0.0 ! ! D10 D(9,1,6,15) -34.9359 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 0.077 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) 178.9093 -DE/DX = 0.0 ! ! D13 D(8,2,3,4) -179.6778 -DE/DX = 0.0 ! ! D14 D(8,2,3,7) -0.8455 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -24.0708 -DE/DX = 0.0 ! ! D16 D(2,3,4,10) 97.1767 -DE/DX = 0.0 ! ! D17 D(2,3,4,11) -146.1411 -DE/DX = 0.0 ! ! D18 D(7,3,4,5) 157.0614 -DE/DX = 0.0 ! ! D19 D(7,3,4,10) -81.6911 -DE/DX = 0.0 ! ! D20 D(7,3,4,11) 34.9912 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 46.9697 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 168.7591 -DE/DX = 0.0 ! ! D23 D(3,4,5,13) -74.0043 -DE/DX = 0.0 ! ! D24 D(10,4,5,6) -73.5789 -DE/DX = 0.0 ! ! D25 D(10,4,5,12) 48.2105 -DE/DX = 0.0 ! ! D26 D(10,4,5,13) 165.4471 -DE/DX = 0.0 ! ! D27 D(11,4,5,6) 169.4606 -DE/DX = 0.0 ! ! D28 D(11,4,5,12) -68.75 -DE/DX = 0.0 ! ! D29 D(11,4,5,13) 48.4866 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) -46.9561 -DE/DX = 0.0 ! ! D31 D(4,5,6,14) 73.5892 -DE/DX = 0.0 ! ! D32 D(4,5,6,15) -169.452 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -168.746 -DE/DX = 0.0 ! ! D34 D(12,5,6,14) -48.2007 -DE/DX = 0.0 ! ! D35 D(12,5,6,15) 68.7581 -DE/DX = 0.0 ! ! D36 D(13,5,6,1) 74.0171 -DE/DX = 0.0 ! ! D37 D(13,5,6,14) -165.4375 -DE/DX = 0.0 ! ! D38 D(13,5,6,15) -48.4788 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.184830 -0.811006 0.234707 2 6 0 -1.894465 -0.550982 -0.208530 3 6 0 -1.182056 0.555442 0.235741 4 6 0 -1.770482 1.503167 1.203103 5 6 0 -3.287883 1.490379 1.179622 6 6 0 -3.853508 0.082250 1.201785 7 1 0 -0.157387 0.742235 -0.106658 8 1 0 -1.423304 -1.240999 -0.926609 9 1 0 -3.732634 -1.696223 -0.109354 10 1 0 -1.407399 1.228877 2.232997 11 1 0 -1.405501 2.543871 0.991931 12 1 0 -3.679488 2.063631 2.059533 13 1 0 -3.643751 2.012962 0.252837 14 1 0 -3.731667 -0.356398 2.231585 15 1 0 -4.955422 0.122295 0.989528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388925 0.000000 3 C 2.424518 1.388912 0.000000 4 C 2.879855 2.495517 1.476556 0.000000 5 C 2.489951 2.834737 2.489884 1.517636 0.000000 6 C 1.476575 2.495560 2.879897 2.521508 1.517647 7 H 3.419722 2.168001 1.096392 2.212819 3.466157 8 H 2.153259 1.101705 2.153244 3.490939 3.920879 9 H 1.096392 2.168012 3.419727 3.976013 3.466078 10 H 3.363562 3.060422 2.119747 1.125942 2.171221 11 H 3.872287 3.355341 2.139066 1.122885 2.165279 12 H 3.440670 3.894434 3.440642 2.166078 1.120810 13 H 2.861072 3.137940 2.860873 2.161489 1.121903 14 H 2.119721 3.060610 3.363832 2.891713 2.171211 15 H 2.139112 3.355309 3.872222 3.477968 2.165289 6 7 8 9 10 6 C 0.000000 7 H 3.976043 0.000000 8 H 3.490979 2.491603 0.000000 9 H 2.212840 4.327641 2.491613 0.000000 10 H 2.891644 2.696913 4.010443 4.410163 0.000000 11 H 3.477982 2.451649 4.243390 4.960522 1.808165 12 H 2.166076 4.340930 4.992794 4.340898 2.426787 13 H 2.161516 3.728099 4.112145 3.727886 3.088219 14 H 1.125942 4.410199 4.010642 2.697244 2.813418 15 H 1.122885 4.960553 4.243348 2.451481 3.919082 11 12 13 14 15 11 H 0.000000 12 H 2.557621 0.000000 13 H 2.416173 1.807760 0.000000 14 H 3.919101 2.426698 3.088209 0.000000 15 H 4.297206 2.557675 2.416157 1.808156 0.000000 Stoichiometry C6H9(2) Framework group C1[X(C6H9)] Deg. of freedom 39 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 1.211431 0.804044 0.000372 2 6 0 -0.001523 1.475544 -0.082956 3 6 0 -1.213085 0.801529 0.000100 4 6 0 -1.260063 -0.662916 0.182889 5 6 0 0.001372 -1.350371 -0.306402 6 6 0 1.261444 -0.660360 0.182838 7 1 0 -2.165200 1.342950 -0.049056 8 1 0 -0.002648 2.569418 -0.214074 9 1 0 2.162439 1.347327 -0.049671 10 1 0 -1.405738 -0.878422 1.278372 11 1 0 -2.147501 -1.089203 -0.357115 12 1 0 0.002469 -2.417015 0.037816 13 1 0 0.001342 -1.359380 -1.428269 14 1 0 1.407679 -0.875743 1.278270 15 1 0 2.149703 -1.084740 -0.357318 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8798915 4.8678850 2.6315956 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -1.42210 -1.15668 -1.15601 -0.86299 -0.85622 Alpha occ. eigenvalues -- -0.65673 -0.63120 -0.56228 -0.53873 -0.50946 Alpha occ. eigenvalues -- -0.49705 -0.49574 -0.45692 -0.41964 -0.41635 Alpha occ. eigenvalues -- -0.39085 -0.31360 Alpha virt. eigenvalues -- 0.06240 0.13925 0.14295 0.14548 0.15101 Alpha virt. eigenvalues -- 0.15886 0.16444 0.16746 0.17192 0.17814 Alpha virt. eigenvalues -- 0.18019 0.18614 0.18916 0.20291 0.21328 Alpha virt. eigenvalues -- 0.21932 Beta occ. eigenvalues -- -1.41199 -1.15710 -1.13651 -0.85619 -0.84141 Beta occ. eigenvalues -- -0.64854 -0.62808 -0.55551 -0.53410 -0.49988 Beta occ. eigenvalues -- -0.49649 -0.48951 -0.44352 -0.41810 -0.41263 Beta occ. eigenvalues -- -0.37958 Beta virt. eigenvalues -- 0.01772 0.08703 0.14439 0.14458 0.14897 Beta virt. eigenvalues -- 0.16119 0.16472 0.17013 0.17177 0.17855 Beta virt. eigenvalues -- 0.17894 0.18535 0.19130 0.19227 0.20532 Beta virt. eigenvalues -- 0.22116 0.22316 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.173435 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.130281 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.173432 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.129797 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.151521 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.129798 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.875183 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.876250 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.875182 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.909538 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.913811 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.921795 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 1 C 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 13 H 0.916626 0.000000 0.000000 14 H 0.000000 0.909539 0.000000 15 H 0.000000 0.000000 0.913812 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.810861 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 -0.545148 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.810836 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 -0.072995 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.024016 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.072997 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H -0.044180 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.028249 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 -0.044179 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.039315 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.016726 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.004061 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 1 C 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 13 H -0.002476 0.000000 0.000000 14 H 0.000000 0.039303 0.000000 15 H 0.000000 0.000000 0.016730 Mulliken charges and spin densities: 1 2 1 C -0.173435 0.810861 2 C -0.130281 -0.545148 3 C -0.173432 0.810836 4 C -0.129797 -0.072995 5 C -0.151521 0.024016 6 C -0.129798 -0.072997 7 H 0.124817 -0.044180 8 H 0.123750 0.028249 9 H 0.124818 -0.044179 10 H 0.090462 0.039315 11 H 0.086189 0.016726 12 H 0.078205 -0.004061 13 H 0.083374 -0.002476 14 H 0.090461 0.039303 15 H 0.086188 0.016730 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.048616 0.766682 2 C -0.006531 -0.516899 3 C -0.048616 0.766657 4 C 0.046854 -0.016954 5 C 0.010058 0.017479 6 C 0.046851 -0.016965 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= -0.3624 Z= 0.1259 Tot= 0.3836 N-N= 1.383629833922D+02 E-N=-2.335980828808D+02 KE=-2.084961268603D+01 1|1| IMPERIAL COLLEGE-CHWS-279|FOpt|UAM1|ZDO|C6H9(2)|KFL13|14-Dec-2015 |0||# opt freq am1 geom=connectivity integral=grid=ultrafine||Title Ca rd Required||0,2|C,-3.1848300184,-0.8110060132,0.234707147|C,-1.894465 0279,-0.5509818885,-0.2085298108|C,-1.1820560633,0.5554424323,0.235740 5634|C,-1.7704819923,1.5031668198,1.2031033644|C,-3.2878825867,1.49037 90996,1.1796218315|C,-3.8535077484,0.0822495068,1.2017846793|H,-0.1573 865697,0.7422348104,-0.1066581744|H,-1.4233040529,-1.2409993628,-0.926 6088126|H,-3.7326335875,-1.6962231437,-0.1093542078|H,-1.4073988394,1. 2288766873,2.2329973358|H,-1.405500804,2.5438714388,0.9919313028|H,-3. 6794881465,2.0636305758,2.0595329145|H,-3.6437509761,2.0129616659,0.25 28365622|H,-3.7316671015,-0.3563977583,2.2315846444|H,-4.9554215855,0. 1222946297,0.9895276601||Version=EM64W-G09RevD.01|State=2-A|HF=0.01328 41|S2=0.938921|S2-1=0.|S2A=0.75684|RMSD=3.125e-009|RMSF=2.152e-005|Dip ole=-0.0512427,0.0749998,0.1205202|PG=C01 [X(C6H9)]||@ ...THOSE SCIENCES ARE VAIN AND FULL OF ERRORS WHICH ARE NOT BORN FROM EXPERIMENT, THE MOTHER OF CERTAINTY... -- LEONARDO DA VINCI, 1452-1519 Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 14 14:15:54 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UAM1/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,75=-5,116=2,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\reactant1_opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,-3.1848300184,-0.8110060132,0.234707147 C,0,-1.8944650279,-0.5509818885,-0.2085298108 C,0,-1.1820560633,0.5554424323,0.2357405634 C,0,-1.7704819923,1.5031668198,1.2031033644 C,0,-3.2878825867,1.4903790996,1.1796218315 C,0,-3.8535077484,0.0822495068,1.2017846793 H,0,-0.1573865697,0.7422348104,-0.1066581744 H,0,-1.4233040529,-1.2409993628,-0.9266088126 H,0,-3.7326335875,-1.6962231437,-0.1093542078 H,0,-1.4073988394,1.2288766873,2.2329973358 H,0,-1.405500804,2.5438714388,0.9919313028 H,0,-3.6794881465,2.0636305758,2.0595329145 H,0,-3.6437509761,2.0129616659,0.2528365622 H,0,-3.7316671015,-0.3563977583,2.2315846444 H,0,-4.9554215855,0.1222946297,0.9895276601 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3889 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4766 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0964 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3889 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.1017 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4766 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0964 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.5176 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.1259 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.1229 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5176 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.1208 calculate D2E/DX2 analytically ! ! R13 R(5,13) 1.1219 calculate D2E/DX2 analytically ! ! R14 R(6,14) 1.1259 calculate D2E/DX2 analytically ! ! R15 R(6,15) 1.1229 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.0961 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 121.0105 calculate D2E/DX2 analytically ! ! A3 A(6,1,9) 117.8848 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.5731 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.2134 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 119.2131 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.095 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 121.0106 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 117.8845 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 112.5138 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 108.3241 calculate D2E/DX2 analytically ! ! A12 A(3,4,11) 110.0069 calculate D2E/DX2 analytically ! ! A13 A(5,4,10) 109.5434 calculate D2E/DX2 analytically ! ! A14 A(5,4,11) 109.262 calculate D2E/DX2 analytically ! ! A15 A(10,4,11) 107.0367 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 112.3481 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 109.4439 calculate D2E/DX2 analytically ! ! A18 A(4,5,13) 109.0267 calculate D2E/DX2 analytically ! ! A19 A(6,5,12) 109.443 calculate D2E/DX2 analytically ! ! A20 A(6,5,13) 109.028 calculate D2E/DX2 analytically ! ! A21 A(12,5,13) 107.4254 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 112.5167 calculate D2E/DX2 analytically ! ! A23 A(1,6,14) 108.3209 calculate D2E/DX2 analytically ! ! A24 A(1,6,15) 110.0092 calculate D2E/DX2 analytically ! ! A25 A(5,6,14) 109.5418 calculate D2E/DX2 analytically ! ! A26 A(5,6,15) 109.262 calculate D2E/DX2 analytically ! ! A27 A(14,6,15) 107.036 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0616 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.6931 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) -178.9767 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,8) 0.778 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 24.0421 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,14) -97.2031 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,15) 146.1161 calculate D2E/DX2 analytically ! ! D8 D(9,1,6,5) -157.0099 calculate D2E/DX2 analytically ! ! D9 D(9,1,6,14) 81.7449 calculate D2E/DX2 analytically ! ! D10 D(9,1,6,15) -34.9359 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 0.077 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,7) 178.9093 calculate D2E/DX2 analytically ! ! D13 D(8,2,3,4) -179.6778 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,7) -0.8455 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) -24.0708 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,10) 97.1767 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,11) -146.1411 calculate D2E/DX2 analytically ! ! D18 D(7,3,4,5) 157.0614 calculate D2E/DX2 analytically ! ! D19 D(7,3,4,10) -81.6911 calculate D2E/DX2 analytically ! ! D20 D(7,3,4,11) 34.9912 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 46.9697 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 168.7591 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,13) -74.0043 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,6) -73.5789 calculate D2E/DX2 analytically ! ! D25 D(10,4,5,12) 48.2105 calculate D2E/DX2 analytically ! ! D26 D(10,4,5,13) 165.4471 calculate D2E/DX2 analytically ! ! D27 D(11,4,5,6) 169.4606 calculate D2E/DX2 analytically ! ! D28 D(11,4,5,12) -68.75 calculate D2E/DX2 analytically ! ! D29 D(11,4,5,13) 48.4866 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,1) -46.9561 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,14) 73.5892 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,15) -169.452 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -168.746 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,14) -48.2007 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,15) 68.7581 calculate D2E/DX2 analytically ! ! D36 D(13,5,6,1) 74.0171 calculate D2E/DX2 analytically ! ! D37 D(13,5,6,14) -165.4375 calculate D2E/DX2 analytically ! ! D38 D(13,5,6,15) -48.4788 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.184830 -0.811006 0.234707 2 6 0 -1.894465 -0.550982 -0.208530 3 6 0 -1.182056 0.555442 0.235741 4 6 0 -1.770482 1.503167 1.203103 5 6 0 -3.287883 1.490379 1.179622 6 6 0 -3.853508 0.082250 1.201785 7 1 0 -0.157387 0.742235 -0.106658 8 1 0 -1.423304 -1.240999 -0.926609 9 1 0 -3.732634 -1.696223 -0.109354 10 1 0 -1.407399 1.228877 2.232997 11 1 0 -1.405501 2.543871 0.991931 12 1 0 -3.679488 2.063631 2.059533 13 1 0 -3.643751 2.012962 0.252837 14 1 0 -3.731667 -0.356398 2.231585 15 1 0 -4.955422 0.122295 0.989528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388925 0.000000 3 C 2.424518 1.388912 0.000000 4 C 2.879855 2.495517 1.476556 0.000000 5 C 2.489951 2.834737 2.489884 1.517636 0.000000 6 C 1.476575 2.495560 2.879897 2.521508 1.517647 7 H 3.419722 2.168001 1.096392 2.212819 3.466157 8 H 2.153259 1.101705 2.153244 3.490939 3.920879 9 H 1.096392 2.168012 3.419727 3.976013 3.466078 10 H 3.363562 3.060422 2.119747 1.125942 2.171221 11 H 3.872287 3.355341 2.139066 1.122885 2.165279 12 H 3.440670 3.894434 3.440642 2.166078 1.120810 13 H 2.861072 3.137940 2.860873 2.161489 1.121903 14 H 2.119721 3.060610 3.363832 2.891713 2.171211 15 H 2.139112 3.355309 3.872222 3.477968 2.165289 6 7 8 9 10 6 C 0.000000 7 H 3.976043 0.000000 8 H 3.490979 2.491603 0.000000 9 H 2.212840 4.327641 2.491613 0.000000 10 H 2.891644 2.696913 4.010443 4.410163 0.000000 11 H 3.477982 2.451649 4.243390 4.960522 1.808165 12 H 2.166076 4.340930 4.992794 4.340898 2.426787 13 H 2.161516 3.728099 4.112145 3.727886 3.088219 14 H 1.125942 4.410199 4.010642 2.697244 2.813418 15 H 1.122885 4.960553 4.243348 2.451481 3.919082 11 12 13 14 15 11 H 0.000000 12 H 2.557621 0.000000 13 H 2.416173 1.807760 0.000000 14 H 3.919101 2.426698 3.088209 0.000000 15 H 4.297206 2.557675 2.416157 1.808156 0.000000 Stoichiometry C6H9(2) Framework group C1[X(C6H9)] Deg. of freedom 39 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 1.211431 0.804044 0.000372 2 6 0 -0.001523 1.475544 -0.082956 3 6 0 -1.213085 0.801529 0.000100 4 6 0 -1.260063 -0.662916 0.182889 5 6 0 0.001372 -1.350371 -0.306402 6 6 0 1.261444 -0.660360 0.182838 7 1 0 -2.165200 1.342950 -0.049056 8 1 0 -0.002648 2.569418 -0.214074 9 1 0 2.162439 1.347327 -0.049671 10 1 0 -1.405738 -0.878422 1.278372 11 1 0 -2.147501 -1.089203 -0.357115 12 1 0 0.002469 -2.417015 0.037816 13 1 0 0.001342 -1.359380 -1.428269 14 1 0 1.407679 -0.875743 1.278270 15 1 0 2.149703 -1.084740 -0.357318 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8798915 4.8678850 2.6315956 Standard basis: VSTO-6G (5D, 7F) There are 33 symmetry adapted cartesian basis functions of A symmetry. There are 33 symmetry adapted basis functions of A symmetry. 33 basis functions, 198 primitive gaussians, 33 cartesian basis functions 17 alpha electrons 16 beta electrons nuclear repulsion energy 138.3629833922 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 33 RedAO= F EigKep= 0.00D+00 NBF= 33 NBsUse= 33 1.00D-04 EigRej= 0.00D+00 NBFU= 33 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\reactant1_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9389 S= 0.5904 Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=894256. 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(UAM1) = 0.132841214649E-01 A.U. after 2 cycles NFock= 1 Conv=0.43D-09 -V/T= 1.0006 = 0.0000 = 0.0000 = 0.5000 = 0.9389 S= 0.5904 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9389, after 0.7568 Range of M.O.s used for correlation: 1 33 NBasis= 33 NAE= 17 NBE= 16 NFC= 0 NFV= 0 NROrb= 33 NOA= 17 NOB= 16 NVA= 16 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=877854. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 48. LinEq1: Iter= 0 NonCon= 48 RMS=2.74D-01 Max=3.32D+00 NDo= 48 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.65D-02 Max=1.73D-01 NDo= 48 LinEq1: Iter= 2 NonCon= 48 RMS=4.64D-03 Max=6.59D-02 NDo= 48 LinEq1: Iter= 3 NonCon= 48 RMS=9.02D-04 Max=9.85D-03 NDo= 48 LinEq1: Iter= 4 NonCon= 48 RMS=1.38D-04 Max=1.70D-03 NDo= 48 LinEq1: Iter= 5 NonCon= 48 RMS=2.36D-05 Max=1.92D-04 NDo= 48 LinEq1: Iter= 6 NonCon= 47 RMS=2.30D-06 Max=1.05D-05 NDo= 48 LinEq1: Iter= 7 NonCon= 20 RMS=3.02D-07 Max=1.57D-06 NDo= 48 LinEq1: Iter= 8 NonCon= 3 RMS=4.30D-08 Max=1.90D-07 NDo= 48 LinEq1: Iter= 9 NonCon= 0 RMS=7.03D-09 Max=3.21D-08 NDo= 48 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 47.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -1.42210 -1.15668 -1.15601 -0.86299 -0.85622 Alpha occ. eigenvalues -- -0.65673 -0.63120 -0.56228 -0.53873 -0.50946 Alpha occ. eigenvalues -- -0.49705 -0.49574 -0.45692 -0.41964 -0.41635 Alpha occ. eigenvalues -- -0.39085 -0.31360 Alpha virt. eigenvalues -- 0.06240 0.13925 0.14295 0.14548 0.15101 Alpha virt. eigenvalues -- 0.15886 0.16444 0.16746 0.17192 0.17814 Alpha virt. eigenvalues -- 0.18019 0.18614 0.18916 0.20291 0.21328 Alpha virt. eigenvalues -- 0.21932 Beta occ. eigenvalues -- -1.41199 -1.15710 -1.13651 -0.85619 -0.84141 Beta occ. eigenvalues -- -0.64854 -0.62808 -0.55551 -0.53410 -0.49988 Beta occ. eigenvalues -- -0.49649 -0.48951 -0.44352 -0.41810 -0.41263 Beta occ. eigenvalues -- -0.37958 Beta virt. eigenvalues -- 0.01772 0.08703 0.14439 0.14458 0.14897 Beta virt. eigenvalues -- 0.16119 0.16472 0.17013 0.17177 0.17855 Beta virt. eigenvalues -- 0.17894 0.18535 0.19130 0.19227 0.20532 Beta virt. eigenvalues -- 0.22116 0.22316 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.173435 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.130281 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.173432 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.129797 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.151521 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.129798 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.875183 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.876250 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.875182 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.909538 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.913811 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.921795 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 1 C 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 13 H 0.916626 0.000000 0.000000 14 H 0.000000 0.909539 0.000000 15 H 0.000000 0.000000 0.913812 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.810861 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 -0.545148 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.810836 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 -0.072995 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.024016 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.072997 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H -0.044180 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.028249 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 -0.044179 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.039315 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.016726 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.004061 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 1 C 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 13 H -0.002476 0.000000 0.000000 14 H 0.000000 0.039303 0.000000 15 H 0.000000 0.000000 0.016730 Mulliken charges and spin densities: 1 2 1 C -0.173435 0.810861 2 C -0.130281 -0.545148 3 C -0.173432 0.810836 4 C -0.129797 -0.072995 5 C -0.151521 0.024016 6 C -0.129798 -0.072997 7 H 0.124817 -0.044180 8 H 0.123750 0.028249 9 H 0.124818 -0.044179 10 H 0.090462 0.039315 11 H 0.086189 0.016726 12 H 0.078205 -0.004061 13 H 0.083374 -0.002476 14 H 0.090461 0.039303 15 H 0.086188 0.016730 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.048616 0.766682 2 C -0.006531 -0.516899 3 C -0.048616 0.766657 4 C 0.046854 -0.016954 5 C 0.010058 0.017479 6 C 0.046851 -0.016965 APT charges: 1 1 C -0.137199 2 C -0.063331 3 C -0.137202 4 C -0.044600 5 C -0.026373 6 C -0.044607 7 H 0.101173 8 H 0.096809 9 H 0.101174 10 H 0.028715 11 H 0.029707 12 H 0.016089 13 H 0.021219 14 H 0.028726 15 H 0.029701 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.036024 2 C 0.033478 3 C -0.036029 4 C 0.013822 5 C 0.010934 6 C 0.013820 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= -0.3624 Z= 0.1259 Tot= 0.3836 N-N= 1.383629833922D+02 E-N=-2.335980828789D+02 KE=-2.084961268652D+01 Exact polarizability: 63.599 0.015 49.173 0.005 -2.839 30.592 Approx polarizability: 41.059 0.010 31.276 0.004 -2.092 20.145 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -6.8847 -1.8615 -0.6313 -0.0043 1.5251 3.0184 Low frequencies --- 167.1828 203.9278 367.0035 Diagonal vibrational polarizability: 0.5302060 0.2612909 4.7612685 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 167.1827 203.9278 367.0035 Red. masses -- 1.8452 1.6702 1.9883 Frc consts -- 0.0304 0.0409 0.1578 IR Inten -- 0.2768 0.0827 0.2569 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.16 0.00 -0.02 0.01 0.00 -0.01 -0.13 2 6 -0.01 0.00 0.00 0.00 -0.03 -0.08 0.00 0.04 0.22 3 6 -0.02 -0.01 -0.16 0.00 -0.02 0.01 0.00 -0.01 -0.13 4 6 0.03 0.02 0.11 0.05 -0.01 0.10 0.03 0.01 0.02 5 6 -0.03 0.00 0.00 0.00 0.07 -0.14 0.00 -0.03 -0.01 6 6 0.03 -0.02 -0.11 -0.05 -0.01 0.10 -0.03 0.00 0.02 7 1 -0.02 -0.04 -0.42 -0.01 -0.03 -0.02 -0.01 -0.06 -0.44 8 1 0.01 0.00 0.00 0.00 -0.04 -0.20 0.00 0.07 0.52 9 1 -0.02 0.04 0.42 0.01 -0.03 -0.02 0.01 -0.06 -0.44 10 1 0.24 0.22 0.18 0.31 0.03 0.15 0.19 0.17 0.08 11 1 -0.05 -0.10 0.35 -0.05 -0.08 0.32 -0.03 -0.10 0.20 12 1 -0.02 0.00 0.00 0.00 -0.03 -0.47 0.00 -0.02 0.02 13 1 -0.13 0.00 0.00 0.00 0.43 -0.15 0.00 -0.05 0.00 14 1 0.24 -0.22 -0.18 -0.31 0.03 0.15 -0.19 0.17 0.08 15 1 -0.05 0.10 -0.35 0.05 -0.08 0.32 0.03 -0.10 0.20 4 5 6 A A A Frequencies -- 507.9782 540.3612 679.2032 Red. masses -- 2.4461 4.2020 1.2824 Frc consts -- 0.3719 0.7229 0.3486 IR Inten -- 3.7049 0.0016 62.8483 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.03 0.04 0.19 0.19 0.01 -0.05 0.00 0.06 2 6 0.00 0.15 -0.04 0.12 0.00 0.00 0.00 0.08 0.01 3 6 0.08 0.03 0.04 0.19 -0.18 -0.01 0.05 0.00 0.06 4 6 0.14 0.01 -0.03 -0.16 -0.17 0.07 0.03 -0.01 0.02 5 6 0.00 -0.20 -0.07 -0.13 0.00 0.00 0.00 -0.04 -0.01 6 6 -0.14 0.01 -0.03 -0.16 0.17 -0.07 -0.03 -0.01 0.02 7 1 0.02 -0.05 0.29 0.23 -0.13 -0.27 0.02 -0.11 -0.55 8 1 0.00 0.15 -0.03 -0.13 0.00 0.00 0.00 0.03 -0.39 9 1 -0.02 -0.05 0.29 0.23 0.13 0.27 -0.02 -0.11 -0.55 10 1 0.35 0.06 0.02 -0.29 -0.23 0.03 -0.12 -0.16 -0.04 11 1 0.00 0.06 0.17 -0.17 -0.02 -0.03 0.06 0.12 -0.16 12 1 0.00 -0.11 0.23 0.13 0.00 0.00 0.00 -0.07 -0.11 13 1 0.00 -0.54 -0.05 -0.24 0.00 0.00 0.00 0.06 -0.01 14 1 -0.35 0.06 0.02 -0.29 0.23 -0.03 0.12 -0.16 -0.04 15 1 0.00 0.06 0.17 -0.17 0.01 0.03 -0.06 0.12 -0.16 7 8 9 A A A Frequencies -- 744.6395 754.6947 901.1263 Red. masses -- 1.3040 1.6888 1.5622 Frc consts -- 0.4260 0.5667 0.7474 IR Inten -- 0.0080 12.2007 0.5566 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.09 0.09 0.03 0.07 -0.01 0.00 0.09 2 6 -0.02 0.00 0.00 0.00 -0.14 0.03 -0.02 0.00 0.00 3 6 -0.02 0.04 0.09 -0.09 0.03 0.07 -0.01 0.00 -0.09 4 6 0.03 0.02 0.04 -0.02 0.04 -0.05 0.04 0.02 0.12 5 6 0.02 0.00 0.00 0.00 0.03 -0.07 0.01 0.00 0.00 6 6 0.03 -0.02 -0.04 0.02 0.04 -0.05 0.04 -0.02 -0.12 7 1 -0.04 -0.06 -0.61 -0.04 0.08 -0.28 -0.04 -0.01 0.26 8 1 0.02 0.00 0.00 0.00 -0.17 -0.34 0.02 0.00 0.00 9 1 -0.04 0.06 0.61 0.04 0.08 -0.28 -0.04 0.01 -0.26 10 1 -0.15 -0.16 -0.03 0.26 0.03 0.00 -0.43 -0.09 0.00 11 1 0.10 0.12 -0.18 -0.10 -0.04 0.17 0.23 0.11 -0.31 12 1 0.00 0.00 0.00 0.00 0.17 0.40 0.11 0.00 0.00 13 1 -0.03 0.00 0.00 0.00 -0.47 -0.04 -0.31 0.00 0.00 14 1 -0.15 0.16 0.03 -0.26 0.03 0.00 -0.43 0.09 0.00 15 1 0.10 -0.12 0.18 0.10 -0.04 0.17 0.23 -0.11 0.31 10 11 12 A A A Frequencies -- 910.1368 982.7122 1014.7670 Red. masses -- 1.4417 3.0007 2.0992 Frc consts -- 0.7036 1.7073 1.2736 IR Inten -- 0.8400 0.8142 1.8629 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.07 -0.14 -0.09 0.00 -0.01 -0.05 -0.06 2 6 0.00 -0.03 -0.17 0.00 0.18 -0.01 0.00 -0.05 0.03 3 6 0.00 0.01 0.07 0.14 -0.09 0.00 0.01 -0.05 -0.06 4 6 0.00 0.00 0.01 -0.15 -0.07 -0.01 0.14 0.02 0.07 5 6 0.00 0.01 -0.02 0.00 0.18 -0.05 0.00 0.18 -0.05 6 6 0.00 0.00 0.01 0.15 -0.07 -0.01 -0.14 0.02 0.07 7 1 0.00 -0.02 -0.24 0.12 -0.10 0.03 -0.07 -0.18 0.11 8 1 0.00 0.10 0.90 0.00 0.16 -0.06 0.00 -0.05 0.00 9 1 0.00 -0.02 -0.24 -0.12 -0.10 0.03 0.07 -0.18 0.11 10 1 0.02 -0.07 0.00 0.09 -0.10 0.03 -0.05 -0.30 -0.03 11 1 0.00 0.04 -0.01 -0.28 -0.10 0.26 0.28 0.07 -0.25 12 1 0.00 0.04 0.08 0.00 0.32 0.46 0.00 0.29 0.40 13 1 0.00 -0.09 -0.01 0.00 -0.27 -0.02 0.00 -0.28 -0.03 14 1 -0.02 -0.07 0.00 -0.09 -0.10 0.03 0.05 -0.30 -0.03 15 1 0.00 0.04 -0.01 0.28 -0.10 0.26 -0.28 0.07 -0.25 13 14 15 A A A Frequencies -- 1061.3569 1071.2173 1115.6042 Red. masses -- 1.5139 1.5644 1.0964 Frc consts -- 1.0048 1.0577 0.8040 IR Inten -- 1.5384 3.3927 2.4087 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.07 0.01 0.00 0.02 -0.06 0.02 0.02 -0.05 2 6 -0.07 0.00 0.00 0.00 -0.03 0.02 0.00 0.00 0.00 3 6 0.05 -0.07 -0.01 0.00 0.02 -0.06 0.02 -0.02 0.05 4 6 0.07 0.07 -0.02 -0.06 0.02 0.09 0.00 0.02 -0.02 5 6 -0.08 0.00 0.00 0.00 -0.09 -0.09 0.00 0.00 0.00 6 6 0.07 -0.07 0.02 0.06 0.02 0.09 0.00 -0.02 0.02 7 1 -0.07 -0.28 0.04 0.11 0.23 0.05 0.00 -0.06 -0.04 8 1 -0.45 0.00 0.00 0.00 -0.03 0.04 -0.20 0.00 0.00 9 1 -0.07 0.28 -0.04 -0.11 0.23 0.05 0.00 0.06 0.04 10 1 0.06 -0.01 -0.02 -0.06 -0.33 0.00 -0.24 0.52 0.05 11 1 -0.05 0.30 -0.05 -0.23 0.47 0.00 0.17 -0.31 -0.03 12 1 -0.61 0.00 0.00 0.00 -0.05 -0.01 -0.05 0.00 0.00 13 1 0.10 0.00 0.00 0.00 -0.21 -0.06 -0.18 0.00 0.00 14 1 0.06 0.01 0.02 0.06 -0.33 0.00 -0.24 -0.52 -0.05 15 1 -0.05 -0.30 0.05 0.23 0.47 0.00 0.17 0.31 0.03 16 17 18 A A A Frequencies -- 1138.8698 1167.0909 1200.0037 Red. masses -- 2.3378 1.0909 1.1975 Frc consts -- 1.7865 0.8755 1.0160 IR Inten -- 0.0932 0.2937 0.2268 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.10 -0.03 0.02 -0.01 -0.01 -0.02 0.01 0.01 2 6 0.00 0.16 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 3 6 -0.15 0.10 -0.03 0.02 0.01 0.01 0.02 0.01 0.01 4 6 -0.04 -0.09 0.05 0.02 0.01 -0.05 -0.01 -0.01 0.05 5 6 0.00 -0.03 -0.03 -0.02 0.00 0.00 0.01 -0.01 -0.10 6 6 0.04 -0.09 0.05 0.02 -0.01 0.05 0.00 -0.02 0.05 7 1 -0.28 -0.13 0.04 -0.10 -0.20 0.00 0.27 0.44 -0.04 8 1 0.00 0.16 0.00 -0.05 0.00 0.00 -0.11 0.00 0.00 9 1 0.28 -0.13 0.05 -0.10 0.20 0.00 -0.20 0.31 -0.03 10 1 -0.01 -0.40 -0.02 0.06 0.11 -0.02 -0.25 0.20 0.05 11 1 0.11 -0.37 0.01 -0.15 0.27 0.03 0.21 -0.30 -0.07 12 1 0.00 -0.03 0.01 0.65 0.00 0.00 0.04 0.02 0.03 13 1 0.00 -0.17 -0.02 -0.49 0.00 0.00 0.01 -0.21 -0.09 14 1 0.01 -0.40 -0.02 0.06 -0.11 0.02 0.26 0.20 0.05 15 1 -0.11 -0.37 0.01 -0.15 -0.27 -0.03 -0.22 -0.33 -0.07 19 20 21 A A A Frequencies -- 1200.0372 1215.5055 1247.3989 Red. masses -- 1.0892 1.2017 1.1234 Frc consts -- 0.9242 1.0461 1.0299 IR Inten -- 0.0103 0.1526 0.4247 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.02 0.01 -0.01 0.01 -0.01 0.00 2 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 3 6 0.00 0.01 0.00 0.02 0.01 -0.01 0.01 0.01 0.00 4 6 0.02 -0.03 -0.01 0.03 -0.02 -0.04 -0.04 0.00 0.04 5 6 -0.06 0.00 -0.01 0.00 0.03 0.10 0.05 0.00 0.00 6 6 0.02 0.03 0.02 -0.03 -0.02 -0.04 -0.04 0.00 -0.04 7 1 -0.19 -0.33 0.03 0.24 0.39 -0.04 -0.08 -0.15 0.02 8 1 0.70 0.00 0.00 0.00 0.00 0.00 0.08 0.00 0.00 9 1 -0.26 0.44 -0.04 -0.24 0.39 -0.04 -0.08 0.15 -0.02 10 1 -0.06 0.03 0.00 0.32 -0.36 -0.06 -0.20 0.25 0.07 11 1 0.06 -0.15 0.00 0.07 -0.12 -0.01 -0.14 0.23 0.04 12 1 -0.23 0.00 0.00 0.00 -0.01 -0.02 0.22 0.00 0.00 13 1 -0.06 -0.03 -0.01 0.00 0.17 0.09 0.72 0.00 0.00 14 1 0.02 0.03 0.02 -0.32 -0.36 -0.06 -0.19 -0.25 -0.07 15 1 0.00 0.05 -0.02 -0.07 -0.12 -0.01 -0.14 -0.23 -0.04 22 23 24 A A A Frequencies -- 1345.0824 1380.6490 1388.1094 Red. masses -- 1.2959 1.1086 1.1602 Frc consts -- 1.3814 1.2450 1.3172 IR Inten -- 0.0018 1.4419 1.3497 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 2 6 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 3 6 0.03 0.07 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 4 6 -0.04 0.05 0.01 0.04 0.02 -0.03 -0.06 -0.05 0.03 5 6 -0.02 0.00 0.00 0.06 0.00 0.00 0.00 0.00 -0.01 6 6 -0.04 -0.05 -0.01 0.04 -0.02 0.03 0.06 -0.05 0.03 7 1 -0.20 -0.33 0.05 0.00 0.02 -0.01 -0.01 0.00 0.00 8 1 -0.48 0.00 0.00 -0.02 0.00 0.00 0.00 0.02 0.00 9 1 -0.20 0.33 -0.05 0.00 -0.02 0.01 0.01 0.00 0.00 10 1 0.03 -0.26 -0.04 -0.43 -0.16 -0.10 0.41 0.24 0.12 11 1 0.10 -0.31 0.06 -0.24 -0.05 0.45 0.17 0.15 -0.45 12 1 0.24 0.00 0.00 -0.12 0.00 0.00 0.00 0.01 0.02 13 1 0.18 0.00 0.00 -0.12 0.00 0.00 0.00 -0.03 0.00 14 1 0.03 0.26 0.04 -0.43 0.16 0.10 -0.41 0.24 0.12 15 1 0.10 0.31 -0.06 -0.24 0.05 -0.45 -0.17 0.15 -0.45 25 26 27 A A A Frequencies -- 1402.1848 1410.0647 1433.8810 Red. masses -- 1.1269 3.0924 2.3933 Frc consts -- 1.3054 3.6227 2.8992 IR Inten -- 0.4256 0.0804 0.3865 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 0.02 0.01 0.00 -0.08 -0.03 0.00 2 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 -0.05 0.01 3 6 -0.02 0.01 0.00 0.02 -0.01 0.00 0.08 -0.03 0.00 4 6 0.02 -0.03 0.00 -0.16 0.06 0.03 -0.11 0.19 0.03 5 6 0.00 -0.07 -0.06 0.36 0.00 0.00 0.00 -0.13 -0.05 6 6 -0.02 -0.03 0.00 -0.16 -0.06 -0.03 0.11 0.19 0.03 7 1 0.00 0.05 -0.01 -0.11 -0.22 0.03 -0.06 -0.24 0.04 8 1 0.00 0.01 0.00 0.05 0.00 0.00 0.00 -0.05 0.01 9 1 0.00 0.05 -0.01 -0.11 0.22 -0.03 0.06 -0.24 0.04 10 1 -0.04 0.04 0.00 0.18 0.03 0.05 0.18 -0.27 -0.03 11 1 -0.02 0.05 0.00 -0.08 0.10 -0.07 0.25 -0.40 -0.10 12 1 0.00 0.20 0.69 -0.51 0.00 0.00 0.00 -0.04 0.10 13 1 0.00 0.68 -0.03 -0.55 0.00 0.00 0.00 0.20 -0.03 14 1 0.04 0.04 0.00 0.18 -0.03 -0.04 -0.18 -0.27 -0.03 15 1 0.02 0.05 0.00 -0.08 -0.10 0.07 -0.25 -0.41 -0.10 28 29 30 A A A Frequencies -- 1451.6761 1517.7705 1594.1279 Red. masses -- 2.7114 9.3922 7.0598 Frc consts -- 3.3665 12.7476 10.5703 IR Inten -- 0.3855 0.6628 0.8090 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.12 0.01 -0.29 0.32 -0.04 -0.26 0.36 -0.04 2 6 0.20 0.00 0.00 0.55 0.00 0.00 0.00 -0.30 0.04 3 6 -0.07 0.12 -0.01 -0.29 -0.32 0.04 0.26 0.36 -0.04 4 6 0.04 -0.19 0.00 0.01 0.19 -0.01 -0.02 -0.17 0.01 5 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.04 0.00 6 6 0.04 0.19 0.00 0.01 -0.19 0.01 0.02 -0.17 0.01 7 1 -0.16 -0.07 0.00 -0.11 -0.06 0.00 -0.13 -0.38 0.05 8 1 -0.57 0.00 0.00 0.09 0.00 0.00 0.00 -0.26 0.03 9 1 -0.16 0.07 0.00 -0.11 0.06 0.00 0.13 -0.38 0.05 10 1 -0.04 0.21 0.06 0.01 0.02 -0.01 0.00 -0.04 0.01 11 1 -0.13 0.27 -0.06 0.00 0.17 -0.05 -0.01 -0.12 0.04 12 1 -0.40 0.00 0.00 0.35 0.00 0.00 0.00 0.04 0.09 13 1 -0.14 0.00 0.00 0.12 0.00 0.00 0.00 0.00 0.00 14 1 -0.03 -0.21 -0.06 0.01 -0.02 0.01 0.00 -0.04 0.01 15 1 -0.13 -0.27 0.06 0.00 -0.17 0.05 0.01 -0.12 0.04 31 32 33 A A A Frequencies -- 2993.7279 2998.3305 3030.3420 Red. masses -- 1.0843 1.0880 1.0946 Frc consts -- 5.7254 5.7626 5.9223 IR Inten -- 1.4264 0.0259 1.5094 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 0.00 0.05 -0.02 0.00 -0.06 0.01 0.00 0.02 5 6 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 -0.05 0.07 6 6 -0.02 0.00 0.05 -0.02 0.00 0.06 -0.01 0.00 0.02 7 1 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 10 1 0.08 0.12 -0.54 -0.09 -0.12 0.56 0.03 0.03 -0.16 11 1 -0.29 -0.14 -0.15 0.32 0.16 0.17 -0.16 -0.08 -0.09 12 1 0.00 -0.18 0.05 0.00 0.00 0.00 0.00 0.61 -0.17 13 1 0.00 0.01 0.31 -0.01 0.00 0.00 0.00 -0.03 -0.67 14 1 -0.08 0.12 -0.54 -0.09 0.12 -0.56 -0.03 0.03 -0.16 15 1 0.29 -0.14 -0.15 0.32 -0.16 -0.17 0.16 -0.08 -0.09 34 35 36 A A A Frequencies -- 3078.0910 3078.4000 3096.6805 Red. masses -- 1.0491 1.0507 1.0495 Frc consts -- 5.8564 5.8664 5.9295 IR Inten -- 2.4346 1.2697 0.3685 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.04 0.02 -0.01 -0.04 -0.02 0.01 0.01 0.00 -0.01 5 6 0.01 0.00 0.00 0.00 -0.01 0.01 0.00 -0.05 -0.03 6 6 0.04 -0.02 0.01 0.04 -0.02 0.01 -0.01 0.00 -0.01 7 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 10 1 -0.03 -0.07 0.40 0.03 0.07 -0.39 -0.01 -0.01 0.08 11 1 -0.45 -0.22 -0.29 0.45 0.21 0.29 -0.02 -0.01 -0.02 12 1 0.00 0.00 0.00 0.00 0.13 -0.04 0.00 0.69 -0.25 13 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.67 14 1 -0.03 0.07 -0.39 -0.03 0.07 -0.39 0.01 -0.01 0.08 15 1 -0.45 0.21 0.29 -0.45 0.21 0.29 0.02 -0.01 -0.02 37 38 39 A A A Frequencies -- 3174.7315 3199.8303 3205.7342 Red. masses -- 1.0763 1.0757 1.0830 Frc consts -- 6.3916 6.4894 6.5572 IR Inten -- 11.7660 38.6101 6.9466 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.05 -0.03 0.00 0.05 0.03 0.00 2 6 0.00 -0.08 0.01 0.00 0.00 0.00 0.00 0.02 0.00 3 6 -0.01 0.00 0.00 -0.05 0.03 0.00 -0.05 0.03 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.13 -0.08 0.01 0.61 -0.35 0.03 0.60 -0.34 0.03 8 1 0.00 0.97 -0.12 0.00 0.00 0.00 0.00 -0.21 0.03 9 1 -0.13 -0.08 0.01 0.61 0.35 -0.03 -0.60 -0.34 0.03 10 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 11 1 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.01 0.01 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 15 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 81.07043 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 369.83224 370.74442 685.79731 X 1.00000 0.00133 -0.00001 Y -0.00133 0.99999 -0.00340 Z 0.00001 0.00340 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.23420 0.23362 0.12630 Rotational constants (GHZ): 4.87989 4.86789 2.63160 Zero-point vibrational energy 352720.3 (Joules/Mol) 84.30218 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 240.54 293.41 528.04 730.87 777.46 (Kelvin) 977.22 1071.37 1085.84 1296.52 1309.48 1413.90 1460.02 1527.05 1541.24 1605.10 1638.58 1679.18 1726.54 1726.58 1748.84 1794.73 1935.27 1986.44 1997.18 2017.43 2028.77 2063.03 2088.64 2183.73 2293.59 4307.30 4313.92 4359.98 4428.68 4429.13 4455.43 4567.72 4603.84 4612.33 Zero-point correction= 0.134344 (Hartree/Particle) Thermal correction to Energy= 0.139836 Thermal correction to Enthalpy= 0.140780 Thermal correction to Gibbs Free Energy= 0.105015 Sum of electronic and zero-point Energies= 0.147628 Sum of electronic and thermal Energies= 0.153120 Sum of electronic and thermal Enthalpies= 0.154064 Sum of electronic and thermal Free Energies= 0.118299 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 87.748 20.708 75.275 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 26.045 Vibrational 85.971 14.747 8.760 Vibration 1 0.624 1.883 2.467 Vibration 2 0.640 1.834 2.097 Vibration 3 0.740 1.540 1.092 Vibration 4 0.863 1.232 0.638 Vibration 5 0.895 1.161 0.565 Q Log10(Q) Ln(Q) Total Bot 0.497360D-48 -48.303329 -111.222526 Total V=0 0.309401D+14 13.490522 31.063076 Vib (Bot) 0.789602D-61 -61.102592 -140.693917 Vib (Bot) 1 0.120652D+01 0.081536 0.187743 Vib (Bot) 2 0.976294D+00 -0.010420 -0.023992 Vib (Bot) 3 0.497081D+00 -0.303573 -0.699003 Vib (Bot) 4 0.321246D+00 -0.493163 -1.135549 Vib (Bot) 5 0.293102D+00 -0.532982 -1.227235 Vib (V=0) 0.491201D+01 0.691260 1.591684 Vib (V=0) 1 0.180602D+01 0.256724 0.591128 Vib (V=0) 2 0.159688D+01 0.203273 0.468053 Vib (V=0) 3 0.120505D+01 0.081004 0.186517 Vib (V=0) 4 0.109431D+01 0.039138 0.090120 Vib (V=0) 5 0.107958D+01 0.033253 0.076569 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.286912D+08 7.457749 17.172101 Rotational 0.109770D+06 5.040484 11.606143 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020522 0.000026359 -0.000054272 2 6 -0.000017573 0.000007219 0.000043416 3 6 0.000030519 -0.000025415 0.000011867 4 6 0.000037950 0.000017319 0.000005741 5 6 0.000000177 -0.000010836 0.000036014 6 6 -0.000009564 -0.000046147 0.000017002 7 1 -0.000007650 0.000025917 0.000008655 8 1 -0.000002086 0.000001277 -0.000010719 9 1 -0.000006522 -0.000001965 0.000037873 10 1 0.000016886 -0.000003676 -0.000021709 11 1 0.000014714 0.000009765 -0.000000715 12 1 -0.000005638 0.000008375 -0.000005932 13 1 -0.000015281 0.000019821 -0.000043936 14 1 -0.000003960 -0.000016586 -0.000019067 15 1 -0.000011450 -0.000011425 -0.000004217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054272 RMS 0.000021520 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000058140 RMS 0.000015708 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00229 0.00234 0.00777 0.01358 0.01667 Eigenvalues --- 0.02056 0.03346 0.03464 0.03762 0.04066 Eigenvalues --- 0.04181 0.04835 0.07098 0.07756 0.08404 Eigenvalues --- 0.08436 0.09209 0.10184 0.10669 0.11284 Eigenvalues --- 0.11545 0.16770 0.17029 0.18594 0.31649 Eigenvalues --- 0.31686 0.32145 0.32198 0.32242 0.34518 Eigenvalues --- 0.35523 0.35902 0.36805 0.38302 0.42927 Eigenvalues --- 0.43186 0.45077 0.49948 0.66872 Angle between quadratic step and forces= 64.90 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019871 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62469 0.00001 0.00000 -0.00002 -0.00002 2.62467 R2 2.79032 -0.00003 0.00000 -0.00003 -0.00003 2.79030 R3 2.07188 -0.00001 0.00000 -0.00002 -0.00002 2.07186 R4 2.62466 0.00002 0.00000 0.00001 0.00001 2.62467 R5 2.08192 0.00001 0.00000 0.00003 0.00003 2.08195 R6 2.79029 -0.00002 0.00000 0.00001 0.00001 2.79030 R7 2.07188 -0.00001 0.00000 -0.00002 -0.00002 2.07186 R8 2.86792 0.00006 0.00000 0.00010 0.00010 2.86801 R9 2.12772 -0.00001 0.00000 -0.00005 -0.00005 2.12767 R10 2.12195 0.00001 0.00000 0.00003 0.00003 2.12198 R11 2.86794 0.00005 0.00000 0.00008 0.00008 2.86801 R12 2.11802 0.00000 0.00000 -0.00003 -0.00003 2.11800 R13 2.12009 0.00005 0.00000 0.00017 0.00017 2.12026 R14 2.12772 -0.00001 0.00000 -0.00005 -0.00005 2.12767 R15 2.12195 0.00001 0.00000 0.00003 0.00003 2.12198 A1 2.11353 0.00000 0.00000 -0.00003 -0.00003 2.11349 A2 2.11203 0.00003 0.00000 0.00023 0.00023 2.11226 A3 2.05748 -0.00003 0.00000 -0.00021 -0.00021 2.05727 A4 2.12185 0.00003 0.00000 0.00011 0.00011 2.12197 A5 2.08067 -0.00001 0.00000 -0.00006 -0.00006 2.08061 A6 2.08066 -0.00001 0.00000 -0.00005 -0.00005 2.08061 A7 2.11351 -0.00001 0.00000 -0.00001 -0.00001 2.11349 A8 2.11203 0.00003 0.00000 0.00023 0.00023 2.11226 A9 2.05747 -0.00002 0.00000 -0.00021 -0.00021 2.05727 A10 1.96374 -0.00002 0.00000 -0.00008 -0.00008 1.96366 A11 1.89061 -0.00001 0.00000 -0.00015 -0.00015 1.89046 A12 1.91998 0.00000 0.00000 0.00000 0.00000 1.91998 A13 1.91189 0.00002 0.00000 0.00020 0.00020 1.91209 A14 1.90698 0.00001 0.00000 0.00007 0.00007 1.90705 A15 1.86814 -0.00001 0.00000 -0.00003 -0.00003 1.86811 A16 1.96084 0.00001 0.00000 0.00011 0.00011 1.96095 A17 1.91016 0.00000 0.00000 0.00008 0.00008 1.91024 A18 1.90287 0.00000 0.00000 -0.00012 -0.00012 1.90276 A19 1.91014 0.00000 0.00000 0.00010 0.00010 1.91024 A20 1.90290 -0.00001 0.00000 -0.00014 -0.00014 1.90276 A21 1.87493 0.00000 0.00000 -0.00003 -0.00003 1.87489 A22 1.96379 -0.00002 0.00000 -0.00013 -0.00013 1.96366 A23 1.89056 -0.00001 0.00000 -0.00010 -0.00010 1.89046 A24 1.92002 0.00000 0.00000 -0.00004 -0.00004 1.91998 A25 1.91187 0.00002 0.00000 0.00023 0.00023 1.91209 A26 1.90698 0.00002 0.00000 0.00007 0.00007 1.90705 A27 1.86813 -0.00001 0.00000 -0.00002 -0.00002 1.86811 D1 -0.00108 -0.00001 0.00000 -0.00019 -0.00019 -0.00126 D2 3.13624 0.00000 0.00000 0.00003 0.00003 3.13627 D3 -3.12373 0.00000 0.00000 0.00086 0.00086 -3.12287 D4 0.01358 0.00001 0.00000 0.00108 0.00108 0.01466 D5 0.41961 0.00000 0.00000 0.00027 0.00027 0.41988 D6 -1.69651 0.00000 0.00000 0.00013 0.00013 -1.69638 D7 2.55021 0.00001 0.00000 0.00023 0.00023 2.55044 D8 -2.74034 -0.00001 0.00000 -0.00074 -0.00074 -2.74108 D9 1.42672 -0.00002 0.00000 -0.00088 -0.00088 1.42584 D10 -0.60975 0.00000 0.00000 -0.00078 -0.00078 -0.61053 D11 0.00134 0.00000 0.00000 -0.00008 -0.00008 0.00126 D12 3.12256 0.00001 0.00000 0.00032 0.00032 3.12287 D13 -3.13597 -0.00001 0.00000 -0.00030 -0.00030 -3.13627 D14 -0.01476 0.00000 0.00000 0.00010 0.00010 -0.01466 D15 -0.42012 0.00001 0.00000 0.00023 0.00023 -0.41988 D16 1.69605 0.00002 0.00000 0.00033 0.00033 1.69638 D17 -2.55064 0.00000 0.00000 0.00020 0.00020 -2.55044 D18 2.74124 0.00000 0.00000 -0.00016 -0.00016 2.74108 D19 -1.42578 0.00001 0.00000 -0.00006 -0.00006 -1.42584 D20 0.61071 -0.00001 0.00000 -0.00019 -0.00019 0.61053 D21 0.81978 -0.00001 0.00000 -0.00005 -0.00005 0.81972 D22 2.94540 0.00000 0.00000 0.00020 0.00020 2.94560 D23 -1.29162 0.00000 0.00000 0.00014 0.00014 -1.29148 D24 -1.28419 0.00001 0.00000 0.00005 0.00005 -1.28414 D25 0.84143 0.00001 0.00000 0.00031 0.00031 0.84174 D26 2.88760 0.00001 0.00000 0.00024 0.00024 2.88784 D27 2.95765 -0.00001 0.00000 -0.00006 -0.00006 2.95759 D28 -1.19991 0.00000 0.00000 0.00019 0.00019 -1.19972 D29 0.84625 0.00000 0.00000 0.00013 0.00013 0.84638 D30 -0.81954 0.00000 0.00000 -0.00018 -0.00018 -0.81972 D31 1.28437 -0.00001 0.00000 -0.00023 -0.00023 1.28414 D32 -2.95750 0.00001 0.00000 -0.00009 -0.00009 -2.95759 D33 -2.94517 0.00000 0.00000 -0.00043 -0.00043 -2.94560 D34 -0.84126 -0.00001 0.00000 -0.00048 -0.00048 -0.84174 D35 1.20006 0.00000 0.00000 -0.00033 -0.00033 1.19972 D36 1.29184 0.00000 0.00000 -0.00036 -0.00036 1.29148 D37 -2.88743 -0.00001 0.00000 -0.00041 -0.00041 -2.88784 D38 -0.84611 0.00001 0.00000 -0.00027 -0.00027 -0.84638 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000793 0.001800 YES RMS Displacement 0.000199 0.001200 YES Predicted change in Energy=-7.442047D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3889 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4766 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0964 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3889 -DE/DX = 0.0 ! ! R5 R(2,8) 1.1017 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4766 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0964 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5176 -DE/DX = 0.0001 ! ! R9 R(4,10) 1.1259 -DE/DX = 0.0 ! ! R10 R(4,11) 1.1229 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5176 -DE/DX = 0.0001 ! ! R12 R(5,12) 1.1208 -DE/DX = 0.0 ! ! R13 R(5,13) 1.1219 -DE/DX = 0.0001 ! ! R14 R(6,14) 1.1259 -DE/DX = 0.0 ! ! R15 R(6,15) 1.1229 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.0961 -DE/DX = 0.0 ! ! A2 A(2,1,9) 121.0105 -DE/DX = 0.0 ! ! A3 A(6,1,9) 117.8848 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.5731 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.2134 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.2131 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.095 -DE/DX = 0.0 ! ! A8 A(2,3,7) 121.0106 -DE/DX = 0.0 ! ! A9 A(4,3,7) 117.8845 -DE/DX = 0.0 ! ! A10 A(3,4,5) 112.5138 -DE/DX = 0.0 ! ! A11 A(3,4,10) 108.3241 -DE/DX = 0.0 ! ! A12 A(3,4,11) 110.0069 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.5434 -DE/DX = 0.0 ! ! A14 A(5,4,11) 109.262 -DE/DX = 0.0 ! ! A15 A(10,4,11) 107.0367 -DE/DX = 0.0 ! ! A16 A(4,5,6) 112.3481 -DE/DX = 0.0 ! ! A17 A(4,5,12) 109.4439 -DE/DX = 0.0 ! ! A18 A(4,5,13) 109.0267 -DE/DX = 0.0 ! ! A19 A(6,5,12) 109.443 -DE/DX = 0.0 ! ! A20 A(6,5,13) 109.028 -DE/DX = 0.0 ! ! A21 A(12,5,13) 107.4254 -DE/DX = 0.0 ! ! A22 A(1,6,5) 112.5167 -DE/DX = 0.0 ! ! A23 A(1,6,14) 108.3209 -DE/DX = 0.0 ! ! A24 A(1,6,15) 110.0092 -DE/DX = 0.0 ! ! A25 A(5,6,14) 109.5418 -DE/DX = 0.0 ! ! A26 A(5,6,15) 109.262 -DE/DX = 0.0 ! ! A27 A(14,6,15) 107.036 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0616 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.6931 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -178.9767 -DE/DX = 0.0 ! ! D4 D(9,1,2,8) 0.778 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 24.0421 -DE/DX = 0.0 ! ! D6 D(2,1,6,14) -97.2031 -DE/DX = 0.0 ! ! D7 D(2,1,6,15) 146.1161 -DE/DX = 0.0 ! ! D8 D(9,1,6,5) -157.0099 -DE/DX = 0.0 ! ! D9 D(9,1,6,14) 81.7449 -DE/DX = 0.0 ! ! D10 D(9,1,6,15) -34.9359 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 0.077 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) 178.9093 -DE/DX = 0.0 ! ! D13 D(8,2,3,4) -179.6778 -DE/DX = 0.0 ! ! D14 D(8,2,3,7) -0.8455 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -24.0708 -DE/DX = 0.0 ! ! D16 D(2,3,4,10) 97.1767 -DE/DX = 0.0 ! ! D17 D(2,3,4,11) -146.1411 -DE/DX = 0.0 ! ! D18 D(7,3,4,5) 157.0614 -DE/DX = 0.0 ! ! D19 D(7,3,4,10) -81.6911 -DE/DX = 0.0 ! ! D20 D(7,3,4,11) 34.9912 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 46.9697 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 168.7591 -DE/DX = 0.0 ! ! D23 D(3,4,5,13) -74.0043 -DE/DX = 0.0 ! ! D24 D(10,4,5,6) -73.5789 -DE/DX = 0.0 ! ! D25 D(10,4,5,12) 48.2105 -DE/DX = 0.0 ! ! D26 D(10,4,5,13) 165.4471 -DE/DX = 0.0 ! ! D27 D(11,4,5,6) 169.4606 -DE/DX = 0.0 ! ! D28 D(11,4,5,12) -68.75 -DE/DX = 0.0 ! ! D29 D(11,4,5,13) 48.4866 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) -46.9561 -DE/DX = 0.0 ! ! D31 D(4,5,6,14) 73.5892 -DE/DX = 0.0 ! ! D32 D(4,5,6,15) -169.452 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -168.746 -DE/DX = 0.0 ! ! D34 D(12,5,6,14) -48.2007 -DE/DX = 0.0 ! ! D35 D(12,5,6,15) 68.7581 -DE/DX = 0.0 ! ! D36 D(13,5,6,1) 74.0171 -DE/DX = 0.0 ! ! D37 D(13,5,6,14) -165.4375 -DE/DX = 0.0 ! ! D38 D(13,5,6,15) -48.4788 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-279|Freq|UAM1|ZDO|C6H9(2)|KFL13|14-Dec-2015 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UAM1/ZDO Freq||Tit le Card Required||0,2|C,-3.1848300184,-0.8110060132,0.234707147|C,-1.8 944650279,-0.5509818885,-0.2085298108|C,-1.1820560633,0.5554424323,0.2 357405634|C,-1.7704819923,1.5031668198,1.2031033644|C,-3.2878825867,1. 4903790996,1.1796218315|C,-3.8535077484,0.0822495068,1.2017846793|H,-0 .1573865697,0.7422348104,-0.1066581744|H,-1.4233040529,-1.2409993628,- 0.9266088126|H,-3.7326335875,-1.6962231437,-0.1093542078|H,-1.40739883 94,1.2288766873,2.2329973358|H,-1.405500804,2.5438714388,0.9919313028| H,-3.6794881465,2.0636305758,2.0595329145|H,-3.6437509761,2.0129616659 ,0.2528365622|H,-3.7316671015,-0.3563977583,2.2315846444|H,-4.95542158 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File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 14 14:15:58 2015.