Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1000. 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 30-Oct-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr 3 Lab\Comp\cyclohexadiene_min.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.37835 -1.2878 4.1726 C -2.86146 -1.2878 4.1726 C -2.28373 0.11485 4.1726 C -3.19662 1.09549 4.87781 C -4.53535 1.21642 4.17424 C -4.93954 -0.06775 3.4745 H -1.27983 0.10809 4.67118 H -2.49681 -1.84663 5.07407 H -2.48322 -1.83788 3.27122 H -4.75224 -1.30784 5.23041 H -3.35758 0.75125 5.93342 H -5.31776 1.49946 4.92627 H -6.05754 -0.13758 3.43437 H -2.12777 0.45616 3.11519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5169 estimate D2E/DX2 ! ! R2 R(1,6) 1.5135 estimate D2E/DX2 ! ! R3 R(1,10) 1.1221 estimate D2E/DX2 ! ! R4 R(2,3) 1.517 estimate D2E/DX2 ! ! R5 R(2,8) 1.1216 estimate D2E/DX2 ! ! R6 R(2,9) 1.1217 estimate D2E/DX2 ! ! R7 R(3,4) 1.514 estimate D2E/DX2 ! ! R8 R(3,7) 1.1209 estimate D2E/DX2 ! ! R9 R(3,14) 1.122 estimate D2E/DX2 ! ! R10 R(4,5) 1.5172 estimate D2E/DX2 ! ! R11 R(4,11) 1.1219 estimate D2E/DX2 ! ! R12 R(5,6) 1.5173 estimate D2E/DX2 ! ! R13 R(5,12) 1.1215 estimate D2E/DX2 ! ! R14 R(6,13) 1.1209 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.764 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.4633 estimate D2E/DX2 ! ! A3 A(6,1,10) 109.0051 estimate D2E/DX2 ! ! A4 A(1,2,3) 112.3857 estimate D2E/DX2 ! ! A5 A(1,2,8) 108.9728 estimate D2E/DX2 ! ! A6 A(1,2,9) 109.7071 estimate D2E/DX2 ! ! A7 A(3,2,8) 109.6878 estimate D2E/DX2 ! ! A8 A(3,2,9) 108.9678 estimate D2E/DX2 ! ! A9 A(8,2,9) 106.9726 estimate D2E/DX2 ! ! A10 A(2,3,4) 111.6698 estimate D2E/DX2 ! ! A11 A(2,3,7) 109.603 estimate D2E/DX2 ! ! A12 A(2,3,14) 109.5243 estimate D2E/DX2 ! ! A13 A(4,3,7) 109.678 estimate D2E/DX2 ! ! A14 A(4,3,14) 109.0106 estimate D2E/DX2 ! ! A15 A(7,3,14) 107.2497 estimate D2E/DX2 ! ! A16 A(3,4,5) 111.5712 estimate D2E/DX2 ! ! A17 A(3,4,11) 109.0272 estimate D2E/DX2 ! ! A18 A(5,4,11) 109.5228 estimate D2E/DX2 ! ! A19 A(4,5,6) 112.4246 estimate D2E/DX2 ! ! A20 A(4,5,12) 108.9496 estimate D2E/DX2 ! ! A21 A(6,5,12) 109.6942 estimate D2E/DX2 ! ! A22 A(1,6,5) 111.7624 estimate D2E/DX2 ! ! A23 A(1,6,13) 109.6406 estimate D2E/DX2 ! ! A24 A(5,6,13) 109.5691 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 29.7777 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 151.5731 estimate D2E/DX2 ! ! D3 D(6,1,2,9) -91.6168 estimate D2E/DX2 ! ! D4 D(10,1,2,3) -91.0855 estimate D2E/DX2 ! ! D5 D(10,1,2,8) 30.7098 estimate D2E/DX2 ! ! D6 D(10,1,2,9) 147.5199 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -62.0803 estimate D2E/DX2 ! ! D8 D(2,1,6,13) 176.2247 estimate D2E/DX2 ! ! D9 D(10,1,6,5) 59.049 estimate D2E/DX2 ! ! D10 D(10,1,6,13) -62.6459 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 30.0795 estimate D2E/DX2 ! ! D12 D(1,2,3,7) 151.8248 estimate D2E/DX2 ! ! D13 D(1,2,3,14) -90.7706 estimate D2E/DX2 ! ! D14 D(8,2,3,4) -91.308 estimate D2E/DX2 ! ! D15 D(8,2,3,7) 30.4373 estimate D2E/DX2 ! ! D16 D(8,2,3,14) 147.8419 estimate D2E/DX2 ! ! D17 D(9,2,3,4) 151.8957 estimate D2E/DX2 ! ! D18 D(9,2,3,7) -86.359 estimate D2E/DX2 ! ! D19 D(9,2,3,14) 31.0457 estimate D2E/DX2 ! ! D20 D(2,3,4,5) -62.5713 estimate D2E/DX2 ! ! D21 D(2,3,4,11) 58.5236 estimate D2E/DX2 ! ! D22 D(7,3,4,5) 175.7267 estimate D2E/DX2 ! ! D23 D(7,3,4,11) -63.1784 estimate D2E/DX2 ! ! D24 D(14,3,4,5) 58.5777 estimate D2E/DX2 ! ! D25 D(14,3,4,11) 179.6726 estimate D2E/DX2 ! ! D26 D(3,4,5,6) 30.2447 estimate D2E/DX2 ! ! D27 D(3,4,5,12) 152.0576 estimate D2E/DX2 ! ! D28 D(11,4,5,6) -90.5612 estimate D2E/DX2 ! ! D29 D(11,4,5,12) 31.2517 estimate D2E/DX2 ! ! D30 D(4,5,6,1) 29.5616 estimate D2E/DX2 ! ! D31 D(4,5,6,13) 151.2978 estimate D2E/DX2 ! ! D32 D(12,5,6,1) -91.8269 estimate D2E/DX2 ! ! D33 D(12,5,6,13) 29.9093 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.378347 -1.287796 4.172596 2 6 0 -2.861457 -1.287796 4.172596 3 6 0 -2.283735 0.114854 4.172596 4 6 0 -3.196622 1.095491 4.877808 5 6 0 -4.535355 1.216420 4.174242 6 6 0 -4.939544 -0.067748 3.474497 7 1 0 -1.279834 0.108086 4.671182 8 1 0 -2.496814 -1.846631 5.074068 9 1 0 -2.483219 -1.837879 3.271224 10 1 0 -4.752243 -1.307840 5.230408 11 1 0 -3.357584 0.751246 5.933417 12 1 0 -5.317756 1.499456 4.926268 13 1 0 -6.057536 -0.137579 3.434369 14 1 0 -2.127775 0.456165 3.115190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516890 0.000000 3 C 2.520878 1.516967 0.000000 4 C 2.752064 2.507931 1.514046 0.000000 5 C 2.509134 3.012148 2.506640 1.517180 0.000000 6 C 1.513539 2.508845 2.752091 2.521940 1.517267 7 H 3.434801 2.167627 1.120915 2.166042 3.474733 8 H 2.159888 1.121567 2.169211 3.030566 3.787825 9 H 2.169464 1.121663 2.159961 3.419754 3.788858 10 H 1.122126 2.166666 3.039170 2.884490 2.744889 11 H 2.880996 2.739402 2.158388 1.121929 2.167540 12 H 3.036327 3.790805 3.419127 2.159802 1.121519 13 H 2.165099 3.476046 3.853606 3.433483 2.167432 14 H 3.037200 2.167440 1.122018 2.158239 2.737886 6 7 8 9 10 6 C 0.000000 7 H 3.854407 0.000000 8 H 3.419062 2.337579 0.000000 9 H 3.034504 2.682312 1.802917 0.000000 10 H 2.157808 3.791465 2.324155 3.044308 0.000000 11 H 3.036385 2.514744 2.868514 3.815148 2.584401 12 H 2.169519 4.278527 4.379025 4.680980 2.879795 13 H 1.120889 4.941305 4.276472 3.961487 2.509792 14 H 2.882643 1.805900 3.045696 2.326655 3.804431 11 12 13 14 11 H 0.000000 12 H 2.327325 0.000000 13 H 3.784837 2.335149 0.000000 14 H 3.088998 3.813717 3.987158 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 0.075668 1.367987 0.308542 2 6 0 -1.262021 0.707306 0.034602 3 6 0 -1.118111 -0.756343 -0.337168 4 6 0 0.092246 -1.383998 0.321179 5 6 0 1.380520 -0.727922 -0.138984 6 6 0 1.189854 0.734285 -0.496328 7 1 0 -2.042966 -1.313519 -0.036089 8 1 0 -1.909714 0.803962 0.945132 9 1 0 -1.786010 1.245272 -0.798557 10 1 0 0.318831 1.281308 1.400570 11 1 0 -0.003228 -1.282724 1.434440 12 1 0 2.147433 -0.821427 0.673977 13 1 0 2.146171 1.291690 -0.319831 14 1 0 -1.019461 -0.852450 -1.450701 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2364082 4.5568719 2.8522341 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.6819993684 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.266408054028 A.U. after 17 cycles NFock= 16 Conv=0.82D-08 -V/T= 1.0139 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.06686 -0.93285 -0.88999 -0.76119 -0.73303 Alpha occ. eigenvalues -- -0.61895 -0.60130 -0.54931 -0.52019 -0.48941 Alpha occ. eigenvalues -- -0.48078 -0.46037 -0.42589 -0.41524 -0.34893 Alpha occ. eigenvalues -- -0.29690 Alpha virt. eigenvalues -- -0.03466 -0.00758 0.14623 0.15277 0.15662 Alpha virt. eigenvalues -- 0.16519 0.17039 0.18584 0.19171 0.19977 Alpha virt. eigenvalues -- 0.20798 0.21137 0.21322 0.22061 0.22667 Alpha virt. eigenvalues -- 0.23336 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.194543 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.281284 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.270155 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.179840 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.160122 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.094424 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 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 0.861896 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.866712 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.841944 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.828487 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.850634 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848594 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 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.871760 0.000000 14 H 0.000000 0.849607 Mulliken charges: 1 1 C -0.194543 2 C -0.281284 3 C -0.270155 4 C -0.179840 5 C -0.160122 6 C -0.094424 7 H 0.138104 8 H 0.133288 9 H 0.158056 10 H 0.171513 11 H 0.149366 12 H 0.151406 13 H 0.128240 14 H 0.150393 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023030 2 C 0.010060 3 C 0.018342 4 C -0.030474 5 C -0.008715 6 C 0.033817 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2731 Y= 0.4987 Z= 1.5113 Tot= 1.6147 N-N= 1.326819993684D+02 E-N=-2.264210079693D+02 KE=-1.922779367093D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.021405684 0.115117499 -0.026966973 2 6 -0.027110809 -0.033613136 0.001906640 3 6 0.017001119 0.048671820 0.002398348 4 6 -0.102238198 -0.053133690 -0.057978324 5 6 0.091678527 -0.072612293 0.058931844 6 6 -0.009831364 -0.031632711 0.103132391 7 1 -0.004628880 0.000224293 -0.005121667 8 1 -0.000863253 0.000668845 -0.006856657 9 1 -0.002287850 0.002450480 0.005592099 10 1 -0.016838017 -0.033497999 -0.027669684 11 1 0.014121099 0.038793421 -0.004729297 12 1 0.003526220 0.017235522 -0.029950031 13 1 0.014647705 0.002929273 -0.018345658 14 1 0.001418017 -0.001601325 0.005656969 ------------------------------------------------------------------- Cartesian Forces: Max 0.115117499 RMS 0.040920998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.103595937 RMS 0.021251462 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00541 0.00731 0.01075 0.02358 0.02660 Eigenvalues --- 0.03402 0.03852 0.04156 0.04771 0.05576 Eigenvalues --- 0.06182 0.07508 0.09215 0.09287 0.09344 Eigenvalues --- 0.09612 0.11866 0.12053 0.12673 0.19245 Eigenvalues --- 0.20704 0.23028 0.28256 0.28902 0.29623 Eigenvalues --- 0.30649 0.30771 0.30808 0.31349 0.31360 Eigenvalues --- 0.31369 0.31396 0.31405 0.31410 0.31471 Eigenvalues --- 0.31474 RFO step: Lambda=-1.12471548D-01 EMin= 5.40584653D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.668 Iteration 1 RMS(Cart)= 0.06086314 RMS(Int)= 0.00434527 Iteration 2 RMS(Cart)= 0.00409108 RMS(Int)= 0.00138110 Iteration 3 RMS(Cart)= 0.00001113 RMS(Int)= 0.00138107 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00138107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86651 -0.01819 0.00000 -0.02517 -0.02539 2.84112 R2 2.86017 -0.08703 0.00000 -0.13955 -0.13878 2.72139 R3 2.12051 -0.01987 0.00000 -0.03119 -0.03119 2.08932 R4 2.86665 0.02100 0.00000 0.03884 0.03761 2.90426 R5 2.11945 -0.00613 0.00000 -0.00960 -0.00960 2.10986 R6 2.11963 -0.00647 0.00000 -0.01014 -0.01014 2.10950 R7 2.86113 -0.02106 0.00000 -0.03284 -0.03368 2.82745 R8 2.11822 -0.00643 0.00000 -0.01005 -0.01005 2.10817 R9 2.12031 -0.00562 0.00000 -0.00882 -0.00882 2.11149 R10 2.86705 -0.10360 0.00000 -0.16850 -0.16817 2.69888 R11 2.12014 -0.01838 0.00000 -0.02883 -0.02883 2.09131 R12 2.86722 -0.04428 0.00000 -0.07537 -0.07408 2.79313 R13 2.11936 -0.01819 0.00000 -0.02851 -0.02851 2.09085 R14 2.11817 -0.01414 0.00000 -0.02212 -0.02212 2.09605 A1 1.95065 -0.00021 0.00000 0.01054 0.01012 1.96077 A2 1.91050 0.01837 0.00000 0.06490 0.06443 1.97493 A3 1.90250 -0.00004 0.00000 0.01582 0.01317 1.91567 A4 1.96150 -0.01381 0.00000 -0.01458 -0.01573 1.94577 A5 1.90193 0.00256 0.00000 0.00731 0.00762 1.90955 A6 1.91475 0.00572 0.00000 0.00076 0.00040 1.91515 A7 1.91441 0.01489 0.00000 0.03795 0.03861 1.95302 A8 1.90185 -0.00578 0.00000 -0.02582 -0.02599 1.87586 A9 1.86702 -0.00303 0.00000 -0.00505 -0.00487 1.86215 A10 1.94901 -0.00203 0.00000 0.00093 -0.00033 1.94868 A11 1.91293 0.00953 0.00000 0.02894 0.02938 1.94231 A12 1.91156 -0.00803 0.00000 -0.02800 -0.02814 1.88342 A13 1.91424 0.00302 0.00000 0.01298 0.01278 1.92702 A14 1.90259 -0.00087 0.00000 -0.00988 -0.00976 1.89283 A15 1.87186 -0.00170 0.00000 -0.00557 -0.00538 1.86648 A16 1.94728 -0.00445 0.00000 0.00096 0.00068 1.94796 A17 1.90288 0.02571 0.00000 0.08277 0.08168 1.98457 A18 1.91153 0.00045 0.00000 0.01927 0.01616 1.92770 A19 1.96218 0.01828 0.00000 0.03611 0.03691 1.99909 A20 1.90153 0.01183 0.00000 0.05382 0.05018 1.95170 A21 1.91453 0.00000 0.00000 0.02958 0.02516 1.93969 A22 1.95062 0.01670 0.00000 0.04261 0.04167 1.99230 A23 1.91359 0.00789 0.00000 0.05220 0.04744 1.96103 A24 1.91234 0.00885 0.00000 0.05091 0.04520 1.95754 D1 0.51972 -0.01161 0.00000 -0.04292 -0.04286 0.47686 D2 2.64545 -0.00007 0.00000 0.00063 0.00103 2.64648 D3 -1.59902 0.00100 0.00000 -0.00081 -0.00022 -1.59924 D4 -1.58974 -0.02384 0.00000 -0.11357 -0.11476 -1.70450 D5 0.53599 -0.01230 0.00000 -0.07002 -0.07087 0.46512 D6 2.57471 -0.01123 0.00000 -0.07146 -0.07212 2.50259 D7 -1.08351 0.01027 0.00000 0.05987 0.05931 -1.02420 D8 3.07570 -0.01748 0.00000 -0.06896 -0.07084 3.00486 D9 1.03060 0.03315 0.00000 0.15873 0.15874 1.18934 D10 -1.09338 0.00539 0.00000 0.02990 0.02859 -1.06479 D11 0.52499 -0.00371 0.00000 -0.01154 -0.01143 0.51355 D12 2.64984 0.00531 0.00000 0.02539 0.02569 2.67553 D13 -1.58425 0.00412 0.00000 0.01917 0.01930 -1.56495 D14 -1.59363 -0.00815 0.00000 -0.03766 -0.03778 -1.63140 D15 0.53123 0.00088 0.00000 -0.00072 -0.00065 0.53058 D16 2.58033 -0.00032 0.00000 -0.00694 -0.00705 2.57328 D17 2.65108 -0.00961 0.00000 -0.03822 -0.03816 2.61292 D18 -1.50725 -0.00059 0.00000 -0.00128 -0.00104 -1.50828 D19 0.54185 -0.00178 0.00000 -0.00751 -0.00743 0.53442 D20 -1.09208 0.00945 0.00000 0.03356 0.03351 -1.05857 D21 1.02143 0.02438 0.00000 0.11373 0.11490 1.13633 D22 3.06701 -0.00334 0.00000 -0.01261 -0.01296 3.05405 D23 -1.10267 0.01159 0.00000 0.06756 0.06843 -1.03424 D24 1.02237 -0.00251 0.00000 -0.00759 -0.00803 1.01434 D25 3.13588 0.01243 0.00000 0.07259 0.07336 -3.07395 D26 0.52787 0.00823 0.00000 0.01674 0.01628 0.54415 D27 2.65391 0.02856 0.00000 0.11565 0.11688 2.77079 D28 -1.58059 -0.02148 0.00000 -0.10076 -0.10117 -1.68176 D29 0.54545 -0.00115 0.00000 -0.00185 -0.00056 0.54488 D30 0.51595 -0.00243 0.00000 -0.03182 -0.03256 0.48338 D31 2.64064 0.02475 0.00000 0.09766 0.09862 2.73926 D32 -1.60268 -0.02975 0.00000 -0.14532 -0.14668 -1.74936 D33 0.52202 -0.00257 0.00000 -0.01584 -0.01550 0.50652 Item Value Threshold Converged? Maximum Force 0.103596 0.000450 NO RMS Force 0.021251 0.000300 NO Maximum Displacement 0.255522 0.001800 NO RMS Displacement 0.060986 0.001200 NO Predicted change in Energy=-6.324589D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.376606 -1.284748 4.170545 2 6 0 -2.873234 -1.299010 4.177275 3 6 0 -2.296851 0.125659 4.185590 4 6 0 -3.215748 1.088949 4.868515 5 6 0 -4.482562 1.162133 4.213122 6 6 0 -4.910086 -0.093786 3.561537 7 1 0 -1.286243 0.150924 4.657378 8 1 0 -2.511774 -1.899548 5.046322 9 1 0 -2.497066 -1.807515 3.257470 10 1 0 -4.817167 -1.420170 5.175514 11 1 0 -3.350124 0.886462 5.948176 12 1 0 -5.271065 1.551808 4.884394 13 1 0 -6.010360 -0.143531 3.430343 14 1 0 -2.168935 0.450815 3.124277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503454 0.000000 3 C 2.512936 1.536869 0.000000 4 C 2.732982 2.509478 1.496224 0.000000 5 C 2.449544 2.940824 2.419166 1.428186 0.000000 6 C 1.440098 2.445498 2.695661 2.444961 1.478063 7 H 3.442165 2.202577 1.115595 2.155797 3.381769 8 H 2.150015 1.116487 2.210999 3.075437 3.735254 9 H 2.153987 1.116298 2.153753 3.391383 3.697874 10 H 1.105620 2.188615 3.117936 2.992402 2.776049 11 H 2.987940 2.853034 2.189729 1.106673 2.090173 12 H 3.058706 3.791671 3.371672 2.106850 1.106432 13 H 2.125895 3.425580 3.799080 3.375975 2.156773 14 H 2.996775 2.160260 1.117351 2.131994 2.654134 6 7 8 9 10 6 C 0.000000 7 H 3.793809 0.000000 8 H 3.349218 2.420256 0.000000 9 H 2.975229 2.694683 1.791279 0.000000 10 H 2.091136 3.899259 2.358247 3.035094 0.000000 11 H 3.015031 2.542987 3.045985 3.901938 2.840734 12 H 2.142017 4.229990 4.421738 4.650484 3.020501 13 H 1.109184 4.889744 4.234984 3.891267 2.469644 14 H 2.828726 1.794290 3.055487 2.285927 3.836833 11 12 13 14 11 H 0.000000 12 H 2.294413 0.000000 13 H 3.804895 2.352657 0.000000 14 H 3.091828 3.732748 3.899163 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 0.040972 1.367366 0.277134 2 6 0 -1.272259 0.672906 0.045780 3 6 0 -1.070455 -0.807940 -0.312462 4 6 0 0.171842 -1.362277 0.310511 5 6 0 1.338222 -0.669116 -0.135357 6 6 0 1.119685 0.757057 -0.456204 7 1 0 -1.957348 -1.419309 -0.022291 8 1 0 -1.922118 0.799034 0.944845 9 1 0 -1.807958 1.154208 -0.807154 10 1 0 0.311047 1.441545 1.346692 11 1 0 0.139462 -1.393148 1.416279 12 1 0 2.184796 -0.795127 0.565803 13 1 0 2.056865 1.347434 -0.397557 14 1 0 -0.972783 -0.882614 -1.423028 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3082355 4.8077466 2.9270996 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 133.8639150689 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr 3 Lab\Comp\cyclohexadiene_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999809 0.003358 -0.006054 -0.018281 Ang= 2.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.203558428895 A.U. after 15 cycles NFock= 14 Conv=0.91D-08 -V/T= 1.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022881561 0.082438817 -0.010826470 2 6 -0.013492866 -0.023954269 0.003779193 3 6 0.021678038 0.029174342 0.001561850 4 6 -0.064451303 -0.044310182 -0.030355641 5 6 0.051909847 -0.036135152 0.040742136 6 6 -0.027904167 -0.024323627 0.056849297 7 1 -0.003889387 -0.002751417 -0.003340869 8 1 0.001210455 0.003334160 -0.004649905 9 1 -0.001404096 -0.000077874 0.003464800 10 1 -0.013619074 -0.034696545 -0.021753881 11 1 0.018619771 0.032845429 -0.000875048 12 1 -0.002526689 0.015551004 -0.023449474 13 1 0.007700304 0.003523753 -0.013473022 14 1 0.003287607 -0.000618438 0.002327035 ------------------------------------------------------------------- Cartesian Forces: Max 0.082438817 RMS 0.027286261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044833048 RMS 0.012347966 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.28D-02 DEPred=-6.32D-02 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 4.81D-01 DXNew= 5.0454D-01 1.4428D+00 Trust test= 9.94D-01 RLast= 4.81D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00540 0.00712 0.00939 0.02042 0.02265 Eigenvalues --- 0.02868 0.03421 0.03932 0.04532 0.05623 Eigenvalues --- 0.06182 0.07856 0.09179 0.09225 0.09739 Eigenvalues --- 0.10170 0.12293 0.12527 0.12904 0.19346 Eigenvalues --- 0.20696 0.22852 0.28010 0.28749 0.29496 Eigenvalues --- 0.30198 0.30705 0.31296 0.31354 0.31361 Eigenvalues --- 0.31375 0.31394 0.31402 0.31456 0.31469 Eigenvalues --- 0.37655 RFO step: Lambda=-3.86565967D-02 EMin= 5.39843236D-03 Quartic linear search produced a step of 1.26619. Iteration 1 RMS(Cart)= 0.10485571 RMS(Int)= 0.05072025 Iteration 2 RMS(Cart)= 0.04921302 RMS(Int)= 0.00999006 Iteration 3 RMS(Cart)= 0.00301385 RMS(Int)= 0.00946664 Iteration 4 RMS(Cart)= 0.00000759 RMS(Int)= 0.00946663 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.00946663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84112 -0.00300 -0.03215 0.04297 0.00873 2.84985 R2 2.72139 -0.04115 -0.17573 0.05141 -0.12147 2.59992 R3 2.08932 -0.01010 -0.03949 0.00813 -0.03136 2.05796 R4 2.90426 0.01247 0.04762 0.00385 0.04565 2.94991 R5 2.10986 -0.00502 -0.01215 -0.00793 -0.02009 2.08977 R6 2.10950 -0.00329 -0.01284 0.00260 -0.01024 2.09926 R7 2.82745 -0.00535 -0.04264 0.04009 -0.00595 2.82151 R8 2.10817 -0.00500 -0.01273 -0.00685 -0.01958 2.08859 R9 2.11149 -0.00201 -0.01117 0.00691 -0.00426 2.10723 R10 2.69888 -0.04483 -0.21294 0.08645 -0.12352 2.57536 R11 2.09131 -0.00912 -0.03650 0.00868 -0.02783 2.06348 R12 2.79313 -0.01413 -0.09380 0.06263 -0.02480 2.76833 R13 2.09085 -0.00695 -0.03610 0.01996 -0.01614 2.07471 R14 2.09605 -0.00620 -0.02801 0.01109 -0.01692 2.07914 A1 1.96077 0.00330 0.01281 0.05722 0.06043 2.02120 A2 1.97493 0.01112 0.08159 0.02925 0.09530 2.07023 A3 1.91567 0.00240 0.01668 0.07229 0.06562 1.98129 A4 1.94577 -0.00644 -0.01992 0.02773 0.00382 1.94959 A5 1.90955 0.00275 0.00965 0.02144 0.02996 1.93951 A6 1.91515 0.00228 0.00051 -0.01317 -0.01401 1.90114 A7 1.95302 0.00893 0.04888 0.00276 0.05272 2.00574 A8 1.87586 -0.00606 -0.03291 -0.03927 -0.07316 1.80270 A9 1.86215 -0.00141 -0.00617 -0.00249 -0.00719 1.85496 A10 1.94868 -0.00163 -0.00041 0.01201 0.00785 1.95653 A11 1.94231 0.00657 0.03719 0.00575 0.04216 1.98446 A12 1.88342 -0.00746 -0.03563 -0.03935 -0.07511 1.80831 A13 1.92702 0.00309 0.01618 0.02619 0.04041 1.96744 A14 1.89283 0.00019 -0.01236 -0.00069 -0.01361 1.87922 A15 1.86648 -0.00117 -0.00681 -0.00664 -0.01220 1.85428 A16 1.94796 -0.00055 0.00086 0.03382 0.02751 1.97547 A17 1.98457 0.01506 0.10343 0.02955 0.11474 2.09931 A18 1.92770 0.00332 0.02046 0.08536 0.08173 2.00943 A19 1.99909 0.01010 0.04674 0.01452 0.06110 2.06019 A20 1.95170 0.01069 0.06353 0.08124 0.11959 2.07129 A21 1.93969 -0.00012 0.03186 0.03423 0.03576 1.97545 A22 1.99230 0.00805 0.05277 0.00749 0.04985 2.04214 A23 1.96103 0.00862 0.06006 0.07900 0.10848 2.06951 A24 1.95754 0.00600 0.05723 0.05124 0.07319 2.03073 D1 0.47686 -0.00822 -0.05427 -0.06565 -0.11855 0.35831 D2 2.64648 0.00070 0.00130 -0.02747 -0.02291 2.62356 D3 -1.59924 0.00189 -0.00028 -0.02565 -0.02257 -1.62180 D4 -1.70450 -0.02303 -0.14531 -0.23304 -0.38489 -2.08939 D5 0.46512 -0.01411 -0.08974 -0.19486 -0.28925 0.17586 D6 2.50259 -0.01292 -0.09132 -0.19304 -0.28891 2.21368 D7 -1.02420 0.01013 0.07509 0.12706 0.19891 -0.82528 D8 3.00486 -0.01344 -0.08970 -0.02430 -0.12411 2.88075 D9 1.18934 0.02917 0.20100 0.26551 0.46802 1.65736 D10 -1.06479 0.00560 0.03620 0.11416 0.14500 -0.91979 D11 0.51355 -0.00198 -0.01448 -0.00609 -0.02000 0.49356 D12 2.67553 0.00571 0.03253 0.04114 0.07506 2.75059 D13 -1.56495 0.00349 0.02443 0.01262 0.03723 -1.52772 D14 -1.63140 -0.00733 -0.04783 -0.05633 -0.10526 -1.73666 D15 0.53058 0.00035 -0.00083 -0.00910 -0.01020 0.52037 D16 2.57328 -0.00187 -0.00892 -0.03762 -0.04804 2.52524 D17 2.61292 -0.00689 -0.04831 -0.03090 -0.07877 2.53416 D18 -1.50828 0.00080 -0.00131 0.01632 0.01629 -1.49199 D19 0.53442 -0.00142 -0.00941 -0.01219 -0.02154 0.51288 D20 -1.05857 0.00742 0.04243 0.06323 0.10260 -0.95597 D21 1.13633 0.02358 0.14548 0.23073 0.38137 1.51770 D22 3.05405 -0.00218 -0.01641 0.02784 0.00729 3.06134 D23 -1.03424 0.01398 0.08664 0.19535 0.28607 -0.74818 D24 1.01434 -0.00263 -0.01017 0.02153 0.00753 1.02187 D25 -3.07395 0.01354 0.09289 0.18903 0.28630 -2.78765 D26 0.54415 0.00354 0.02062 -0.02125 -0.00361 0.54054 D27 2.77079 0.02148 0.14800 0.11073 0.26739 3.03818 D28 -1.68176 -0.01860 -0.12810 -0.15371 -0.28727 -1.96903 D29 0.54488 -0.00067 -0.00071 -0.02173 -0.01627 0.52861 D30 0.48338 -0.00492 -0.04123 -0.07618 -0.11998 0.36341 D31 2.73926 0.01991 0.12487 0.08886 0.21388 2.95315 D32 -1.74936 -0.02819 -0.18572 -0.23127 -0.41867 -2.16803 D33 0.50652 -0.00335 -0.01962 -0.06622 -0.08480 0.42171 Item Value Threshold Converged? Maximum Force 0.044833 0.000450 NO RMS Force 0.012348 0.000300 NO Maximum Displacement 0.688829 0.001800 NO RMS Displacement 0.150188 0.001200 NO Predicted change in Energy=-8.879875D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.384169 -1.305528 4.160347 2 6 0 -2.876773 -1.318722 4.203645 3 6 0 -2.287586 0.126436 4.237905 4 6 0 -3.222063 1.099025 4.878300 5 6 0 -4.458675 1.111634 4.305661 6 6 0 -4.960577 -0.135283 3.723133 7 1 0 -1.265006 0.179563 4.653897 8 1 0 -2.506767 -1.991752 4.999286 9 1 0 -2.492336 -1.728523 3.245350 10 1 0 -4.933406 -1.784682 4.969496 11 1 0 -3.210762 1.242437 5.960730 12 1 0 -5.246725 1.721097 4.767063 13 1 0 -6.022418 -0.147166 3.435274 14 1 0 -2.200556 0.399906 3.160371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508075 0.000000 3 C 2.540117 1.561025 0.000000 4 C 2.765470 2.533750 1.493078 0.000000 5 C 2.422672 2.901629 2.385127 1.362822 0.000000 6 C 1.375818 2.444106 2.734660 2.424945 1.464939 7 H 3.489738 2.246193 1.105235 2.173900 3.345078 8 H 2.167801 1.105856 2.261518 3.174774 3.731228 9 H 2.143636 1.110881 2.113756 3.345752 3.613480 10 H 1.089024 2.243521 3.344841 3.354517 3.009102 11 H 3.333225 3.123850 2.250742 1.091947 2.076932 12 H 3.205085 3.895461 3.402860 2.120991 1.097889 13 H 2.133399 3.443547 3.829888 3.387818 2.188023 14 H 2.945611 2.121173 1.115096 2.117433 2.630085 6 7 8 9 10 6 C 0.000000 7 H 3.823963 0.000000 8 H 3.331099 2.525050 0.000000 9 H 2.976390 2.670420 1.773637 0.000000 10 H 2.067530 4.173132 2.435640 2.989090 0.000000 11 H 3.157025 2.573612 3.446732 4.088524 3.621257 12 H 2.148911 4.271209 4.620232 4.669277 3.525569 13 H 1.100232 4.921867 4.267134 3.872756 2.494242 14 H 2.867201 1.776070 3.032392 2.150016 3.938760 11 12 13 14 11 H 0.000000 12 H 2.408132 0.000000 13 H 4.026703 2.421935 0.000000 14 H 3.093926 3.688651 3.870593 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 0.029785 1.388504 0.224127 2 6 0 -1.282750 0.663946 0.061162 3 6 0 -1.070925 -0.845821 -0.274297 4 6 0 0.211411 -1.370384 0.282237 5 6 0 1.299987 -0.647968 -0.105582 6 6 0 1.122873 0.784925 -0.353563 7 1 0 -1.938142 -1.482893 -0.022072 8 1 0 -1.955812 0.861327 0.916116 9 1 0 -1.801001 1.055461 -0.840054 10 1 0 0.249245 1.861488 1.180212 11 1 0 0.251316 -1.757706 1.302402 12 1 0 2.277619 -0.893762 0.329367 13 1 0 2.042097 1.375227 -0.484263 14 1 0 -0.987608 -0.858352 -1.386206 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2097579 4.9486872 2.8548815 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 133.7885953554 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr 3 Lab\Comp\cyclohexadiene_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.001439 -0.002679 -0.006761 Ang= 0.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.123095176318 A.U. after 15 cycles NFock= 14 Conv=0.67D-08 -V/T= 1.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.021057208 0.038563516 0.012870716 2 6 -0.008952264 -0.006742841 0.001231439 3 6 0.009100376 0.008895948 0.000189614 4 6 -0.019063290 -0.031668894 0.001256822 5 6 -0.000168034 -0.009550029 0.012666021 6 6 -0.023503262 -0.002079086 0.012390452 7 1 -0.003685400 -0.004433987 0.001398036 8 1 0.001021320 0.005756054 0.000228630 9 1 -0.001904227 -0.006046258 0.000420279 10 1 -0.003136782 -0.027296945 -0.020878676 11 1 0.018385111 0.022271418 -0.006507823 12 1 0.000643171 0.005764764 -0.013284068 13 1 0.005189988 0.002807895 -0.002004354 14 1 0.005016085 0.003758447 0.000022910 ------------------------------------------------------------------- Cartesian Forces: Max 0.038563516 RMS 0.013075260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016315677 RMS 0.005765898 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -8.05D-02 DEPred=-8.88D-02 R= 9.06D-01 TightC=F SS= 1.41D+00 RLast= 1.23D+00 DXNew= 8.4853D-01 3.6759D+00 Trust test= 9.06D-01 RLast= 1.23D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00537 0.00661 0.00842 0.01243 0.01650 Eigenvalues --- 0.01821 0.02603 0.03781 0.03970 0.05800 Eigenvalues --- 0.06241 0.08432 0.09262 0.09589 0.11525 Eigenvalues --- 0.11954 0.13289 0.13792 0.14242 0.19608 Eigenvalues --- 0.20710 0.22359 0.27892 0.29118 0.29419 Eigenvalues --- 0.30278 0.30731 0.31302 0.31351 0.31362 Eigenvalues --- 0.31379 0.31394 0.31432 0.31456 0.31653 Eigenvalues --- 0.36790 RFO step: Lambda=-3.47026315D-02 EMin= 5.37316973D-03 Quartic linear search produced a step of 1.10901. Iteration 1 RMS(Cart)= 0.10123903 RMS(Int)= 0.11797383 Iteration 2 RMS(Cart)= 0.07340533 RMS(Int)= 0.04079019 Iteration 3 RMS(Cart)= 0.02843601 RMS(Int)= 0.01886935 Iteration 4 RMS(Cart)= 0.00141831 RMS(Int)= 0.01879560 Iteration 5 RMS(Cart)= 0.00000825 RMS(Int)= 0.01879560 Iteration 6 RMS(Cart)= 0.00000014 RMS(Int)= 0.01879560 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84985 -0.00557 0.00968 -0.03556 -0.03114 2.81871 R2 2.59992 0.00001 -0.13471 0.12138 -0.01111 2.58881 R3 2.05796 -0.00192 -0.03478 0.02124 -0.01354 2.04442 R4 2.94991 0.00075 0.05062 -0.03802 0.00470 2.95461 R5 2.08977 -0.00300 -0.02228 0.00373 -0.01855 2.07121 R6 2.09926 0.00121 -0.01135 0.01666 0.00530 2.10457 R7 2.82151 -0.00309 -0.00659 -0.00773 -0.01714 2.80437 R8 2.08859 -0.00310 -0.02171 0.00276 -0.01895 2.06964 R9 2.10723 0.00129 -0.00473 0.01135 0.00662 2.11385 R10 2.57536 0.00395 -0.13698 0.14644 0.01572 2.59108 R11 2.06348 -0.00334 -0.03086 0.01026 -0.02060 2.04288 R12 2.76833 -0.00273 -0.02750 0.00959 -0.00918 2.75915 R13 2.07471 -0.00284 -0.01790 0.00175 -0.01615 2.05856 R14 2.07914 -0.00451 -0.01876 -0.00664 -0.02540 2.05373 A1 2.02120 0.00397 0.06702 0.03190 0.06629 2.08750 A2 2.07023 -0.00070 0.10569 -0.03778 0.01603 2.08627 A3 1.98129 0.00462 0.07278 0.07468 0.09662 2.07791 A4 1.94959 0.00030 0.00423 0.02784 0.03008 1.97967 A5 1.93951 0.00122 0.03322 -0.00840 0.02058 1.96009 A6 1.90114 -0.00200 -0.01554 -0.02672 -0.04270 1.85844 A7 2.00574 0.00145 0.05846 -0.03799 0.01794 2.02368 A8 1.80270 -0.00132 -0.08113 0.04760 -0.03360 1.76910 A9 1.85496 -0.00012 -0.00798 -0.00040 -0.00631 1.84865 A10 1.95653 0.00038 0.00870 0.01571 0.02350 1.98002 A11 1.98446 0.00137 0.04675 -0.03133 0.01000 1.99447 A12 1.80831 -0.00198 -0.08329 0.04786 -0.03341 1.77490 A13 1.96744 0.00105 0.04482 -0.01782 0.02403 1.99147 A14 1.87922 -0.00090 -0.01509 -0.00793 -0.02443 1.85479 A15 1.85428 -0.00042 -0.01353 -0.00030 -0.01228 1.84200 A16 1.97547 0.00089 0.03051 0.02678 0.03353 2.00899 A17 2.09931 0.00056 0.12725 -0.04760 0.02778 2.12709 A18 2.00943 0.00544 0.09064 0.06531 0.10644 2.11586 A19 2.06019 0.00052 0.06776 -0.02092 0.04253 2.10273 A20 2.07129 0.00470 0.13262 -0.00414 0.07865 2.14994 A21 1.97545 0.00082 0.03966 0.03470 0.02018 1.99563 A22 2.04214 -0.00009 0.05528 -0.01335 0.02695 2.06910 A23 2.06951 0.00493 0.12031 0.00224 0.06880 2.13831 A24 2.03073 0.00104 0.08117 0.00086 0.02574 2.05646 D1 0.35831 -0.00324 -0.13147 -0.04190 -0.17347 0.18484 D2 2.62356 0.00001 -0.02541 -0.07746 -0.10203 2.52153 D3 -1.62180 -0.00064 -0.02503 -0.09900 -0.12395 -1.74576 D4 -2.08939 -0.01632 -0.42684 -0.16978 -0.59789 -2.68727 D5 0.17586 -0.01307 -0.32078 -0.20534 -0.52645 -0.35058 D6 2.21368 -0.01372 -0.32040 -0.22688 -0.54837 1.66531 D7 -0.82528 0.00586 0.22060 0.05489 0.27078 -0.55450 D8 2.88075 -0.00514 -0.13764 0.07332 -0.07902 2.80173 D9 1.65736 0.01619 0.51904 0.13280 0.66155 2.31891 D10 -0.91979 0.00519 0.16080 0.15123 0.31174 -0.60805 D11 0.49356 -0.00008 -0.02218 0.00794 -0.01427 0.47928 D12 2.75059 0.00296 0.08324 -0.03068 0.05257 2.80316 D13 -1.52772 0.00192 0.04129 -0.01724 0.02288 -1.50484 D14 -1.73666 -0.00330 -0.11674 0.02757 -0.09020 -1.82687 D15 0.52037 -0.00027 -0.01132 -0.01105 -0.02336 0.49702 D16 2.52524 -0.00130 -0.05327 0.00239 -0.05305 2.47219 D17 2.53416 -0.00303 -0.08735 0.01654 -0.06991 2.46425 D18 -1.49199 0.00000 0.01807 -0.02207 -0.00307 -1.49506 D19 0.51288 -0.00103 -0.02389 -0.00864 -0.03276 0.48012 D20 -0.95597 0.00333 0.11378 0.03867 0.14731 -0.80866 D21 1.51770 0.01548 0.42294 0.13057 0.55217 2.06987 D22 3.06134 0.00016 0.00809 0.08414 0.08787 -3.13398 D23 -0.74818 0.01230 0.31725 0.17604 0.49273 -0.25545 D24 1.02187 0.00064 0.00835 0.09966 0.10505 1.12692 D25 -2.78765 0.01278 0.31751 0.19156 0.50991 -2.27774 D26 0.54054 -0.00128 -0.00401 -0.05627 -0.06249 0.47805 D27 3.03818 0.00878 0.29654 -0.02826 0.28467 -2.96033 D28 -1.96903 -0.01093 -0.31859 -0.09879 -0.43330 -2.40233 D29 0.52861 -0.00087 -0.01804 -0.07077 -0.08614 0.44248 D30 0.36341 -0.00399 -0.13306 -0.01037 -0.14418 0.21923 D31 2.95315 0.00805 0.23720 -0.02779 0.20316 -3.12688 D32 -2.16803 -0.01490 -0.46431 -0.02448 -0.48235 -2.65038 D33 0.42171 -0.00287 -0.09405 -0.04191 -0.13501 0.28670 Item Value Threshold Converged? Maximum Force 0.016316 0.000450 NO RMS Force 0.005766 0.000300 NO Maximum Displacement 0.840373 0.001800 NO RMS Displacement 0.195958 0.001200 NO Predicted change in Energy=-5.928300D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.388018 -1.335351 4.159771 2 6 0 -2.899447 -1.325080 4.254152 3 6 0 -2.290435 0.113603 4.316279 4 6 0 -3.210122 1.119268 4.903732 5 6 0 -4.495296 1.080711 4.427431 6 6 0 -5.058846 -0.165807 3.917102 7 1 0 -1.270664 0.154076 4.713659 8 1 0 -2.524908 -2.036967 4.998624 9 1 0 -2.518042 -1.682507 3.270751 10 1 0 -4.939635 -2.191447 4.524790 11 1 0 -2.962859 1.660548 5.806251 12 1 0 -5.233295 1.853299 4.639877 13 1 0 -6.076829 -0.144254 3.537156 14 1 0 -2.199425 0.368351 3.230881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491595 0.000000 3 C 2.554176 1.563511 0.000000 4 C 2.822423 2.548198 1.484011 0.000000 5 C 2.433208 2.892160 2.410200 1.371139 0.000000 6 C 1.369938 2.473969 2.810963 2.458178 1.460079 7 H 3.499011 2.247662 1.095209 2.174677 3.367318 8 H 2.160351 1.096039 2.268375 3.231152 3.732105 9 H 2.099449 1.113688 2.090681 3.315954 3.589264 10 H 1.081860 2.232980 3.517810 3.754417 3.303624 11 H 3.703699 3.365563 2.250602 1.081047 2.141429 12 H 3.333539 3.962036 3.433902 2.168329 1.089343 13 H 2.158343 3.464706 3.874312 3.417898 2.189605 14 H 2.924957 2.098767 1.118601 2.093756 2.685183 6 7 8 9 10 6 C 0.000000 7 H 3.884218 0.000000 8 H 3.330431 2.540670 0.000000 9 H 3.028834 2.647825 1.763870 0.000000 10 H 2.118186 4.358726 2.465621 2.774121 0.000000 11 H 3.361193 2.515301 3.809945 4.219318 4.515268 12 H 2.151657 4.312220 4.753760 4.663586 4.057025 13 H 1.086790 4.957053 4.281868 3.886150 2.541580 14 H 2.988731 1.762708 3.002734 2.075844 3.966801 11 12 13 14 11 H 0.000000 12 H 2.559777 0.000000 13 H 4.254751 2.432644 0.000000 14 H 2.980794 3.659878 3.923114 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -0.035333 1.411443 0.171163 2 6 0 -1.296647 0.621057 0.075082 3 6 0 -1.059400 -0.892982 -0.234701 4 6 0 0.252120 -1.395340 0.244711 5 6 0 1.324992 -0.593871 -0.049592 6 6 0 1.149387 0.845566 -0.219927 7 1 0 -1.905500 -1.541755 0.015679 8 1 0 -1.988253 0.839817 0.896743 9 1 0 -1.810187 0.957292 -0.854179 10 1 0 -0.014957 2.312628 0.769387 11 1 0 0.327078 -2.184763 0.979460 12 1 0 2.359019 -0.906550 0.090728 13 1 0 2.026558 1.438010 -0.466287 14 1 0 -1.004478 -0.889917 -1.351949 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0733323 5.0094095 2.7268295 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 133.1923708950 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr 3 Lab\Comp\cyclohexadiene_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999851 -0.000989 0.003726 -0.016798 Ang= -1.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.662448553055E-01 A.U. after 15 cycles NFock= 14 Conv=0.30D-08 -V/T= 1.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010452737 0.027774861 0.009306043 2 6 0.002316644 0.001543445 -0.005102489 3 6 0.000491845 -0.003759390 -0.005141774 4 6 -0.034163784 -0.012111969 -0.001419770 5 6 0.013321776 0.001127461 0.011016415 6 6 0.008104265 -0.012044787 0.002233486 7 1 -0.000499511 -0.004139208 0.005046988 8 1 0.001720740 0.004039910 0.005330945 9 1 0.000026108 -0.008902792 -0.000781674 10 1 0.002628323 -0.009189415 -0.014987518 11 1 0.007970946 0.009862655 -0.009385128 12 1 0.003060952 0.001040612 0.000074443 13 1 -0.000220888 -0.000689193 0.004285442 14 1 0.005695321 0.005447811 -0.000475408 ------------------------------------------------------------------- Cartesian Forces: Max 0.034163784 RMS 0.009386681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020763371 RMS 0.004395498 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -5.69D-02 DEPred=-5.93D-02 R= 9.59D-01 TightC=F SS= 1.41D+00 RLast= 1.77D+00 DXNew= 1.4270D+00 5.3001D+00 Trust test= 9.59D-01 RLast= 1.77D+00 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00536 0.00589 0.00599 0.00671 0.00881 Eigenvalues --- 0.01105 0.01925 0.03536 0.03640 0.05844 Eigenvalues --- 0.06204 0.08737 0.09470 0.10406 0.12644 Eigenvalues --- 0.14916 0.15346 0.15607 0.15683 0.20008 Eigenvalues --- 0.20891 0.22134 0.27880 0.29203 0.29483 Eigenvalues --- 0.30481 0.30756 0.31344 0.31358 0.31378 Eigenvalues --- 0.31383 0.31424 0.31445 0.31478 0.32425 Eigenvalues --- 0.37321 RFO step: Lambda=-2.30864668D-02 EMin= 5.35696292D-03 Quartic linear search produced a step of 0.75239. Iteration 1 RMS(Cart)= 0.10395591 RMS(Int)= 0.10698892 Iteration 2 RMS(Cart)= 0.05692248 RMS(Int)= 0.03514633 Iteration 3 RMS(Cart)= 0.02309416 RMS(Int)= 0.01262184 Iteration 4 RMS(Cart)= 0.00113559 RMS(Int)= 0.01255924 Iteration 5 RMS(Cart)= 0.00001185 RMS(Int)= 0.01255924 Iteration 6 RMS(Cart)= 0.00000029 RMS(Int)= 0.01255924 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81871 0.00172 -0.02343 0.01944 -0.00765 2.81105 R2 2.58881 -0.01427 -0.00836 -0.08044 -0.09003 2.49877 R3 2.04442 0.00087 -0.01019 0.00402 -0.00617 2.03825 R4 2.95461 -0.00411 0.00353 -0.01304 -0.01171 2.94290 R5 2.07121 0.00159 -0.01396 0.01002 -0.00394 2.06727 R6 2.10457 0.00356 0.00399 0.01326 0.01725 2.12181 R7 2.80437 0.00396 -0.01289 0.02844 0.01665 2.82102 R8 2.06964 0.00121 -0.01426 0.00853 -0.00572 2.06392 R9 2.11385 0.00217 0.00498 0.00746 0.01244 2.12629 R10 2.59108 -0.02076 0.01182 -0.11790 -0.10223 2.48885 R11 2.04288 -0.00107 -0.01550 -0.00217 -0.01766 2.02522 R12 2.75915 0.00037 -0.00691 0.00094 -0.00336 2.75579 R13 2.05856 -0.00132 -0.01215 -0.00263 -0.01478 2.04378 R14 2.05373 -0.00130 -0.01911 0.00001 -0.01910 2.03463 A1 2.08750 0.00390 0.04988 0.02361 0.04081 2.12831 A2 2.08627 -0.00519 0.01206 -0.03691 -0.05986 2.02641 A3 2.07791 0.00207 0.07269 0.01355 0.04989 2.12780 A4 1.97967 -0.00474 0.02263 -0.02309 -0.00092 1.97875 A5 1.96009 0.00234 0.01548 -0.00275 0.01125 1.97134 A6 1.85844 0.00076 -0.03213 0.02290 -0.00871 1.84973 A7 2.02368 -0.00015 0.01350 -0.04273 -0.03347 1.99021 A8 1.76910 0.00356 -0.02528 0.06597 0.04462 1.81372 A9 1.84865 -0.00127 -0.00474 -0.00377 -0.00804 1.84061 A10 1.98002 -0.00170 0.01768 -0.00812 0.00626 1.98628 A11 1.99447 -0.00109 0.00752 -0.03522 -0.03166 1.96281 A12 1.77490 0.00336 -0.02514 0.05920 0.03939 1.81429 A13 1.99147 0.00176 0.01808 -0.01744 0.00154 1.99300 A14 1.85479 -0.00139 -0.01838 0.01680 -0.00144 1.85335 A15 1.84200 -0.00071 -0.00924 0.00089 -0.00842 1.83358 A16 2.00899 0.00538 0.02523 0.05131 0.05330 2.06229 A17 2.12709 -0.00501 0.02090 -0.04247 -0.05734 2.06975 A18 2.11586 0.00066 0.08008 -0.00829 0.03483 2.15069 A19 2.10273 -0.00173 0.03200 -0.00552 0.02089 2.12361 A20 2.14994 -0.00214 0.05917 -0.03704 -0.00413 2.14580 A21 1.99563 0.00428 0.01518 0.02576 0.01486 2.01049 A22 2.06910 0.00119 0.02028 0.01326 0.02886 2.09795 A23 2.13831 -0.00106 0.05176 -0.03034 0.00043 2.13873 A24 2.05646 -0.00015 0.01936 -0.01333 -0.01491 2.04155 D1 0.18484 -0.00251 -0.13052 -0.05868 -0.19009 -0.00525 D2 2.52153 -0.00507 -0.07677 -0.14699 -0.22881 2.29273 D3 -1.74576 -0.00492 -0.09326 -0.13931 -0.23784 -1.98360 D4 -2.68727 -0.00611 -0.44985 -0.06179 -0.49820 3.09771 D5 -0.35058 -0.00867 -0.39609 -0.15009 -0.53691 -0.88750 D6 1.66531 -0.00851 -0.41259 -0.14242 -0.54595 1.11936 D7 -0.55450 0.00143 0.20374 0.02475 0.22796 -0.32654 D8 2.80173 0.00152 -0.05945 0.19291 0.12330 2.92503 D9 2.31891 0.00388 0.49774 0.02002 0.53701 2.85592 D10 -0.60805 0.00398 0.23455 0.18818 0.43235 -0.17569 D11 0.47928 -0.00178 -0.01074 -0.00264 -0.01362 0.46567 D12 2.80316 -0.00200 0.03955 -0.07288 -0.03649 2.76667 D13 -1.50484 -0.00135 0.01721 -0.05227 -0.03770 -1.54254 D14 -1.82687 -0.00020 -0.06787 0.06949 0.00386 -1.82301 D15 0.49702 -0.00042 -0.01757 -0.00074 -0.01902 0.47800 D16 2.47219 0.00023 -0.03991 0.01986 -0.02023 2.45197 D17 2.46425 -0.00084 -0.05260 0.05160 0.00140 2.46565 D18 -1.49506 -0.00106 -0.00231 -0.01863 -0.02147 -1.51653 D19 0.48012 -0.00041 -0.02465 0.00197 -0.02268 0.45744 D20 -0.80866 0.00102 0.11084 0.05847 0.16752 -0.64114 D21 2.06987 0.00544 0.41545 0.06041 0.46178 2.53165 D22 -3.13398 0.00260 0.06611 0.13710 0.20659 -2.92738 D23 -0.25545 0.00702 0.37072 0.13904 0.50085 0.24540 D24 1.12692 0.00341 0.07904 0.13472 0.21696 1.34388 D25 -2.27774 0.00783 0.38365 0.13666 0.51122 -1.76652 D26 0.47805 -0.00128 -0.04702 -0.08933 -0.13734 0.34071 D27 -2.96033 0.00116 0.21418 -0.15479 0.06830 -2.89203 D28 -2.40233 -0.00473 -0.32601 -0.08554 -0.43129 -2.83362 D29 0.44248 -0.00229 -0.06481 -0.15101 -0.22565 0.21682 D30 0.21923 0.00002 -0.10848 0.05362 -0.05449 0.16473 D31 -3.12688 -0.00019 0.15286 -0.10892 0.04602 -3.08086 D32 -2.65038 -0.00128 -0.36292 0.12333 -0.24196 -2.89234 D33 0.28670 -0.00149 -0.10158 -0.03921 -0.14145 0.14525 Item Value Threshold Converged? Maximum Force 0.020763 0.000450 NO RMS Force 0.004395 0.000300 NO Maximum Displacement 0.940548 0.001800 NO RMS Displacement 0.173841 0.001200 NO Predicted change in Energy=-2.534796D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.403169 -1.323318 4.124783 2 6 0 -2.923890 -1.329434 4.281270 3 6 0 -2.304437 0.097506 4.354435 4 6 0 -3.241584 1.135120 4.877524 5 6 0 -4.513002 1.048749 4.544904 6 6 0 -5.095534 -0.198448 4.063458 7 1 0 -1.321318 0.101721 4.830161 8 1 0 -2.581259 -2.004835 5.070683 9 1 0 -2.513696 -1.753273 3.325857 10 1 0 -4.874072 -2.288756 4.027074 11 1 0 -2.844605 1.928035 5.479382 12 1 0 -5.213768 1.860747 4.683743 13 1 0 -6.127692 -0.169594 3.758398 14 1 0 -2.109794 0.364223 3.278786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487546 0.000000 3 C 2.544830 1.557316 0.000000 4 C 2.821314 2.555479 1.492819 0.000000 5 C 2.411486 2.872375 2.412240 1.317042 0.000000 6 C 1.322294 2.458172 2.821787 2.424508 1.458299 7 H 3.467867 2.217595 1.092180 2.181187 3.341419 8 H 2.162996 1.093954 2.238187 3.214445 3.651364 9 H 2.096009 1.122815 2.127709 3.358617 3.651662 10 H 1.078595 2.188178 3.521993 3.887314 3.396684 11 H 3.851669 3.471723 2.215428 1.071699 2.104742 12 H 3.332833 3.947503 3.417845 2.110354 1.081522 13 H 2.106963 3.447168 3.878644 3.359217 2.170294 14 H 2.970367 2.129837 1.125187 2.105041 2.801258 6 7 8 9 10 6 C 0.000000 7 H 3.862984 0.000000 8 H 3.255629 2.466350 0.000000 9 H 3.102809 2.669401 1.764162 0.000000 10 H 2.102321 4.356764 2.535099 2.519885 0.000000 11 H 3.404916 2.465220 3.962809 4.277756 4.899924 12 H 2.153838 4.273965 4.692820 4.711198 4.214853 13 H 1.076682 4.931888 4.203259 3.969395 2.476811 14 H 3.137986 1.759934 3.007593 2.156187 3.903776 11 12 13 14 11 H 0.000000 12 H 2.500101 0.000000 13 H 4.259166 2.411184 0.000000 14 H 2.797870 3.721310 4.081482 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -0.634355 1.261187 0.103207 2 6 0 -1.429097 0.003764 0.111222 3 6 0 -0.579794 -1.265874 -0.191993 4 6 0 0.859660 -1.130854 0.179825 5 6 0 1.440957 0.037319 0.000760 6 6 0 0.666223 1.265276 -0.135419 7 1 0 -1.052226 -2.180718 0.172323 8 1 0 -2.070949 -0.089557 0.992160 9 1 0 -2.129673 0.075254 -0.763304 10 1 0 -1.186948 2.172941 0.266648 11 1 0 1.376531 -1.993238 0.550875 12 1 0 2.513967 0.170372 0.025963 13 1 0 1.215292 2.169334 -0.336531 14 1 0 -0.607563 -1.349296 -1.313739 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1739890 5.0684514 2.7017194 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 133.5951181827 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr 3 Lab\Comp\cyclohexadiene_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974815 0.000628 -0.005758 -0.222942 Ang= 25.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.432317286345E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 1.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009473510 -0.021208904 -0.000827112 2 6 0.013248824 0.004350504 -0.009443599 3 6 0.000415561 -0.009601383 -0.007876311 4 6 0.030153420 -0.001946755 0.004891301 5 6 -0.036506469 0.005863967 -0.006256671 6 6 -0.014914980 0.018896515 -0.000957095 7 1 0.001236761 -0.001753425 0.005730856 8 1 0.000108649 0.001551539 0.006168213 9 1 0.000160007 -0.004470921 0.003473747 10 1 -0.000949632 -0.006271734 -0.003379299 11 1 0.006014598 0.007167188 0.000246508 12 1 -0.003672522 0.003701153 0.004245237 13 1 -0.007417824 0.000336697 0.000426062 14 1 0.002650097 0.003385559 0.003558162 ------------------------------------------------------------------- Cartesian Forces: Max 0.036506469 RMS 0.010098162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040953163 RMS 0.007329877 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.30D-02 DEPred=-2.53D-02 R= 9.08D-01 TightC=F SS= 1.41D+00 RLast= 1.66D+00 DXNew= 2.4000D+00 4.9817D+00 Trust test= 9.08D-01 RLast= 1.66D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00484 0.00554 0.00562 0.00609 0.00676 Eigenvalues --- 0.00811 0.01252 0.03538 0.03721 0.05745 Eigenvalues --- 0.06073 0.08955 0.09550 0.10307 0.12548 Eigenvalues --- 0.15630 0.15884 0.15986 0.16378 0.20657 Eigenvalues --- 0.21196 0.22074 0.28686 0.29345 0.30042 Eigenvalues --- 0.30723 0.31014 0.31351 0.31369 0.31377 Eigenvalues --- 0.31383 0.31432 0.31459 0.31618 0.32404 Eigenvalues --- 0.52012 RFO step: Lambda=-1.52389392D-02 EMin= 4.84379601D-03 Quartic linear search produced a step of 0.11838. Iteration 1 RMS(Cart)= 0.07967768 RMS(Int)= 0.00349727 Iteration 2 RMS(Cart)= 0.00403343 RMS(Int)= 0.00096241 Iteration 3 RMS(Cart)= 0.00000799 RMS(Int)= 0.00096238 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00096238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81105 0.01299 -0.00091 0.03111 0.03006 2.84112 R2 2.49877 0.03463 -0.01066 0.08360 0.07275 2.57152 R3 2.03825 0.00633 -0.00073 0.01995 0.01922 2.05747 R4 2.94290 -0.00166 -0.00139 -0.01207 -0.01337 2.92953 R5 2.06727 0.00353 -0.00047 0.01616 0.01569 2.08296 R6 2.12181 -0.00121 0.00204 -0.00172 0.00032 2.12214 R7 2.82102 0.00734 0.00197 0.01860 0.02069 2.84171 R8 2.06392 0.00360 -0.00068 0.01592 0.01524 2.07916 R9 2.12629 -0.00214 0.00147 -0.00653 -0.00506 2.12124 R10 2.48885 0.04095 -0.01210 0.08707 0.07511 2.56396 R11 2.02522 0.00767 -0.00209 0.02306 0.02097 2.04619 R12 2.75579 0.00872 -0.00040 0.01421 0.01379 2.76958 R13 2.04378 0.00570 -0.00175 0.01392 0.01217 2.05595 R14 2.03463 0.00700 -0.00226 0.02063 0.01837 2.05300 A1 2.12831 0.00239 0.00483 0.01398 0.01491 2.14322 A2 2.02641 -0.00286 -0.00709 -0.01173 -0.01934 2.00707 A3 2.12780 0.00053 0.00591 -0.00049 0.00485 2.13265 A4 1.97875 0.00351 -0.00011 0.00881 0.00574 1.98449 A5 1.97134 -0.00184 0.00133 -0.02387 -0.02247 1.94887 A6 1.84973 0.00004 -0.00103 0.01855 0.01716 1.86690 A7 1.99021 -0.00330 -0.00396 -0.03222 -0.03582 1.95439 A8 1.81372 0.00190 0.00528 0.04187 0.04739 1.86111 A9 1.84061 0.00004 -0.00095 -0.00288 -0.00333 1.83728 A10 1.98628 0.00266 0.00074 0.01494 0.01326 1.99955 A11 1.96281 -0.00201 -0.00375 -0.01988 -0.02310 1.93971 A12 1.81429 0.00275 0.00466 0.04279 0.04767 1.86196 A13 1.99300 -0.00194 0.00018 -0.03081 -0.03025 1.96275 A14 1.85335 -0.00149 -0.00017 -0.00147 -0.00217 1.85119 A15 1.83358 0.00035 -0.00100 0.00294 0.00200 1.83558 A16 2.06229 0.00533 0.00631 0.03711 0.04043 2.10272 A17 2.06975 -0.00531 -0.00679 -0.02584 -0.03348 2.03626 A18 2.15069 0.00003 0.00412 -0.01094 -0.00779 2.14291 A19 2.12361 -0.00815 0.00247 -0.01924 -0.01934 2.10427 A20 2.14580 0.00296 -0.00049 -0.00793 -0.00851 2.13729 A21 2.01049 0.00511 0.00176 0.02843 0.03017 2.04066 A22 2.09795 -0.00394 0.00342 0.00315 0.00384 2.10179 A23 2.13873 0.00248 0.00005 -0.00557 -0.00530 2.13344 A24 2.04155 0.00141 -0.00176 0.00716 0.00560 2.04715 D1 -0.00525 -0.00087 -0.02250 -0.09498 -0.11765 -0.12290 D2 2.29273 -0.00405 -0.02709 -0.15599 -0.18350 2.10922 D3 -1.98360 -0.00492 -0.02816 -0.16056 -0.18897 -2.17257 D4 3.09771 0.00096 -0.05898 -0.04425 -0.10267 2.99504 D5 -0.88750 -0.00223 -0.06356 -0.10526 -0.16853 -1.05602 D6 1.11936 -0.00309 -0.06463 -0.10983 -0.17399 0.94537 D7 -0.32654 0.00218 0.02699 0.11109 0.13746 -0.18908 D8 2.92503 0.00253 0.01460 0.05809 0.07187 2.99690 D9 2.85592 0.00032 0.06357 0.05764 0.12192 2.97785 D10 -0.17569 0.00067 0.05118 0.00464 0.05634 -0.11936 D11 0.46567 -0.00063 -0.00161 -0.00379 -0.00537 0.46030 D12 2.76667 -0.00283 -0.00432 -0.05335 -0.05784 2.70883 D13 -1.54254 -0.00179 -0.00446 -0.03502 -0.03991 -1.58245 D14 -1.82301 0.00182 0.00046 0.05351 0.05403 -1.76897 D15 0.47800 -0.00038 -0.00225 0.00394 0.00156 0.47956 D16 2.45197 0.00066 -0.00239 0.02227 0.01950 2.47146 D17 2.46565 0.00219 0.00017 0.04702 0.04768 2.51332 D18 -1.51653 -0.00002 -0.00254 -0.00255 -0.00480 -1.52133 D19 0.45744 0.00102 -0.00269 0.01578 0.01314 0.47058 D20 -0.64114 0.00110 0.01983 0.08329 0.10383 -0.53731 D21 2.53165 -0.00056 0.05467 0.07171 0.12582 2.65747 D22 -2.92738 0.00333 0.02446 0.12788 0.15312 -2.77426 D23 0.24540 0.00167 0.05929 0.11630 0.17512 0.42052 D24 1.34388 0.00488 0.02568 0.14167 0.16771 1.51159 D25 -1.76652 0.00321 0.06052 0.13008 0.18971 -1.57681 D26 0.34071 -0.00306 -0.01626 -0.08533 -0.10130 0.23941 D27 -2.89203 -0.00398 0.00809 -0.06640 -0.05852 -2.95055 D28 -2.83362 -0.00141 -0.05106 -0.07340 -0.12509 -2.95871 D29 0.21682 -0.00233 -0.02671 -0.05447 -0.08231 0.13451 D30 0.16473 -0.00083 -0.00645 -0.01705 -0.02389 0.14084 D31 -3.08086 -0.00107 0.00545 0.03229 0.03786 -3.04300 D32 -2.89234 0.00007 -0.02864 -0.03303 -0.06264 -2.95498 D33 0.14525 -0.00017 -0.01675 0.01631 -0.00088 0.14437 Item Value Threshold Converged? Maximum Force 0.040953 0.000450 NO RMS Force 0.007330 0.000300 NO Maximum Displacement 0.305791 0.001800 NO RMS Displacement 0.079185 0.001200 NO Predicted change in Energy=-1.003728D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.402937 -1.332776 4.068251 2 6 0 -2.912097 -1.334963 4.262583 3 6 0 -2.292175 0.083597 4.344063 4 6 0 -3.232559 1.149575 4.834660 5 6 0 -4.563672 1.059666 4.587827 6 6 0 -5.150408 -0.196531 4.112766 7 1 0 -1.343799 0.070702 4.901696 8 1 0 -2.614005 -1.965091 5.116428 9 1 0 -2.464628 -1.829924 3.359320 10 1 0 -4.841870 -2.308247 3.865256 11 1 0 -2.785750 1.997359 5.338711 12 1 0 -5.248410 1.885209 4.770247 13 1 0 -6.202542 -0.184042 3.842341 14 1 0 -2.012970 0.373909 3.296307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503454 0.000000 3 C 2.556853 1.550243 0.000000 4 C 2.849427 2.569610 1.503767 0.000000 5 C 2.453482 2.927069 2.484317 1.356788 0.000000 6 C 1.360789 2.515652 2.881226 2.451790 1.465596 7 H 3.467377 2.200889 1.100244 2.176206 3.382920 8 H 2.167665 1.102257 2.212971 3.187968 3.637276 9 H 2.122918 1.122987 2.158940 3.412295 3.776897 10 H 1.088767 2.197539 3.528615 3.935246 3.455770 11 H 3.913970 3.504053 2.212561 1.082795 2.145717 12 H 3.400449 4.010685 3.488089 2.146850 1.087963 13 H 2.146905 3.511161 3.951496 3.403532 2.188253 14 H 3.036546 2.159250 1.122510 2.110826 2.940131 6 7 8 9 10 6 C 0.000000 7 H 3.896677 0.000000 8 H 3.250920 2.409146 0.000000 9 H 3.232502 2.692129 1.768618 0.000000 10 H 2.148442 4.355469 2.578095 2.477105 0.000000 11 H 3.450754 2.445857 3.972394 4.320787 4.993691 12 H 2.185298 4.307633 4.678113 4.852049 4.309218 13 H 1.086403 4.979408 4.203930 4.112692 2.522736 14 H 3.291736 1.765502 3.024071 2.250521 3.939587 11 12 13 14 11 H 0.000000 12 H 2.529906 0.000000 13 H 4.321123 2.460321 0.000000 14 H 2.721065 3.863237 4.261687 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -0.220363 1.410776 0.053575 2 6 0 -1.373308 0.448171 0.120526 3 6 0 -0.976677 -1.020844 -0.176008 4 6 0 0.456380 -1.355987 0.132764 5 6 0 1.423274 -0.410513 0.022900 6 6 0 1.069529 1.006237 -0.102227 7 1 0 -1.682654 -1.724254 0.290199 8 1 0 -1.927555 0.542475 1.068622 9 1 0 -2.100962 0.752312 -0.678922 10 1 0 -0.494906 2.462511 0.115968 11 1 0 0.669928 -2.385630 0.390983 12 1 0 2.483292 -0.651535 0.066871 13 1 0 1.879344 1.707962 -0.281260 14 1 0 -1.099499 -1.170873 -1.281646 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0551349 4.9328901 2.6136071 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.5015969173 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr 3 Lab\Comp\cyclohexadiene_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.987237 0.001001 -0.003507 0.159219 Ang= 18.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.356007598690E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 1.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008635625 0.017352919 0.000310792 2 6 0.000651942 0.004267506 -0.008017308 3 6 -0.004594261 -0.001587168 -0.004191620 4 6 -0.014782245 -0.005672805 -0.005996894 5 6 0.014208265 -0.001784797 0.002417721 6 6 0.014626451 -0.014899331 0.000278197 7 1 -0.000760100 -0.000941674 0.003115227 8 1 -0.001868895 0.001723579 0.002821932 9 1 -0.001020529 -0.000208185 0.004641925 10 1 -0.000018169 0.001997778 -0.001131429 11 1 0.000458913 0.001396638 -0.001967430 12 1 0.000824216 -0.001488168 0.002311344 13 1 0.000244339 -0.000903151 0.002184960 14 1 0.000665698 0.000746860 0.003222581 ------------------------------------------------------------------- Cartesian Forces: Max 0.017352919 RMS 0.006012432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022672004 RMS 0.003860767 Search for a local minimum. Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -7.63D-03 DEPred=-1.00D-02 R= 7.60D-01 TightC=F SS= 1.41D+00 RLast= 6.48D-01 DXNew= 4.0363D+00 1.9436D+00 Trust test= 7.60D-01 RLast= 6.48D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00507 0.00548 0.00563 0.00580 0.00647 Eigenvalues --- 0.00761 0.01239 0.03460 0.03658 0.05592 Eigenvalues --- 0.05929 0.09259 0.09642 0.10084 0.12480 Eigenvalues --- 0.15686 0.15969 0.15997 0.16346 0.20793 Eigenvalues --- 0.21263 0.22036 0.28694 0.29349 0.30186 Eigenvalues --- 0.30738 0.31062 0.31297 0.31360 0.31378 Eigenvalues --- 0.31404 0.31446 0.31499 0.31533 0.32397 Eigenvalues --- 0.74811 RFO step: Lambda=-6.23044068D-03 EMin= 5.06528174D-03 Quartic linear search produced a step of 0.05993. Iteration 1 RMS(Cart)= 0.07999340 RMS(Int)= 0.00350451 Iteration 2 RMS(Cart)= 0.00437607 RMS(Int)= 0.00116605 Iteration 3 RMS(Cart)= 0.00000809 RMS(Int)= 0.00116603 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00116603 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84112 -0.00418 0.00180 -0.00783 -0.00596 2.83515 R2 2.57152 -0.02267 0.00436 -0.04990 -0.04562 2.52590 R3 2.05747 -0.00157 0.00115 -0.00358 -0.00243 2.05504 R4 2.92953 -0.00655 -0.00080 -0.01539 -0.01585 2.91368 R5 2.08296 0.00070 0.00094 0.00168 0.00262 2.08559 R6 2.12214 -0.00405 0.00002 -0.01420 -0.01418 2.10796 R7 2.84171 -0.00574 0.00124 -0.01192 -0.01076 2.83095 R8 2.07916 0.00093 0.00091 0.00251 0.00343 2.08259 R9 2.12124 -0.00265 -0.00030 -0.01004 -0.01035 2.11089 R10 2.56396 -0.01781 0.00450 -0.02334 -0.01899 2.54497 R11 2.04619 0.00037 0.00126 0.00345 0.00470 2.05089 R12 2.76958 -0.00371 0.00083 -0.00825 -0.00756 2.76202 R13 2.05595 -0.00126 0.00073 -0.00172 -0.00099 2.05497 R14 2.05300 -0.00079 0.00110 0.00026 0.00136 2.05436 A1 2.14322 0.00048 0.00089 0.00478 0.00117 2.14439 A2 2.00707 0.00072 -0.00116 0.00289 0.00174 2.00881 A3 2.13265 -0.00117 0.00029 -0.00555 -0.00527 2.12738 A4 1.98449 -0.00081 0.00034 0.00558 0.00291 1.98740 A5 1.94887 -0.00121 -0.00135 -0.02569 -0.02671 1.92216 A6 1.86690 0.00127 0.00103 0.01942 0.02117 1.88807 A7 1.95439 0.00008 -0.00215 -0.01525 -0.01680 1.93759 A8 1.86111 0.00080 0.00284 0.01591 0.01906 1.88017 A9 1.83728 0.00014 -0.00020 0.00434 0.00415 1.84143 A10 1.99955 -0.00259 0.00079 0.00098 -0.00134 1.99821 A11 1.93971 0.00075 -0.00138 -0.01050 -0.01139 1.92832 A12 1.86196 0.00142 0.00286 0.01748 0.02118 1.88313 A13 1.96275 0.00002 -0.00181 -0.01862 -0.01935 1.94340 A14 1.85119 0.00070 -0.00013 0.00766 0.00786 1.85905 A15 1.83558 0.00003 0.00012 0.00714 0.00703 1.84262 A16 2.10272 0.00116 0.00242 0.02185 0.02054 2.12326 A17 2.03626 -0.00065 -0.00201 -0.01217 -0.01307 2.02320 A18 2.14291 -0.00046 -0.00047 -0.00683 -0.00619 2.13672 A19 2.10427 0.00059 -0.00116 0.00956 0.00504 2.10932 A20 2.13729 -0.00082 -0.00051 -0.00360 -0.00253 2.13476 A21 2.04066 0.00019 0.00181 -0.00657 -0.00310 2.03757 A22 2.10179 0.00155 0.00023 0.00874 0.00575 2.10754 A23 2.13344 -0.00126 -0.00032 -0.00365 -0.00239 2.13105 A24 2.04715 -0.00034 0.00034 -0.00526 -0.00338 2.04377 D1 -0.12290 -0.00118 -0.00705 -0.14695 -0.15403 -0.27693 D2 2.10922 -0.00281 -0.01100 -0.18552 -0.19676 1.91246 D3 -2.17257 -0.00254 -0.01132 -0.18244 -0.19383 -2.36640 D4 2.99504 0.00018 -0.00615 -0.04789 -0.05405 2.94099 D5 -1.05602 -0.00144 -0.01010 -0.08646 -0.09677 -1.15280 D6 0.94537 -0.00117 -0.01043 -0.08338 -0.09385 0.85152 D7 -0.18908 0.00081 0.00824 0.15373 0.16158 -0.02750 D8 2.99690 0.00231 0.00431 0.15848 0.16215 -3.12413 D9 2.97785 -0.00068 0.00731 0.04752 0.05482 3.03267 D10 -0.11936 0.00082 0.00338 0.05226 0.05539 -0.06397 D11 0.46030 -0.00065 -0.00032 0.00357 0.00261 0.46291 D12 2.70883 -0.00219 -0.00347 -0.03105 -0.03513 2.67370 D13 -1.58245 -0.00098 -0.00239 -0.01812 -0.02079 -1.60324 D14 -1.76897 0.00165 0.00324 0.04760 0.05070 -1.71828 D15 0.47956 0.00011 0.00009 0.01298 0.01296 0.49252 D16 2.47146 0.00132 0.00117 0.02591 0.02730 2.49876 D17 2.51332 0.00098 0.00286 0.04100 0.04352 2.55685 D18 -1.52133 -0.00057 -0.00029 0.00638 0.00578 -1.51555 D19 0.47058 0.00064 0.00079 0.01931 0.02012 0.49070 D20 -0.53731 0.00148 0.00622 0.13712 0.14322 -0.39409 D21 2.65747 0.00057 0.00754 0.07889 0.08611 2.74358 D22 -2.77426 0.00269 0.00918 0.16795 0.17718 -2.59708 D23 0.42052 0.00178 0.01049 0.10972 0.12007 0.54059 D24 1.51159 0.00224 0.01005 0.16434 0.17405 1.68564 D25 -1.57681 0.00133 0.01137 0.10611 0.11694 -1.45987 D26 0.23941 -0.00079 -0.00607 -0.13957 -0.14644 0.09297 D27 -2.95055 -0.00183 -0.00351 -0.15524 -0.15956 -3.11011 D28 -2.95871 0.00017 -0.00750 -0.07777 -0.08573 -3.04444 D29 0.13451 -0.00087 -0.00493 -0.09343 -0.09885 0.03566 D30 0.14084 0.00061 -0.00143 -0.00234 -0.00451 0.13633 D31 -3.04300 -0.00085 0.00227 -0.00684 -0.00504 -3.04804 D32 -2.95498 0.00162 -0.00375 0.01243 0.00791 -2.94707 D33 0.14437 0.00016 -0.00005 0.00794 0.00737 0.15174 Item Value Threshold Converged? Maximum Force 0.022672 0.000450 NO RMS Force 0.003861 0.000300 NO Maximum Displacement 0.276250 0.001800 NO RMS Displacement 0.080055 0.001200 NO Predicted change in Energy=-4.147816D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.398030 -1.305602 3.984143 2 6 0 -2.921553 -1.322537 4.249893 3 6 0 -2.286491 0.079977 4.333328 4 6 0 -3.228812 1.164014 4.758913 5 6 0 -4.561786 1.039351 4.612809 6 6 0 -5.150025 -0.211174 4.136967 7 1 0 -1.386327 0.058571 4.968763 8 1 0 -2.706011 -1.909354 5.159408 9 1 0 -2.424126 -1.871521 3.415933 10 1 0 -4.831646 -2.269410 3.727888 11 1 0 -2.771019 2.047329 5.192526 12 1 0 -5.253623 1.830716 4.891434 13 1 0 -6.221985 -0.216926 3.956129 14 1 0 -1.926387 0.355009 3.312323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500298 0.000000 3 C 2.549580 1.541854 0.000000 4 C 2.840131 2.556648 1.498075 0.000000 5 C 2.433278 2.898377 2.485051 1.346739 0.000000 6 C 1.336647 2.492783 2.884988 2.443157 1.461596 7 H 3.449754 2.186585 1.102057 2.158887 3.342480 8 H 2.146787 1.103644 2.194503 3.143137 3.526689 9 H 2.130593 1.115485 2.160765 3.415493 3.804639 10 H 1.087481 2.194883 3.516247 3.926893 3.435667 11 H 3.917844 3.502458 2.200786 1.085283 2.135167 12 H 3.375161 3.974057 3.490049 2.135863 1.087441 13 H 2.124338 3.493068 3.964662 3.392719 2.183053 14 H 3.052538 2.164152 1.117036 2.107943 3.017436 6 7 8 9 10 6 C 0.000000 7 H 3.863944 0.000000 8 H 3.146809 2.377107 0.000000 9 H 3.272181 2.685808 1.766521 0.000000 10 H 2.122509 4.339296 2.587898 2.460038 0.000000 11 H 3.445970 2.433639 3.957355 4.316712 5.002557 12 H 2.179282 4.254698 4.533240 4.887711 4.282866 13 H 1.087122 4.948223 4.083414 4.177706 2.489543 14 H 3.375269 1.767296 3.024380 2.283837 3.937105 11 12 13 14 11 H 0.000000 12 H 2.510159 0.000000 13 H 4.308676 2.450584 0.000000 14 H 2.666930 3.967594 4.381068 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 0.080468 1.418777 -0.018885 2 6 0 -1.235111 0.716144 0.143749 3 6 0 -1.175535 -0.795995 -0.151546 4 6 0 0.169496 -1.418686 0.066111 5 6 0 1.299419 -0.686244 0.043480 6 6 0 1.246976 0.769118 -0.080750 7 1 0 -1.960129 -1.329622 0.408976 8 1 0 -1.645801 0.906988 1.150200 9 1 0 -1.963614 1.172548 -0.567085 10 1 0 0.027611 2.504926 -0.008895 11 1 0 0.173329 -2.489033 0.245505 12 1 0 2.283309 -1.131308 0.171572 13 1 0 2.194669 1.291896 -0.182806 14 1 0 -1.423647 -0.945074 -1.230428 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0839956 5.0039915 2.6309809 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.8701484138 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr 3 Lab\Comp\cyclohexadiene_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994600 0.000591 -0.005582 0.103631 Ang= 11.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.321748161371E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002564048 -0.007251884 0.004796981 2 6 0.002513684 0.000749246 -0.007824966 3 6 -0.000401675 0.000503992 -0.005643371 4 6 -0.006926146 -0.002272551 0.002831895 5 6 0.005146600 0.002097898 0.003000472 6 6 -0.003702798 0.004678657 0.000509066 7 1 0.000297043 -0.000559256 0.002153746 8 1 -0.001235606 0.000292412 0.002712216 9 1 0.000020191 -0.000590070 0.002173083 10 1 0.000382213 -0.000275738 -0.002657150 11 1 0.000266391 0.001338287 -0.001682155 12 1 0.000410796 0.000472734 -0.000609699 13 1 -0.000518806 0.000591473 -0.000608417 14 1 0.001184065 0.000224800 0.000848300 ------------------------------------------------------------------- Cartesian Forces: Max 0.007824966 RMS 0.002904977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007601982 RMS 0.001391996 Search for a local minimum. Step number 7 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -3.43D-03 DEPred=-4.15D-03 R= 8.26D-01 TightC=F SS= 1.41D+00 RLast= 6.13D-01 DXNew= 4.0363D+00 1.8393D+00 Trust test= 8.26D-01 RLast= 6.13D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00536 0.00559 0.00563 0.00607 0.00632 Eigenvalues --- 0.00733 0.01721 0.03086 0.03699 0.05547 Eigenvalues --- 0.05882 0.09412 0.09646 0.09923 0.12426 Eigenvalues --- 0.15681 0.15954 0.16013 0.16365 0.20920 Eigenvalues --- 0.21390 0.21964 0.28473 0.29667 0.30183 Eigenvalues --- 0.30964 0.31127 0.31340 0.31359 0.31376 Eigenvalues --- 0.31397 0.31450 0.31490 0.32353 0.33879 Eigenvalues --- 0.71776 RFO step: Lambda=-2.15511105D-03 EMin= 5.36339873D-03 Quartic linear search produced a step of 0.12751. Iteration 1 RMS(Cart)= 0.04132225 RMS(Int)= 0.00160962 Iteration 2 RMS(Cart)= 0.00159748 RMS(Int)= 0.00044568 Iteration 3 RMS(Cart)= 0.00000189 RMS(Int)= 0.00044568 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044568 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83515 0.00029 -0.00076 0.00199 0.00141 2.83656 R2 2.52590 0.00760 -0.00582 0.01487 0.00900 2.53490 R3 2.05504 0.00072 -0.00031 0.00415 0.00384 2.05888 R4 2.91368 0.00026 -0.00202 -0.00806 -0.00983 2.90385 R5 2.08559 0.00184 0.00033 0.00866 0.00900 2.09458 R6 2.10796 -0.00133 -0.00181 -0.00719 -0.00900 2.09897 R7 2.83095 0.00196 -0.00137 0.00632 0.00496 2.83591 R8 2.08259 0.00150 0.00044 0.00760 0.00803 2.09062 R9 2.11089 -0.00034 -0.00132 -0.00345 -0.00477 2.10612 R10 2.54497 -0.00534 -0.00242 -0.02292 -0.02554 2.51943 R11 2.05089 0.00053 0.00060 0.00490 0.00550 2.05639 R12 2.76202 0.00159 -0.00096 0.00564 0.00444 2.76646 R13 2.05497 -0.00007 -0.00013 0.00031 0.00019 2.05515 R14 2.05436 0.00061 0.00017 0.00322 0.00340 2.05776 A1 2.14439 -0.00146 0.00015 -0.00340 -0.00402 2.14037 A2 2.00881 0.00048 0.00022 -0.00274 -0.00368 2.00513 A3 2.12738 0.00105 -0.00067 0.01213 0.01031 2.13768 A4 1.98740 -0.00002 0.00037 0.00061 0.00041 1.98782 A5 1.92216 -0.00117 -0.00341 -0.03454 -0.03872 1.88344 A6 1.88807 0.00089 0.00270 0.02810 0.02991 1.91798 A7 1.93759 -0.00012 -0.00214 -0.02706 -0.03018 1.90741 A8 1.88017 0.00043 0.00243 0.03258 0.03444 1.91460 A9 1.84143 0.00009 0.00053 0.00424 0.00561 1.84704 A10 1.99821 0.00019 -0.00017 -0.00473 -0.00546 1.99275 A11 1.92832 -0.00050 -0.00145 -0.02243 -0.02457 1.90376 A12 1.88313 0.00049 0.00270 0.03157 0.03418 1.91731 A13 1.94340 -0.00069 -0.00247 -0.02323 -0.02649 1.91691 A14 1.85905 0.00055 0.00100 0.01868 0.01946 1.87851 A15 1.84262 0.00005 0.00090 0.00512 0.00648 1.84910 A16 2.12326 0.00182 0.00262 0.01470 0.01676 2.14003 A17 2.02320 -0.00080 -0.00167 -0.01400 -0.01606 2.00714 A18 2.13672 -0.00101 -0.00079 -0.00049 -0.00170 2.13502 A19 2.10932 -0.00015 0.00064 -0.00721 -0.00759 2.10173 A20 2.13476 -0.00034 -0.00032 -0.00110 -0.00189 2.13287 A21 2.03757 0.00053 -0.00039 0.01186 0.01099 2.04856 A22 2.10754 -0.00038 0.00073 -0.00200 -0.00152 2.10602 A23 2.13105 0.00065 -0.00030 0.00420 0.00384 2.13489 A24 2.04377 -0.00025 -0.00043 -0.00109 -0.00158 2.04219 D1 -0.27693 0.00064 -0.01964 0.00296 -0.01667 -0.29360 D2 1.91246 -0.00048 -0.02509 -0.06045 -0.08507 1.82739 D3 -2.36640 -0.00051 -0.02472 -0.05814 -0.08318 -2.44958 D4 2.94099 -0.00052 -0.00689 -0.08504 -0.09178 2.84922 D5 -1.15280 -0.00164 -0.01234 -0.14845 -0.16018 -1.31298 D6 0.85152 -0.00167 -0.01197 -0.14614 -0.15829 0.69324 D7 -0.02750 -0.00062 0.02060 -0.02429 -0.00382 -0.03132 D8 -3.12413 -0.00094 0.02068 -0.05450 -0.03426 3.12480 D9 3.03267 0.00059 0.00699 0.06888 0.07629 3.10896 D10 -0.06397 0.00027 0.00706 0.03867 0.04586 -0.01811 D11 0.46291 -0.00016 0.00033 0.00097 0.00150 0.46442 D12 2.67370 -0.00138 -0.00448 -0.05344 -0.05766 2.61605 D13 -1.60324 -0.00130 -0.00265 -0.04148 -0.04424 -1.64748 D14 -1.71828 0.00153 0.00646 0.06874 0.07505 -1.64323 D15 0.49252 0.00032 0.00165 0.01432 0.01589 0.50841 D16 2.49876 0.00039 0.00348 0.02629 0.02930 2.52806 D17 2.55685 0.00125 0.00555 0.05939 0.06538 2.62223 D18 -1.51555 0.00003 0.00074 0.00497 0.00622 -1.50933 D19 0.49070 0.00011 0.00257 0.01694 0.01964 0.51033 D20 -0.39409 -0.00054 0.01826 0.01290 0.03125 -0.36283 D21 2.74358 0.00030 0.01098 0.07140 0.08217 2.82576 D22 -2.59708 0.00058 0.02259 0.06726 0.08974 -2.50733 D23 0.54059 0.00141 0.01531 0.12576 0.14066 0.68126 D24 1.68564 0.00056 0.02219 0.06235 0.08481 1.77045 D25 -1.45987 0.00140 0.01491 0.12086 0.13573 -1.32415 D26 0.09297 0.00019 -0.01867 -0.03454 -0.05341 0.03956 D27 -3.11011 0.00088 -0.02035 0.03675 0.01603 -3.09408 D28 -3.04444 -0.00071 -0.01093 -0.09685 -0.10800 3.13075 D29 0.03566 -0.00001 -0.01260 -0.02556 -0.03856 -0.00290 D30 0.13633 0.00023 -0.00058 0.04065 0.03987 0.17619 D31 -3.04804 0.00056 -0.00064 0.06953 0.06887 -2.97918 D32 -2.94707 -0.00039 0.00101 -0.02642 -0.02590 -2.97297 D33 0.15174 -0.00007 0.00094 0.00247 0.00310 0.15484 Item Value Threshold Converged? Maximum Force 0.007602 0.000450 NO RMS Force 0.001392 0.000300 NO Maximum Displacement 0.161558 0.001800 NO RMS Displacement 0.041399 0.001200 NO Predicted change in Energy=-1.295191D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.398689 -1.310825 3.982527 2 6 0 -2.918654 -1.321728 4.232537 3 6 0 -2.290334 0.078406 4.310856 4 6 0 -3.239403 1.154193 4.751372 5 6 0 -4.563363 1.025119 4.662185 6 6 0 -5.155091 -0.218119 4.164830 7 1 0 -1.418209 0.045848 4.990749 8 1 0 -2.737836 -1.857972 5.185591 9 1 0 -2.407159 -1.918254 3.447528 10 1 0 -4.813203 -2.259257 3.642395 11 1 0 -2.766402 2.067358 5.107128 12 1 0 -5.243966 1.825545 4.942973 13 1 0 -6.225913 -0.211705 3.967237 14 1 0 -1.889599 0.369834 3.312550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501042 0.000000 3 C 2.546158 1.536650 0.000000 4 C 2.830438 2.549952 1.500701 0.000000 5 C 2.438377 2.897819 2.487239 1.333224 0.000000 6 C 1.341411 2.494831 2.883761 2.428401 1.463948 7 H 3.426417 2.167138 1.106308 2.145338 3.310426 8 H 2.122537 1.108406 2.171400 3.084355 3.452349 9 H 2.149741 1.110725 2.178447 3.439850 3.845523 10 H 1.089511 2.194662 3.503765 3.918969 3.448117 11 H 3.916785 3.503426 2.194680 1.088192 2.124455 12 H 3.387294 3.977074 3.489414 2.122663 1.087541 13 H 2.132380 3.498641 3.961189 3.376357 2.185579 14 H 3.093383 2.183280 1.114510 2.123064 3.065930 6 7 8 9 10 6 C 0.000000 7 H 3.836157 0.000000 8 H 3.094218 2.324631 0.000000 9 H 3.310001 2.686494 1.770267 0.000000 10 H 2.134495 4.319438 2.617180 2.437888 0.000000 11 H 3.437611 2.432626 3.926218 4.332254 5.005440 12 H 2.188600 4.219718 4.461820 4.929488 4.308441 13 H 1.088919 4.922187 4.044905 4.214888 2.508733 14 H 3.425712 1.772999 3.031651 2.349773 3.945678 11 12 13 14 11 H 0.000000 12 H 2.494743 0.000000 13 H 4.296708 2.463061 0.000000 14 H 2.621237 4.003642 4.423846 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -0.019251 1.422204 -0.023703 2 6 0 -1.281993 0.628278 0.144500 3 6 0 -1.120124 -0.869792 -0.156966 4 6 0 0.270861 -1.392269 0.053464 5 6 0 1.342105 -0.598714 0.067319 6 6 0 1.193010 0.850424 -0.077297 7 1 0 -1.834219 -1.442818 0.464021 8 1 0 -1.628378 0.756059 1.189609 9 1 0 -2.084225 1.054275 -0.494764 10 1 0 -0.161668 2.499815 -0.097911 11 1 0 0.346478 -2.473667 0.148457 12 1 0 2.351212 -0.989091 0.177107 13 1 0 2.104534 1.430046 -0.214801 14 1 0 -1.401389 -1.075405 -1.215619 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1053176 4.9983954 2.6363842 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9197468111 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr 3 Lab\Comp\cyclohexadiene_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999409 -0.000183 -0.002892 -0.034260 Ang= -3.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.313811247084E-01 A.U. after 13 cycles NFock= 12 Conv=0.34D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000138868 -0.001374474 -0.003520946 2 6 -0.001394401 -0.001390436 -0.000131934 3 6 0.001735836 0.001607191 -0.001215382 4 6 0.011405923 0.002988656 0.000153519 5 6 -0.009972741 -0.000601926 -0.002106960 6 6 -0.002203550 -0.000861855 0.001497893 7 1 0.001253080 0.000204779 0.000254854 8 1 0.000402793 -0.001362247 0.001555840 9 1 -0.000519521 0.000981382 0.000823354 10 1 -0.000359430 0.001075748 0.000251500 11 1 0.000065967 0.000120387 0.000631155 12 1 -0.000885626 -0.000572533 0.000418964 13 1 0.000707988 -0.000121913 0.000518672 14 1 -0.000375186 -0.000692757 0.000869472 ------------------------------------------------------------------- Cartesian Forces: Max 0.011405923 RMS 0.002626182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011668873 RMS 0.001589583 Search for a local minimum. Step number 8 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -7.94D-04 DEPred=-1.30D-03 R= 6.13D-01 TightC=F SS= 1.41D+00 RLast= 4.40D-01 DXNew= 4.0363D+00 1.3192D+00 Trust test= 6.13D-01 RLast= 4.40D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00511 0.00553 0.00573 0.00621 0.00634 Eigenvalues --- 0.00754 0.02027 0.03193 0.03753 0.05524 Eigenvalues --- 0.05840 0.09545 0.09643 0.09709 0.12312 Eigenvalues --- 0.15705 0.15981 0.16050 0.16414 0.20983 Eigenvalues --- 0.21422 0.21967 0.28807 0.29766 0.30184 Eigenvalues --- 0.30638 0.31054 0.31344 0.31368 0.31385 Eigenvalues --- 0.31442 0.31485 0.31522 0.32315 0.40791 Eigenvalues --- 0.72658 RFO step: Lambda=-4.01159973D-04 EMin= 5.11279794D-03 Quartic linear search produced a step of -0.22218. Iteration 1 RMS(Cart)= 0.01586694 RMS(Int)= 0.00024038 Iteration 2 RMS(Cart)= 0.00025410 RMS(Int)= 0.00015178 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00015178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83656 0.00138 -0.00031 0.00108 0.00062 2.83718 R2 2.53490 0.00039 -0.00200 0.00066 -0.00144 2.53346 R3 2.05888 -0.00088 -0.00085 -0.00165 -0.00250 2.05637 R4 2.90385 0.00321 0.00218 0.00536 0.00753 2.91138 R5 2.09458 0.00206 -0.00200 0.00833 0.00633 2.10092 R6 2.09897 -0.00135 0.00200 -0.00579 -0.00379 2.09518 R7 2.83591 0.00089 -0.00110 0.00397 0.00296 2.83888 R8 2.09062 0.00114 -0.00178 0.00553 0.00375 2.09437 R9 2.10612 -0.00109 0.00106 -0.00368 -0.00262 2.10350 R10 2.51943 0.01167 0.00567 0.01054 0.01635 2.53578 R11 2.05639 0.00034 -0.00122 0.00121 -0.00001 2.05637 R12 2.76646 0.00057 -0.00099 0.00170 0.00074 2.76720 R13 2.05515 0.00024 -0.00004 -0.00066 -0.00070 2.05446 R14 2.05776 -0.00079 -0.00075 -0.00188 -0.00264 2.05512 A1 2.14037 0.00042 0.00089 -0.00258 -0.00213 2.13825 A2 2.00513 0.00057 0.00082 0.00306 0.00428 2.00941 A3 2.13768 -0.00099 -0.00229 -0.00048 -0.00237 2.13531 A4 1.98782 0.00165 -0.00009 0.00238 0.00204 1.98985 A5 1.88344 -0.00040 0.00860 -0.00915 -0.00032 1.88312 A6 1.91798 -0.00058 -0.00664 0.00505 -0.00125 1.91672 A7 1.90741 0.00014 0.00671 -0.00203 0.00498 1.91239 A8 1.91460 -0.00105 -0.00765 0.00296 -0.00447 1.91013 A9 1.84704 0.00016 -0.00125 0.00040 -0.00106 1.84598 A10 1.99275 -0.00053 0.00121 -0.00363 -0.00243 1.99032 A11 1.90376 0.00062 0.00546 -0.00347 0.00214 1.90590 A12 1.91731 -0.00045 -0.00759 0.00595 -0.00156 1.91575 A13 1.91691 0.00008 0.00588 -0.00544 0.00069 1.91760 A14 1.87851 0.00052 -0.00432 0.00749 0.00322 1.88173 A15 1.84910 -0.00023 -0.00144 -0.00052 -0.00208 1.84702 A16 2.14003 -0.00174 -0.00372 0.00114 -0.00262 2.13740 A17 2.00714 0.00097 0.00357 -0.00074 0.00287 2.01002 A18 2.13502 0.00079 0.00038 0.00003 0.00045 2.13547 A19 2.10173 0.00010 0.00169 0.00193 0.00347 2.10520 A20 2.13287 0.00090 0.00042 0.00084 0.00130 2.13417 A21 2.04856 -0.00099 -0.00244 -0.00264 -0.00505 2.04351 A22 2.10602 0.00013 0.00034 0.00180 0.00158 2.10760 A23 2.13489 -0.00007 -0.00085 -0.00013 -0.00096 2.13393 A24 2.04219 -0.00006 0.00035 -0.00113 -0.00076 2.04143 D1 -0.29360 -0.00103 0.00370 -0.05412 -0.05042 -0.34402 D2 1.82739 -0.00006 0.01890 -0.06173 -0.04298 1.78441 D3 -2.44958 -0.00040 0.01848 -0.06363 -0.04507 -2.49465 D4 2.84922 -0.00043 0.02039 -0.05036 -0.02999 2.81922 D5 -1.31298 0.00054 0.03559 -0.05797 -0.02255 -1.33552 D6 0.69324 0.00020 0.03517 -0.05987 -0.02464 0.66860 D7 -0.03132 0.00091 0.00085 0.06809 0.06890 0.03758 D8 3.12480 0.00065 0.00761 0.02299 0.03061 -3.12778 D9 3.10896 0.00027 -0.01695 0.06405 0.04701 -3.12721 D10 -0.01811 0.00000 -0.01019 0.01895 0.00872 -0.00939 D11 0.46442 0.00039 -0.00033 0.00958 0.00914 0.47356 D12 2.61605 0.00059 0.01281 -0.00274 0.00996 2.62601 D13 -1.64748 0.00041 0.00983 -0.00203 0.00780 -1.63968 D14 -1.64323 -0.00031 -0.01667 0.02120 0.00455 -1.63867 D15 0.50841 -0.00011 -0.00353 0.00888 0.00537 0.51378 D16 2.52806 -0.00028 -0.00651 0.00960 0.00321 2.53128 D17 2.62223 0.00000 -0.01453 0.02021 0.00553 2.62776 D18 -1.50933 0.00021 -0.00138 0.00789 0.00635 -1.50298 D19 0.51033 0.00003 -0.00436 0.00860 0.00419 0.51452 D20 -0.36283 0.00073 -0.00694 0.01978 0.01279 -0.35005 D21 2.82576 0.00016 -0.01826 0.00962 -0.00864 2.81712 D22 -2.50733 0.00024 -0.01994 0.03112 0.01120 -2.49614 D23 0.68126 -0.00033 -0.03125 0.02096 -0.01023 0.67103 D24 1.77045 0.00018 -0.01884 0.03047 0.01154 1.78199 D25 -1.32415 -0.00039 -0.03016 0.02031 -0.00988 -1.33403 D26 0.03956 -0.00012 0.01187 -0.00748 0.00439 0.04395 D27 -3.09408 -0.00071 -0.00356 -0.02730 -0.03087 -3.12496 D28 3.13075 0.00049 0.02400 0.00340 0.02741 -3.12503 D29 -0.00290 -0.00010 0.00857 -0.01642 -0.00786 -0.01076 D30 0.17619 -0.00055 -0.00886 -0.03666 -0.04553 0.13067 D31 -2.97918 -0.00031 -0.01530 0.00613 -0.00920 -2.98837 D32 -2.97297 0.00002 0.00575 -0.01776 -0.01201 -2.98499 D33 0.15484 0.00026 -0.00069 0.02502 0.02432 0.17916 Item Value Threshold Converged? Maximum Force 0.011669 0.000450 NO RMS Force 0.001590 0.000300 NO Maximum Displacement 0.073652 0.001800 NO RMS Displacement 0.015864 0.001200 NO Predicted change in Energy=-2.770965D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.398433 -1.307279 3.966612 2 6 0 -2.921607 -1.321060 4.236622 3 6 0 -2.284465 0.079786 4.308970 4 6 0 -3.233598 1.162286 4.738102 5 6 0 -4.565979 1.027093 4.653744 6 6 0 -5.160156 -0.225162 4.181402 7 1 0 -1.413556 0.049161 4.993724 8 1 0 -2.754866 -1.856074 5.196811 9 1 0 -2.403535 -1.922597 3.462660 10 1 0 -4.810614 -2.246612 3.603420 11 1 0 -2.762526 2.074294 5.099320 12 1 0 -5.249810 1.818254 4.951030 13 1 0 -6.231810 -0.223518 3.996297 14 1 0 -1.876866 0.359871 3.311743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501369 0.000000 3 C 2.551473 1.540634 0.000000 4 C 2.837390 2.552611 1.502270 0.000000 5 C 2.439162 2.896855 2.494306 1.341876 0.000000 6 C 1.340647 2.493019 2.894627 2.438555 1.464342 7 H 3.435750 2.173690 1.108291 2.148708 3.318088 8 H 2.125059 1.111758 2.181076 3.090323 3.447855 9 H 2.147603 1.108721 2.177143 3.439804 3.846493 10 H 1.088186 2.196802 3.505903 3.923654 3.446762 11 H 3.923551 3.506848 2.198012 1.088185 2.132512 12 H 3.385687 3.973185 3.496825 2.130902 1.087171 13 H 2.129951 3.495683 3.971309 3.385263 2.184321 14 H 3.092983 2.184586 1.113125 2.125816 3.078552 6 7 8 9 10 6 C 0.000000 7 H 3.843454 0.000000 8 H 3.078368 2.338863 0.000000 9 H 3.316147 2.685525 1.770632 0.000000 10 H 2.131315 4.329379 2.630117 2.432864 0.000000 11 H 3.446549 2.435577 3.931585 4.333897 5.010250 12 H 2.185387 4.224732 4.448128 4.930567 4.304891 13 H 1.087524 4.927960 4.024378 4.222242 2.503410 14 H 3.446530 1.772077 3.038878 2.347299 3.935188 11 12 13 14 11 H 0.000000 12 H 2.504820 0.000000 13 H 4.304943 2.458592 0.000000 14 H 2.630414 4.023792 4.446853 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 0.107627 1.419269 -0.040697 2 6 0 -1.217555 0.740361 0.151875 3 6 0 -1.198484 -0.769673 -0.153064 4 6 0 0.143054 -1.416662 0.043143 5 6 0 1.286097 -0.713949 0.059815 6 6 0 1.266347 0.745259 -0.061083 7 1 0 -1.957267 -1.277920 0.474822 8 1 0 -1.535281 0.903716 1.204667 9 1 0 -1.987377 1.233789 -0.475154 10 1 0 0.061947 2.501801 -0.141624 11 1 0 0.123814 -2.499805 0.145984 12 1 0 2.256662 -1.187018 0.186903 13 1 0 2.225100 1.242573 -0.188289 14 1 0 -1.510113 -0.944763 -1.207235 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0845972 4.9899452 2.6280661 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.8106726082 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr 3 Lab\Comp\cyclohexadiene_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999005 0.000102 -0.000855 0.044585 Ang= 5.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.311635807120E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000992647 -0.001727321 -0.000755480 2 6 -0.000250113 0.000019599 -0.000167506 3 6 -0.000212145 0.000630397 -0.000134613 4 6 0.000920443 -0.000015452 -0.000009438 5 6 0.000262491 -0.001268952 0.002364162 6 6 -0.000573002 0.002104461 -0.002001917 7 1 0.000045897 0.000020567 -0.000251219 8 1 0.000045685 0.000092830 0.000154985 9 1 0.000132316 0.000367483 0.000307061 10 1 -0.000296376 0.000196999 0.000516600 11 1 -0.000423601 -0.000022890 -0.000472572 12 1 -0.000146520 0.000131988 -0.000550654 13 1 -0.000105597 -0.000049843 0.000529972 14 1 -0.000392124 -0.000479866 0.000470620 ------------------------------------------------------------------- Cartesian Forces: Max 0.002364162 RMS 0.000761548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001291435 RMS 0.000321091 Search for a local minimum. Step number 9 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 9 DE= -2.18D-04 DEPred=-2.77D-04 R= 7.85D-01 TightC=F SS= 1.41D+00 RLast= 1.51D-01 DXNew= 4.0363D+00 4.5267D-01 Trust test= 7.85D-01 RLast= 1.51D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00384 0.00562 0.00566 0.00630 0.00732 Eigenvalues --- 0.01253 0.01999 0.03213 0.03750 0.05522 Eigenvalues --- 0.05820 0.09617 0.09657 0.09715 0.12195 Eigenvalues --- 0.15675 0.15939 0.16055 0.16169 0.20871 Eigenvalues --- 0.21081 0.21907 0.28850 0.29554 0.30069 Eigenvalues --- 0.30214 0.31061 0.31320 0.31358 0.31384 Eigenvalues --- 0.31442 0.31478 0.31629 0.32512 0.41210 Eigenvalues --- 0.68024 RFO step: Lambda=-2.65491501D-04 EMin= 3.83835799D-03 Quartic linear search produced a step of -0.16857. Iteration 1 RMS(Cart)= 0.01789169 RMS(Int)= 0.00038060 Iteration 2 RMS(Cart)= 0.00038909 RMS(Int)= 0.00021307 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00021307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83718 0.00005 -0.00010 0.00088 0.00079 2.83797 R2 2.53346 0.00129 0.00024 0.00339 0.00374 2.53720 R3 2.05637 -0.00023 0.00042 -0.00246 -0.00204 2.05433 R4 2.91138 -0.00010 -0.00127 0.00572 0.00435 2.91572 R5 2.10092 0.00010 -0.00107 0.00653 0.00546 2.10638 R6 2.09518 -0.00035 0.00064 -0.00544 -0.00480 2.09038 R7 2.83888 -0.00056 -0.00050 0.00114 0.00054 2.83942 R8 2.09437 -0.00012 -0.00063 0.00373 0.00310 2.09747 R9 2.10350 -0.00069 0.00044 -0.00474 -0.00430 2.09920 R10 2.53578 -0.00010 -0.00276 0.01123 0.00847 2.54425 R11 2.05637 -0.00036 0.00000 -0.00025 -0.00025 2.05612 R12 2.76720 -0.00034 -0.00013 -0.00031 -0.00034 2.76687 R13 2.05446 0.00004 0.00012 -0.00041 -0.00029 2.05417 R14 2.05512 0.00001 0.00044 -0.00162 -0.00117 2.05395 A1 2.13825 -0.00050 0.00036 -0.00682 -0.00653 2.13171 A2 2.00941 0.00059 -0.00072 0.00836 0.00756 2.01697 A3 2.13531 -0.00010 0.00040 -0.00208 -0.00175 2.13356 A4 1.98985 0.00016 -0.00034 -0.00028 -0.00080 1.98905 A5 1.88312 0.00017 0.00005 -0.00163 -0.00153 1.88159 A6 1.91672 0.00003 0.00021 0.00274 0.00303 1.91975 A7 1.91239 -0.00019 -0.00084 0.00190 0.00109 1.91348 A8 1.91013 -0.00024 0.00075 -0.00321 -0.00239 1.90775 A9 1.84598 0.00008 0.00018 0.00058 0.00074 1.84672 A10 1.99032 0.00017 0.00041 -0.00387 -0.00377 1.98655 A11 1.90590 0.00009 -0.00036 0.00200 0.00174 1.90764 A12 1.91575 -0.00043 0.00026 -0.00220 -0.00186 1.91390 A13 1.91760 -0.00018 -0.00012 -0.00175 -0.00175 1.91585 A14 1.88173 0.00030 -0.00054 0.00691 0.00645 1.88818 A15 1.84702 0.00003 0.00035 -0.00088 -0.00057 1.84645 A16 2.13740 -0.00010 0.00044 -0.00364 -0.00341 2.13400 A17 2.01002 0.00036 -0.00048 0.00503 0.00467 2.01468 A18 2.13547 -0.00026 -0.00008 -0.00127 -0.00122 2.13425 A19 2.10520 0.00033 -0.00059 0.00182 0.00035 2.10555 A20 2.13417 0.00001 -0.00022 0.00307 0.00202 2.13619 A21 2.04351 -0.00032 0.00085 -0.00323 -0.00320 2.04031 A22 2.10760 -0.00018 -0.00027 -0.00160 -0.00225 2.10535 A23 2.13393 0.00021 0.00016 0.00192 0.00157 2.13550 A24 2.04143 -0.00002 0.00013 0.00073 0.00036 2.04179 D1 -0.34402 -0.00006 0.00850 -0.04142 -0.03293 -0.37695 D2 1.78441 -0.00008 0.00724 -0.04036 -0.03317 1.75125 D3 -2.49465 0.00012 0.00760 -0.03912 -0.03155 -2.52619 D4 2.81922 0.00010 0.00506 -0.01418 -0.00905 2.81017 D5 -1.33552 0.00008 0.00380 -0.01312 -0.00929 -1.34482 D6 0.66860 0.00028 0.00415 -0.01188 -0.00767 0.66093 D7 0.03758 -0.00035 -0.01162 -0.00058 -0.01215 0.02543 D8 -3.12778 0.00028 -0.00516 0.05352 0.04843 -3.07935 D9 -3.12721 -0.00051 -0.00793 -0.02964 -0.03751 3.11846 D10 -0.00939 0.00011 -0.00147 0.02445 0.02307 0.01368 D11 0.47356 0.00032 -0.00154 0.03145 0.02984 0.50340 D12 2.62601 0.00028 -0.00168 0.02795 0.02621 2.65222 D13 -1.63968 0.00013 -0.00131 0.02679 0.02547 -1.61421 D14 -1.63867 0.00013 -0.00077 0.03234 0.03156 -1.60711 D15 0.51378 0.00009 -0.00091 0.02884 0.02793 0.54171 D16 2.53128 -0.00006 -0.00054 0.02768 0.02719 2.55847 D17 2.62776 0.00028 -0.00093 0.03238 0.03141 2.65916 D18 -1.50298 0.00025 -0.00107 0.02888 0.02777 -1.47520 D19 0.51452 0.00010 -0.00071 0.02772 0.02703 0.54155 D20 -0.35005 0.00009 -0.00216 0.02295 0.02081 -0.32924 D21 2.81712 0.00018 0.00146 0.01774 0.01926 2.83637 D22 -2.49614 -0.00002 -0.00189 0.02445 0.02257 -2.47356 D23 0.67103 0.00007 0.00172 0.01925 0.02102 0.69204 D24 1.78199 -0.00013 -0.00195 0.02263 0.02063 1.80263 D25 -1.33403 -0.00004 0.00167 0.01742 0.01908 -1.31495 D26 0.04395 -0.00059 -0.00074 -0.06670 -0.06742 -0.02346 D27 -3.12496 0.00019 0.00520 0.00721 0.01255 -3.11240 D28 -3.12503 -0.00067 -0.00462 -0.06103 -0.06567 3.09248 D29 -0.01076 0.00011 0.00133 0.01287 0.01430 0.00354 D30 0.13067 0.00069 0.00767 0.05699 0.06468 0.19535 D31 -2.98837 0.00009 0.00155 0.00565 0.00724 -2.98114 D32 -2.98499 -0.00005 0.00202 -0.01328 -0.01111 -2.99610 D33 0.17916 -0.00065 -0.00410 -0.06462 -0.06856 0.11060 Item Value Threshold Converged? Maximum Force 0.001291 0.000450 NO RMS Force 0.000321 0.000300 NO Maximum Displacement 0.058004 0.001800 NO RMS Displacement 0.017936 0.001200 NO Predicted change in Energy=-1.460163D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.395830 -1.304340 3.943208 2 6 0 -2.923952 -1.320513 4.241005 3 6 0 -2.281799 0.081044 4.303621 4 6 0 -3.228905 1.163637 4.737974 5 6 0 -4.565765 1.013225 4.684438 6 6 0 -5.157567 -0.221216 4.165115 7 1 0 -1.405795 0.053106 4.984637 8 1 0 -2.778952 -1.842780 5.214992 9 1 0 -2.392541 -1.932980 3.488593 10 1 0 -4.810923 -2.240463 3.578282 11 1 0 -2.760943 2.085695 5.076618 12 1 0 -5.252861 1.804549 4.973079 13 1 0 -6.232525 -0.223257 4.004423 14 1 0 -1.879464 0.352737 3.304472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501789 0.000000 3 C 2.553099 1.542934 0.000000 4 C 2.843287 2.551662 1.502558 0.000000 5 C 2.439141 2.887649 2.496094 1.346360 0.000000 6 C 1.342626 2.490633 2.894925 2.442483 1.464162 7 H 3.444931 2.178215 1.109931 2.148918 3.316226 8 H 2.126416 1.114647 2.186059 3.077100 3.410418 9 H 2.148263 1.106181 2.175506 3.442309 3.851373 10 H 1.087105 2.201401 3.508843 3.928812 3.445311 11 H 3.930625 3.510994 2.201302 1.088053 2.135738 12 H 3.385310 3.965572 3.499408 2.135987 1.087018 13 H 2.132119 3.493794 3.973708 3.388703 2.183895 14 H 3.079933 2.183533 1.110851 2.129196 3.091402 6 7 8 9 10 6 C 0.000000 7 H 3.850021 0.000000 8 H 3.064232 2.352235 0.000000 9 H 3.321625 2.675137 1.771413 0.000000 10 H 2.131172 4.339722 2.639294 2.439500 0.000000 11 H 3.449128 2.444648 3.930952 4.336738 5.016280 12 H 2.183027 4.227008 4.413814 4.935003 4.301498 13 H 1.086904 4.933003 4.001936 4.234939 2.504330 14 H 3.437454 1.771186 3.046221 2.349819 3.923405 11 12 13 14 11 H 0.000000 12 H 2.509864 0.000000 13 H 4.304967 2.451537 0.000000 14 H 2.630713 4.033834 4.446441 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 0.196924 1.411792 -0.054491 2 6 0 -1.163349 0.814720 0.165810 3 6 0 -1.246667 -0.691427 -0.158573 4 6 0 0.049687 -1.426299 0.034066 5 6 0 1.235499 -0.790760 0.085293 6 6 0 1.310810 0.662507 -0.076311 7 1 0 -2.038552 -1.157515 0.464023 8 1 0 -1.441429 0.984197 1.231825 9 1 0 -1.917162 1.359953 -0.432624 10 1 0 0.224099 2.494286 -0.150754 11 1 0 -0.033052 -2.508820 0.105908 12 1 0 2.176847 -1.322527 0.197969 13 1 0 2.301956 1.096649 -0.178818 14 1 0 -1.570129 -0.829416 -1.212291 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0725069 4.9908970 2.6298479 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.7785787417 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr 3 Lab\Comp\cyclohexadiene_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999487 -0.000704 -0.000838 0.032006 Ang= -3.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.312803489443E-01 A.U. after 13 cycles NFock= 12 Conv=0.21D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000120365 0.000612701 0.000990504 2 6 0.000037804 0.000717607 0.000570325 3 6 -0.000998121 -0.000262817 0.001191209 4 6 -0.004596788 -0.001454744 0.000597701 5 6 0.005430606 0.002026831 -0.004610393 6 6 0.000557565 -0.001628445 0.004145337 7 1 -0.000680260 -0.000210637 -0.000698991 8 1 -0.000125550 0.000956969 -0.001034971 9 1 0.000586541 -0.000355896 -0.000372532 10 1 0.000224185 0.000130501 -0.000607795 11 1 -0.000440284 -0.000709715 0.000369634 12 1 0.000303875 -0.000289004 0.001129982 13 1 0.000059607 0.000450968 -0.001388372 14 1 -0.000238814 0.000015679 -0.000281638 ------------------------------------------------------------------- Cartesian Forces: Max 0.005430606 RMS 0.001632303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005720572 RMS 0.000864149 Search for a local minimum. Step number 10 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= 1.17D-04 DEPred=-1.46D-04 R=-8.00D-01 Trust test=-8.00D-01 RLast= 1.91D-01 DXMaxT set to 1.20D+00 ITU= -1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00319 0.00567 0.00583 0.00677 0.00762 Eigenvalues --- 0.01996 0.02454 0.03197 0.03895 0.05527 Eigenvalues --- 0.05825 0.09574 0.09666 0.09716 0.12119 Eigenvalues --- 0.15625 0.15883 0.16063 0.16095 0.20725 Eigenvalues --- 0.21009 0.21911 0.28791 0.29377 0.30005 Eigenvalues --- 0.30333 0.31081 0.31317 0.31358 0.31384 Eigenvalues --- 0.31445 0.31484 0.31746 0.32551 0.43453 Eigenvalues --- 0.71573 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-1.05271843D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.35418 0.64582 Iteration 1 RMS(Cart)= 0.01059536 RMS(Int)= 0.00012876 Iteration 2 RMS(Cart)= 0.00014674 RMS(Int)= 0.00004804 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004804 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83797 -0.00094 -0.00051 -0.00038 -0.00090 2.83707 R2 2.53720 -0.00085 -0.00242 0.00254 0.00011 2.53730 R3 2.05433 0.00001 0.00132 -0.00057 0.00074 2.05508 R4 2.91572 -0.00180 -0.00281 -0.00112 -0.00391 2.91181 R5 2.10638 -0.00137 -0.00353 -0.00086 -0.00438 2.10199 R6 2.09038 0.00073 0.00310 -0.00012 0.00298 2.09336 R7 2.83942 -0.00114 -0.00035 -0.00205 -0.00240 2.83703 R8 2.09747 -0.00096 -0.00200 -0.00100 -0.00300 2.09446 R9 2.09920 0.00017 0.00278 -0.00114 0.00164 2.10084 R10 2.54425 -0.00572 -0.00547 -0.00256 -0.00803 2.53622 R11 2.05612 -0.00068 0.00016 -0.00121 -0.00104 2.05508 R12 2.76687 -0.00035 0.00022 -0.00036 -0.00014 2.76672 R13 2.05417 -0.00010 0.00019 0.00011 0.00029 2.05446 R14 2.05395 0.00015 0.00076 0.00005 0.00080 2.05475 A1 2.13171 -0.00047 0.00422 -0.00221 0.00209 2.13381 A2 2.01697 0.00011 -0.00488 0.00250 -0.00237 2.01460 A3 2.13356 0.00037 0.00113 -0.00045 0.00069 2.13426 A4 1.98905 -0.00052 0.00052 -0.00085 -0.00027 1.98878 A5 1.88159 0.00016 0.00099 0.00158 0.00254 1.88413 A6 1.91975 0.00046 -0.00196 0.00160 -0.00038 1.91938 A7 1.91348 -0.00018 -0.00071 -0.00064 -0.00135 1.91213 A8 1.90775 0.00010 0.00154 -0.00214 -0.00065 1.90710 A9 1.84672 0.00001 -0.00048 0.00062 0.00015 1.84687 A10 1.98655 0.00042 0.00244 -0.00028 0.00225 1.98880 A11 1.90764 -0.00051 -0.00112 0.00066 -0.00051 1.90713 A12 1.91390 0.00004 0.00120 -0.00297 -0.00179 1.91210 A13 1.91585 0.00021 0.00113 0.00160 0.00270 1.91856 A14 1.88818 -0.00032 -0.00416 0.00083 -0.00336 1.88482 A15 1.84645 0.00015 0.00037 0.00017 0.00055 1.84700 A16 2.13400 0.00043 0.00220 -0.00163 0.00065 2.13464 A17 2.01468 -0.00004 -0.00301 0.00238 -0.00068 2.01400 A18 2.13425 -0.00040 0.00079 -0.00092 -0.00018 2.13407 A19 2.10555 0.00033 -0.00023 0.00095 0.00091 2.10647 A20 2.13619 -0.00049 -0.00130 0.00013 -0.00109 2.13510 A21 2.04031 0.00022 0.00206 -0.00085 0.00130 2.04161 A22 2.10535 0.00004 0.00145 -0.00067 0.00096 2.10631 A23 2.13550 0.00000 -0.00101 0.00077 -0.00014 2.13535 A24 2.04179 0.00000 -0.00023 -0.00013 -0.00026 2.04153 D1 -0.37695 0.00041 0.02127 -0.00311 0.01814 -0.35881 D2 1.75125 -0.00004 0.02142 -0.00335 0.01808 1.76933 D3 -2.52619 0.00030 0.02037 -0.00090 0.01947 -2.50673 D4 2.81017 -0.00001 0.00585 0.00079 0.00658 2.81675 D5 -1.34482 -0.00045 0.00600 0.00055 0.00653 -1.33829 D6 0.66093 -0.00012 0.00495 0.00299 0.00791 0.66884 D7 0.02543 0.00050 0.00785 -0.00491 0.00291 0.02835 D8 -3.07935 -0.00079 -0.03128 -0.00415 -0.03547 -3.11481 D9 3.11846 0.00093 0.02422 -0.00899 0.01518 3.13365 D10 0.01368 -0.00036 -0.01490 -0.00824 -0.02319 -0.00951 D11 0.50340 -0.00033 -0.01927 0.01040 -0.00887 0.49453 D12 2.65222 -0.00015 -0.01693 0.01278 -0.00414 2.64808 D13 -1.61421 -0.00024 -0.01645 0.01170 -0.00476 -1.61897 D14 -1.60711 -0.00006 -0.02038 0.00941 -0.01098 -1.61809 D15 0.54171 0.00012 -0.01804 0.01180 -0.00625 0.53546 D16 2.55847 0.00003 -0.01756 0.01071 -0.00687 2.55160 D17 2.65916 -0.00003 -0.02028 0.01024 -0.01005 2.64912 D18 -1.47520 0.00016 -0.01794 0.01262 -0.00531 -1.48052 D19 0.54155 0.00007 -0.01746 0.01154 -0.00593 0.53562 D20 -0.32924 -0.00045 -0.01344 -0.00946 -0.02291 -0.35215 D21 2.83637 -0.00032 -0.01244 -0.00209 -0.01455 2.82182 D22 -2.47356 -0.00024 -0.01458 -0.01133 -0.02592 -2.49949 D23 0.69204 -0.00011 -0.01357 -0.00396 -0.01756 0.67448 D24 1.80263 -0.00035 -0.01333 -0.01284 -0.02616 1.77647 D25 -1.31495 -0.00022 -0.01232 -0.00547 -0.01779 -1.33275 D26 -0.02346 0.00097 0.04354 0.00128 0.04481 0.02135 D27 -3.11240 -0.00028 -0.00811 -0.00418 -0.01234 -3.12474 D28 3.09248 0.00084 0.04241 -0.00654 0.03587 3.12835 D29 0.00354 -0.00041 -0.00923 -0.01201 -0.02128 -0.01774 D30 0.19535 -0.00107 -0.04177 0.00631 -0.03547 0.15988 D31 -2.98114 0.00015 -0.00467 0.00562 0.00091 -2.98023 D32 -2.99610 0.00009 0.00718 0.01151 0.01864 -2.97745 D33 0.11060 0.00131 0.04428 0.01081 0.05503 0.16563 Item Value Threshold Converged? Maximum Force 0.005721 0.000450 NO RMS Force 0.000864 0.000300 NO Maximum Displacement 0.034635 0.001800 NO RMS Displacement 0.010595 0.001200 NO Predicted change in Energy=-1.846773D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.396665 -1.307118 3.956282 2 6 0 -2.922665 -1.320814 4.241015 3 6 0 -2.285072 0.080457 4.305664 4 6 0 -3.231489 1.161090 4.742009 5 6 0 -4.564122 1.021113 4.666110 6 6 0 -5.157938 -0.222112 4.170810 7 1 0 -1.406944 0.051956 4.981312 8 1 0 -2.765244 -1.846521 5.208550 9 1 0 -2.395630 -1.927419 3.478527 10 1 0 -4.811365 -2.245614 3.595861 11 1 0 -2.762961 2.077058 5.094344 12 1 0 -5.249657 1.809196 4.967627 13 1 0 -6.229806 -0.218122 3.988143 14 1 0 -1.888263 0.355293 3.304203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501312 0.000000 3 C 2.550737 1.540865 0.000000 4 C 2.840256 2.550729 1.501290 0.000000 5 C 2.439787 2.891317 2.491752 1.342112 0.000000 6 C 1.342682 2.491690 2.891901 2.439409 1.464086 7 H 3.440378 2.174843 1.108341 2.148584 3.317589 8 H 2.126186 1.112328 2.181516 3.079086 3.428342 9 H 2.148760 1.107756 2.174384 3.440049 3.847929 10 H 1.087499 2.199698 3.506649 3.926232 3.446458 11 H 3.926426 3.507023 2.199275 1.087500 2.131334 12 H 3.385532 3.967345 3.495068 2.131653 1.087173 13 H 2.132447 3.495291 3.968740 3.385328 2.183998 14 H 3.079107 2.181040 1.111718 2.126230 3.075440 6 7 8 9 10 6 C 0.000000 7 H 3.847334 0.000000 8 H 3.072555 2.345384 0.000000 9 H 3.319288 2.674656 1.770915 0.000000 10 H 2.131957 4.334557 2.635651 2.439425 0.000000 11 H 3.446014 2.439795 3.925241 4.333778 5.012675 12 H 2.183928 4.225462 4.426581 4.932057 4.302944 13 H 1.087329 4.931463 4.017993 4.228748 2.505311 14 H 3.431497 1.770982 3.040331 2.344906 3.923558 11 12 13 14 11 H 0.000000 12 H 2.504289 0.000000 13 H 4.302389 2.455627 0.000000 14 H 2.633283 4.022410 4.432333 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 0.126169 1.419338 -0.045214 2 6 0 -1.204867 0.755803 0.159730 3 6 0 -1.207760 -0.751853 -0.158435 4 6 0 0.121830 -1.419572 0.042098 5 6 0 1.273381 -0.730806 0.070307 6 6 0 1.276076 0.726578 -0.069597 7 1 0 -1.979598 -1.254340 0.458163 8 1 0 -1.507165 0.913493 1.218514 9 1 0 -1.977492 1.260251 -0.453219 10 1 0 0.098429 2.502390 -0.139474 11 1 0 0.090866 -2.502953 0.131446 12 1 0 2.237801 -1.215548 0.200165 13 1 0 2.242957 1.208304 -0.193557 14 1 0 -1.514768 -0.908526 -1.215373 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0805865 4.9966472 2.6316686 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.8300242594 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr 3 Lab\Comp\cyclohexadiene_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999688 0.000131 0.000706 -0.024979 Ang= 2.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.310928241462E-01 A.U. after 12 cycles NFock= 11 Conv=0.54D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000476363 0.000511712 0.000402691 2 6 -0.000150084 -0.000051901 0.000069595 3 6 0.000010857 0.000106790 0.000142143 4 6 -0.000017829 0.000104859 -0.000165140 5 6 0.000208436 -0.000252526 0.000141267 6 6 0.000559694 -0.000646592 -0.000066728 7 1 -0.000028706 -0.000050707 -0.000207687 8 1 -0.000099084 0.000190569 -0.000098744 9 1 0.000147297 -0.000106589 0.000026831 10 1 0.000010364 0.000188282 -0.000122086 11 1 -0.000090495 -0.000116285 0.000221943 12 1 -0.000048744 0.000113940 -0.000144893 13 1 0.000060920 -0.000008326 -0.000079946 14 1 -0.000086264 0.000016773 -0.000119247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646592 RMS 0.000214940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000932493 RMS 0.000135150 Search for a local minimum. Step number 11 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -1.88D-04 DEPred=-1.85D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 2.0182D+00 3.6915D-01 Trust test= 1.02D+00 RLast= 1.23D-01 DXMaxT set to 1.20D+00 ITU= 1 -1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00382 0.00572 0.00611 0.00671 0.00732 Eigenvalues --- 0.02063 0.02630 0.03228 0.03883 0.05530 Eigenvalues --- 0.05828 0.09532 0.09640 0.09690 0.12212 Eigenvalues --- 0.15657 0.15907 0.16057 0.16097 0.20751 Eigenvalues --- 0.21072 0.21913 0.28925 0.29819 0.30144 Eigenvalues --- 0.30411 0.31069 0.31306 0.31364 0.31383 Eigenvalues --- 0.31442 0.31484 0.31619 0.32639 0.46069 Eigenvalues --- 0.71558 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-3.43312335D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.74622 0.06550 0.18828 Iteration 1 RMS(Cart)= 0.00628579 RMS(Int)= 0.00002425 Iteration 2 RMS(Cart)= 0.00002663 RMS(Int)= 0.00001020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83707 -0.00011 0.00008 -0.00033 -0.00025 2.83681 R2 2.53730 -0.00093 -0.00073 -0.00057 -0.00130 2.53600 R3 2.05508 -0.00013 0.00020 -0.00071 -0.00052 2.05456 R4 2.91181 -0.00001 0.00017 -0.00039 -0.00022 2.91160 R5 2.10199 -0.00019 0.00008 -0.00059 -0.00050 2.10149 R6 2.09336 0.00011 0.00015 0.00001 0.00016 2.09351 R7 2.83703 -0.00010 0.00051 -0.00104 -0.00053 2.83649 R8 2.09446 -0.00015 0.00018 -0.00073 -0.00055 2.09391 R9 2.10084 0.00008 0.00039 -0.00058 -0.00018 2.10066 R10 2.53622 -0.00021 0.00044 -0.00015 0.00029 2.53652 R11 2.05508 -0.00007 0.00031 -0.00076 -0.00045 2.05463 R12 2.76672 -0.00009 0.00010 0.00007 0.00017 2.76689 R13 2.05446 0.00007 -0.00002 0.00036 0.00034 2.05480 R14 2.05475 -0.00005 0.00002 -0.00018 -0.00016 2.05459 A1 2.13381 0.00004 0.00070 -0.00174 -0.00104 2.13277 A2 2.01460 0.00006 -0.00082 0.00217 0.00135 2.01595 A3 2.13426 -0.00010 0.00015 -0.00027 -0.00012 2.13413 A4 1.98878 -0.00002 0.00022 -0.00098 -0.00076 1.98803 A5 1.88413 0.00001 -0.00036 0.00035 -0.00001 1.88412 A6 1.91938 0.00005 -0.00048 0.00212 0.00164 1.92102 A7 1.91213 -0.00002 0.00014 -0.00107 -0.00094 1.91120 A8 1.90710 -0.00002 0.00061 -0.00080 -0.00019 1.90691 A9 1.84687 0.00001 -0.00018 0.00050 0.00032 1.84719 A10 1.98880 -0.00008 0.00014 -0.00141 -0.00126 1.98754 A11 1.90713 -0.00004 -0.00020 -0.00018 -0.00038 1.90676 A12 1.91210 0.00002 0.00080 -0.00118 -0.00038 1.91172 A13 1.91856 0.00008 -0.00036 0.00154 0.00118 1.91974 A14 1.88482 0.00003 -0.00036 0.00114 0.00077 1.88559 A15 1.84700 -0.00001 -0.00003 0.00020 0.00017 1.84717 A16 2.13464 -0.00014 0.00048 -0.00193 -0.00145 2.13319 A17 2.01400 0.00014 -0.00071 0.00217 0.00145 2.01545 A18 2.13407 0.00000 0.00028 -0.00003 0.00023 2.13430 A19 2.10647 0.00005 -0.00030 0.00038 0.00012 2.10659 A20 2.13510 -0.00002 -0.00010 0.00034 0.00027 2.13537 A21 2.04161 -0.00003 0.00027 -0.00070 -0.00039 2.04122 A22 2.10631 0.00012 0.00018 -0.00040 -0.00020 2.10611 A23 2.13535 -0.00009 -0.00026 0.00037 0.00013 2.13548 A24 2.04153 -0.00002 0.00000 0.00003 0.00005 2.04158 D1 -0.35881 0.00001 0.00160 -0.00707 -0.00548 -0.36429 D2 1.76933 -0.00002 0.00166 -0.00884 -0.00718 1.76215 D3 -2.50673 0.00002 0.00100 -0.00694 -0.00594 -2.51266 D4 2.81675 -0.00008 0.00003 -0.01223 -0.01220 2.80455 D5 -1.33829 -0.00011 0.00009 -0.01399 -0.01390 -1.35219 D6 0.66884 -0.00007 -0.00056 -0.01209 -0.01266 0.65617 D7 0.02835 -0.00007 0.00155 -0.00430 -0.00275 0.02560 D8 -3.11481 -0.00009 -0.00012 -0.00622 -0.00634 -3.12115 D9 3.13365 0.00004 0.00321 0.00125 0.00445 3.13810 D10 -0.00951 0.00001 0.00154 -0.00067 0.00087 -0.00865 D11 0.49453 0.00003 -0.00337 0.01329 0.00993 0.50446 D12 2.64808 0.00006 -0.00388 0.01417 0.01028 2.65836 D13 -1.61897 0.00004 -0.00359 0.01365 0.01007 -1.60890 D14 -1.61809 0.00005 -0.00316 0.01430 0.01114 -1.60695 D15 0.53546 0.00007 -0.00367 0.01517 0.01150 0.54696 D16 2.55160 0.00005 -0.00338 0.01466 0.01128 2.56288 D17 2.64912 0.00007 -0.00336 0.01474 0.01138 2.66050 D18 -1.48052 0.00009 -0.00388 0.01562 0.01174 -1.46878 D19 0.53562 0.00007 -0.00358 0.01511 0.01152 0.54714 D20 -0.35215 -0.00005 0.00190 -0.00853 -0.00663 -0.35878 D21 2.82182 -0.00008 0.00007 -0.01588 -0.01582 2.80600 D22 -2.49949 -0.00001 0.00233 -0.00846 -0.00613 -2.50562 D23 0.67448 -0.00004 0.00050 -0.01581 -0.01532 0.65917 D24 1.77647 -0.00006 0.00275 -0.01015 -0.00739 1.76908 D25 -1.33275 -0.00009 0.00092 -0.01750 -0.01657 -1.34932 D26 0.02135 0.00004 0.00132 -0.00272 -0.00139 0.01995 D27 -3.12474 0.00012 0.00077 0.00400 0.00477 -3.11998 D28 3.12835 0.00008 0.00326 0.00517 0.00844 3.13678 D29 -0.01774 0.00016 0.00271 0.01189 0.01460 -0.00315 D30 0.15988 0.00005 -0.00318 0.00979 0.00661 0.16649 D31 -2.98023 0.00008 -0.00159 0.01161 0.01001 -2.97022 D32 -2.97745 -0.00002 -0.00264 0.00341 0.00077 -2.97668 D33 0.16563 0.00000 -0.00106 0.00523 0.00417 0.16980 Item Value Threshold Converged? Maximum Force 0.000932 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.020711 0.001800 NO RMS Displacement 0.006287 0.001200 NO Predicted change in Energy=-1.243659D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.396500 -1.307467 3.957023 2 6 0 -2.923119 -1.320437 4.244275 3 6 0 -2.285812 0.081158 4.301552 4 6 0 -3.230723 1.160679 4.742914 5 6 0 -4.563496 1.019428 4.669116 6 6 0 -5.157060 -0.222522 4.170058 7 1 0 -1.402782 0.053877 4.970352 8 1 0 -2.767862 -1.838873 5.215768 9 1 0 -2.393642 -1.931924 3.487278 10 1 0 -4.810203 -2.243583 3.590146 11 1 0 -2.762533 2.072699 5.105073 12 1 0 -5.249615 1.807547 4.969853 13 1 0 -6.227629 -0.216089 3.980480 14 1 0 -1.896845 0.353951 3.296568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501178 0.000000 3 C 2.549900 1.540751 0.000000 4 C 2.840494 2.549353 1.501007 0.000000 5 C 2.439141 2.888996 2.490642 1.342268 0.000000 6 C 1.341992 2.490265 2.890256 2.439709 1.464178 7 H 3.441285 2.174248 1.108052 2.148978 3.318606 8 H 2.125864 1.112061 2.180524 3.071668 3.419505 9 H 2.149895 1.107839 2.174206 3.441151 3.849089 10 H 1.087226 2.200265 3.504721 3.925892 3.445617 11 H 3.925990 3.504303 2.199806 1.087264 2.131409 12 H 3.384811 3.965266 3.494449 2.132103 1.087352 13 H 2.131828 3.494132 3.966027 3.385003 2.184047 14 H 3.073237 2.180587 1.111622 2.126489 3.072096 6 7 8 9 10 6 C 0.000000 7 H 3.848567 0.000000 8 H 3.068284 2.346524 0.000000 9 H 3.320350 2.669217 1.770982 0.000000 10 H 2.131032 4.335182 2.641514 2.438745 0.000000 11 H 3.446165 2.437769 3.913142 4.334784 5.011811 12 H 2.183900 4.227704 4.417687 4.933382 4.302131 13 H 1.087244 4.932735 4.016137 4.229278 2.504434 14 H 3.424077 1.770789 3.041459 2.346998 3.914207 11 12 13 14 11 H 0.000000 12 H 2.504828 0.000000 13 H 4.302343 2.455703 0.000000 14 H 2.640872 4.019190 4.421354 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 0.136483 1.418419 -0.044193 2 6 0 -1.198296 0.763540 0.163245 3 6 0 -1.212378 -0.742250 -0.162809 4 6 0 0.110823 -1.420652 0.041960 5 6 0 1.267132 -0.739692 0.072398 6 6 0 1.280516 0.717404 -0.070802 7 1 0 -1.992014 -1.240712 0.446684 8 1 0 -1.493896 0.916440 1.224340 9 1 0 -1.971327 1.275866 -0.442768 10 1 0 0.116321 2.500790 -0.144832 11 1 0 0.071237 -2.502642 0.141325 12 1 0 2.228530 -1.231147 0.200928 13 1 0 2.250257 1.191132 -0.202270 14 1 0 -1.514789 -0.890341 -1.222205 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0810131 5.0004240 2.6343141 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.8508197852 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr 3 Lab\Comp\cyclohexadiene_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000334 -0.000001 0.003656 Ang= -0.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.310804293049E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030695 0.000055000 -0.000266564 2 6 0.000020090 -0.000227637 0.000201339 3 6 0.000129790 0.000020209 -0.000012892 4 6 -0.000414694 -0.000151105 0.000557888 5 6 0.000212586 0.000146520 -0.000244533 6 6 0.000099707 0.000140550 -0.000093044 7 1 0.000076947 -0.000001584 -0.000131814 8 1 -0.000070541 0.000023419 0.000020959 9 1 0.000019546 -0.000086379 0.000054139 10 1 0.000003781 -0.000044870 0.000044718 11 1 -0.000031806 0.000072742 -0.000133507 12 1 0.000037435 -0.000026159 0.000072347 13 1 -0.000046728 -0.000026510 0.000089635 14 1 -0.000066807 0.000105803 -0.000158673 ------------------------------------------------------------------- Cartesian Forces: Max 0.000557888 RMS 0.000153011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000324231 RMS 0.000075031 Search for a local minimum. Step number 12 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= -1.24D-05 DEPred=-1.24D-05 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 5.62D-02 DXNew= 2.0182D+00 1.6870D-01 Trust test= 9.97D-01 RLast= 5.62D-02 DXMaxT set to 1.20D+00 ITU= 1 1 -1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00127 0.00564 0.00605 0.00716 0.01206 Eigenvalues --- 0.02412 0.02579 0.03289 0.03980 0.05534 Eigenvalues --- 0.05835 0.09591 0.09683 0.09931 0.12295 Eigenvalues --- 0.15683 0.15970 0.16051 0.16194 0.20941 Eigenvalues --- 0.21153 0.21917 0.28892 0.29912 0.30159 Eigenvalues --- 0.30595 0.31132 0.31318 0.31366 0.31415 Eigenvalues --- 0.31456 0.31485 0.32012 0.34128 0.48615 Eigenvalues --- 0.71284 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-2.25078022D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.36372 0.05370 -0.16435 -0.25308 Iteration 1 RMS(Cart)= 0.01894176 RMS(Int)= 0.00020097 Iteration 2 RMS(Cart)= 0.00022894 RMS(Int)= 0.00007011 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83681 0.00002 -0.00027 -0.00012 -0.00040 2.83642 R2 2.53600 0.00007 0.00052 -0.00115 -0.00059 2.53541 R3 2.05456 0.00002 -0.00039 -0.00090 -0.00130 2.05326 R4 2.91160 0.00019 -0.00061 0.00121 0.00053 2.91212 R5 2.10149 0.00000 -0.00063 0.00024 -0.00039 2.10110 R6 2.09351 0.00002 0.00008 -0.00048 -0.00039 2.09312 R7 2.83649 0.00020 -0.00106 0.00031 -0.00079 2.83570 R8 2.09391 -0.00002 -0.00067 -0.00021 -0.00087 2.09304 R9 2.10066 0.00015 -0.00047 -0.00009 -0.00056 2.10010 R10 2.53652 -0.00032 -0.00110 0.00122 0.00014 2.53666 R11 2.05463 0.00000 -0.00066 -0.00037 -0.00104 2.05359 R12 2.76689 -0.00005 -0.00008 0.00047 0.00044 2.76734 R13 2.05480 -0.00002 0.00017 0.00042 0.00059 2.05539 R14 2.05459 0.00003 -0.00002 -0.00023 -0.00025 2.05434 A1 2.13277 0.00001 -0.00116 -0.00266 -0.00393 2.12883 A2 2.01595 -0.00003 0.00141 0.00290 0.00436 2.02031 A3 2.13413 0.00002 -0.00020 -0.00025 -0.00041 2.13373 A4 1.98803 -0.00013 -0.00059 -0.00359 -0.00443 1.98359 A5 1.88412 0.00006 0.00067 -0.00040 0.00035 1.88447 A6 1.92102 -0.00001 0.00121 0.00302 0.00429 1.92531 A7 1.91120 0.00004 -0.00063 -0.00045 -0.00104 1.91016 A8 1.90691 0.00009 -0.00094 0.00099 0.00015 1.90706 A9 1.84719 -0.00003 0.00037 0.00070 0.00103 1.84822 A10 1.98754 -0.00003 -0.00047 -0.00470 -0.00546 1.98208 A11 1.90676 -0.00001 0.00009 0.00013 0.00033 1.90709 A12 1.91172 0.00005 -0.00136 0.00065 -0.00066 1.91107 A13 1.91974 0.00003 0.00112 0.00220 0.00339 1.92313 A14 1.88559 -0.00003 0.00051 0.00171 0.00231 1.88790 A15 1.84717 -0.00001 0.00015 0.00039 0.00049 1.84767 A16 2.13319 0.00005 -0.00112 -0.00347 -0.00478 2.12841 A17 2.01545 0.00001 0.00142 0.00321 0.00469 2.02014 A18 2.13430 -0.00006 -0.00030 0.00000 -0.00024 2.13406 A19 2.10659 0.00000 0.00052 -0.00008 0.00027 2.10686 A20 2.13537 -0.00003 0.00016 0.00057 0.00067 2.13604 A21 2.04122 0.00003 -0.00041 -0.00048 -0.00094 2.04028 A22 2.10611 0.00006 -0.00024 0.00012 -0.00021 2.10590 A23 2.13548 -0.00002 0.00038 0.00000 0.00035 2.13583 A24 2.04158 -0.00003 0.00000 -0.00011 -0.00014 2.04144 D1 -0.36429 -0.00004 -0.00275 -0.02185 -0.02456 -0.38885 D2 1.76215 -0.00003 -0.00346 -0.02506 -0.02852 1.73363 D3 -2.51266 -0.00005 -0.00202 -0.02286 -0.02482 -2.53749 D4 2.80455 0.00002 -0.00398 -0.02121 -0.02516 2.77939 D5 -1.35219 0.00003 -0.00468 -0.02443 -0.02912 -1.38132 D6 0.65617 0.00001 -0.00325 -0.02222 -0.02543 0.63075 D7 0.02560 0.00000 -0.00286 0.00384 0.00099 0.02658 D8 -3.12115 0.00008 -0.00485 0.00601 0.00115 -3.12000 D9 3.13810 -0.00006 -0.00153 0.00320 0.00170 3.13980 D10 -0.00865 0.00002 -0.00353 0.00537 0.00186 -0.00679 D11 0.50446 0.00008 0.00746 0.03294 0.04040 0.54485 D12 2.65836 0.00009 0.00865 0.03256 0.04120 2.69956 D13 -1.60890 0.00010 0.00812 0.03346 0.04161 -1.56729 D14 -1.60695 0.00006 0.00746 0.03621 0.04369 -1.56326 D15 0.54696 0.00007 0.00864 0.03584 0.04449 0.59145 D16 2.56288 0.00008 0.00812 0.03673 0.04490 2.60778 D17 2.66050 0.00003 0.00789 0.03507 0.04295 2.70345 D18 -1.46878 0.00004 0.00908 0.03470 0.04375 -1.42502 D19 0.54714 0.00005 0.00856 0.03559 0.04416 0.59131 D20 -0.35878 -0.00012 -0.00671 -0.02943 -0.03609 -0.39487 D21 2.80600 0.00001 -0.00695 -0.01682 -0.02374 2.78227 D22 -2.50562 -0.00011 -0.00734 -0.02789 -0.03517 -2.54079 D23 0.65917 0.00002 -0.00758 -0.01528 -0.02281 0.63635 D24 1.76908 -0.00009 -0.00838 -0.03046 -0.03886 1.73022 D25 -1.34932 0.00004 -0.00863 -0.01786 -0.02650 -1.37582 D26 0.01995 0.00005 0.00114 0.01213 0.01327 0.03322 D27 -3.11998 0.00002 -0.00024 0.00701 0.00677 -3.11321 D28 3.13678 -0.00008 0.00142 -0.00130 0.00016 3.13694 D29 -0.00315 -0.00012 0.00004 -0.00641 -0.00634 -0.00949 D30 0.16649 0.00002 0.00397 0.00219 0.00614 0.17263 D31 -2.97022 -0.00006 0.00585 0.00014 0.00599 -2.96423 D32 -2.97668 0.00006 0.00525 0.00704 0.01230 -2.96439 D33 0.16980 -0.00002 0.00714 0.00499 0.01215 0.18194 Item Value Threshold Converged? Maximum Force 0.000324 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.064458 0.001800 NO RMS Displacement 0.018981 0.001200 NO Predicted change in Energy=-1.949752D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.393915 -1.306946 3.950321 2 6 0 -2.924128 -1.320345 4.254373 3 6 0 -2.287646 0.082616 4.291315 4 6 0 -3.228271 1.156098 4.754597 5 6 0 -4.560863 1.016180 4.673932 6 6 0 -5.153375 -0.221391 4.162218 7 1 0 -1.387506 0.058726 4.936242 8 1 0 -2.781955 -1.817314 5.238766 9 1 0 -2.384740 -1.947093 3.517423 10 1 0 -4.806507 -2.238613 3.573049 11 1 0 -2.761644 2.064476 5.126159 12 1 0 -5.248719 1.799761 4.983564 13 1 0 -6.221995 -0.210656 3.962852 14 1 0 -1.926557 0.352944 3.275646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500967 0.000000 3 C 2.546278 1.541030 0.000000 4 C 2.841157 2.544700 1.500590 0.000000 5 C 2.438934 2.883449 2.487057 1.342343 0.000000 6 C 1.341682 2.487114 2.884698 2.440166 1.464412 7 H 3.446099 2.174395 1.107589 2.150729 3.325014 8 H 2.125790 1.111855 2.179847 3.045454 3.392969 9 H 2.152667 1.107631 2.174408 3.445568 3.854090 10 H 1.086540 2.202446 3.499810 3.925678 3.444700 11 H 3.925989 3.499061 2.202137 1.086715 2.130874 12 H 3.383772 3.958599 3.492241 2.132824 1.087666 13 H 2.131639 3.491751 3.958914 3.384857 2.184061 14 H 3.049309 2.180127 1.111327 2.127631 3.055266 6 7 8 9 10 6 C 0.000000 7 H 3.854782 0.000000 8 H 3.054433 2.357018 0.000000 9 H 3.325530 2.651572 1.771339 0.000000 10 H 2.129935 4.338851 2.655356 2.439884 0.000000 11 H 3.445975 2.438720 3.883475 4.338521 5.011007 12 H 2.183748 4.235848 4.385577 4.938711 4.300415 13 H 1.087112 4.938860 4.005395 4.235345 2.503631 14 H 3.395324 1.770514 3.048863 2.357659 3.885708 11 12 13 14 11 H 0.000000 12 H 2.505185 0.000000 13 H 4.301574 2.455788 0.000000 14 H 2.655392 4.005874 4.386421 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 0.143850 1.417878 -0.045729 2 6 0 -1.191005 0.768076 0.175224 3 6 0 -1.214111 -0.732088 -0.176551 4 6 0 0.099651 -1.421369 0.048593 5 6 0 1.260136 -0.747234 0.075092 6 6 0 1.282697 0.709198 -0.075908 7 1 0 -2.012698 -1.231821 0.405927 8 1 0 -1.464846 0.901762 1.244504 9 1 0 -1.974649 1.291968 -0.406399 10 1 0 0.130622 2.498984 -0.153453 11 1 0 0.053814 -2.502000 0.153882 12 1 0 2.218691 -1.242678 0.211928 13 1 0 2.254799 1.175297 -0.215842 14 1 0 -1.493045 -0.858281 -1.244876 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0808954 5.0103108 2.6421039 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9005697122 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr 3 Lab\Comp\cyclohexadiene_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.001056 0.000094 0.003123 Ang= -0.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.310588272941E-01 A.U. after 11 cycles NFock= 10 Conv=0.72D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000180872 -0.000050243 -0.000439405 2 6 0.000488769 -0.000197758 0.000162970 3 6 0.000374345 -0.000607750 0.000371461 4 6 -0.000805970 0.000362338 -0.000513097 5 6 -0.000234517 0.000159271 0.000478760 6 6 -0.000298762 0.000707323 -0.000141604 7 1 0.000157729 0.000030130 -0.000041943 8 1 -0.000046436 -0.000161252 0.000104422 9 1 -0.000139431 -0.000091992 0.000041721 10 1 0.000098488 -0.000391579 0.000054956 11 1 0.000219098 0.000031708 0.000101681 12 1 0.000183287 -0.000087542 0.000007235 13 1 -0.000122606 -0.000005377 0.000059701 14 1 -0.000054866 0.000302723 -0.000246858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000805970 RMS 0.000296040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000888073 RMS 0.000183023 Search for a local minimum. Step number 13 out of a maximum of 81 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 8 9 10 11 12 13 DE= -2.16D-05 DEPred=-1.95D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.66D-01 DXNew= 2.0182D+00 4.9740D-01 Trust test= 1.11D+00 RLast= 1.66D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 -1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00075 0.00580 0.00608 0.00714 0.01383 Eigenvalues --- 0.02408 0.02608 0.03337 0.03972 0.05548 Eigenvalues --- 0.05892 0.09557 0.09636 0.10213 0.12407 Eigenvalues --- 0.15717 0.16002 0.16059 0.17014 0.20894 Eigenvalues --- 0.21864 0.22300 0.28890 0.29953 0.30248 Eigenvalues --- 0.30582 0.31122 0.31349 0.31374 0.31430 Eigenvalues --- 0.31475 0.31485 0.32076 0.37348 0.51030 Eigenvalues --- 0.73194 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-4.37789084D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99194 0.34087 -0.08220 -0.04320 -0.20740 Iteration 1 RMS(Cart)= 0.01248244 RMS(Int)= 0.00009107 Iteration 2 RMS(Cart)= 0.00009593 RMS(Int)= 0.00004820 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004820 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83642 0.00029 -0.00014 0.00038 0.00023 2.83664 R2 2.53541 0.00089 0.00037 0.00154 0.00192 2.53734 R3 2.05326 0.00028 -0.00040 0.00023 -0.00017 2.05309 R4 2.91212 0.00015 -0.00015 0.00087 0.00067 2.91280 R5 2.10110 0.00016 -0.00013 0.00038 0.00025 2.10135 R6 2.09312 -0.00004 -0.00019 -0.00028 -0.00047 2.09265 R7 2.83570 0.00062 -0.00066 0.00166 0.00099 2.83669 R8 2.09304 0.00010 -0.00028 0.00004 -0.00025 2.09279 R9 2.10010 0.00028 -0.00054 0.00075 0.00022 2.10032 R10 2.53666 -0.00007 -0.00016 -0.00071 -0.00085 2.53581 R11 2.05359 0.00016 -0.00045 0.00002 -0.00043 2.05316 R12 2.76734 0.00004 -0.00005 0.00019 0.00017 2.76751 R13 2.05539 -0.00018 0.00012 -0.00042 -0.00030 2.05509 R14 2.05434 0.00011 -0.00009 0.00007 -0.00002 2.05432 A1 2.12883 0.00014 -0.00114 -0.00130 -0.00256 2.12627 A2 2.02031 -0.00034 0.00139 0.00007 0.00151 2.02181 A3 2.13373 0.00019 -0.00023 0.00113 0.00096 2.13468 A4 1.98359 -0.00025 -0.00045 -0.00332 -0.00396 1.97963 A5 1.88447 0.00004 0.00031 0.00041 0.00079 1.88525 A6 1.92531 -0.00006 0.00104 0.00026 0.00135 1.92666 A7 1.91016 0.00015 -0.00041 0.00176 0.00137 1.91153 A8 1.90706 0.00019 -0.00072 0.00094 0.00030 1.90736 A9 1.84822 -0.00008 0.00029 0.00021 0.00047 1.84869 A10 1.98208 0.00003 -0.00059 -0.00214 -0.00292 1.97916 A11 1.90709 0.00000 0.00011 0.00145 0.00163 1.90872 A12 1.91107 0.00015 -0.00095 0.00017 -0.00076 1.91031 A13 1.92313 0.00005 0.00068 0.00245 0.00318 1.92631 A14 1.88790 -0.00023 0.00073 -0.00189 -0.00111 1.88679 A15 1.84767 -0.00001 0.00007 0.00007 0.00012 1.84778 A16 2.12841 0.00027 -0.00099 -0.00074 -0.00183 2.12658 A17 2.02014 -0.00030 0.00124 0.00053 0.00182 2.02196 A18 2.13406 0.00004 -0.00022 0.00040 0.00022 2.13428 A19 2.10686 -0.00017 0.00034 -0.00053 -0.00028 2.10658 A20 2.13604 -0.00001 0.00023 0.00002 0.00024 2.13628 A21 2.04028 0.00018 -0.00046 0.00051 0.00005 2.04033 A22 2.10590 -0.00004 -0.00029 -0.00037 -0.00075 2.10515 A23 2.13583 0.00004 0.00033 0.00029 0.00064 2.13647 A24 2.04144 0.00000 0.00003 0.00006 0.00011 2.04155 D1 -0.38885 -0.00007 -0.00391 -0.01658 -0.02045 -0.40929 D2 1.73363 -0.00001 -0.00451 -0.01621 -0.02072 1.71292 D3 -2.53749 -0.00010 -0.00344 -0.01559 -0.01899 -2.55647 D4 2.77939 0.00004 -0.00409 -0.01253 -0.01658 2.76281 D5 -1.38132 0.00010 -0.00468 -0.01216 -0.01686 -1.39817 D6 0.63075 0.00001 -0.00362 -0.01154 -0.01513 0.61562 D7 0.02658 0.00002 -0.00271 0.00548 0.00279 0.02937 D8 -3.12000 0.00012 -0.00096 0.00252 0.00156 -3.11844 D9 3.13980 -0.00011 -0.00251 0.00115 -0.00132 3.13848 D10 -0.00679 -0.00001 -0.00075 -0.00181 -0.00255 -0.00933 D11 0.54485 -0.00002 0.00694 0.01695 0.02390 0.56875 D12 2.69956 0.00006 0.00749 0.01972 0.02720 2.72676 D13 -1.56729 0.00014 0.00711 0.02071 0.02783 -1.53946 D14 -1.56326 -0.00003 0.00715 0.01739 0.02456 -1.53869 D15 0.59145 0.00006 0.00770 0.02016 0.02786 0.61932 D16 2.60778 0.00014 0.00731 0.02114 0.02849 2.63628 D17 2.70345 -0.00013 0.00744 0.01564 0.02307 2.72652 D18 -1.42502 -0.00004 0.00798 0.01840 0.02637 -1.39865 D19 0.59131 0.00003 0.00760 0.01939 0.02700 0.61831 D20 -0.39487 0.00003 -0.00334 -0.00781 -0.01112 -0.40599 D21 2.78227 -0.00007 -0.00473 -0.01373 -0.01843 2.76384 D22 -2.54079 -0.00003 -0.00357 -0.01002 -0.01355 -2.55434 D23 0.63635 -0.00014 -0.00496 -0.01594 -0.02087 0.61548 D24 1.73022 0.00008 -0.00442 -0.01036 -0.01478 1.71545 D25 -1.37582 -0.00002 -0.00580 -0.01628 -0.02209 -1.39791 D26 0.03322 -0.00018 -0.00332 -0.00396 -0.00728 0.02594 D27 -3.11321 -0.00009 0.00104 -0.00418 -0.00313 -3.11634 D28 3.13694 -0.00008 -0.00183 0.00234 0.00054 3.13748 D29 -0.00949 0.00001 0.00254 0.00213 0.00469 -0.00480 D30 0.17263 0.00012 0.00668 0.00572 0.01239 0.18501 D31 -2.96423 0.00003 0.00501 0.00853 0.01355 -2.95069 D32 -2.96439 0.00004 0.00252 0.00592 0.00845 -2.95593 D33 0.18194 -0.00006 0.00086 0.00873 0.00961 0.19156 Item Value Threshold Converged? Maximum Force 0.000888 0.000450 NO RMS Force 0.000183 0.000300 YES Maximum Displacement 0.039493 0.001800 NO RMS Displacement 0.012498 0.001200 NO Predicted change in Energy=-9.646102D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.391554 -1.306124 3.944040 2 6 0 -2.924589 -1.320739 4.261940 3 6 0 -2.288585 0.083125 4.285032 4 6 0 -3.227505 1.155231 4.756585 5 6 0 -4.559698 1.013412 4.680247 6 6 0 -5.151531 -0.219983 4.157525 7 1 0 -1.378210 0.063439 4.915343 8 1 0 -2.792510 -1.804902 5.254236 9 1 0 -2.379330 -1.957391 3.538296 10 1 0 -4.802156 -2.235772 3.559942 11 1 0 -2.761025 2.060010 5.136358 12 1 0 -5.247878 1.793305 4.997811 13 1 0 -6.218653 -0.205670 3.950558 14 1 0 -1.944598 0.350503 3.262544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501087 0.000000 3 C 2.543377 1.541386 0.000000 4 C 2.841392 2.543002 1.501114 0.000000 5 C 2.439368 2.880421 2.485877 1.341894 0.000000 6 C 1.342700 2.486331 2.881770 2.439665 1.464503 7 H 3.449547 2.175815 1.107458 2.153393 3.328601 8 H 2.126578 1.111984 2.181271 3.033029 3.375694 9 H 2.153560 1.107381 2.174754 3.448484 3.857943 10 H 1.086448 2.203485 3.495866 3.925606 3.445441 11 H 3.925698 3.495829 2.203640 1.086488 2.130406 12 H 3.383812 3.954295 3.491445 2.132426 1.087508 13 H 2.132916 3.491589 3.954834 3.383592 2.184201 14 H 3.032564 2.179960 1.111441 2.127345 3.047635 6 7 8 9 10 6 C 0.000000 7 H 3.859089 0.000000 8 H 3.046264 2.367656 0.000000 9 H 3.329734 2.642396 1.771559 0.000000 10 H 2.131331 4.341300 2.663636 2.438862 0.000000 11 H 3.445433 2.438712 3.866837 4.340392 5.010493 12 H 2.183734 4.239525 4.363678 4.942314 4.301116 13 H 1.087101 4.942986 3.999446 4.240151 2.506065 14 H 3.377998 1.770578 3.054761 2.364615 3.865605 11 12 13 14 11 H 0.000000 12 H 2.504949 0.000000 13 H 4.300537 2.456632 0.000000 14 H 2.664610 4.000562 4.364658 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 0.127206 1.419376 -0.048954 2 6 0 -1.197806 0.753710 0.184487 3 6 0 -1.205041 -0.742945 -0.184079 4 6 0 0.114322 -1.420340 0.047788 5 6 0 1.266716 -0.733603 0.080331 6 6 0 1.274292 0.722156 -0.079278 7 1 0 -2.006718 -1.256506 0.381634 8 1 0 -1.458116 0.873077 1.258964 9 1 0 -1.995604 1.273442 -0.380925 10 1 0 0.101138 2.499657 -0.161571 11 1 0 0.079079 -2.500482 0.159618 12 1 0 2.229724 -1.217805 0.224685 13 1 0 2.241048 1.196998 -0.226579 14 1 0 -1.468687 -0.858509 -1.257594 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0803445 5.0131532 2.6464858 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9178473486 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr 3 Lab\Comp\cyclohexadiene_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.000664 -0.000022 -0.005308 Ang= -0.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.310512816163E-01 A.U. after 12 cycles NFock= 11 Conv=0.28D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000583231 0.000771232 0.000115435 2 6 0.000591812 0.000092567 0.000034075 3 6 0.000233832 -0.000583526 0.000129498 4 6 -0.000030432 -0.000067236 0.000200222 5 6 -0.000835143 0.000227024 0.000010688 6 6 0.000275012 -0.000326828 -0.000361190 7 1 -0.000056256 0.000044609 0.000010269 8 1 -0.000036759 -0.000047455 0.000012979 9 1 -0.000101673 -0.000114945 0.000027671 10 1 0.000114221 -0.000263035 0.000000765 11 1 0.000336436 0.000111200 -0.000073057 12 1 0.000102452 -0.000040525 0.000055944 13 1 -0.000047470 -0.000067823 0.000071010 14 1 0.000037199 0.000264740 -0.000234309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000835143 RMS 0.000277221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000617027 RMS 0.000150946 Search for a local minimum. Step number 14 out of a maximum of 81 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 8 9 10 11 12 13 14 DE= -7.55D-06 DEPred=-9.65D-06 R= 7.82D-01 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 2.0182D+00 3.1018D-01 Trust test= 7.82D-01 RLast= 1.03D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 -1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00074 0.00581 0.00612 0.00715 0.01631 Eigenvalues --- 0.02441 0.02612 0.03481 0.04019 0.05557 Eigenvalues --- 0.05911 0.09532 0.09634 0.10177 0.12364 Eigenvalues --- 0.15731 0.16001 0.16099 0.17309 0.20853 Eigenvalues --- 0.21861 0.22768 0.29026 0.29925 0.30309 Eigenvalues --- 0.30799 0.31213 0.31360 0.31381 0.31428 Eigenvalues --- 0.31481 0.31770 0.32373 0.36936 0.56218 Eigenvalues --- 0.72556 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.78199103D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.85817 0.19393 -0.17552 0.09296 0.03046 Iteration 1 RMS(Cart)= 0.00142632 RMS(Int)= 0.00000384 Iteration 2 RMS(Cart)= 0.00000166 RMS(Int)= 0.00000358 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83664 0.00035 0.00001 0.00081 0.00081 2.83746 R2 2.53734 -0.00031 -0.00015 -0.00063 -0.00078 2.53655 R3 2.05309 0.00018 0.00000 0.00040 0.00040 2.05349 R4 2.91280 -0.00019 0.00008 -0.00085 -0.00077 2.91202 R5 2.10135 0.00003 0.00014 -0.00011 0.00003 2.10138 R6 2.09265 0.00000 -0.00006 -0.00005 -0.00012 2.09253 R7 2.83669 0.00028 -0.00004 0.00048 0.00044 2.83714 R8 2.09279 -0.00004 0.00015 -0.00031 -0.00016 2.09263 R9 2.10032 0.00029 -0.00009 0.00059 0.00050 2.10082 R10 2.53581 0.00062 0.00034 0.00067 0.00101 2.53682 R11 2.05316 0.00021 0.00009 0.00033 0.00042 2.05359 R12 2.76751 0.00012 -0.00002 0.00009 0.00007 2.76758 R13 2.05509 -0.00008 0.00002 -0.00024 -0.00022 2.05487 R14 2.05432 0.00003 -0.00001 0.00013 0.00012 2.05444 A1 2.12627 0.00030 0.00022 0.00048 0.00071 2.12697 A2 2.02181 -0.00037 -0.00008 -0.00109 -0.00117 2.02064 A3 2.13468 0.00007 -0.00016 0.00064 0.00048 2.13516 A4 1.97963 -0.00010 0.00043 -0.00106 -0.00062 1.97901 A5 1.88525 -0.00001 -0.00017 -0.00010 -0.00027 1.88498 A6 1.92666 -0.00005 -0.00016 0.00001 -0.00015 1.92650 A7 1.91153 0.00006 -0.00009 0.00023 0.00014 1.91167 A8 1.90736 0.00015 0.00001 0.00104 0.00105 1.90841 A9 1.84869 -0.00005 -0.00006 -0.00007 -0.00012 1.84857 A10 1.97916 -0.00007 0.00022 -0.00076 -0.00054 1.97862 A11 1.90872 0.00002 -0.00015 0.00063 0.00048 1.90920 A12 1.91031 0.00018 0.00018 0.00074 0.00091 1.91122 A13 1.92631 0.00001 -0.00050 0.00052 0.00001 1.92633 A14 1.88679 -0.00014 0.00028 -0.00145 -0.00117 1.88562 A15 1.84778 0.00000 -0.00003 0.00038 0.00036 1.84814 A16 2.12658 0.00013 0.00017 0.00014 0.00031 2.12689 A17 2.02196 -0.00034 -0.00017 -0.00112 -0.00130 2.02067 A18 2.13428 0.00021 -0.00007 0.00097 0.00089 2.13518 A19 2.10658 -0.00026 0.00001 -0.00094 -0.00092 2.10566 A20 2.13628 0.00006 0.00000 0.00006 0.00007 2.13636 A21 2.04033 0.00020 -0.00005 0.00088 0.00084 2.04117 A22 2.10515 -0.00001 0.00009 -0.00022 -0.00013 2.10502 A23 2.13647 -0.00004 -0.00008 -0.00009 -0.00017 2.13630 A24 2.04155 0.00005 -0.00002 0.00031 0.00030 2.04185 D1 -0.40929 -0.00001 0.00174 -0.00132 0.00042 -0.40887 D2 1.71292 0.00000 0.00179 -0.00179 0.00000 1.71292 D3 -2.55647 -0.00009 0.00154 -0.00192 -0.00038 -2.55686 D4 2.76281 0.00002 0.00235 -0.00259 -0.00024 2.76256 D5 -1.39817 0.00003 0.00239 -0.00305 -0.00066 -1.39883 D6 0.61562 -0.00006 0.00214 -0.00319 -0.00105 0.61458 D7 0.02937 -0.00008 -0.00009 -0.00269 -0.00279 0.02659 D8 -3.11844 0.00004 0.00170 -0.00212 -0.00042 -3.11887 D9 3.13848 -0.00011 -0.00074 -0.00137 -0.00211 3.13637 D10 -0.00933 0.00000 0.00106 -0.00080 0.00026 -0.00908 D11 0.56875 -0.00003 -0.00224 0.00414 0.00190 0.57066 D12 2.72676 -0.00005 -0.00285 0.00475 0.00190 2.72866 D13 -1.53946 0.00006 -0.00288 0.00598 0.00310 -1.53636 D14 -1.53869 0.00000 -0.00225 0.00482 0.00257 -1.53612 D15 0.61932 -0.00002 -0.00286 0.00543 0.00256 0.62188 D16 2.63628 0.00009 -0.00288 0.00666 0.00377 2.64005 D17 2.72652 -0.00006 -0.00213 0.00418 0.00205 2.72858 D18 -1.39865 -0.00008 -0.00275 0.00479 0.00205 -1.39661 D19 0.61831 0.00003 -0.00277 0.00602 0.00325 0.62156 D20 -0.40599 -0.00007 0.00121 -0.00390 -0.00269 -0.40868 D21 2.76384 -0.00001 0.00377 -0.00319 0.00058 2.76442 D22 -2.55434 -0.00006 0.00164 -0.00457 -0.00294 -2.55728 D23 0.61548 0.00000 0.00420 -0.00386 0.00034 0.61582 D24 1.71545 0.00002 0.00178 -0.00449 -0.00271 1.71274 D25 -1.39791 0.00008 0.00434 -0.00378 0.00057 -1.39735 D26 0.02594 0.00002 0.00053 -0.00001 0.00052 0.02646 D27 -3.11634 -0.00002 0.00058 -0.00111 -0.00053 -3.11686 D28 3.13748 -0.00005 -0.00220 -0.00081 -0.00301 3.13447 D29 -0.00480 -0.00008 -0.00215 -0.00190 -0.00405 -0.00885 D30 0.18501 0.00003 -0.00117 0.00348 0.00230 0.18732 D31 -2.95069 -0.00008 -0.00287 0.00294 0.00007 -2.95062 D32 -2.95593 0.00006 -0.00122 0.00451 0.00329 -2.95264 D33 0.19156 -0.00005 -0.00292 0.00397 0.00105 0.19261 Item Value Threshold Converged? Maximum Force 0.000617 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.004958 0.001800 NO RMS Displacement 0.001426 0.001200 NO Predicted change in Energy=-2.901214D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.391542 -1.305516 3.944122 2 6 0 -2.924248 -1.320723 4.262516 3 6 0 -2.288516 0.082830 4.284663 4 6 0 -3.227554 1.154451 4.757827 5 6 0 -4.560325 1.013421 4.680716 6 6 0 -5.151416 -0.219476 4.155873 7 1 0 -1.377180 0.063740 4.913453 8 1 0 -2.793033 -1.803976 5.255390 9 1 0 -2.379430 -1.958789 3.539882 10 1 0 -4.801427 -2.235837 3.560292 11 1 0 -2.759718 2.059306 5.136392 12 1 0 -5.248203 1.792768 4.999878 13 1 0 -6.218416 -0.205485 3.947935 14 1 0 -1.946813 0.351729 3.261519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501518 0.000000 3 C 2.542870 1.540976 0.000000 4 C 2.840497 2.542404 1.501349 0.000000 5 C 2.438960 2.880948 2.486759 1.342428 0.000000 6 C 1.342286 2.486844 2.881696 2.439522 1.464541 7 H 3.449760 2.175748 1.107373 2.153545 3.329936 8 H 2.126762 1.112002 2.181028 3.031282 3.375099 9 H 2.153781 1.107319 2.175126 3.448909 3.858994 10 H 1.086659 2.203259 3.495089 3.924948 3.445454 11 H 3.925097 3.495043 2.203165 1.086713 2.131596 12 H 3.383467 3.954528 3.492158 2.132852 1.087393 13 H 2.132499 3.492028 3.954823 3.383875 2.184483 14 H 3.031354 2.180476 1.111707 2.126876 3.046703 6 7 8 9 10 6 C 0.000000 7 H 3.859922 0.000000 8 H 3.046563 2.368528 0.000000 9 H 3.329950 2.642315 1.771440 0.000000 10 H 2.131413 4.341033 2.663364 2.437877 0.000000 11 H 3.445937 2.437909 3.865258 4.340341 5.010082 12 H 2.184224 4.240499 4.362306 4.943241 4.301357 13 H 1.087163 4.943913 3.999733 4.240095 2.506083 14 H 3.375741 1.770962 3.055925 2.367095 3.864400 11 12 13 14 11 H 0.000000 12 H 2.506439 0.000000 13 H 4.301663 2.457827 0.000000 14 H 2.663041 3.999708 4.362138 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 0.129457 1.418661 -0.048528 2 6 0 -1.197067 0.755060 0.184974 3 6 0 -1.206277 -0.740828 -0.184950 4 6 0 0.112069 -1.420119 0.048669 5 6 0 1.266235 -0.735296 0.080811 6 6 0 1.275324 0.720307 -0.080488 7 1 0 -2.009539 -1.253977 0.378718 8 1 0 -1.456269 0.873816 1.259803 9 1 0 -1.994106 1.277293 -0.379080 10 1 0 0.104043 2.499251 -0.160371 11 1 0 0.073988 -2.500561 0.158844 12 1 0 2.228112 -1.220969 0.226884 13 1 0 2.242492 1.194306 -0.228253 14 1 0 -1.467172 -0.855873 -1.259469 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0820432 5.0111153 2.6467713 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9165250108 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr 3 Lab\Comp\cyclohexadiene_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000056 0.000048 0.000714 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.310475682137E-01 A.U. after 10 cycles NFock= 9 Conv=0.96D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000101220 0.000187883 -0.000084079 2 6 0.000268969 0.000012557 0.000063216 3 6 0.000120689 -0.000314715 0.000069920 4 6 -0.000458886 0.000048619 -0.000007155 5 6 -0.000021593 0.000231168 0.000043898 6 6 -0.000023291 -0.000000332 -0.000053503 7 1 -0.000033398 0.000031851 0.000007799 8 1 -0.000025294 -0.000045380 0.000011532 9 1 -0.000077255 -0.000069420 0.000006082 10 1 0.000095072 -0.000161186 0.000005876 11 1 0.000150377 -0.000005731 0.000023187 12 1 0.000092969 -0.000037300 0.000002540 13 1 -0.000028290 -0.000017368 0.000052175 14 1 0.000041151 0.000139355 -0.000141487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000458886 RMS 0.000124300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000220380 RMS 0.000071209 Search for a local minimum. Step number 15 out of a maximum of 81 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 8 9 10 11 12 13 14 15 DE= -3.71D-06 DEPred=-2.90D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.26D-02 DXNew= 2.0182D+00 3.7888D-02 Trust test= 1.28D+00 RLast= 1.26D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 -1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00089 0.00579 0.00685 0.00733 0.01753 Eigenvalues --- 0.02376 0.02771 0.03486 0.04020 0.05537 Eigenvalues --- 0.05824 0.08767 0.09551 0.09668 0.11995 Eigenvalues --- 0.14111 0.15754 0.16004 0.16121 0.20244 Eigenvalues --- 0.20853 0.21891 0.28916 0.29565 0.30027 Eigenvalues --- 0.30642 0.30932 0.31279 0.31361 0.31402 Eigenvalues --- 0.31431 0.31498 0.32162 0.34339 0.65348 Eigenvalues --- 0.71970 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-9.36578647D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35452 -0.26020 -0.17756 -0.02639 0.10963 Iteration 1 RMS(Cart)= 0.00109995 RMS(Int)= 0.00001324 Iteration 2 RMS(Cart)= 0.00000125 RMS(Int)= 0.00001319 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001319 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83746 0.00009 0.00037 0.00018 0.00055 2.83801 R2 2.53655 0.00013 0.00010 0.00001 0.00010 2.53665 R3 2.05349 0.00010 0.00029 0.00019 0.00048 2.05397 R4 2.91202 -0.00005 -0.00023 -0.00052 -0.00074 2.91128 R5 2.10138 0.00003 0.00012 -0.00009 0.00003 2.10141 R6 2.09253 0.00000 -0.00007 0.00000 -0.00007 2.09246 R7 2.83714 0.00022 0.00038 0.00035 0.00073 2.83787 R8 2.09263 -0.00002 0.00005 -0.00028 -0.00023 2.09241 R9 2.10082 0.00018 0.00026 0.00046 0.00073 2.10155 R10 2.53682 -0.00010 0.00023 -0.00047 -0.00024 2.53658 R11 2.05359 0.00007 0.00025 0.00011 0.00035 2.05394 R12 2.76758 0.00011 -0.00001 0.00034 0.00032 2.76790 R13 2.05487 -0.00008 -0.00019 -0.00021 -0.00041 2.05447 R14 2.05444 0.00002 0.00008 0.00003 0.00011 2.05455 A1 2.12697 0.00008 0.00045 0.00024 0.00072 2.12769 A2 2.02064 -0.00020 -0.00078 -0.00096 -0.00176 2.01889 A3 2.13516 0.00012 0.00031 0.00068 0.00097 2.13614 A4 1.97901 -0.00009 -0.00014 -0.00051 -0.00060 1.97841 A5 1.88498 0.00000 -0.00005 -0.00023 -0.00030 1.88469 A6 1.92650 -0.00003 -0.00046 -0.00018 -0.00066 1.92584 A7 1.91167 0.00005 0.00037 0.00011 0.00047 1.91214 A8 1.90841 0.00010 0.00041 0.00089 0.00127 1.90968 A9 1.84857 -0.00003 -0.00012 -0.00006 -0.00017 1.84839 A10 1.97862 0.00000 0.00013 -0.00026 -0.00007 1.97855 A11 1.90920 0.00000 0.00034 0.00002 0.00033 1.90952 A12 1.91122 0.00009 0.00035 0.00079 0.00113 1.91235 A13 1.92633 -0.00001 -0.00011 -0.00036 -0.00048 1.92585 A14 1.88562 -0.00008 -0.00080 -0.00034 -0.00115 1.88448 A15 1.84814 0.00000 0.00008 0.00018 0.00027 1.84841 A16 2.12689 0.00011 0.00049 0.00032 0.00084 2.12773 A17 2.02067 -0.00019 -0.00084 -0.00092 -0.00177 2.01889 A18 2.13518 0.00008 0.00033 0.00061 0.00093 2.13610 A19 2.10566 -0.00011 -0.00039 -0.00039 -0.00076 2.10490 A20 2.13636 0.00000 -0.00004 -0.00010 -0.00014 2.13622 A21 2.04117 0.00011 0.00042 0.00048 0.00090 2.04207 A22 2.10502 -0.00001 -0.00008 0.00003 -0.00004 2.10499 A23 2.13630 0.00001 -0.00004 -0.00003 -0.00008 2.13623 A24 2.04185 0.00000 0.00012 0.00000 0.00012 2.04197 D1 -0.40887 -0.00001 0.00087 -0.00149 -0.00064 -0.40951 D2 1.71292 0.00000 0.00121 -0.00185 -0.00064 1.71227 D3 -2.55686 -0.00006 0.00079 -0.00215 -0.00137 -2.55823 D4 2.76256 0.00002 0.00178 -0.00012 0.00166 2.76422 D5 -1.39883 0.00003 0.00212 -0.00048 0.00165 -1.39718 D6 0.61458 -0.00003 0.00171 -0.00077 0.00092 0.61550 D7 0.02659 0.00001 -0.00051 0.00208 0.00158 0.02816 D8 -3.11887 0.00004 0.00060 0.00282 0.00342 -3.11545 D9 3.13637 -0.00004 -0.00150 0.00059 -0.00092 3.13545 D10 -0.00908 0.00000 -0.00040 0.00133 0.00092 -0.00815 D11 0.57066 -0.00002 -0.00152 0.00139 -0.00013 0.57053 D12 2.72866 -0.00003 -0.00132 0.00076 -0.00056 2.72810 D13 -1.53636 0.00002 -0.00084 0.00143 0.00058 -1.53578 D14 -1.53612 0.00001 -0.00163 0.00195 0.00032 -1.53581 D15 0.62188 0.00000 -0.00143 0.00131 -0.00011 0.62177 D16 2.64005 0.00005 -0.00095 0.00199 0.00103 2.64107 D17 2.72858 -0.00004 -0.00192 0.00146 -0.00046 2.72812 D18 -1.39661 -0.00005 -0.00172 0.00083 -0.00089 -1.39749 D19 0.62156 -0.00001 -0.00124 0.00150 0.00026 0.62181 D20 -0.40868 -0.00003 0.00173 -0.00251 -0.00080 -0.40948 D21 2.76442 -0.00004 0.00218 -0.00282 -0.00065 2.76377 D22 -2.55728 -0.00002 0.00128 -0.00208 -0.00081 -2.55809 D23 0.61582 -0.00003 0.00173 -0.00239 -0.00067 0.61516 D24 1.71274 0.00003 0.00169 -0.00191 -0.00022 1.71252 D25 -1.39735 0.00002 0.00214 -0.00222 -0.00008 -1.39743 D26 0.02646 0.00000 -0.00145 0.00309 0.00163 0.02809 D27 -3.11686 -0.00002 -0.00157 0.00295 0.00138 -3.11548 D28 3.13447 0.00001 -0.00195 0.00339 0.00143 3.13590 D29 -0.00885 -0.00001 -0.00207 0.00325 0.00118 -0.00767 D30 0.18732 -0.00001 0.00075 -0.00291 -0.00216 0.18516 D31 -2.95062 -0.00004 -0.00030 -0.00361 -0.00390 -2.95452 D32 -2.95264 0.00001 0.00086 -0.00278 -0.00192 -2.95456 D33 0.19261 -0.00002 -0.00019 -0.00348 -0.00367 0.18894 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.004212 0.001800 NO RMS Displacement 0.001100 0.001200 YES Predicted change in Energy=-1.492103D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.391295 -1.304852 3.943399 2 6 0 -2.923794 -1.320789 4.262182 3 6 0 -2.288455 0.082504 4.284747 4 6 0 -3.228127 1.154098 4.757948 5 6 0 -4.560842 1.014187 4.680041 6 6 0 -5.151704 -0.219231 4.155699 7 1 0 -1.377593 0.063917 4.914031 8 1 0 -2.793330 -1.804487 5.254958 9 1 0 -2.379833 -1.959562 3.539584 10 1 0 -4.800191 -2.236372 3.560702 11 1 0 -2.758787 2.058139 5.137132 12 1 0 -5.248004 1.794282 4.998187 13 1 0 -6.219243 -0.206526 3.950164 14 1 0 -1.946624 0.353134 3.261683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501810 0.000000 3 C 2.542285 1.540584 0.000000 4 C 2.839522 2.542335 1.501738 0.000000 5 C 2.439125 2.882125 2.487576 1.342302 0.000000 6 C 1.342336 2.487640 2.881995 2.439034 1.464709 7 H 3.449355 2.175558 1.107254 2.153447 3.330291 8 H 2.126808 1.112020 2.181042 3.031384 3.376322 9 H 2.153530 1.107282 2.175696 3.449478 3.860133 10 H 1.086914 2.202551 3.494317 3.924292 3.446206 11 H 3.924256 3.494269 2.202477 1.086899 2.132174 12 H 3.383956 3.955670 3.492579 2.132476 1.087178 13 H 2.132548 3.492696 3.955576 3.383872 2.184755 14 H 3.031513 2.181257 1.112092 2.126641 3.046779 6 7 8 9 10 6 C 0.000000 7 H 3.859942 0.000000 8 H 3.046857 2.368855 0.000000 9 H 3.330409 2.643493 1.771310 0.000000 10 H 2.132238 4.340162 2.661676 2.436227 0.000000 11 H 3.446110 2.436061 3.864577 4.340241 5.009519 12 H 2.184787 4.240439 4.363770 4.944216 4.302682 13 H 1.087220 4.944063 3.999106 4.240611 2.507122 14 H 3.376301 1.771354 3.057022 2.369275 3.864945 11 12 13 14 11 H 0.000000 12 H 2.507015 0.000000 13 H 4.302599 2.458636 0.000000 14 H 2.661570 3.998932 4.363772 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 0.119863 1.419016 -0.049078 2 6 0 -1.202678 0.746976 0.184765 3 6 0 -1.201543 -0.748629 -0.184779 4 6 0 0.121865 -1.418810 0.049025 5 6 0 1.271775 -0.727071 0.080299 6 6 0 1.270735 0.728807 -0.080286 7 1 0 -2.000749 -1.267561 0.379128 8 1 0 -1.462305 0.864637 1.259631 9 1 0 -2.002640 1.264862 -0.379086 10 1 0 0.085894 2.499773 -0.159498 11 1 0 0.089346 -2.499556 0.159841 12 1 0 2.236464 -1.206990 0.225243 13 1 0 2.234824 1.210027 -0.225224 14 1 0 -1.460932 -0.866927 -1.259708 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0836579 5.0087030 2.6464363 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9123250477 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr 3 Lab\Comp\cyclohexadiene_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000023 0.000013 -0.003359 Ang= 0.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.310462924243E-01 A.U. after 10 cycles NFock= 9 Conv=0.72D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000067246 -0.000004972 0.000074677 2 6 -0.000011381 0.000025488 -0.000060914 3 6 0.000027879 -0.000019038 0.000003550 4 6 -0.000036522 0.000070548 -0.000007086 5 6 0.000019606 -0.000004272 -0.000038198 6 6 0.000013019 -0.000046155 0.000010690 7 1 0.000027390 0.000009198 0.000006742 8 1 -0.000012960 -0.000017849 0.000009557 9 1 0.000002500 -0.000005814 -0.000002259 10 1 0.000018232 0.000023559 -0.000007776 11 1 0.000002819 -0.000010759 -0.000005522 12 1 -0.000009710 -0.000025733 0.000030331 13 1 0.000029273 0.000016628 -0.000027279 14 1 -0.000002899 -0.000010828 0.000013487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074677 RMS 0.000027975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059236 RMS 0.000014794 Search for a local minimum. Step number 16 out of a maximum of 81 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 8 9 10 11 12 13 14 15 16 DE= -1.28D-06 DEPred=-1.49D-06 R= 8.55D-01 TightC=F SS= 1.41D+00 RLast= 9.70D-03 DXNew= 2.0182D+00 2.9098D-02 Trust test= 8.55D-01 RLast= 9.70D-03 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 -1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00085 0.00578 0.00718 0.00819 0.01745 Eigenvalues --- 0.02451 0.02653 0.03487 0.04072 0.05524 Eigenvalues --- 0.05776 0.08261 0.09548 0.09651 0.12149 Eigenvalues --- 0.13597 0.15795 0.16004 0.16121 0.20536 Eigenvalues --- 0.20925 0.21900 0.28875 0.29348 0.30028 Eigenvalues --- 0.30768 0.30970 0.31319 0.31370 0.31436 Eigenvalues --- 0.31464 0.31527 0.32152 0.34107 0.64733 Eigenvalues --- 0.71720 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-4.54116546D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.77058 0.35585 -0.10498 -0.06634 0.04489 Iteration 1 RMS(Cart)= 0.00050266 RMS(Int)= 0.00000494 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000494 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83801 0.00000 0.00000 -0.00001 -0.00001 2.83800 R2 2.53665 -0.00006 -0.00005 -0.00004 -0.00010 2.53655 R3 2.05397 -0.00002 -0.00001 -0.00005 -0.00005 2.05392 R4 2.91128 0.00002 0.00006 0.00007 0.00014 2.91142 R5 2.10141 0.00001 0.00002 0.00002 0.00004 2.10146 R6 2.09246 0.00001 0.00001 0.00001 0.00001 2.09247 R7 2.83787 0.00004 -0.00006 0.00019 0.00013 2.83801 R8 2.09241 0.00003 0.00007 0.00001 0.00007 2.09248 R9 2.10155 -0.00002 -0.00007 0.00005 -0.00003 2.10152 R10 2.53658 0.00000 0.00016 -0.00019 -0.00003 2.53655 R11 2.05394 -0.00001 0.00001 -0.00002 -0.00001 2.05393 R12 2.76790 -0.00001 -0.00008 0.00006 -0.00003 2.76787 R13 2.05447 0.00000 0.00003 -0.00005 -0.00001 2.05445 R14 2.05455 -0.00002 0.00000 -0.00005 -0.00005 2.05450 A1 2.12769 0.00000 0.00005 0.00000 0.00006 2.12775 A2 2.01889 0.00000 0.00009 -0.00015 -0.00006 2.01883 A3 2.13614 0.00001 -0.00012 0.00017 0.00004 2.13618 A4 1.97841 0.00001 0.00017 0.00001 0.00020 1.97862 A5 1.88469 -0.00002 0.00003 -0.00019 -0.00016 1.88453 A6 1.92584 0.00000 -0.00003 -0.00007 -0.00010 1.92574 A7 1.91214 0.00001 -0.00001 0.00014 0.00012 1.91226 A8 1.90968 0.00000 -0.00016 0.00014 -0.00002 1.90966 A9 1.84839 0.00000 -0.00001 -0.00005 -0.00006 1.84834 A10 1.97855 -0.00002 0.00013 -0.00003 0.00012 1.97867 A11 1.90952 0.00002 0.00001 0.00013 0.00013 1.90966 A12 1.91235 -0.00001 -0.00013 0.00001 -0.00012 1.91223 A13 1.92585 0.00000 0.00003 -0.00006 -0.00004 1.92580 A14 1.88448 0.00001 -0.00001 -0.00001 -0.00003 1.88445 A15 1.84841 -0.00001 -0.00004 -0.00004 -0.00007 1.84833 A16 2.12773 -0.00002 0.00002 -0.00003 0.00000 2.12774 A17 2.01889 0.00000 0.00007 -0.00011 -0.00004 2.01885 A18 2.13610 0.00002 -0.00008 0.00014 0.00005 2.13616 A19 2.10490 0.00002 0.00004 0.00001 0.00006 2.10495 A20 2.13622 0.00001 0.00002 0.00004 0.00006 2.13627 A21 2.04207 -0.00002 -0.00006 -0.00005 -0.00011 2.04196 A22 2.10499 0.00001 -0.00001 0.00004 0.00003 2.10502 A23 2.13623 0.00000 -0.00001 0.00003 0.00002 2.13625 A24 2.04197 -0.00001 0.00002 -0.00007 -0.00005 2.04191 D1 -0.40951 0.00001 0.00086 0.00034 0.00120 -0.40831 D2 1.71227 0.00002 0.00098 0.00040 0.00138 1.71365 D3 -2.55823 0.00000 0.00097 0.00020 0.00116 -2.55706 D4 2.76422 -0.00001 0.00036 -0.00044 -0.00008 2.76414 D5 -1.39718 0.00000 0.00048 -0.00039 0.00010 -1.39709 D6 0.61550 -0.00001 0.00047 -0.00059 -0.00012 0.61538 D7 0.02816 -0.00001 -0.00070 -0.00041 -0.00111 0.02705 D8 -3.11545 -0.00002 -0.00086 -0.00048 -0.00133 -3.11678 D9 3.13545 0.00001 -0.00016 0.00042 0.00026 3.13571 D10 -0.00815 0.00000 -0.00032 0.00035 0.00003 -0.00812 D11 0.57053 -0.00001 -0.00103 -0.00004 -0.00107 0.56946 D12 2.72810 0.00000 -0.00090 -0.00004 -0.00094 2.72716 D13 -1.53578 -0.00001 -0.00101 -0.00001 -0.00102 -1.53680 D14 -1.53581 0.00000 -0.00118 0.00009 -0.00109 -1.53690 D15 0.62177 0.00001 -0.00105 0.00009 -0.00096 0.62080 D16 2.64107 0.00000 -0.00116 0.00012 -0.00105 2.64003 D17 2.72812 -0.00001 -0.00107 -0.00001 -0.00108 2.72704 D18 -1.39749 0.00000 -0.00094 -0.00001 -0.00095 -1.39844 D19 0.62181 0.00000 -0.00105 0.00002 -0.00103 0.62078 D20 -0.40948 0.00002 0.00122 -0.00021 0.00101 -0.40847 D21 2.76377 0.00001 0.00089 -0.00039 0.00051 2.76427 D22 -2.55809 0.00000 0.00110 -0.00032 0.00078 -2.55730 D23 0.61516 -0.00001 0.00077 -0.00049 0.00028 0.61543 D24 1.71252 0.00000 0.00114 -0.00023 0.00091 1.71343 D25 -1.39743 -0.00001 0.00081 -0.00040 0.00041 -1.39702 D26 0.02809 0.00000 -0.00106 0.00018 -0.00088 0.02721 D27 -3.11548 -0.00002 -0.00075 -0.00094 -0.00169 -3.11717 D28 3.13590 0.00000 -0.00070 0.00036 -0.00034 3.13556 D29 -0.00767 -0.00001 -0.00040 -0.00075 -0.00115 -0.00882 D30 0.18516 0.00000 0.00078 0.00014 0.00092 0.18608 D31 -2.95452 0.00002 0.00092 0.00021 0.00114 -2.95339 D32 -2.95456 0.00002 0.00049 0.00120 0.00169 -2.95287 D33 0.18894 0.00003 0.00064 0.00127 0.00190 0.19085 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001670 0.001800 YES RMS Displacement 0.000503 0.001200 YES Predicted change in Energy=-1.579621D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5018 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3423 -DE/DX = -0.0001 ! ! R3 R(1,10) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5406 -DE/DX = 0.0 ! ! R5 R(2,8) 1.112 -DE/DX = 0.0 ! ! R6 R(2,9) 1.1073 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5017 -DE/DX = 0.0 ! ! R8 R(3,7) 1.1073 -DE/DX = 0.0 ! ! R9 R(3,14) 1.1121 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3423 -DE/DX = 0.0 ! ! R11 R(4,11) 1.0869 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4647 -DE/DX = 0.0 ! ! R13 R(5,12) 1.0872 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0872 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.9076 -DE/DX = 0.0 ! ! A2 A(2,1,10) 115.6739 -DE/DX = 0.0 ! ! A3 A(6,1,10) 122.3917 -DE/DX = 0.0 ! ! A4 A(1,2,3) 113.3547 -DE/DX = 0.0 ! ! A5 A(1,2,8) 107.9846 -DE/DX = 0.0 ! ! A6 A(1,2,9) 110.3427 -DE/DX = 0.0 ! ! A7 A(3,2,8) 109.5573 -DE/DX = 0.0 ! ! A8 A(3,2,9) 109.4168 -DE/DX = 0.0 ! ! A9 A(8,2,9) 105.9052 -DE/DX = 0.0 ! ! A10 A(2,3,4) 113.3624 -DE/DX = 0.0 ! ! A11 A(2,3,7) 109.4077 -DE/DX = 0.0 ! ! A12 A(2,3,14) 109.5697 -DE/DX = 0.0 ! ! A13 A(4,3,7) 110.3428 -DE/DX = 0.0 ! ! A14 A(4,3,14) 107.9725 -DE/DX = 0.0 ! ! A15 A(7,3,14) 105.9059 -DE/DX = 0.0 ! ! A16 A(3,4,5) 121.9101 -DE/DX = 0.0 ! ! A17 A(3,4,11) 115.6741 -DE/DX = 0.0 ! ! A18 A(5,4,11) 122.3898 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.6018 -DE/DX = 0.0 ! ! A20 A(4,5,12) 122.3962 -DE/DX = 0.0 ! ! A21 A(6,5,12) 117.0019 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.6069 -DE/DX = 0.0 ! ! A23 A(1,6,13) 122.3968 -DE/DX = 0.0 ! ! A24 A(5,6,13) 116.9963 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -23.463 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 98.1061 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) -146.5756 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 158.3781 -DE/DX = 0.0 ! ! D5 D(10,1,2,8) -80.0528 -DE/DX = 0.0 ! ! D6 D(10,1,2,9) 35.2655 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 1.6135 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) -178.5021 -DE/DX = 0.0 ! ! D9 D(10,1,6,5) 179.6483 -DE/DX = 0.0 ! ! D10 D(10,1,6,13) -0.4672 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 32.6888 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) 156.3086 -DE/DX = 0.0 ! ! D13 D(1,2,3,14) -87.9937 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -87.9952 -DE/DX = 0.0 ! ! D15 D(8,2,3,7) 35.6246 -DE/DX = 0.0 ! ! D16 D(8,2,3,14) 151.3223 -DE/DX = 0.0 ! ! D17 D(9,2,3,4) 156.3098 -DE/DX = 0.0 ! ! D18 D(9,2,3,7) -80.0704 -DE/DX = 0.0 ! ! D19 D(9,2,3,14) 35.6273 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -23.4613 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) 158.3521 -DE/DX = 0.0 ! ! D22 D(7,3,4,5) -146.5676 -DE/DX = 0.0 ! ! D23 D(7,3,4,11) 35.2458 -DE/DX = 0.0 ! ! D24 D(14,3,4,5) 98.12 -DE/DX = 0.0 ! ! D25 D(14,3,4,11) -80.0666 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) 1.6094 -DE/DX = 0.0 ! ! D27 D(3,4,5,12) -178.5038 -DE/DX = 0.0 ! ! D28 D(11,4,5,6) 179.6738 -DE/DX = 0.0 ! ! D29 D(11,4,5,12) -0.4393 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) 10.6089 -DE/DX = 0.0 ! ! D31 D(4,5,6,13) -169.2816 -DE/DX = 0.0 ! ! D32 D(12,5,6,1) -169.2839 -DE/DX = 0.0 ! ! D33 D(12,5,6,13) 10.8256 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.391295 -1.304852 3.943399 2 6 0 -2.923794 -1.320789 4.262182 3 6 0 -2.288455 0.082504 4.284747 4 6 0 -3.228127 1.154098 4.757948 5 6 0 -4.560842 1.014187 4.680041 6 6 0 -5.151704 -0.219231 4.155699 7 1 0 -1.377593 0.063917 4.914031 8 1 0 -2.793330 -1.804487 5.254958 9 1 0 -2.379833 -1.959562 3.539584 10 1 0 -4.800191 -2.236372 3.560702 11 1 0 -2.758787 2.058139 5.137132 12 1 0 -5.248004 1.794282 4.998187 13 1 0 -6.219243 -0.206526 3.950164 14 1 0 -1.946624 0.353134 3.261683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501810 0.000000 3 C 2.542285 1.540584 0.000000 4 C 2.839522 2.542335 1.501738 0.000000 5 C 2.439125 2.882125 2.487576 1.342302 0.000000 6 C 1.342336 2.487640 2.881995 2.439034 1.464709 7 H 3.449355 2.175558 1.107254 2.153447 3.330291 8 H 2.126808 1.112020 2.181042 3.031384 3.376322 9 H 2.153530 1.107282 2.175696 3.449478 3.860133 10 H 1.086914 2.202551 3.494317 3.924292 3.446206 11 H 3.924256 3.494269 2.202477 1.086899 2.132174 12 H 3.383956 3.955670 3.492579 2.132476 1.087178 13 H 2.132548 3.492696 3.955576 3.383872 2.184755 14 H 3.031513 2.181257 1.112092 2.126641 3.046779 6 7 8 9 10 6 C 0.000000 7 H 3.859942 0.000000 8 H 3.046857 2.368855 0.000000 9 H 3.330409 2.643493 1.771310 0.000000 10 H 2.132238 4.340162 2.661676 2.436227 0.000000 11 H 3.446110 2.436061 3.864577 4.340241 5.009519 12 H 2.184787 4.240439 4.363770 4.944216 4.302682 13 H 1.087220 4.944063 3.999106 4.240611 2.507122 14 H 3.376301 1.771354 3.057022 2.369275 3.864945 11 12 13 14 11 H 0.000000 12 H 2.507015 0.000000 13 H 4.302599 2.458636 0.000000 14 H 2.661570 3.998932 4.363772 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 0.119863 1.419016 -0.049078 2 6 0 -1.202678 0.746976 0.184765 3 6 0 -1.201543 -0.748629 -0.184779 4 6 0 0.121865 -1.418810 0.049025 5 6 0 1.271775 -0.727071 0.080299 6 6 0 1.270735 0.728807 -0.080286 7 1 0 -2.000749 -1.267561 0.379128 8 1 0 -1.462305 0.864637 1.259631 9 1 0 -2.002640 1.264862 -0.379086 10 1 0 0.085894 2.499773 -0.159498 11 1 0 0.089346 -2.499556 0.159841 12 1 0 2.236464 -1.206990 0.225243 13 1 0 2.234824 1.210027 -0.225224 14 1 0 -1.460932 -0.866927 -1.259708 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0836579 5.0087030 2.6464363 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07518 -0.95091 -0.94714 -0.79633 -0.75832 Alpha occ. eigenvalues -- -0.63244 -0.60672 -0.55671 -0.53172 -0.51210 Alpha occ. eigenvalues -- -0.48650 -0.46499 -0.42933 -0.41360 -0.41197 Alpha occ. eigenvalues -- -0.32408 Alpha virt. eigenvalues -- 0.02133 0.07995 0.14675 0.15499 0.17007 Alpha virt. eigenvalues -- 0.18074 0.20115 0.21096 0.21258 0.22116 Alpha virt. eigenvalues -- 0.22422 0.22949 0.23261 0.23621 0.24156 Alpha virt. eigenvalues -- 0.24175 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.130152 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.257071 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.257090 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.130158 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.166909 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166899 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 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 0.865054 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856203 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865048 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.866055 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.866057 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858557 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 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.858559 0.000000 14 H 0.000000 0.856188 Mulliken charges: 1 1 C -0.130152 2 C -0.257071 3 C -0.257090 4 C -0.130158 5 C -0.166909 6 C -0.166899 7 H 0.134946 8 H 0.143797 9 H 0.134952 10 H 0.133945 11 H 0.133943 12 H 0.141443 13 H 0.141441 14 H 0.143812 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003792 2 C 0.021678 3 C 0.021668 4 C 0.003785 5 C -0.025466 6 C -0.025458 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7500 Y= -0.0006 Z= 0.0002 Tot= 0.7500 N-N= 1.329123250477D+02 E-N=-2.262892040284D+02 KE=-1.967727700515D+01 1|1| IMPERIAL COLLEGE-CHWS-277|FOpt|RPM6|ZDO|C6H8|CYY113|30-Oct-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-4.391294515,-1.3048518447,3.9433990876|C,-2.92379407 28,-1.3207891471,4.2621824363|C,-2.2884546386,0.082504267,4.2847474935 |C,-3.2281267716,1.1540981939,4.7579484495|C,-4.5608417342,1.014187179 2,4.6800405407|C,-5.151704026,-0.2192308489,4.1556994255|H,-1.37759301 45,0.063916892,4.9140305534|H,-2.7933298636,-1.8044867417,5.2549581299 |H,-2.3798330676,-1.9595623513,3.5395837047|H,-4.8001912471,-2.2363716 314,3.5607021361|H,-2.7587873214,2.0581388039,5.1371318524|H,-5.248003 5009,1.7942822155,4.998186754|H,-6.219243281,-0.2065258193,3.950163584 3|H,-1.9466238056,0.3531343728,3.2616833522||Version=EM64W-G09RevD.01| State=1-A|HF=0.0310463|RMSD=7.177e-009|RMSF=2.798e-005|Dipole=0.268444 2,-0.1212574,-0.017129|PG=C01 [X(C6H8)]||@ MEMORIES ARE LIKE AN ENGLISH GRAMMER LESSON - PRESENT TENSE, AND PAST PERFECT. Job cpu time: 0 days 0 hours 2 minutes 54.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 30 10:42:17 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr 3 Lab\Comp\cyclohexadiene_min.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.391294515,-1.3048518447,3.9433990876 C,0,-2.9237940728,-1.3207891471,4.2621824363 C,0,-2.2884546386,0.082504267,4.2847474935 C,0,-3.2281267716,1.1540981939,4.7579484495 C,0,-4.5608417342,1.0141871792,4.6800405407 C,0,-5.151704026,-0.2192308489,4.1556994255 H,0,-1.3775930145,0.063916892,4.9140305534 H,0,-2.7933298636,-1.8044867417,5.2549581299 H,0,-2.3798330676,-1.9595623513,3.5395837047 H,0,-4.8001912471,-2.2363716314,3.5607021361 H,0,-2.7587873214,2.0581388039,5.1371318524 H,0,-5.2480035009,1.7942822155,4.998186754 H,0,-6.219243281,-0.2065258193,3.9501635843 H,0,-1.9466238056,0.3531343728,3.2616833522 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5018 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3423 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0869 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5406 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.112 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.1073 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5017 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.1073 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.1121 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3423 calculate D2E/DX2 analytically ! ! R11 R(4,11) 1.0869 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.4647 calculate D2E/DX2 analytically ! ! R13 R(5,12) 1.0872 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.0872 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.9076 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 115.6739 calculate D2E/DX2 analytically ! ! A3 A(6,1,10) 122.3917 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 113.3547 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 107.9846 calculate D2E/DX2 analytically ! ! A6 A(1,2,9) 110.3427 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 109.5573 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 109.4168 calculate D2E/DX2 analytically ! ! A9 A(8,2,9) 105.9052 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 113.3624 calculate D2E/DX2 analytically ! ! A11 A(2,3,7) 109.4077 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 109.5697 calculate D2E/DX2 analytically ! ! A13 A(4,3,7) 110.3428 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 107.9725 calculate D2E/DX2 analytically ! ! A15 A(7,3,14) 105.9059 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 121.9101 calculate D2E/DX2 analytically ! ! A17 A(3,4,11) 115.6741 calculate D2E/DX2 analytically ! ! A18 A(5,4,11) 122.3898 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 120.6018 calculate D2E/DX2 analytically ! ! A20 A(4,5,12) 122.3962 calculate D2E/DX2 analytically ! ! A21 A(6,5,12) 117.0019 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 120.6069 calculate D2E/DX2 analytically ! ! A23 A(1,6,13) 122.3968 calculate D2E/DX2 analytically ! ! A24 A(5,6,13) 116.9963 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -23.463 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 98.1061 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,9) -146.5756 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) 158.3781 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,8) -80.0528 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,9) 35.2655 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 1.6135 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) -178.5021 calculate D2E/DX2 analytically ! ! D9 D(10,1,6,5) 179.6483 calculate D2E/DX2 analytically ! ! D10 D(10,1,6,13) -0.4672 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 32.6888 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,7) 156.3086 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,14) -87.9937 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -87.9952 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,7) 35.6246 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,14) 151.3223 calculate D2E/DX2 analytically ! ! D17 D(9,2,3,4) 156.3098 calculate D2E/DX2 analytically ! ! D18 D(9,2,3,7) -80.0704 calculate D2E/DX2 analytically ! ! D19 D(9,2,3,14) 35.6273 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) -23.4613 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,11) 158.3521 calculate D2E/DX2 analytically ! ! D22 D(7,3,4,5) -146.5676 calculate D2E/DX2 analytically ! ! D23 D(7,3,4,11) 35.2458 calculate D2E/DX2 analytically ! ! D24 D(14,3,4,5) 98.12 calculate D2E/DX2 analytically ! ! D25 D(14,3,4,11) -80.0666 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,6) 1.6094 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,12) -178.5038 calculate D2E/DX2 analytically ! ! D28 D(11,4,5,6) 179.6738 calculate D2E/DX2 analytically ! ! D29 D(11,4,5,12) -0.4393 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,1) 10.6089 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,13) -169.2816 calculate D2E/DX2 analytically ! ! D32 D(12,5,6,1) -169.2839 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,13) 10.8256 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 -4.391295 -1.304852 3.943399 2 6 0 -2.923794 -1.320789 4.262182 3 6 0 -2.288455 0.082504 4.284747 4 6 0 -3.228127 1.154098 4.757948 5 6 0 -4.560842 1.014187 4.680041 6 6 0 -5.151704 -0.219231 4.155699 7 1 0 -1.377593 0.063917 4.914031 8 1 0 -2.793330 -1.804487 5.254958 9 1 0 -2.379833 -1.959562 3.539584 10 1 0 -4.800191 -2.236372 3.560702 11 1 0 -2.758787 2.058139 5.137132 12 1 0 -5.248004 1.794282 4.998187 13 1 0 -6.219243 -0.206526 3.950164 14 1 0 -1.946624 0.353134 3.261683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501810 0.000000 3 C 2.542285 1.540584 0.000000 4 C 2.839522 2.542335 1.501738 0.000000 5 C 2.439125 2.882125 2.487576 1.342302 0.000000 6 C 1.342336 2.487640 2.881995 2.439034 1.464709 7 H 3.449355 2.175558 1.107254 2.153447 3.330291 8 H 2.126808 1.112020 2.181042 3.031384 3.376322 9 H 2.153530 1.107282 2.175696 3.449478 3.860133 10 H 1.086914 2.202551 3.494317 3.924292 3.446206 11 H 3.924256 3.494269 2.202477 1.086899 2.132174 12 H 3.383956 3.955670 3.492579 2.132476 1.087178 13 H 2.132548 3.492696 3.955576 3.383872 2.184755 14 H 3.031513 2.181257 1.112092 2.126641 3.046779 6 7 8 9 10 6 C 0.000000 7 H 3.859942 0.000000 8 H 3.046857 2.368855 0.000000 9 H 3.330409 2.643493 1.771310 0.000000 10 H 2.132238 4.340162 2.661676 2.436227 0.000000 11 H 3.446110 2.436061 3.864577 4.340241 5.009519 12 H 2.184787 4.240439 4.363770 4.944216 4.302682 13 H 1.087220 4.944063 3.999106 4.240611 2.507122 14 H 3.376301 1.771354 3.057022 2.369275 3.864945 11 12 13 14 11 H 0.000000 12 H 2.507015 0.000000 13 H 4.302599 2.458636 0.000000 14 H 2.661570 3.998932 4.363772 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 0.119863 1.419016 -0.049078 2 6 0 -1.202678 0.746976 0.184765 3 6 0 -1.201543 -0.748629 -0.184779 4 6 0 0.121865 -1.418810 0.049025 5 6 0 1.271775 -0.727071 0.080299 6 6 0 1.270735 0.728807 -0.080286 7 1 0 -2.000749 -1.267561 0.379128 8 1 0 -1.462305 0.864637 1.259631 9 1 0 -2.002640 1.264862 -0.379086 10 1 0 0.085894 2.499773 -0.159498 11 1 0 0.089346 -2.499556 0.159841 12 1 0 2.236464 -1.206990 0.225243 13 1 0 2.234824 1.210027 -0.225224 14 1 0 -1.460932 -0.866927 -1.259708 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0836579 5.0087030 2.6464363 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9123250477 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr 3 Lab\Comp\cyclohexadiene_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.310462924240E-01 A.U. after 2 cycles NFock= 1 Conv=0.78D-09 -V/T= 1.0016 Range of M.O.s used for correlation: 1 32 NBasis= 32 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 32 NOA= 16 NOB= 16 NVA= 16 NVB= 16 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=876893. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 45 RMS=2.98D-01 Max=3.19D+00 NDo= 45 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=4.16D-02 Max=2.12D-01 NDo= 45 LinEq1: Iter= 2 NonCon= 45 RMS=8.19D-03 Max=4.85D-02 NDo= 45 LinEq1: Iter= 3 NonCon= 45 RMS=1.03D-03 Max=6.81D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 45 RMS=8.36D-05 Max=4.05D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 45 RMS=1.32D-05 Max=6.01D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 45 RMS=1.67D-06 Max=6.22D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 27 RMS=2.17D-07 Max=1.13D-06 NDo= 45 LinEq1: Iter= 8 NonCon= 2 RMS=2.78D-08 Max=1.14D-07 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=3.95D-09 Max=2.07D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 45.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07518 -0.95091 -0.94714 -0.79633 -0.75832 Alpha occ. eigenvalues -- -0.63244 -0.60672 -0.55671 -0.53172 -0.51210 Alpha occ. eigenvalues -- -0.48650 -0.46499 -0.42933 -0.41360 -0.41197 Alpha occ. eigenvalues -- -0.32408 Alpha virt. eigenvalues -- 0.02133 0.07995 0.14675 0.15499 0.17007 Alpha virt. eigenvalues -- 0.18074 0.20115 0.21096 0.21258 0.22116 Alpha virt. eigenvalues -- 0.22422 0.22949 0.23261 0.23621 0.24156 Alpha virt. eigenvalues -- 0.24175 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.130152 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.257071 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.257090 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.130158 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.166909 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166899 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 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 0.865054 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856203 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865048 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.866055 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.866057 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858557 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 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.858559 0.000000 14 H 0.000000 0.856188 Mulliken charges: 1 1 C -0.130152 2 C -0.257071 3 C -0.257090 4 C -0.130158 5 C -0.166909 6 C -0.166899 7 H 0.134946 8 H 0.143797 9 H 0.134952 10 H 0.133945 11 H 0.133943 12 H 0.141443 13 H 0.141441 14 H 0.143812 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003792 2 C 0.021678 3 C 0.021668 4 C 0.003785 5 C -0.025466 6 C -0.025457 APT charges: 1 1 C -0.114437 2 C -0.292172 3 C -0.292204 4 C -0.114424 5 C -0.193168 6 C -0.193142 7 H 0.140273 8 H 0.141415 9 H 0.140281 10 H 0.156616 11 H 0.156617 12 H 0.161464 13 H 0.161453 14 H 0.141431 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.042179 2 C -0.010476 3 C -0.010501 4 C 0.042193 5 C -0.031704 6 C -0.031689 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7500 Y= -0.0006 Z= 0.0002 Tot= 0.7500 N-N= 1.329123250477D+02 E-N=-2.262892040281D+02 KE=-1.967727700539D+01 Exact polarizability: 58.335 0.000 57.146 0.002 -0.113 20.315 Approx polarizability: 45.763 0.004 38.549 0.002 -0.681 13.666 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.8024 -1.1711 -0.0369 0.0324 0.3818 2.7232 Low frequencies --- 120.3499 268.3196 437.9072 Diagonal vibrational polarizability: 2.9438807 1.9993179 7.3807456 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 -- 120.3496 268.3196 437.9072 Red. masses -- 1.7160 2.1103 1.9537 Frc consts -- 0.0146 0.0895 0.2207 IR Inten -- 0.4895 0.3580 0.1430 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.06 0.01 0.00 0.18 -0.02 -0.01 -0.12 2 6 0.03 -0.04 0.14 -0.03 0.00 -0.05 0.00 -0.01 0.00 3 6 0.03 0.04 -0.14 0.03 0.00 -0.05 0.00 0.01 0.00 4 6 -0.02 0.00 0.06 -0.01 0.00 0.18 -0.02 0.01 0.12 5 6 -0.02 0.01 0.08 0.01 -0.01 -0.12 0.01 -0.02 -0.17 6 6 -0.02 -0.01 -0.08 -0.01 -0.01 -0.12 0.01 0.02 0.17 7 1 -0.12 -0.04 -0.42 -0.10 0.00 -0.26 -0.12 0.01 -0.18 8 1 0.28 -0.25 0.22 -0.29 0.03 -0.12 0.21 -0.04 0.06 9 1 -0.12 0.04 0.42 0.10 0.00 -0.26 -0.12 -0.01 0.18 10 1 -0.05 -0.02 -0.17 0.04 0.04 0.49 -0.03 -0.02 -0.21 11 1 -0.05 0.02 0.17 -0.04 0.04 0.49 -0.03 0.02 0.21 12 1 -0.03 0.03 0.23 0.03 0.00 -0.18 0.04 -0.08 -0.55 13 1 -0.03 -0.03 -0.23 -0.03 0.00 -0.18 0.04 0.08 0.55 14 1 0.28 0.25 -0.22 0.29 0.03 -0.12 0.21 0.04 -0.06 4 5 6 A A A Frequencies -- 493.9233 550.5492 711.5911 Red. masses -- 3.7268 5.9365 1.3257 Frc consts -- 0.5357 1.0602 0.3955 IR Inten -- 7.3155 0.4996 88.4061 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.05 0.03 0.00 0.37 -0.01 0.03 -0.03 0.01 2 6 0.17 -0.17 -0.06 0.19 0.05 -0.04 0.01 -0.03 0.06 3 6 -0.17 -0.17 -0.06 0.19 -0.05 0.04 -0.01 -0.03 0.06 4 6 -0.11 0.05 0.03 0.00 -0.37 0.01 -0.03 -0.03 0.01 5 6 -0.15 0.14 -0.02 -0.22 -0.03 -0.01 -0.07 0.05 0.02 6 6 0.15 0.14 -0.02 -0.22 0.03 0.01 0.07 0.05 0.02 7 1 -0.13 -0.05 0.12 0.05 0.15 0.02 -0.19 -0.10 -0.30 8 1 0.34 -0.31 0.02 0.23 0.01 -0.02 -0.30 0.19 -0.07 9 1 0.13 -0.05 0.12 0.05 -0.15 -0.02 0.19 -0.09 -0.30 10 1 -0.05 0.06 0.26 0.06 0.36 0.12 -0.08 -0.07 -0.36 11 1 0.05 0.06 0.26 0.06 -0.36 -0.12 0.08 -0.07 -0.36 12 1 -0.20 0.06 0.10 -0.09 0.19 -0.07 -0.06 -0.01 -0.26 13 1 0.20 0.06 0.10 -0.09 -0.19 0.07 0.06 -0.01 -0.26 14 1 -0.34 -0.31 0.02 0.23 -0.01 0.02 0.30 0.20 -0.07 7 8 9 A A A Frequencies -- 795.0064 824.7242 897.5586 Red. masses -- 1.4087 1.2476 3.1177 Frc consts -- 0.5246 0.5000 1.4798 IR Inten -- 38.0102 1.2192 2.3468 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.06 0.00 -0.02 -0.05 0.01 0.18 -0.05 2 6 0.03 -0.01 -0.06 -0.02 0.00 -0.06 0.13 -0.09 0.06 3 6 -0.03 -0.01 -0.06 -0.02 0.00 0.06 -0.13 -0.09 0.06 4 6 0.00 0.06 0.06 0.00 0.02 0.05 -0.01 0.18 -0.05 5 6 0.05 -0.03 0.05 0.01 0.01 0.06 0.15 -0.09 0.00 6 6 -0.05 -0.03 0.05 0.01 -0.01 -0.06 -0.15 -0.09 0.00 7 1 0.01 0.09 0.11 -0.14 -0.01 -0.14 -0.26 -0.27 -0.34 8 1 0.11 -0.26 0.01 0.22 -0.01 0.02 -0.09 0.23 -0.06 9 1 -0.02 0.09 0.11 -0.14 0.01 0.14 0.26 -0.27 -0.34 10 1 0.01 0.02 -0.27 0.07 0.05 0.60 0.04 0.17 0.05 11 1 -0.01 0.02 -0.27 0.07 -0.05 -0.60 -0.04 0.17 0.05 12 1 0.10 -0.10 -0.54 0.02 -0.02 -0.16 0.11 -0.09 0.19 13 1 -0.10 -0.10 -0.54 0.02 0.02 0.16 -0.11 -0.09 0.19 14 1 -0.11 -0.26 0.01 0.22 0.01 -0.02 0.09 0.23 -0.06 10 11 12 A A A Frequencies -- 949.4138 952.7646 977.7264 Red. masses -- 1.3628 1.6761 2.3243 Frc consts -- 0.7238 0.8965 1.3091 IR Inten -- 0.9227 1.0375 6.0275 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.09 -0.03 -0.03 0.00 0.07 0.08 0.06 2 6 0.00 0.00 0.01 0.07 -0.06 0.06 -0.13 0.13 0.01 3 6 0.00 0.00 0.01 0.07 0.06 -0.06 -0.13 -0.13 -0.01 4 6 0.01 -0.02 -0.09 -0.03 0.03 0.00 0.07 -0.08 -0.06 5 6 -0.02 0.01 0.08 -0.03 0.02 0.12 0.03 0.01 0.10 6 6 0.02 0.01 0.08 -0.03 -0.02 -0.12 0.03 -0.01 -0.10 7 1 0.03 -0.09 -0.03 0.19 0.09 0.19 -0.12 -0.24 -0.17 8 1 0.04 0.17 0.00 -0.21 0.00 -0.03 0.00 0.00 0.04 9 1 -0.03 -0.09 -0.04 0.19 -0.09 -0.19 -0.12 0.24 0.17 10 1 0.03 0.04 0.50 -0.12 -0.04 -0.04 0.26 0.05 -0.30 11 1 -0.03 0.04 0.50 -0.12 0.04 0.03 0.26 -0.05 0.29 12 1 0.03 -0.06 -0.44 0.02 -0.07 -0.57 0.13 0.05 -0.39 13 1 -0.03 -0.05 -0.43 0.02 0.08 0.57 0.13 -0.05 0.39 14 1 -0.04 0.17 0.00 -0.21 0.00 0.03 0.00 0.00 -0.04 13 14 15 A A A Frequencies -- 1034.1969 1045.1003 1076.0986 Red. masses -- 2.1962 1.7760 2.4804 Frc consts -- 1.3840 1.1429 1.6923 IR Inten -- 1.4703 13.8312 1.8366 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.13 0.06 0.11 -0.01 0.00 -0.11 0.02 2 6 0.04 -0.06 -0.16 -0.13 -0.03 0.01 0.06 0.04 -0.01 3 6 0.04 0.06 0.16 0.13 -0.03 0.01 0.06 -0.04 0.01 4 6 -0.02 0.03 -0.13 -0.06 0.11 -0.01 0.00 0.11 -0.02 5 6 -0.01 -0.01 0.05 -0.05 -0.02 -0.01 -0.12 0.18 -0.04 6 6 -0.01 0.01 -0.05 0.05 -0.02 -0.01 -0.12 -0.18 0.04 7 1 -0.22 0.14 -0.16 0.34 -0.37 0.05 0.10 -0.08 0.01 8 1 0.40 -0.09 -0.01 -0.10 -0.08 0.01 0.15 0.05 0.02 9 1 -0.22 -0.14 0.16 -0.34 -0.37 0.05 0.09 0.08 -0.01 10 1 -0.21 -0.08 -0.34 0.10 0.08 -0.03 0.56 -0.10 -0.08 11 1 -0.21 0.08 0.34 -0.11 0.08 -0.03 0.56 0.10 0.08 12 1 -0.05 -0.11 -0.08 -0.22 -0.35 0.02 -0.08 0.23 -0.01 13 1 -0.05 0.11 0.08 0.22 -0.35 0.02 -0.08 -0.23 0.01 14 1 0.40 0.09 0.01 0.10 -0.08 0.01 0.15 -0.05 -0.02 16 17 18 A A A Frequencies -- 1132.1223 1146.9592 1174.0715 Red. masses -- 1.1555 1.1384 1.2086 Frc consts -- 0.8726 0.8824 0.9816 IR Inten -- 5.3013 2.0273 0.1170 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.06 -0.01 0.00 0.02 0.04 0.01 0.00 2 6 0.02 0.00 -0.05 0.00 0.04 0.06 -0.04 -0.07 0.00 3 6 -0.02 0.00 -0.05 0.00 -0.04 -0.06 -0.04 0.07 0.00 4 6 0.00 -0.02 0.06 -0.01 0.00 -0.02 0.04 -0.01 0.00 5 6 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.03 -0.01 6 6 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 -0.03 0.01 7 1 0.21 -0.29 0.02 -0.24 0.44 0.04 -0.14 0.22 -0.01 8 1 0.34 0.48 -0.01 0.11 0.45 0.03 -0.05 0.03 -0.01 9 1 -0.21 -0.29 0.02 -0.24 -0.44 -0.04 -0.14 -0.22 0.01 10 1 -0.04 -0.03 -0.11 0.09 0.00 -0.01 -0.09 -0.01 0.00 11 1 0.04 -0.03 -0.11 0.09 0.00 0.01 -0.09 0.01 0.00 12 1 0.05 0.08 -0.02 -0.05 -0.13 0.01 0.28 0.58 -0.03 13 1 -0.05 0.08 -0.02 -0.05 0.13 -0.01 0.28 -0.57 0.03 14 1 -0.34 0.48 -0.01 0.11 -0.45 -0.03 -0.05 -0.03 0.01 19 20 21 A A A Frequencies -- 1202.6255 1210.6387 1262.4340 Red. masses -- 1.0215 1.0490 1.1154 Frc consts -- 0.8704 0.9059 1.0474 IR Inten -- 1.1068 3.4065 16.8712 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 0.02 -0.01 0.00 0.01 0.00 2 6 0.00 0.01 -0.01 0.00 -0.03 -0.02 0.06 -0.03 -0.02 3 6 0.00 0.01 -0.01 0.00 0.03 0.02 -0.06 -0.03 -0.02 4 6 0.01 0.01 0.00 0.00 -0.02 0.01 0.00 0.01 0.00 5 6 0.01 -0.01 0.00 0.02 0.01 0.00 0.00 0.00 0.00 6 6 -0.01 -0.01 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 7 1 -0.05 0.14 0.04 -0.21 0.30 -0.02 0.20 0.10 0.43 8 1 0.03 0.10 -0.01 -0.28 -0.39 -0.05 -0.43 0.21 -0.16 9 1 0.05 0.14 0.04 -0.21 -0.30 0.02 -0.20 0.10 0.44 10 1 -0.57 -0.01 0.05 0.32 0.03 -0.02 0.04 0.01 0.00 11 1 0.57 -0.01 0.05 0.32 -0.02 0.02 -0.04 0.01 0.00 12 1 -0.16 -0.33 0.03 -0.06 -0.14 0.01 0.01 0.02 0.00 13 1 0.16 -0.33 0.03 -0.06 0.14 -0.01 -0.01 0.02 0.00 14 1 -0.03 0.10 -0.01 -0.28 0.39 0.05 0.43 0.21 -0.16 22 23 24 A A A Frequencies -- 1266.2895 1301.6897 1311.5670 Red. masses -- 1.1003 2.5176 1.2957 Frc consts -- 1.0395 2.5133 1.3132 IR Inten -- 35.8427 11.1551 0.8757 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 -0.07 0.00 -0.08 -0.02 0.01 2 6 -0.05 0.03 0.02 0.10 0.23 0.00 -0.01 -0.04 -0.01 3 6 -0.05 -0.03 -0.02 0.10 -0.23 0.00 0.01 -0.04 -0.01 4 6 0.00 0.00 0.00 -0.04 0.07 0.00 0.08 -0.02 0.01 5 6 0.01 -0.01 0.00 0.00 -0.01 0.00 0.03 0.06 -0.01 6 6 0.01 0.01 0.00 0.00 0.01 0.00 -0.03 0.06 -0.01 7 1 0.16 0.19 0.44 -0.19 0.17 -0.08 -0.14 0.21 0.01 8 1 0.36 -0.30 0.14 -0.21 -0.27 -0.03 0.11 0.18 0.01 9 1 0.16 -0.19 -0.44 -0.19 -0.17 0.08 0.14 0.21 0.01 10 1 0.00 0.00 0.00 -0.41 -0.06 0.06 0.40 0.00 -0.05 11 1 0.00 0.00 0.00 -0.41 0.06 -0.06 -0.40 0.00 -0.05 12 1 0.02 0.03 0.00 0.12 0.24 -0.03 -0.20 -0.41 0.03 13 1 0.02 -0.03 0.00 0.12 -0.24 0.03 0.21 -0.41 0.03 14 1 0.36 0.30 -0.14 -0.21 0.27 0.03 -0.11 0.18 0.01 25 26 27 A A A Frequencies -- 1353.4506 1376.3964 1755.0685 Red. masses -- 1.9357 2.4286 9.2180 Frc consts -- 2.0892 2.7108 16.7293 IR Inten -- 16.8014 1.5712 4.8028 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.06 0.01 0.14 0.04 -0.02 0.39 -0.18 -0.02 2 6 0.14 0.11 0.00 -0.04 0.00 0.01 -0.04 0.00 0.01 3 6 -0.14 0.11 0.00 -0.04 0.00 -0.01 -0.04 0.00 -0.01 4 6 0.08 -0.06 0.01 0.14 -0.04 0.02 0.38 0.18 0.02 5 6 0.02 0.04 0.00 -0.02 0.20 -0.02 -0.31 -0.30 0.00 6 6 -0.02 0.04 0.00 -0.02 -0.20 0.02 -0.31 0.30 0.00 7 1 0.20 -0.45 -0.09 -0.08 0.10 0.00 -0.10 0.14 -0.06 8 1 -0.14 -0.31 -0.01 -0.06 -0.07 -0.01 -0.06 -0.05 -0.04 9 1 -0.20 -0.45 -0.09 -0.08 -0.10 0.00 -0.10 -0.14 0.06 10 1 0.04 -0.03 0.01 -0.52 -0.01 0.06 0.00 -0.18 0.03 11 1 -0.04 -0.03 0.01 -0.52 0.01 -0.06 0.00 0.18 -0.03 12 1 -0.13 -0.26 0.02 -0.23 -0.29 0.02 -0.22 -0.04 -0.02 13 1 0.13 -0.26 0.02 -0.23 0.29 -0.02 -0.23 0.04 0.02 14 1 0.14 -0.31 -0.01 -0.06 0.07 0.01 -0.06 0.05 0.04 28 29 30 A A A Frequencies -- 1776.6221 2657.5203 2675.9829 Red. masses -- 9.0377 1.0776 1.0881 Frc consts -- 16.8074 4.4838 4.5907 IR Inten -- 3.3378 1.7767 78.9087 Atom AN X Y Z X Y Z X Y Z 1 6 -0.39 0.17 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.05 0.00 0.00 -0.02 0.01 -0.05 0.02 -0.01 0.06 3 6 -0.05 0.00 0.00 -0.02 -0.01 0.05 -0.02 -0.01 0.06 4 6 0.39 0.18 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.36 -0.22 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.36 -0.22 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.08 0.09 -0.07 0.32 0.21 -0.20 0.35 0.23 -0.22 8 1 0.05 0.05 0.03 -0.15 0.06 0.53 0.15 -0.07 -0.49 9 1 0.08 0.09 -0.07 0.32 -0.21 0.20 -0.36 0.23 -0.22 10 1 0.05 0.19 -0.04 0.00 0.02 0.00 0.00 -0.03 0.00 11 1 -0.05 0.19 -0.04 0.00 -0.02 0.00 0.00 -0.03 0.00 12 1 -0.06 0.25 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.06 0.25 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.05 0.05 0.03 -0.16 -0.07 -0.53 -0.15 -0.07 -0.49 31 32 33 A A A Frequencies -- 2737.1400 2738.1463 2748.3160 Red. masses -- 1.0521 1.0458 1.0692 Frc consts -- 4.6439 4.6197 4.7582 IR Inten -- 16.5340 54.9819 80.3547 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.01 0.01 0.00 0.01 -0.04 0.00 2 6 0.03 -0.03 -0.01 0.04 -0.02 -0.01 0.00 0.00 0.00 3 6 -0.03 -0.03 -0.01 0.04 0.02 0.01 0.00 0.00 0.00 4 6 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 -0.04 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.00 7 1 0.38 0.24 -0.28 -0.39 -0.25 0.28 0.04 0.03 -0.03 8 1 -0.11 0.04 0.45 -0.10 0.04 0.43 0.00 0.00 0.02 9 1 -0.36 0.23 -0.26 -0.40 0.26 -0.29 -0.04 0.03 -0.03 10 1 0.00 -0.06 0.00 0.00 -0.08 0.01 -0.02 0.57 -0.06 11 1 0.00 -0.06 0.01 0.00 0.08 -0.01 0.02 0.56 -0.06 12 1 0.00 0.00 0.00 -0.03 0.01 0.00 0.36 -0.18 0.05 13 1 0.00 0.00 0.00 -0.03 -0.01 0.00 -0.37 -0.18 0.06 14 1 0.11 0.04 0.47 -0.09 -0.04 -0.41 0.00 0.00 0.02 34 35 36 A A A Frequencies -- 2751.8786 2759.9079 2769.1175 Red. masses -- 1.0688 1.0740 1.0813 Frc consts -- 4.7689 4.8201 4.8853 IR Inten -- 69.9935 92.7599 68.2191 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.00 0.00 0.03 0.00 0.00 -0.03 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.05 0.00 0.00 0.03 0.00 0.00 0.03 0.00 5 6 0.03 -0.01 0.00 -0.04 0.02 -0.01 -0.05 0.02 -0.01 6 6 0.02 0.00 0.00 0.04 0.02 -0.01 -0.05 -0.02 0.01 7 1 -0.04 -0.02 0.03 -0.02 -0.02 0.02 -0.05 -0.03 0.03 8 1 0.00 0.00 0.02 0.00 0.00 -0.01 -0.01 0.00 0.04 9 1 -0.04 0.02 -0.03 0.03 -0.02 0.02 -0.04 0.03 -0.03 10 1 -0.03 0.60 -0.06 0.02 -0.41 0.04 -0.01 0.34 -0.04 11 1 -0.02 -0.61 0.06 -0.02 -0.40 0.04 -0.01 -0.34 0.04 12 1 -0.32 0.16 -0.05 0.51 -0.25 0.08 0.55 -0.27 0.08 13 1 -0.31 -0.15 0.05 -0.51 -0.25 0.08 0.54 0.26 -0.08 14 1 0.00 0.00 -0.02 0.00 0.00 -0.01 -0.01 0.00 -0.04 ------------------- - 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 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 355.00839 360.32107 681.95150 X 1.00000 0.00094 0.00000 Y -0.00094 1.00000 -0.00134 Z 0.00000 0.00134 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24398 0.24038 0.12701 Rotational constants (GHZ): 5.08366 5.00870 2.64644 Zero-point vibrational energy 300520.9 (Joules/Mol) 71.82622 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 173.16 386.05 630.05 710.64 792.12 (Kelvin) 1023.82 1143.84 1186.59 1291.39 1365.99 1370.81 1406.73 1487.98 1503.66 1548.26 1628.87 1650.22 1689.22 1730.31 1741.84 1816.36 1821.91 1872.84 1887.05 1947.31 1980.33 2525.15 2556.16 3823.57 3850.14 3938.13 3939.58 3954.21 3959.33 3970.89 3984.14 Zero-point correction= 0.114462 (Hartree/Particle) Thermal correction to Energy= 0.119841 Thermal correction to Enthalpy= 0.120785 Thermal correction to Gibbs Free Energy= 0.085831 Sum of electronic and zero-point Energies= 0.145509 Sum of electronic and thermal Energies= 0.150887 Sum of electronic and thermal Enthalpies= 0.151831 Sum of electronic and thermal Free Energies= 0.116877 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 75.201 20.281 73.567 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.970 Vibrational 73.424 14.320 8.542 Vibration 1 0.609 1.932 3.095 Vibration 2 0.673 1.731 1.607 Vibration 3 0.798 1.388 0.833 Vibration 4 0.850 1.264 0.673 Vibration 5 0.906 1.138 0.543 Q Log10(Q) Ln(Q) Total Bot 0.331625D-39 -39.479353 -90.904570 Total V=0 0.147765D+14 13.169571 30.324058 Vib (Bot) 0.111394D-51 -51.953140 -119.626526 Vib (Bot) 1 0.169789D+01 0.229911 0.529389 Vib (Bot) 2 0.720882D+00 -0.142136 -0.327280 Vib (Bot) 3 0.395423D+00 -0.402938 -0.927798 Vib (Bot) 4 0.334541D+00 -0.475551 -1.094997 Vib (Bot) 5 0.284897D+00 -0.545312 -1.255628 Vib (V=0) 0.496346D+01 0.695784 1.602102 Vib (V=0) 1 0.226998D+01 0.356023 0.819773 Vib (V=0) 2 0.137731D+01 0.139031 0.320131 Vib (V=0) 3 0.113746D+01 0.055937 0.128801 Vib (V=0) 4 0.110160D+01 0.042022 0.096760 Vib (V=0) 5 0.107547D+01 0.031599 0.072758 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105727D+06 5.024187 11.568619 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000067246 -0.000004972 0.000074676 2 6 -0.000011381 0.000025488 -0.000060913 3 6 0.000027879 -0.000019039 0.000003551 4 6 -0.000036522 0.000070548 -0.000007084 5 6 0.000019605 -0.000004271 -0.000038198 6 6 0.000013019 -0.000046156 0.000010692 7 1 0.000027391 0.000009198 0.000006741 8 1 -0.000012960 -0.000017849 0.000009557 9 1 0.000002500 -0.000005814 -0.000002259 10 1 0.000018232 0.000023560 -0.000007777 11 1 0.000002819 -0.000010759 -0.000005523 12 1 -0.000009710 -0.000025733 0.000030331 13 1 0.000029273 0.000016628 -0.000027280 14 1 -0.000002899 -0.000010828 0.000013487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074676 RMS 0.000027975 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000059236 RMS 0.000014794 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 --- 0.00097 0.00605 0.00997 0.01631 0.01946 Eigenvalues --- 0.02605 0.02717 0.03327 0.03354 0.03563 Eigenvalues --- 0.03941 0.07337 0.07926 0.07927 0.09532 Eigenvalues --- 0.10345 0.10564 0.10713 0.10907 0.14474 Eigenvalues --- 0.14634 0.15895 0.24754 0.25235 0.25331 Eigenvalues --- 0.25400 0.26478 0.27524 0.27748 0.28133 Eigenvalues --- 0.34113 0.37323 0.39320 0.42065 0.67497 Eigenvalues --- 0.72966 Angle between quadratic step and forces= 63.34 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00042495 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83801 0.00000 0.00000 0.00000 0.00000 2.83801 R2 2.53665 -0.00006 0.00000 -0.00011 -0.00011 2.53654 R3 2.05397 -0.00002 0.00000 -0.00009 -0.00009 2.05388 R4 2.91128 0.00002 0.00000 0.00005 0.00005 2.91133 R5 2.10141 0.00001 0.00000 0.00007 0.00007 2.10148 R6 2.09246 0.00001 0.00000 0.00003 0.00003 2.09249 R7 2.83787 0.00004 0.00000 0.00014 0.00014 2.83801 R8 2.09241 0.00003 0.00000 0.00008 0.00008 2.09249 R9 2.10155 -0.00002 0.00000 -0.00007 -0.00007 2.10148 R10 2.53658 0.00000 0.00000 -0.00004 -0.00004 2.53654 R11 2.05394 -0.00001 0.00000 -0.00006 -0.00006 2.05388 R12 2.76790 -0.00001 0.00000 0.00000 0.00000 2.76790 R13 2.05447 0.00000 0.00000 0.00000 0.00000 2.05447 R14 2.05455 -0.00002 0.00000 -0.00007 -0.00007 2.05447 A1 2.12769 0.00000 0.00000 -0.00001 -0.00001 2.12768 A2 2.01889 0.00000 0.00000 -0.00007 -0.00007 2.01882 A3 2.13614 0.00001 0.00000 0.00011 0.00011 2.13625 A4 1.97841 0.00001 0.00000 0.00020 0.00020 1.97862 A5 1.88469 -0.00002 0.00000 -0.00014 -0.00014 1.88455 A6 1.92584 0.00000 0.00000 -0.00008 -0.00008 1.92577 A7 1.91214 0.00001 0.00000 0.00010 0.00010 1.91224 A8 1.90968 0.00000 0.00000 -0.00004 -0.00004 1.90965 A9 1.84839 0.00000 0.00000 -0.00007 -0.00007 1.84832 A10 1.97855 -0.00002 0.00000 0.00007 0.00007 1.97862 A11 1.90952 0.00002 0.00000 0.00012 0.00012 1.90965 A12 1.91235 -0.00001 0.00000 -0.00011 -0.00011 1.91224 A13 1.92585 0.00000 0.00000 -0.00008 -0.00008 1.92577 A14 1.88448 0.00001 0.00000 0.00007 0.00007 1.88455 A15 1.84841 -0.00001 0.00000 -0.00008 -0.00008 1.84832 A16 2.12773 -0.00002 0.00000 -0.00006 -0.00006 2.12768 A17 2.01889 0.00000 0.00000 -0.00007 -0.00007 2.01882 A18 2.13610 0.00002 0.00000 0.00014 0.00014 2.13625 A19 2.10490 0.00002 0.00000 0.00010 0.00010 2.10500 A20 2.13622 0.00001 0.00000 0.00010 0.00010 2.13631 A21 2.04207 -0.00002 0.00000 -0.00020 -0.00020 2.04187 A22 2.10499 0.00001 0.00000 0.00001 0.00001 2.10500 A23 2.13623 0.00000 0.00000 0.00009 0.00009 2.13631 A24 2.04197 -0.00001 0.00000 -0.00010 -0.00010 2.04187 D1 -0.40951 0.00001 0.00000 0.00081 0.00081 -0.40870 D2 1.71227 0.00002 0.00000 0.00097 0.00097 1.71324 D3 -2.55823 0.00000 0.00000 0.00076 0.00076 -2.55746 D4 2.76422 -0.00001 0.00000 -0.00012 -0.00012 2.76410 D5 -1.39718 0.00000 0.00000 0.00005 0.00005 -1.39714 D6 0.61550 -0.00001 0.00000 -0.00016 -0.00016 0.61534 D7 0.02816 -0.00001 0.00000 -0.00084 -0.00084 0.02732 D8 -3.11545 -0.00002 0.00000 -0.00141 -0.00141 -3.11686 D9 3.13545 0.00001 0.00000 0.00014 0.00014 3.13560 D10 -0.00815 0.00000 0.00000 -0.00043 -0.00043 -0.00858 D11 0.57053 -0.00001 0.00000 -0.00070 -0.00070 0.56983 D12 2.72810 0.00000 0.00000 -0.00066 -0.00066 2.72744 D13 -1.53578 -0.00001 0.00000 -0.00075 -0.00075 -1.53653 D14 -1.53581 0.00000 0.00000 -0.00073 -0.00073 -1.53653 D15 0.62177 0.00001 0.00000 -0.00069 -0.00069 0.62108 D16 2.64107 0.00000 0.00000 -0.00078 -0.00078 2.64029 D17 2.72812 -0.00001 0.00000 -0.00068 -0.00068 2.72744 D18 -1.39749 0.00000 0.00000 -0.00064 -0.00064 -1.39813 D19 0.62181 0.00000 0.00000 -0.00074 -0.00074 0.62108 D20 -0.40948 0.00002 0.00000 0.00078 0.00078 -0.40870 D21 2.76377 0.00001 0.00000 0.00034 0.00034 2.76410 D22 -2.55809 0.00000 0.00000 0.00062 0.00062 -2.55746 D23 0.61516 -0.00001 0.00000 0.00019 0.00019 0.61534 D24 1.71252 0.00000 0.00000 0.00073 0.00073 1.71324 D25 -1.39743 -0.00001 0.00000 0.00029 0.00029 -1.39714 D26 0.02809 0.00000 0.00000 -0.00077 -0.00077 0.02732 D27 -3.11548 -0.00002 0.00000 -0.00138 -0.00138 -3.11686 D28 3.13590 0.00000 0.00000 -0.00030 -0.00030 3.13560 D29 -0.00767 -0.00001 0.00000 -0.00091 -0.00091 -0.00858 D30 0.18516 0.00000 0.00000 0.00080 0.00080 0.18596 D31 -2.95452 0.00002 0.00000 0.00134 0.00134 -2.95318 D32 -2.95456 0.00002 0.00000 0.00138 0.00138 -2.95318 D33 0.18894 0.00003 0.00000 0.00192 0.00192 0.19086 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001618 0.001800 YES RMS Displacement 0.000425 0.001200 YES Predicted change in Energy=-1.344832D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5018 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3423 -DE/DX = -0.0001 ! ! R3 R(1,10) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5406 -DE/DX = 0.0 ! ! R5 R(2,8) 1.112 -DE/DX = 0.0 ! ! R6 R(2,9) 1.1073 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5017 -DE/DX = 0.0 ! ! R8 R(3,7) 1.1073 -DE/DX = 0.0 ! ! R9 R(3,14) 1.1121 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3423 -DE/DX = 0.0 ! ! R11 R(4,11) 1.0869 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4647 -DE/DX = 0.0 ! ! R13 R(5,12) 1.0872 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0872 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.9076 -DE/DX = 0.0 ! ! A2 A(2,1,10) 115.6739 -DE/DX = 0.0 ! ! A3 A(6,1,10) 122.3917 -DE/DX = 0.0 ! ! A4 A(1,2,3) 113.3547 -DE/DX = 0.0 ! ! A5 A(1,2,8) 107.9846 -DE/DX = 0.0 ! ! A6 A(1,2,9) 110.3427 -DE/DX = 0.0 ! ! A7 A(3,2,8) 109.5573 -DE/DX = 0.0 ! ! A8 A(3,2,9) 109.4168 -DE/DX = 0.0 ! ! A9 A(8,2,9) 105.9052 -DE/DX = 0.0 ! ! A10 A(2,3,4) 113.3624 -DE/DX = 0.0 ! ! A11 A(2,3,7) 109.4077 -DE/DX = 0.0 ! ! A12 A(2,3,14) 109.5697 -DE/DX = 0.0 ! ! A13 A(4,3,7) 110.3428 -DE/DX = 0.0 ! ! A14 A(4,3,14) 107.9725 -DE/DX = 0.0 ! ! A15 A(7,3,14) 105.9059 -DE/DX = 0.0 ! ! A16 A(3,4,5) 121.9101 -DE/DX = 0.0 ! ! A17 A(3,4,11) 115.6741 -DE/DX = 0.0 ! ! A18 A(5,4,11) 122.3898 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.6018 -DE/DX = 0.0 ! ! A20 A(4,5,12) 122.3962 -DE/DX = 0.0 ! ! A21 A(6,5,12) 117.0019 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.6069 -DE/DX = 0.0 ! ! A23 A(1,6,13) 122.3968 -DE/DX = 0.0 ! ! A24 A(5,6,13) 116.9963 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -23.463 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 98.1061 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) -146.5756 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 158.3781 -DE/DX = 0.0 ! ! D5 D(10,1,2,8) -80.0528 -DE/DX = 0.0 ! ! D6 D(10,1,2,9) 35.2655 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 1.6135 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) -178.5021 -DE/DX = 0.0 ! ! D9 D(10,1,6,5) 179.6483 -DE/DX = 0.0 ! ! D10 D(10,1,6,13) -0.4672 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 32.6888 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) 156.3086 -DE/DX = 0.0 ! ! D13 D(1,2,3,14) -87.9937 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -87.9952 -DE/DX = 0.0 ! ! D15 D(8,2,3,7) 35.6246 -DE/DX = 0.0 ! ! D16 D(8,2,3,14) 151.3223 -DE/DX = 0.0 ! ! D17 D(9,2,3,4) 156.3098 -DE/DX = 0.0 ! ! D18 D(9,2,3,7) -80.0704 -DE/DX = 0.0 ! ! D19 D(9,2,3,14) 35.6273 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -23.4613 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) 158.3521 -DE/DX = 0.0 ! ! D22 D(7,3,4,5) -146.5676 -DE/DX = 0.0 ! ! D23 D(7,3,4,11) 35.2458 -DE/DX = 0.0 ! ! D24 D(14,3,4,5) 98.12 -DE/DX = 0.0 ! ! D25 D(14,3,4,11) -80.0666 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) 1.6094 -DE/DX = 0.0 ! ! D27 D(3,4,5,12) -178.5038 -DE/DX = 0.0 ! ! D28 D(11,4,5,6) 179.6738 -DE/DX = 0.0 ! ! D29 D(11,4,5,12) -0.4393 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) 10.6089 -DE/DX = 0.0 ! ! D31 D(4,5,6,13) -169.2816 -DE/DX = 0.0 ! ! D32 D(12,5,6,1) -169.2839 -DE/DX = 0.0 ! ! D33 D(12,5,6,13) 10.8256 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-277|Freq|RPM6|ZDO|C6H8|CYY113|30-Oct-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-4.391294515,-1.3048518447,3.9433990876|C,-2.923 7940728,-1.3207891471,4.2621824363|C,-2.2884546386,0.082504267,4.28474 74935|C,-3.2281267716,1.1540981939,4.7579484495|C,-4.5608417342,1.0141 871792,4.6800405407|C,-5.151704026,-0.2192308489,4.1556994255|H,-1.377 5930145,0.063916892,4.9140305534|H,-2.7933298636,-1.8044867417,5.25495 81299|H,-2.3798330676,-1.9595623513,3.5395837047|H,-4.8001912471,-2.23 63716314,3.5607021361|H,-2.7587873214,2.0581388039,5.1371318524|H,-5.2 480035009,1.7942822155,4.998186754|H,-6.219243281,-0.2065258193,3.9501 635843|H,-1.9466238056,0.3531343728,3.2616833522||Version=EM64W-G09Rev 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File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 30 10:42:29 2017.