Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1800. 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 25-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\cope rearrangement\c Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------- cope_KK_opt_3-21G_app_lowest ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.92962 -0.34698 0.08801 H -2.15688 -1.23503 0.65346 H -3.77984 0.54676 0.47979 H -2.62999 1.51783 -0.55224 C -0.55814 -0.30857 -0.53964 C 0.55814 -0.30857 0.53964 H -0.4516 0.57537 -1.15729 H -0.42553 -1.17686 -1.17969 H 0.4516 0.57537 1.15729 H 0.42553 -1.17686 1.17969 C 1.92962 -0.34698 -0.08801 C 2.82104 0.61754 -0.0025 H 2.15688 -1.23503 -0.65346 H 3.77984 0.54676 -0.47979 H 2.62999 1.51783 0.55224 C -2.82104 0.61754 0.0025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.077 estimate D2E/DX2 ! ! R2 R(1,5) 1.5088 estimate D2E/DX2 ! ! R3 R(1,16) 1.3161 estimate D2E/DX2 ! ! R4 R(3,16) 1.0734 estimate D2E/DX2 ! ! R5 R(4,16) 1.0746 estimate D2E/DX2 ! ! R6 R(5,6) 1.5527 estimate D2E/DX2 ! ! R7 R(5,7) 1.0836 estimate D2E/DX2 ! ! R8 R(5,8) 1.0868 estimate D2E/DX2 ! ! R9 R(6,9) 1.0836 estimate D2E/DX2 ! ! R10 R(6,10) 1.0868 estimate D2E/DX2 ! ! R11 R(6,11) 1.5088 estimate D2E/DX2 ! ! R12 R(11,12) 1.3161 estimate D2E/DX2 ! ! R13 R(11,13) 1.077 estimate D2E/DX2 ! ! R14 R(12,14) 1.0734 estimate D2E/DX2 ! ! R15 R(12,15) 1.0746 estimate D2E/DX2 ! ! A1 A(2,1,5) 115.5438 estimate D2E/DX2 ! ! A2 A(2,1,16) 119.6988 estimate D2E/DX2 ! ! A3 A(5,1,16) 124.749 estimate D2E/DX2 ! ! A4 A(1,5,6) 111.367 estimate D2E/DX2 ! ! A5 A(1,5,7) 110.3199 estimate D2E/DX2 ! ! A6 A(1,5,8) 109.6073 estimate D2E/DX2 ! ! A7 A(6,5,7) 108.9967 estimate D2E/DX2 ! ! A8 A(6,5,8) 108.7614 estimate D2E/DX2 ! ! A9 A(7,5,8) 107.7007 estimate D2E/DX2 ! ! A10 A(5,6,9) 108.9967 estimate D2E/DX2 ! ! A11 A(5,6,10) 108.7614 estimate D2E/DX2 ! ! A12 A(5,6,11) 111.367 estimate D2E/DX2 ! ! A13 A(9,6,10) 107.7007 estimate D2E/DX2 ! ! A14 A(9,6,11) 110.3199 estimate D2E/DX2 ! ! A15 A(10,6,11) 109.6073 estimate D2E/DX2 ! ! A16 A(6,11,12) 124.749 estimate D2E/DX2 ! ! A17 A(6,11,13) 115.5438 estimate D2E/DX2 ! ! A18 A(12,11,13) 119.6988 estimate D2E/DX2 ! ! A19 A(11,12,14) 121.8563 estimate D2E/DX2 ! ! A20 A(11,12,15) 121.809 estimate D2E/DX2 ! ! A21 A(14,12,15) 116.3343 estimate D2E/DX2 ! ! A22 A(1,16,3) 121.8563 estimate D2E/DX2 ! ! A23 A(1,16,4) 121.809 estimate D2E/DX2 ! ! A24 A(3,16,4) 116.3343 estimate D2E/DX2 ! ! D1 D(2,1,5,6) -63.8484 estimate D2E/DX2 ! ! D2 D(2,1,5,7) 174.9795 estimate D2E/DX2 ! ! D3 D(2,1,5,8) 56.549 estimate D2E/DX2 ! ! D4 D(16,1,5,6) 115.0858 estimate D2E/DX2 ! ! D5 D(16,1,5,7) -6.0863 estimate D2E/DX2 ! ! D6 D(16,1,5,8) -124.5169 estimate D2E/DX2 ! ! D7 D(2,1,16,3) -0.2396 estimate D2E/DX2 ! ! D8 D(2,1,16,4) 179.9876 estimate D2E/DX2 ! ! D9 D(5,1,16,3) -179.1324 estimate D2E/DX2 ! ! D10 D(5,1,16,4) 1.0947 estimate D2E/DX2 ! ! D11 D(1,5,6,9) -61.1909 estimate D2E/DX2 ! ! D12 D(1,5,6,10) 55.9732 estimate D2E/DX2 ! ! D13 D(1,5,6,11) 176.8673 estimate D2E/DX2 ! ! D14 D(7,5,6,9) 60.7509 estimate D2E/DX2 ! ! D15 D(7,5,6,10) 177.915 estimate D2E/DX2 ! ! D16 D(7,5,6,11) -61.1909 estimate D2E/DX2 ! ! D17 D(8,5,6,9) 177.915 estimate D2E/DX2 ! ! D18 D(8,5,6,10) -64.9209 estimate D2E/DX2 ! ! D19 D(8,5,6,11) 55.9732 estimate D2E/DX2 ! ! D20 D(5,6,11,12) 115.0858 estimate D2E/DX2 ! ! D21 D(5,6,11,13) -63.8484 estimate D2E/DX2 ! ! D22 D(9,6,11,12) -6.0863 estimate D2E/DX2 ! ! D23 D(9,6,11,13) 174.9795 estimate D2E/DX2 ! ! D24 D(10,6,11,12) -124.5169 estimate D2E/DX2 ! ! D25 D(10,6,11,13) 56.549 estimate D2E/DX2 ! ! D26 D(6,11,12,14) -179.1324 estimate D2E/DX2 ! ! D27 D(6,11,12,15) 1.0947 estimate D2E/DX2 ! ! D28 D(13,11,12,14) -0.2396 estimate D2E/DX2 ! ! D29 D(13,11,12,15) 179.9876 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.929622 -0.346978 0.088011 2 1 0 -2.156885 -1.235026 0.653463 3 1 0 -3.779842 0.546762 0.479793 4 1 0 -2.629985 1.517829 -0.552240 5 6 0 -0.558143 -0.308571 -0.539644 6 6 0 0.558143 -0.308571 0.539644 7 1 0 -0.451600 0.575374 -1.157294 8 1 0 -0.425529 -1.176863 -1.179690 9 1 0 0.451600 0.575374 1.157294 10 1 0 0.425529 -1.176863 1.179690 11 6 0 1.929622 -0.346978 -0.088011 12 6 0 2.821040 0.617537 -0.002496 13 1 0 2.156885 -1.235026 -0.653463 14 1 0 3.779842 0.546762 -0.479793 15 1 0 2.629985 1.517829 0.552240 16 6 0 -2.821040 0.617537 0.002496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077039 0.000000 3 H 2.091788 2.416386 0.000000 4 H 2.092352 3.042327 1.824893 0.000000 5 C 1.508768 2.199500 3.485712 2.761960 0.000000 6 C 2.528719 2.871002 4.421910 3.833029 1.552726 7 H 2.141510 3.076424 3.709187 2.449423 1.083606 8 H 2.134964 2.522187 4.120216 3.537610 1.086819 9 H 2.768450 3.214901 4.285432 3.647862 2.163455 10 H 2.725291 2.636126 4.598465 4.426863 2.162788 11 C 3.863256 4.247111 5.806819 4.948033 2.528719 12 C 4.848430 5.351823 6.618856 5.552154 3.544726 13 H 4.247111 4.507401 6.301092 5.522914 2.871002 14 H 5.806819 6.301092 7.620343 6.483371 4.421910 15 H 4.948033 5.522914 6.483371 5.374678 3.833029 16 C 1.316141 2.072884 1.073370 1.074597 2.504455 6 7 8 9 10 6 C 0.000000 7 H 2.163455 0.000000 8 H 2.162788 1.752574 0.000000 9 H 1.083606 2.484570 3.049784 0.000000 10 H 1.086819 3.049784 2.508181 1.752574 0.000000 11 C 1.508768 2.768450 2.725291 2.141510 2.134964 12 C 2.504455 3.470664 3.891769 2.638397 3.218060 13 H 2.199500 3.214901 2.636126 3.076424 2.522187 14 H 3.485712 4.285432 4.598465 3.709187 4.120216 15 H 2.761960 3.647862 4.426863 2.449423 3.537610 16 C 3.544726 2.638397 3.218060 3.470664 3.891769 11 12 13 14 15 11 C 0.000000 12 C 1.316141 0.000000 13 H 1.077039 2.072884 0.000000 14 H 2.091788 1.073370 2.416386 0.000000 15 H 2.092352 1.074597 3.042327 1.824893 0.000000 16 C 4.848430 5.642082 5.351823 6.618856 5.552154 16 16 C 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.051240 1.930948 -0.346978 2 1 0 -0.612260 2.168941 -1.235026 3 1 0 -0.407708 3.788295 0.546762 4 1 0 0.602236 2.618989 1.517829 5 6 0 0.550178 0.547763 -0.308571 6 6 0 -0.550178 -0.547763 -0.308571 7 1 0 1.165686 0.429474 0.575374 8 1 0 1.187581 0.402981 -1.176863 9 1 0 -1.165686 -0.429474 0.575374 10 1 0 -1.187581 -0.402981 -1.176863 11 6 0 0.051240 -1.930948 -0.346978 12 6 0 -0.051240 -2.820576 0.617537 13 1 0 0.612260 -2.168941 -1.235026 14 1 0 0.407708 -3.788295 0.546762 15 1 0 -0.602236 -2.618989 1.517829 16 6 0 0.051240 2.820576 0.617537 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4120123 1.4222006 1.3776491 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2974805882 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.52D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692602201 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17262 -11.17239 -11.16819 -11.16798 -11.15762 Alpha occ. eigenvalues -- -11.15762 -1.09900 -1.05385 -0.97648 -0.86593 Alpha occ. eigenvalues -- -0.75994 -0.75535 -0.66086 -0.63386 -0.60297 Alpha occ. eigenvalues -- -0.59556 -0.54871 -0.51605 -0.50740 -0.48288 Alpha occ. eigenvalues -- -0.46336 -0.37324 -0.35177 Alpha virt. eigenvalues -- 0.18365 0.19672 0.27885 0.29809 0.30482 Alpha virt. eigenvalues -- 0.30704 0.33669 0.35885 0.36290 0.36855 Alpha virt. eigenvalues -- 0.38328 0.39350 0.43966 0.51375 0.52704 Alpha virt. eigenvalues -- 0.60490 0.60505 0.86231 0.89314 0.93985 Alpha virt. eigenvalues -- 0.94990 0.97513 0.99921 1.01458 1.01999 Alpha virt. eigenvalues -- 1.08628 1.10564 1.12084 1.12150 1.12691 Alpha virt. eigenvalues -- 1.16561 1.19380 1.28795 1.31665 1.34272 Alpha virt. eigenvalues -- 1.36630 1.38629 1.39104 1.41124 1.41344 Alpha virt. eigenvalues -- 1.45483 1.47144 1.62026 1.64206 1.73407 Alpha virt. eigenvalues -- 1.73434 1.79850 1.99835 2.14854 2.23388 Alpha virt. eigenvalues -- 2.53130 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.269596 0.397897 -0.051333 -0.054727 0.272528 -0.081837 2 H 0.397897 0.460042 -0.002132 0.002313 -0.040283 -0.000070 3 H -0.051333 -0.002132 0.466471 -0.021610 0.002632 -0.000068 4 H -0.054727 0.002313 -0.021610 0.468191 -0.001869 0.000054 5 C 0.272528 -0.040283 0.002632 -0.001869 5.464790 0.233800 6 C -0.081837 -0.000070 -0.000068 0.000054 0.233800 5.464790 7 H -0.047366 0.002133 0.000057 0.002199 0.389218 -0.042642 8 H -0.048143 -0.000489 -0.000062 0.000058 0.385486 -0.050082 9 H 0.000416 0.000190 -0.000009 0.000054 -0.042642 0.389218 10 H 0.000341 0.001576 0.000000 0.000004 -0.050082 0.385486 11 C 0.004569 -0.000063 0.000001 -0.000002 -0.081837 0.272528 12 C -0.000035 0.000000 0.000000 0.000000 0.000816 -0.079812 13 H -0.000063 0.000002 0.000000 0.000000 -0.000070 -0.040283 14 H 0.000001 0.000000 0.000000 0.000000 -0.000068 0.002632 15 H -0.000002 0.000000 0.000000 0.000000 0.000054 -0.001869 16 C 0.545254 -0.040744 0.396083 0.399771 -0.079812 0.000816 7 8 9 10 11 12 1 C -0.047366 -0.048143 0.000416 0.000341 0.004569 -0.000035 2 H 0.002133 -0.000489 0.000190 0.001576 -0.000063 0.000000 3 H 0.000057 -0.000062 -0.000009 0.000000 0.000001 0.000000 4 H 0.002199 0.000058 0.000054 0.000004 -0.000002 0.000000 5 C 0.389218 0.385486 -0.042642 -0.050082 -0.081837 0.000816 6 C -0.042642 -0.050082 0.389218 0.385486 0.272528 -0.079812 7 H 0.487981 -0.022494 -0.001118 0.003072 0.000416 0.000845 8 H -0.022494 0.512178 0.003072 -0.000959 0.000341 0.000193 9 H -0.001118 0.003072 0.487981 -0.022494 -0.047366 0.001733 10 H 0.003072 -0.000959 -0.022494 0.512178 -0.048143 0.000972 11 C 0.000416 0.000341 -0.047366 -0.048143 5.269596 0.545254 12 C 0.000845 0.000193 0.001733 0.000972 0.545254 5.194416 13 H 0.000190 0.001576 0.002133 -0.000489 0.397897 -0.040744 14 H -0.000009 0.000000 0.000057 -0.000062 -0.051333 0.396083 15 H 0.000054 0.000004 0.002199 0.000058 -0.054727 0.399771 16 C 0.001733 0.000972 0.000845 0.000193 -0.000035 0.000000 13 14 15 16 1 C -0.000063 0.000001 -0.000002 0.545254 2 H 0.000002 0.000000 0.000000 -0.040744 3 H 0.000000 0.000000 0.000000 0.396083 4 H 0.000000 0.000000 0.000000 0.399771 5 C -0.000070 -0.000068 0.000054 -0.079812 6 C -0.040283 0.002632 -0.001869 0.000816 7 H 0.000190 -0.000009 0.000054 0.001733 8 H 0.001576 0.000000 0.000004 0.000972 9 H 0.002133 0.000057 0.002199 0.000845 10 H -0.000489 -0.000062 0.000058 0.000193 11 C 0.397897 -0.051333 -0.054727 -0.000035 12 C -0.040744 0.396083 0.399771 0.000000 13 H 0.460042 -0.002132 0.002313 0.000000 14 H -0.002132 0.466471 -0.021610 0.000000 15 H 0.002313 -0.021610 0.468191 0.000000 16 C 0.000000 0.000000 0.000000 5.194416 Mulliken charges: 1 1 C -0.207093 2 H 0.219629 3 H 0.209971 4 H 0.205563 5 C -0.452661 6 C -0.452661 7 H 0.225730 8 H 0.218351 9 H 0.225730 10 H 0.218351 11 C -0.207093 12 C -0.419491 13 H 0.219629 14 H 0.209971 15 H 0.205563 16 C -0.419491 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012536 5 C -0.008580 6 C -0.008580 11 C 0.012536 12 C -0.003956 16 C -0.003956 Electronic spatial extent (au): = 894.8789 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.2027 Tot= 0.2027 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.7771 YY= -39.1232 ZZ= -37.1284 XY= -1.8381 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7675 YY= -0.1136 ZZ= 1.8812 XY= -1.8381 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0850 XYY= 0.0000 XXY= 0.0000 XXZ= -0.5284 XZZ= 0.0000 YZZ= 0.0000 YYZ= 4.6050 XYZ= 5.1230 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -95.3819 YYYY= -982.7549 ZZZZ= -120.6591 XXXY= -10.8177 XXXZ= 0.0000 YYYX= -48.9259 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -200.1856 XXZZ= -33.6326 YYZZ= -185.2436 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.9473 N-N= 2.132974805882D+02 E-N=-9.647756725015D+02 KE= 2.312827658530D+02 Symmetry A KE= 1.169393166933D+02 Symmetry B KE= 1.143434491597D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000018860 0.000107508 0.000067690 2 1 0.000004962 0.000001609 -0.000011325 3 1 -0.000008285 0.000017961 0.000012791 4 1 0.000013555 0.000010203 0.000039142 5 6 0.000085246 -0.000035791 0.000100041 6 6 -0.000085246 -0.000035791 -0.000100041 7 1 0.000003250 -0.000008931 -0.000008703 8 1 0.000029826 -0.000010986 -0.000047182 9 1 -0.000003250 -0.000008931 0.000008703 10 1 -0.000029826 -0.000010986 0.000047182 11 6 0.000018860 0.000107508 -0.000067690 12 6 0.000024070 -0.000081574 0.000068920 13 1 -0.000004962 0.000001609 0.000011325 14 1 0.000008285 0.000017961 -0.000012791 15 1 -0.000013555 0.000010203 -0.000039142 16 6 -0.000024070 -0.000081574 -0.000068920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107508 RMS 0.000046979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000119621 RMS 0.000024426 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00650 0.00650 0.01716 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04204 Eigenvalues --- 0.04204 0.05448 0.05448 0.09097 0.09097 Eigenvalues --- 0.12678 0.12678 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27421 0.31475 0.31475 Eigenvalues --- 0.35183 0.35183 0.35562 0.35562 0.36354 Eigenvalues --- 0.36354 0.36655 0.36655 0.36807 0.36807 Eigenvalues --- 0.62903 0.62903 RFO step: Lambda=-4.33692884D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00065544 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000010 ClnCor: largest displacement from symmetrization is 3.17D-12 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03531 -0.00001 0.00000 -0.00002 -0.00002 2.03529 R2 2.85116 0.00004 0.00000 0.00014 0.00014 2.85130 R3 2.48715 -0.00003 0.00000 -0.00004 -0.00004 2.48711 R4 2.02838 0.00001 0.00000 0.00003 0.00003 2.02841 R5 2.03069 -0.00001 0.00000 -0.00003 -0.00003 2.03067 R6 2.93423 -0.00012 0.00000 -0.00044 -0.00044 2.93379 R7 2.04772 0.00000 0.00000 -0.00001 -0.00001 2.04771 R8 2.05379 0.00004 0.00000 0.00011 0.00011 2.05391 R9 2.04772 0.00000 0.00000 -0.00001 -0.00001 2.04771 R10 2.05379 0.00004 0.00000 0.00011 0.00011 2.05391 R11 2.85116 0.00004 0.00000 0.00014 0.00014 2.85130 R12 2.48715 -0.00003 0.00000 -0.00004 -0.00004 2.48711 R13 2.03531 -0.00001 0.00000 -0.00002 -0.00002 2.03529 R14 2.02838 0.00001 0.00000 0.00003 0.00003 2.02841 R15 2.03069 -0.00001 0.00000 -0.00003 -0.00003 2.03067 A1 2.01662 -0.00003 0.00000 -0.00012 -0.00012 2.01650 A2 2.08914 -0.00001 0.00000 -0.00004 -0.00004 2.08910 A3 2.17728 0.00004 0.00000 0.00018 0.00018 2.17746 A4 1.94372 -0.00001 0.00000 -0.00001 -0.00001 1.94371 A5 1.92545 0.00000 0.00000 -0.00010 -0.00010 1.92534 A6 1.91301 0.00003 0.00000 0.00038 0.00038 1.91339 A7 1.90235 0.00000 0.00000 -0.00010 -0.00010 1.90225 A8 1.89825 0.00000 0.00000 0.00006 0.00006 1.89831 A9 1.87973 -0.00002 0.00000 -0.00023 -0.00023 1.87950 A10 1.90235 0.00000 0.00000 -0.00010 -0.00010 1.90225 A11 1.89825 0.00000 0.00000 0.00006 0.00006 1.89831 A12 1.94372 -0.00001 0.00000 -0.00001 -0.00001 1.94371 A13 1.87973 -0.00002 0.00000 -0.00023 -0.00023 1.87950 A14 1.92545 0.00000 0.00000 -0.00010 -0.00010 1.92534 A15 1.91301 0.00003 0.00000 0.00038 0.00038 1.91339 A16 2.17728 0.00004 0.00000 0.00018 0.00018 2.17746 A17 2.01662 -0.00003 0.00000 -0.00012 -0.00012 2.01650 A18 2.08914 -0.00001 0.00000 -0.00004 -0.00004 2.08910 A19 2.12679 0.00002 0.00000 0.00011 0.00011 2.12691 A20 2.12597 -0.00001 0.00000 -0.00005 -0.00005 2.12592 A21 2.03042 -0.00001 0.00000 -0.00006 -0.00006 2.03036 A22 2.12679 0.00002 0.00000 0.00011 0.00011 2.12691 A23 2.12597 -0.00001 0.00000 -0.00005 -0.00005 2.12592 A24 2.03042 -0.00001 0.00000 -0.00006 -0.00006 2.03036 D1 -1.11436 -0.00001 0.00000 -0.00059 -0.00059 -1.11495 D2 3.05397 -0.00001 0.00000 -0.00038 -0.00038 3.05359 D3 0.98697 0.00000 0.00000 -0.00027 -0.00027 0.98670 D4 2.00863 0.00000 0.00000 0.00024 0.00024 2.00886 D5 -0.10623 0.00001 0.00000 0.00045 0.00045 -0.10578 D6 -2.17323 0.00001 0.00000 0.00056 0.00056 -2.17267 D7 -0.00418 0.00002 0.00000 0.00083 0.00083 -0.00335 D8 3.14138 -0.00003 0.00000 -0.00069 -0.00069 3.14068 D9 -3.12645 0.00001 0.00000 -0.00003 -0.00003 -3.12648 D10 0.01911 -0.00004 0.00000 -0.00155 -0.00155 0.01755 D11 -1.06798 0.00002 0.00000 0.00099 0.00099 -1.06699 D12 0.97692 0.00000 0.00000 0.00069 0.00069 0.97760 D13 3.08692 0.00003 0.00000 0.00119 0.00119 3.08811 D14 1.06030 0.00001 0.00000 0.00078 0.00078 1.06109 D15 3.10520 -0.00001 0.00000 0.00048 0.00048 3.10568 D16 -1.06798 0.00002 0.00000 0.00099 0.00099 -1.06699 D17 3.10520 -0.00001 0.00000 0.00048 0.00048 3.10568 D18 -1.13308 -0.00003 0.00000 0.00018 0.00018 -1.13291 D19 0.97692 0.00000 0.00000 0.00069 0.00069 0.97760 D20 2.00863 0.00000 0.00000 0.00024 0.00024 2.00886 D21 -1.11436 -0.00001 0.00000 -0.00059 -0.00059 -1.11495 D22 -0.10623 0.00001 0.00000 0.00045 0.00045 -0.10578 D23 3.05397 -0.00001 0.00000 -0.00038 -0.00038 3.05359 D24 -2.17323 0.00001 0.00000 0.00056 0.00056 -2.17267 D25 0.98697 0.00000 0.00000 -0.00027 -0.00027 0.98670 D26 -3.12645 0.00001 0.00000 -0.00003 -0.00003 -3.12648 D27 0.01911 -0.00004 0.00000 -0.00155 -0.00155 0.01755 D28 -0.00418 0.00002 0.00000 0.00083 0.00083 -0.00335 D29 3.14138 -0.00003 0.00000 -0.00069 -0.00069 3.14068 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001596 0.001800 YES RMS Displacement 0.000655 0.001200 YES Predicted change in Energy=-2.168520D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.077 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5088 -DE/DX = 0.0 ! ! R3 R(1,16) 1.3161 -DE/DX = 0.0 ! ! R4 R(3,16) 1.0734 -DE/DX = 0.0 ! ! R5 R(4,16) 1.0746 -DE/DX = 0.0 ! ! R6 R(5,6) 1.5527 -DE/DX = -0.0001 ! ! R7 R(5,7) 1.0836 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0868 -DE/DX = 0.0 ! ! R9 R(6,9) 1.0836 -DE/DX = 0.0 ! ! R10 R(6,10) 1.0868 -DE/DX = 0.0 ! ! R11 R(6,11) 1.5088 -DE/DX = 0.0 ! ! R12 R(11,12) 1.3161 -DE/DX = 0.0 ! ! R13 R(11,13) 1.077 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0734 -DE/DX = 0.0 ! ! R15 R(12,15) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,5) 115.5438 -DE/DX = 0.0 ! ! A2 A(2,1,16) 119.6988 -DE/DX = 0.0 ! ! A3 A(5,1,16) 124.749 -DE/DX = 0.0 ! ! A4 A(1,5,6) 111.367 -DE/DX = 0.0 ! ! A5 A(1,5,7) 110.3199 -DE/DX = 0.0 ! ! A6 A(1,5,8) 109.6073 -DE/DX = 0.0 ! ! A7 A(6,5,7) 108.9967 -DE/DX = 0.0 ! ! A8 A(6,5,8) 108.7614 -DE/DX = 0.0 ! ! A9 A(7,5,8) 107.7007 -DE/DX = 0.0 ! ! A10 A(5,6,9) 108.9967 -DE/DX = 0.0 ! ! A11 A(5,6,10) 108.7614 -DE/DX = 0.0 ! ! A12 A(5,6,11) 111.367 -DE/DX = 0.0 ! ! A13 A(9,6,10) 107.7007 -DE/DX = 0.0 ! ! A14 A(9,6,11) 110.3199 -DE/DX = 0.0 ! ! A15 A(10,6,11) 109.6073 -DE/DX = 0.0 ! ! A16 A(6,11,12) 124.749 -DE/DX = 0.0 ! ! A17 A(6,11,13) 115.5438 -DE/DX = 0.0 ! ! A18 A(12,11,13) 119.6988 -DE/DX = 0.0 ! ! A19 A(11,12,14) 121.8563 -DE/DX = 0.0 ! ! A20 A(11,12,15) 121.809 -DE/DX = 0.0 ! ! A21 A(14,12,15) 116.3343 -DE/DX = 0.0 ! ! A22 A(1,16,3) 121.8563 -DE/DX = 0.0 ! ! A23 A(1,16,4) 121.809 -DE/DX = 0.0 ! ! A24 A(3,16,4) 116.3343 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -63.8484 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) 174.9795 -DE/DX = 0.0 ! ! D3 D(2,1,5,8) 56.549 -DE/DX = 0.0 ! ! D4 D(16,1,5,6) 115.0858 -DE/DX = 0.0 ! ! D5 D(16,1,5,7) -6.0863 -DE/DX = 0.0 ! ! D6 D(16,1,5,8) -124.5169 -DE/DX = 0.0 ! ! D7 D(2,1,16,3) -0.2396 -DE/DX = 0.0 ! ! D8 D(2,1,16,4) 179.9876 -DE/DX = 0.0 ! ! D9 D(5,1,16,3) -179.1324 -DE/DX = 0.0 ! ! D10 D(5,1,16,4) 1.0947 -DE/DX = 0.0 ! ! D11 D(1,5,6,9) -61.1909 -DE/DX = 0.0 ! ! D12 D(1,5,6,10) 55.9732 -DE/DX = 0.0 ! ! D13 D(1,5,6,11) 176.8673 -DE/DX = 0.0 ! ! D14 D(7,5,6,9) 60.7509 -DE/DX = 0.0 ! ! D15 D(7,5,6,10) 177.915 -DE/DX = 0.0 ! ! D16 D(7,5,6,11) -61.1909 -DE/DX = 0.0 ! ! D17 D(8,5,6,9) 177.915 -DE/DX = 0.0 ! ! D18 D(8,5,6,10) -64.9209 -DE/DX = 0.0 ! ! D19 D(8,5,6,11) 55.9732 -DE/DX = 0.0 ! ! D20 D(5,6,11,12) 115.0858 -DE/DX = 0.0 ! ! D21 D(5,6,11,13) -63.8484 -DE/DX = 0.0 ! ! D22 D(9,6,11,12) -6.0863 -DE/DX = 0.0 ! ! D23 D(9,6,11,13) 174.9795 -DE/DX = 0.0 ! ! D24 D(10,6,11,12) -124.5169 -DE/DX = 0.0 ! ! D25 D(10,6,11,13) 56.549 -DE/DX = 0.0 ! ! D26 D(6,11,12,14) -179.1324 -DE/DX = 0.0 ! ! D27 D(6,11,12,15) 1.0947 -DE/DX = 0.0 ! ! D28 D(13,11,12,14) -0.2396 -DE/DX = 0.0 ! ! D29 D(13,11,12,15) 179.9876 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.929622 -0.346978 0.088011 2 1 0 -2.156885 -1.235026 0.653463 3 1 0 -3.779842 0.546762 0.479793 4 1 0 -2.629985 1.517829 -0.552240 5 6 0 -0.558143 -0.308571 -0.539644 6 6 0 0.558143 -0.308571 0.539644 7 1 0 -0.451600 0.575374 -1.157294 8 1 0 -0.425529 -1.176863 -1.179690 9 1 0 0.451600 0.575374 1.157294 10 1 0 0.425529 -1.176863 1.179690 11 6 0 1.929622 -0.346978 -0.088011 12 6 0 2.821040 0.617537 -0.002496 13 1 0 2.156885 -1.235026 -0.653463 14 1 0 3.779842 0.546762 -0.479793 15 1 0 2.629985 1.517829 0.552240 16 6 0 -2.821040 0.617537 0.002496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077039 0.000000 3 H 2.091788 2.416386 0.000000 4 H 2.092352 3.042327 1.824893 0.000000 5 C 1.508768 2.199500 3.485712 2.761960 0.000000 6 C 2.528719 2.871002 4.421910 3.833029 1.552726 7 H 2.141510 3.076424 3.709187 2.449423 1.083606 8 H 2.134964 2.522187 4.120216 3.537610 1.086819 9 H 2.768450 3.214901 4.285432 3.647862 2.163455 10 H 2.725291 2.636126 4.598465 4.426863 2.162788 11 C 3.863256 4.247111 5.806819 4.948033 2.528719 12 C 4.848430 5.351823 6.618856 5.552154 3.544726 13 H 4.247111 4.507401 6.301092 5.522914 2.871002 14 H 5.806819 6.301092 7.620343 6.483371 4.421910 15 H 4.948033 5.522914 6.483371 5.374678 3.833029 16 C 1.316141 2.072884 1.073370 1.074597 2.504455 6 7 8 9 10 6 C 0.000000 7 H 2.163455 0.000000 8 H 2.162788 1.752574 0.000000 9 H 1.083606 2.484570 3.049784 0.000000 10 H 1.086819 3.049784 2.508181 1.752574 0.000000 11 C 1.508768 2.768450 2.725291 2.141510 2.134964 12 C 2.504455 3.470664 3.891769 2.638397 3.218060 13 H 2.199500 3.214901 2.636126 3.076424 2.522187 14 H 3.485712 4.285432 4.598465 3.709187 4.120216 15 H 2.761960 3.647862 4.426863 2.449423 3.537610 16 C 3.544726 2.638397 3.218060 3.470664 3.891769 11 12 13 14 15 11 C 0.000000 12 C 1.316141 0.000000 13 H 1.077039 2.072884 0.000000 14 H 2.091788 1.073370 2.416386 0.000000 15 H 2.092352 1.074597 3.042327 1.824893 0.000000 16 C 4.848430 5.642082 5.351823 6.618856 5.552154 16 16 C 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.051240 1.930948 -0.346978 2 1 0 -0.612260 2.168941 -1.235026 3 1 0 -0.407708 3.788295 0.546762 4 1 0 0.602236 2.618989 1.517829 5 6 0 0.550178 0.547763 -0.308571 6 6 0 -0.550178 -0.547763 -0.308571 7 1 0 1.165686 0.429474 0.575374 8 1 0 1.187581 0.402981 -1.176863 9 1 0 -1.165686 -0.429474 0.575374 10 1 0 -1.187581 -0.402981 -1.176863 11 6 0 0.051240 -1.930948 -0.346978 12 6 0 -0.051240 -2.820576 0.617537 13 1 0 0.612260 -2.168941 -1.235026 14 1 0 0.407708 -3.788295 0.546762 15 1 0 -0.602236 -2.618989 1.517829 16 6 0 0.051240 2.820576 0.617537 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4120123 1.4222006 1.3776491 1|1| IMPERIAL COLLEGE-CHWS-129|FOpt|RHF|3-21G|C6H10|KK2311|25-Nov-2013 |0||# opt hf/3-21g geom=connectivity||cope_KK_opt_3-21G_app_lowest||0, 1|C,-1.929622,-0.346978,0.088011|H,-2.156885,-1.235026,0.653463|H,-3.7 79842,0.546762,0.479793|H,-2.629985,1.517829,-0.55224|C,-0.558143,-0.3 08571,-0.539644|C,0.558143,-0.308571,0.539644|H,-0.4516,0.575374,-1.15 7294|H,-0.425529,-1.176863,-1.17969|H,0.4516,0.575374,1.157294|H,0.425 529,-1.176863,1.17969|C,1.929622,-0.346978,-0.088011|C,2.82104,0.61753 7,-0.002496|H,2.156885,-1.235026,-0.653463|H,3.779842,0.546762,-0.4797 93|H,2.629985,1.517829,0.55224|C,-2.82104,0.617537,0.002496||Version=E M64W-G09RevD.01|State=1-A|HF=-231.6926022|RMSD=5.900e-009|RMSF=4.698e- 005|Dipole=0.,-0.0797588,0.|Quadrupole=-0.1369646,1.3985928,-1.2616282 ,0.,-1.3890037,0.|PG=C02 [X(C6H10)]||@ DEPRESSION IS WAITING FOR YOUR SHIP TO COME IN, AND FINDING OUT IT'S THE TITANIC. Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 25 12:39:27 2013.