Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4644. 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 02-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\f) IRC boat from e\IRC boat 74 optim.chk 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C(Iso=12) -2.44752 0.76755 0.34226 C(Iso=12) -1.36507 0.36093 -0.28652 C(Iso=12) -0.73402 -0.9978 -0.11059 C(Iso=12) 0.67977 -0.89058 0.52468 C(Iso=12) 1.65513 -0.18842 -0.38805 C(Iso=12) 2.23069 0.96686 -0.12903 H(Iso=1) -2.8496 1.75219 0.19674 H(Iso=1) -0.85592 1.02608 -0.95998 H(Iso=1) 1.86627 -0.6941 -1.31547 H(Iso=1) 2.04266 1.50004 0.78463 H(Iso=1) 2.9144 1.42633 -0.81732 H(Iso=1) -2.97895 0.13334 1.02828 H(Iso=1) -0.64824 -1.49265 -1.07443 H(Iso=1) -1.36248 -1.616 0.52085 H(Iso=1) 0.60329 -0.36228 1.46762 H(Iso=1) 1.04252 -1.89375 0.73166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3162 estimate D2E/DX2 ! ! R2 R(1,7) 1.0735 estimate D2E/DX2 ! ! R3 R(1,12) 1.0748 estimate D2E/DX2 ! ! R4 R(2,3) 1.5084 estimate D2E/DX2 ! ! R5 R(2,8) 1.0748 estimate D2E/DX2 ! ! R6 R(3,4) 1.5537 estimate D2E/DX2 ! ! R7 R(3,13) 1.0868 estimate D2E/DX2 ! ! R8 R(3,14) 1.0844 estimate D2E/DX2 ! ! R9 R(4,5) 1.5091 estimate D2E/DX2 ! ! R10 R(4,15) 1.0836 estimate D2E/DX2 ! ! R11 R(4,16) 1.0866 estimate D2E/DX2 ! ! R12 R(5,6) 1.3164 estimate D2E/DX2 ! ! R13 R(5,9) 1.0772 estimate D2E/DX2 ! ! R14 R(6,10) 1.0744 estimate D2E/DX2 ! ! R15 R(6,11) 1.0735 estimate D2E/DX2 ! ! A1 A(2,1,7) 121.7787 estimate D2E/DX2 ! ! A2 A(2,1,12) 121.9549 estimate D2E/DX2 ! ! A3 A(7,1,12) 116.2664 estimate D2E/DX2 ! ! A4 A(1,2,3) 124.5146 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.8503 estimate D2E/DX2 ! ! A6 A(3,2,8) 115.616 estimate D2E/DX2 ! ! A7 A(2,3,4) 111.4826 estimate D2E/DX2 ! ! A8 A(2,3,13) 109.8595 estimate D2E/DX2 ! ! A9 A(2,3,14) 109.8147 estimate D2E/DX2 ! ! A10 A(4,3,13) 108.7971 estimate D2E/DX2 ! ! A11 A(4,3,14) 109.1855 estimate D2E/DX2 ! ! A12 A(13,3,14) 107.6124 estimate D2E/DX2 ! ! A13 A(3,4,5) 111.8968 estimate D2E/DX2 ! ! A14 A(3,4,15) 108.9806 estimate D2E/DX2 ! ! A15 A(3,4,16) 108.539 estimate D2E/DX2 ! ! A16 A(5,4,15) 110.1872 estimate D2E/DX2 ! ! A17 A(5,4,16) 109.2074 estimate D2E/DX2 ! ! A18 A(15,4,16) 107.9333 estimate D2E/DX2 ! ! A19 A(4,5,6) 124.882 estimate D2E/DX2 ! ! A20 A(4,5,9) 115.4017 estimate D2E/DX2 ! ! A21 A(6,5,9) 119.7139 estimate D2E/DX2 ! ! A22 A(5,6,10) 121.7556 estimate D2E/DX2 ! ! A23 A(5,6,11) 121.8661 estimate D2E/DX2 ! ! A24 A(10,6,11) 116.3781 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 178.8777 estimate D2E/DX2 ! ! D2 D(7,1,2,8) 0.5431 estimate D2E/DX2 ! ! D3 D(12,1,2,3) -1.2107 estimate D2E/DX2 ! ! D4 D(12,1,2,8) -179.5454 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -115.0136 estimate D2E/DX2 ! ! D6 D(1,2,3,13) 124.3011 estimate D2E/DX2 ! ! D7 D(1,2,3,14) 6.1305 estimate D2E/DX2 ! ! D8 D(8,2,3,4) 63.3846 estimate D2E/DX2 ! ! D9 D(8,2,3,13) -57.3007 estimate D2E/DX2 ! ! D10 D(8,2,3,14) -175.4713 estimate D2E/DX2 ! ! D11 D(2,3,4,5) -65.6613 estimate D2E/DX2 ! ! D12 D(2,3,4,15) 56.4489 estimate D2E/DX2 ! ! D13 D(2,3,4,16) 173.7572 estimate D2E/DX2 ! ! D14 D(13,3,4,5) 55.6443 estimate D2E/DX2 ! ! D15 D(13,3,4,15) 177.7545 estimate D2E/DX2 ! ! D16 D(13,3,4,16) -64.9372 estimate D2E/DX2 ! ! D17 D(14,3,4,5) 172.8285 estimate D2E/DX2 ! ! D18 D(14,3,4,15) -65.0613 estimate D2E/DX2 ! ! D19 D(14,3,4,16) 52.247 estimate D2E/DX2 ! ! D20 D(3,4,5,6) 115.3248 estimate D2E/DX2 ! ! D21 D(3,4,5,9) -64.105 estimate D2E/DX2 ! ! D22 D(15,4,5,6) -6.092 estimate D2E/DX2 ! ! D23 D(15,4,5,9) 174.4782 estimate D2E/DX2 ! ! D24 D(16,4,5,6) -124.4834 estimate D2E/DX2 ! ! D25 D(16,4,5,9) 56.0868 estimate D2E/DX2 ! ! D26 D(4,5,6,10) 0.5008 estimate D2E/DX2 ! ! D27 D(4,5,6,11) -179.6311 estimate D2E/DX2 ! ! D28 D(9,5,6,10) 179.9077 estimate D2E/DX2 ! ! D29 D(9,5,6,11) -0.2242 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 -2.447518 0.767547 0.342260 2 6 0 -1.365073 0.360931 -0.286516 3 6 0 -0.734017 -0.997797 -0.110592 4 6 0 0.679771 -0.890579 0.524681 5 6 0 1.655133 -0.188416 -0.388051 6 6 0 2.230689 0.966857 -0.129031 7 1 0 -2.849599 1.752188 0.196735 8 1 0 -0.855917 1.026084 -0.959979 9 1 0 1.866269 -0.694104 -1.315470 10 1 0 2.042660 1.500044 0.784627 11 1 0 2.914404 1.426328 -0.817318 12 1 0 -2.978955 0.133343 1.028284 13 1 0 -0.648242 -1.492647 -1.074432 14 1 0 -1.362477 -1.615999 0.520849 15 1 0 0.603295 -0.362281 1.467621 16 1 0 1.042519 -1.893746 0.731664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316200 0.000000 3 C 2.501519 1.508417 0.000000 4 C 3.544375 2.530949 1.553661 0.000000 5 C 4.275390 3.071439 2.537739 1.509120 0.000000 6 C 4.706108 3.649857 3.556640 2.506542 1.316439 7 H 1.073483 2.091159 3.483182 4.421336 4.939689 8 H 2.072646 1.074812 2.198275 2.869869 2.847365 9 H 4.846984 3.551538 2.881918 2.198303 1.077221 10 H 4.570989 3.749343 3.840646 2.764076 2.091948 11 H 5.525289 4.441931 4.436983 3.487493 2.092231 12 H 1.074834 2.094065 2.759757 3.832532 4.856367 13 H 3.217590 2.137852 1.086840 2.164085 2.734534 14 H 2.624976 2.135439 1.084368 2.167262 3.459778 15 H 3.442442 2.733954 2.164033 1.083551 2.140119 16 H 4.406186 3.452066 2.160602 1.086633 2.130072 6 7 8 9 10 6 C 0.000000 7 H 5.150941 0.000000 8 H 3.197048 2.416605 0.000000 9 H 2.073459 5.523633 3.239710 0.000000 10 H 1.074436 4.933902 3.416144 3.042335 0.000000 11 H 1.073461 5.861588 3.794189 2.417224 1.825267 12 H 5.401343 1.824518 3.042608 5.445553 5.209977 13 H 3.902715 4.121989 2.529868 2.649253 4.433199 14 H 4.472620 3.696116 3.070840 3.827109 4.623230 15 H 2.638999 4.243655 3.154378 3.074216 2.450818 16 H 3.214901 5.359810 3.871837 2.511665 3.538487 11 12 13 14 15 11 H 0.000000 12 H 6.309495 0.000000 13 H 4.612914 3.535177 0.000000 14 H 5.416471 2.435301 1.752218 0.000000 15 H 3.709622 3.642962 3.050591 2.516435 0.000000 16 H 4.114145 4.513239 2.506300 2.430142 1.754974 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.476025 -0.715262 0.204767 2 6 0 1.340511 -0.376603 -0.368207 3 6 0 0.704041 0.987003 -0.264239 4 6 0 -0.652621 0.925636 0.490457 5 6 0 -1.686492 0.135311 -0.273703 6 6 0 -2.221123 -0.996646 0.133548 7 1 0 2.880772 -1.705547 0.115991 8 1 0 0.789818 -1.104387 -0.935911 9 1 0 -1.979012 0.553062 -1.222556 10 1 0 -1.952298 -1.443226 1.073076 11 1 0 -2.950243 -1.522445 -0.453170 12 1 0 3.050419 -0.016969 0.785909 13 1 0 0.533731 1.391738 -1.258424 14 1 0 1.371031 1.665249 0.256299 15 1 0 -0.492717 0.485619 1.467646 16 1 0 -1.013552 1.940275 0.635397 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7198234 1.9934495 1.6983728 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.1804586994 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.69D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722969. 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) = -231.692573777 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17304 -11.16839 -11.16821 -11.16767 -11.15835 Alpha occ. eigenvalues -- -11.15409 -1.09982 -1.04952 -0.97665 -0.86573 Alpha occ. eigenvalues -- -0.76661 -0.74649 -0.65380 -0.63728 -0.59996 Alpha occ. eigenvalues -- -0.59585 -0.54922 -0.52205 -0.50743 -0.47382 Alpha occ. eigenvalues -- -0.46431 -0.36937 -0.35256 Alpha virt. eigenvalues -- 0.18524 0.19537 0.29130 0.30086 0.30534 Alpha virt. eigenvalues -- 0.31072 0.33395 0.36155 0.36332 0.37400 Alpha virt. eigenvalues -- 0.38088 0.38854 0.43680 0.50391 0.52553 Alpha virt. eigenvalues -- 0.59919 0.60624 0.86396 0.87604 0.94184 Alpha virt. eigenvalues -- 0.94790 0.96864 1.01348 1.02992 1.04117 Alpha virt. eigenvalues -- 1.09123 1.09982 1.11567 1.11913 1.14240 Alpha virt. eigenvalues -- 1.17438 1.19463 1.29400 1.31558 1.34775 Alpha virt. eigenvalues -- 1.34894 1.38414 1.39916 1.40535 1.43507 Alpha virt. eigenvalues -- 1.44749 1.52984 1.59853 1.64105 1.65302 Alpha virt. eigenvalues -- 1.74319 1.76874 2.00547 2.09208 2.33362 Alpha virt. eigenvalues -- 2.48749 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.196873 0.543468 -0.081026 0.000388 0.000179 0.000064 2 C 0.543468 5.290539 0.266997 -0.092437 -0.000983 0.000241 3 C -0.081026 0.266997 5.462214 0.248837 -0.091154 0.000452 4 C 0.000388 -0.092437 0.248837 5.454948 0.270689 -0.079499 5 C 0.000179 -0.000983 -0.091154 0.270689 5.289988 0.541858 6 C 0.000064 0.000241 0.000452 -0.079499 0.541858 5.195213 7 H 0.396788 -0.051635 0.002656 -0.000070 0.000001 0.000001 8 H -0.039426 0.395673 -0.039255 -0.001281 0.004002 0.001513 9 H 0.000001 0.000150 0.000154 -0.040420 0.397886 -0.041099 10 H 0.000008 0.000097 0.000002 -0.001831 -0.054309 0.399453 11 H 0.000000 0.000005 -0.000072 0.002589 -0.051598 0.395939 12 H 0.399793 -0.054861 -0.001878 0.000022 -0.000002 -0.000001 13 H 0.001110 -0.047672 0.384137 -0.048200 -0.001234 0.000171 14 H 0.001798 -0.050190 0.393679 -0.037822 0.003559 -0.000049 15 H 0.001119 -0.000297 -0.041843 0.388905 -0.049012 0.001783 16 H -0.000027 0.004157 -0.044774 0.386428 -0.048318 0.001204 7 8 9 10 11 12 1 C 0.396788 -0.039426 0.000001 0.000008 0.000000 0.399793 2 C -0.051635 0.395673 0.000150 0.000097 0.000005 -0.054861 3 C 0.002656 -0.039255 0.000154 0.000002 -0.000072 -0.001878 4 C -0.000070 -0.001281 -0.040420 -0.001831 0.002589 0.000022 5 C 0.000001 0.004002 0.397886 -0.054309 -0.051598 -0.000002 6 C 0.000001 0.001513 -0.041099 0.399453 0.395939 -0.000001 7 H 0.467706 -0.001967 0.000000 0.000000 0.000000 -0.021980 8 H -0.001967 0.442418 0.000064 0.000035 0.000034 0.002203 9 H 0.000000 0.000064 0.460587 0.002295 -0.002087 0.000000 10 H 0.000000 0.000035 0.002295 0.464543 -0.021381 0.000000 11 H 0.000000 0.000034 -0.002087 -0.021381 0.466800 0.000000 12 H -0.021980 0.002203 0.000000 0.000000 0.000000 0.472794 13 H -0.000064 -0.000339 0.001804 0.000006 0.000001 0.000068 14 H 0.000055 0.002168 -0.000039 -0.000001 0.000001 0.002374 15 H -0.000012 0.000277 0.002211 0.002260 0.000056 0.000065 16 H 0.000001 0.000008 -0.000757 0.000054 -0.000062 -0.000002 13 14 15 16 1 C 0.001110 0.001798 0.001119 -0.000027 2 C -0.047672 -0.050190 -0.000297 0.004157 3 C 0.384137 0.393679 -0.041843 -0.044774 4 C -0.048200 -0.037822 0.388905 0.386428 5 C -0.001234 0.003559 -0.049012 -0.048318 6 C 0.000171 -0.000049 0.001783 0.001204 7 H -0.000064 0.000055 -0.000012 0.000001 8 H -0.000339 0.002168 0.000277 0.000008 9 H 0.001804 -0.000039 0.002211 -0.000757 10 H 0.000006 -0.000001 0.002260 0.000054 11 H 0.000001 0.000001 0.000056 -0.000062 12 H 0.000068 0.002374 0.000065 -0.000002 13 H 0.513771 -0.023270 0.003156 -0.000569 14 H -0.023270 0.491877 -0.000918 -0.002027 15 H 0.003156 -0.000918 0.489926 -0.021917 16 H -0.000569 -0.002027 -0.021917 0.504835 Mulliken charges: 1 1 C -0.421110 2 C -0.203251 3 C -0.459125 4 C -0.451246 5 C -0.211554 6 C -0.417244 7 H 0.208522 8 H 0.233873 9 H 0.219250 10 H 0.208768 11 H 0.209776 12 H 0.201404 13 H 0.217124 14 H 0.218806 15 H 0.224241 16 H 0.221767 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011184 2 C 0.030622 3 C -0.023195 4 C -0.005238 5 C 0.007696 6 C 0.001299 Electronic spatial extent (au): = 759.6512 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1515 Y= 0.2900 Z= -0.0513 Tot= 0.3312 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.2753 YY= -37.4245 ZZ= -39.0033 XY= 0.6990 XZ= 2.3035 YZ= -0.0854 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3743 YY= 1.4765 ZZ= -0.1023 XY= 0.6990 XZ= 2.3035 YZ= -0.0854 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.6251 YYY= -0.5869 ZZZ= -0.0704 XYY= -0.0980 XXY= -4.9295 XXZ= 1.2330 XZZ= -3.1986 YZZ= 0.6623 YYZ= 0.0062 XYZ= 1.8319 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -748.0817 YYYY= -219.3918 ZZZZ= -92.7533 XXXY= 8.7800 XXXZ= 31.7655 YYYX= -2.6759 YYYZ= 1.4455 ZZZX= 3.1676 ZZZY= -2.6064 XXYY= -145.1768 XXZZ= -140.7171 YYZZ= -52.1829 XXYZ= 1.5558 YYXZ= -0.1207 ZZXY= 2.9107 N-N= 2.181804586994D+02 E-N=-9.745892615653D+02 KE= 2.312836246209D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000309285 -0.000159558 -0.000112999 2 6 -0.000020228 0.000126046 0.000198806 3 6 0.000024692 0.000126220 0.000027700 4 6 0.000034439 0.000063305 0.000014098 5 6 0.000068467 -0.000043591 -0.000032315 6 6 0.000206436 -0.000102130 -0.000078413 7 1 -0.000029757 -0.000013720 0.000000135 8 1 0.000014681 0.000030291 0.000048223 9 1 -0.000001908 -0.000006910 -0.000002620 10 1 0.000025831 -0.000005449 -0.000006731 11 1 0.000019146 -0.000016179 -0.000009741 12 1 -0.000043161 -0.000034115 -0.000041735 13 1 0.000002231 0.000021313 -0.000003199 14 1 0.000003304 0.000002500 -0.000004530 15 1 0.000007404 0.000008016 -0.000000018 16 1 -0.000002293 0.000003962 0.000003339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309285 RMS 0.000077824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001044943 RMS 0.000214897 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 0.00645 0.00655 0.01713 0.01721 Eigenvalues --- 0.03194 0.03194 0.03197 0.03197 0.04159 Eigenvalues --- 0.04190 0.05434 0.05442 0.09129 0.09172 Eigenvalues --- 0.12694 0.12728 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21956 0.21979 Eigenvalues --- 0.22000 0.22001 0.27342 0.31439 0.31510 Eigenvalues --- 0.35180 0.35205 0.35472 0.35569 0.36332 Eigenvalues --- 0.36626 0.36629 0.36675 0.36793 0.36796 Eigenvalues --- 0.62827 0.62888 RFO step: Lambda=-1.26306570D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05302209 RMS(Int)= 0.00067762 Iteration 2 RMS(Cart)= 0.00103288 RMS(Int)= 0.00000346 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000345 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48726 0.00018 0.00000 0.00028 0.00028 2.48754 R2 2.02859 0.00000 0.00000 0.00000 0.00000 2.02858 R3 2.03114 0.00001 0.00000 0.00004 0.00004 2.03118 R4 2.85050 0.00011 0.00000 0.00033 0.00033 2.85083 R5 2.03110 0.00000 0.00000 -0.00001 -0.00001 2.03109 R6 2.93599 0.00027 0.00000 0.00100 0.00100 2.93699 R7 2.05383 -0.00001 0.00000 -0.00002 -0.00002 2.05381 R8 2.04916 -0.00001 0.00000 -0.00002 -0.00002 2.04914 R9 2.85182 0.00020 0.00000 0.00065 0.00065 2.85247 R10 2.04762 0.00000 0.00000 0.00001 0.00001 2.04762 R11 2.05344 0.00000 0.00000 -0.00001 -0.00001 2.05343 R12 2.48771 -0.00002 0.00000 -0.00003 -0.00003 2.48768 R13 2.03565 0.00001 0.00000 0.00001 0.00001 2.03567 R14 2.03039 -0.00001 0.00000 -0.00004 -0.00004 2.03036 R15 2.02855 0.00001 0.00000 0.00003 0.00003 2.02858 A1 2.12544 0.00004 0.00000 0.00022 0.00022 2.12566 A2 2.12851 -0.00002 0.00000 -0.00013 -0.00013 2.12838 A3 2.02923 -0.00001 0.00000 -0.00009 -0.00009 2.02914 A4 2.17319 -0.00027 0.00000 -0.00117 -0.00118 2.17201 A5 2.09178 0.00012 0.00000 0.00060 0.00059 2.09237 A6 2.01788 0.00015 0.00000 0.00078 0.00077 2.01865 A7 1.94574 0.00104 0.00000 0.00519 0.00519 1.95093 A8 1.91741 -0.00015 0.00000 0.00039 0.00039 1.91780 A9 1.91663 -0.00049 0.00000 -0.00272 -0.00272 1.91391 A10 1.89887 -0.00046 0.00000 -0.00225 -0.00225 1.89662 A11 1.90565 -0.00012 0.00000 0.00002 0.00002 1.90567 A12 1.87819 0.00014 0.00000 -0.00084 -0.00085 1.87735 A13 1.95297 0.00034 0.00000 0.00171 0.00171 1.95467 A14 1.90207 0.00000 0.00000 0.00231 0.00230 1.90437 A15 1.89436 -0.00018 0.00000 -0.00301 -0.00301 1.89135 A16 1.92313 0.00006 0.00000 0.00314 0.00313 1.92626 A17 1.90603 -0.00027 0.00000 -0.00396 -0.00396 1.90207 A18 1.88379 0.00004 0.00000 -0.00035 -0.00034 1.88345 A19 2.17960 0.00039 0.00000 0.00180 0.00179 2.18140 A20 2.01414 -0.00020 0.00000 -0.00092 -0.00092 2.01322 A21 2.08940 -0.00019 0.00000 -0.00084 -0.00084 2.08856 A22 2.12504 0.00003 0.00000 0.00019 0.00019 2.12522 A23 2.12696 -0.00003 0.00000 -0.00020 -0.00020 2.12677 A24 2.03118 0.00000 0.00000 0.00001 0.00001 2.03119 D1 3.12201 0.00010 0.00000 0.00504 0.00504 3.12704 D2 0.00948 -0.00006 0.00000 -0.00389 -0.00389 0.00559 D3 -0.02113 0.00002 0.00000 0.00265 0.00265 -0.01848 D4 -3.13366 -0.00014 0.00000 -0.00627 -0.00627 -3.13993 D5 -2.00737 -0.00031 0.00000 -0.03094 -0.03094 -2.03831 D6 2.16946 -0.00032 0.00000 -0.03177 -0.03177 2.13769 D7 0.10700 -0.00011 0.00000 -0.02934 -0.02934 0.07766 D8 1.10627 -0.00017 0.00000 -0.02236 -0.02236 1.08391 D9 -1.00009 -0.00017 0.00000 -0.02319 -0.02319 -1.02328 D10 -3.06255 0.00003 0.00000 -0.02076 -0.02076 -3.08331 D11 -1.14601 -0.00038 0.00000 -0.06148 -0.06148 -1.20748 D12 0.98522 -0.00009 0.00000 -0.05480 -0.05479 0.93043 D13 3.03264 -0.00014 0.00000 -0.05561 -0.05561 2.97702 D14 0.97118 -0.00020 0.00000 -0.05918 -0.05918 0.91200 D15 3.10240 0.00009 0.00000 -0.05250 -0.05250 3.04990 D16 -1.13337 0.00004 0.00000 -0.05331 -0.05332 -1.18668 D17 3.01643 -0.00036 0.00000 -0.06145 -0.06145 2.95498 D18 -1.13553 -0.00007 0.00000 -0.05477 -0.05477 -1.19030 D19 0.91188 -0.00012 0.00000 -0.05558 -0.05559 0.85630 D20 2.01280 0.00027 0.00000 0.01800 0.01800 2.03080 D21 -1.11884 0.00019 0.00000 0.01285 0.01285 -1.10599 D22 -0.10633 0.00001 0.00000 0.01172 0.01172 -0.09461 D23 3.04522 -0.00008 0.00000 0.00657 0.00657 3.05179 D24 -2.17264 0.00008 0.00000 0.01268 0.01268 -2.15996 D25 0.97890 -0.00001 0.00000 0.00753 0.00753 0.98643 D26 0.00874 -0.00003 0.00000 -0.00216 -0.00216 0.00658 D27 -3.13515 -0.00006 0.00000 -0.00316 -0.00316 -3.13832 D28 3.13998 0.00006 0.00000 0.00320 0.00320 -3.14000 D29 -0.00391 0.00003 0.00000 0.00219 0.00219 -0.00172 Item Value Threshold Converged? Maximum Force 0.001045 0.000450 NO RMS Force 0.000215 0.000300 YES Maximum Displacement 0.127847 0.001800 NO RMS Displacement 0.052833 0.001200 NO Predicted change in Energy=-6.532209D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.495849 0.739147 0.345707 2 6 0 -1.384215 0.380144 -0.261053 3 6 0 -0.730567 -0.971619 -0.114973 4 6 0 0.678589 -0.863912 0.531695 5 6 0 1.673966 -0.200735 -0.389118 6 6 0 2.277774 0.944167 -0.149142 7 1 0 -2.917252 1.718561 0.221092 8 1 0 -0.871824 1.078574 -0.897338 9 1 0 1.878852 -0.729905 -1.304772 10 1 0 2.099699 1.499288 0.753356 11 1 0 2.976603 1.372352 -0.842431 12 1 0 -3.034213 0.068252 0.990205 13 1 0 -0.630909 -1.441294 -1.089997 14 1 0 -1.354714 -1.614555 0.495689 15 1 0 0.600907 -0.313879 1.462030 16 1 0 1.026096 -1.866835 0.764382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316348 0.000000 3 C 2.501033 1.508594 0.000000 4 C 3.561102 2.535997 1.554188 0.000000 5 C 4.337131 3.115492 2.539921 1.509462 0.000000 6 C 4.803581 3.706859 3.566724 2.508003 1.316424 7 H 1.073481 2.091418 3.483044 4.437985 5.013516 8 H 2.073120 1.074805 2.198941 2.866909 2.894127 9 H 4.901041 3.601272 2.878041 2.197999 1.077229 10 H 4.675795 3.797258 3.856136 2.766478 2.092027 11 H 5.635633 4.509901 4.445954 3.488548 2.092119 12 H 1.074855 2.094139 2.758539 3.855394 4.913435 13 H 3.208360 2.138283 1.086830 2.162878 2.709735 14 H 2.620038 2.133625 1.084359 2.167737 3.457554 15 H 3.456145 2.718711 2.166191 1.083556 2.142664 16 H 4.401197 3.451091 2.158829 1.086628 2.127483 6 7 8 9 10 6 C 0.000000 7 H 5.265458 0.000000 8 H 3.240036 2.417487 0.000000 9 H 2.072953 5.596951 3.317050 0.000000 10 H 1.074418 5.049870 3.425163 3.042033 0.000000 11 H 1.073478 5.999039 3.860015 2.416258 1.825270 12 H 5.502958 1.824482 3.042942 5.481075 5.334887 13 H 3.877636 4.114730 2.538679 2.617461 4.416016 14 H 4.489748 3.691421 3.070285 3.805288 4.657831 15 H 2.643944 4.248315 3.110383 3.075942 2.456863 16 H 3.209821 5.357259 3.877996 2.510219 3.533204 11 12 13 14 15 11 H 0.000000 12 H 6.417877 0.000000 13 H 4.581707 3.518785 0.000000 14 H 5.428857 2.428395 1.751661 0.000000 15 H 3.714546 3.685477 3.049800 2.539691 0.000000 16 H 4.108364 4.503518 2.522989 2.409170 1.754757 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.524655 -0.684371 0.195716 2 6 0 1.360793 -0.394088 -0.346442 3 6 0 0.699737 0.960031 -0.274160 4 6 0 -0.648903 0.902986 0.496176 5 6 0 -1.706460 0.146764 -0.270751 6 6 0 -2.269628 -0.974916 0.126296 7 1 0 2.950053 -1.667714 0.129118 8 1 0 0.808696 -1.154266 -0.868481 9 1 0 -1.995240 0.584388 -1.211768 10 1 0 -2.008236 -1.439849 1.058973 11 1 0 -3.016607 -1.473068 -0.462110 12 1 0 3.103760 0.049396 0.726315 13 1 0 0.511838 1.333630 -1.277314 14 1 0 1.361960 1.663443 0.218290 15 1 0 -0.485313 0.444952 1.464441 16 1 0 -0.992075 1.920655 0.661532 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9718557 1.9333153 1.6656189 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6510431748 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.81D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\f) IRC boat from e\IRC boat 74 optim.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001870 -0.000660 0.000268 Ang= 0.23 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722886. 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) = -231.692612534 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000168859 -0.000103558 -0.000252252 2 6 0.000203709 -0.000187102 -0.000121780 3 6 0.000025467 -0.000024309 0.000358283 4 6 0.000036705 -0.000252624 -0.000347233 5 6 -0.000348014 0.000280370 0.000164691 6 6 0.000024970 0.000056320 -0.000025021 7 1 0.000014843 0.000001931 0.000010203 8 1 0.000379620 0.000207853 0.000098744 9 1 -0.000173625 0.000016113 -0.000020111 10 1 -0.000019808 0.000045635 0.000000156 11 1 0.000002523 -0.000017734 0.000015667 12 1 0.000065539 0.000038919 0.000049688 13 1 -0.000163496 -0.000007313 -0.000047202 14 1 -0.000011981 0.000003595 0.000053059 15 1 0.000088372 -0.000010984 -0.000056910 16 1 0.000044036 -0.000047113 0.000120019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000379620 RMS 0.000147341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000825530 RMS 0.000205319 Search for a local minimum. Step number 2 out of a maximum of 78 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 1 2 DE= -3.88D-05 DEPred=-6.53D-05 R= 5.93D-01 TightC=F SS= 1.41D+00 RLast= 1.85D-01 DXNew= 5.0454D-01 5.5507D-01 Trust test= 5.93D-01 RLast= 1.85D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00328 0.00515 0.00655 0.01714 0.01741 Eigenvalues --- 0.03194 0.03194 0.03197 0.03208 0.04102 Eigenvalues --- 0.04580 0.05437 0.05499 0.09171 0.09188 Eigenvalues --- 0.12700 0.12810 0.15996 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16018 0.21697 0.21987 Eigenvalues --- 0.22000 0.24278 0.27646 0.31474 0.31683 Eigenvalues --- 0.35181 0.35211 0.35473 0.35572 0.36333 Eigenvalues --- 0.36626 0.36672 0.36692 0.36793 0.36797 Eigenvalues --- 0.62831 0.62889 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-8.83116200D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.72606 0.27394 Iteration 1 RMS(Cart)= 0.01677472 RMS(Int)= 0.00010207 Iteration 2 RMS(Cart)= 0.00014562 RMS(Int)= 0.00000118 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48754 -0.00003 -0.00008 0.00013 0.00005 2.48759 R2 2.02858 -0.00001 0.00000 -0.00001 -0.00001 2.02857 R3 2.03118 -0.00003 -0.00001 -0.00003 -0.00004 2.03114 R4 2.85083 -0.00023 -0.00009 -0.00034 -0.00043 2.85040 R5 2.03109 0.00026 0.00000 0.00050 0.00051 2.03159 R6 2.93699 -0.00037 -0.00027 -0.00040 -0.00067 2.93632 R7 2.05381 0.00003 0.00001 0.00005 0.00006 2.05387 R8 2.04914 0.00003 0.00000 0.00006 0.00007 2.04921 R9 2.85247 -0.00025 -0.00018 -0.00021 -0.00039 2.85208 R10 2.04762 -0.00006 0.00000 -0.00012 -0.00012 2.04750 R11 2.05343 0.00008 0.00000 0.00017 0.00017 2.05360 R12 2.48768 0.00008 0.00001 0.00007 0.00008 2.48776 R13 2.03567 -0.00002 0.00000 -0.00004 -0.00004 2.03562 R14 2.03036 0.00003 0.00001 0.00003 0.00004 2.03040 R15 2.02858 -0.00002 -0.00001 -0.00001 -0.00002 2.02856 A1 2.12566 0.00000 -0.00006 0.00013 0.00006 2.12573 A2 2.12838 -0.00001 0.00004 -0.00011 -0.00008 2.12830 A3 2.02914 0.00001 0.00003 -0.00001 0.00002 2.02916 A4 2.17201 0.00011 0.00032 -0.00036 -0.00003 2.17198 A5 2.09237 0.00006 -0.00016 0.00065 0.00049 2.09286 A6 2.01865 -0.00016 -0.00021 -0.00024 -0.00045 2.01820 A7 1.95093 -0.00070 -0.00142 0.00054 -0.00089 1.95004 A8 1.91780 -0.00001 -0.00011 -0.00206 -0.00217 1.91564 A9 1.91391 0.00034 0.00075 0.00112 0.00187 1.91577 A10 1.89662 0.00019 0.00062 -0.00198 -0.00137 1.89525 A11 1.90567 0.00030 -0.00001 0.00256 0.00256 1.90823 A12 1.87735 -0.00011 0.00023 -0.00021 0.00003 1.87737 A13 1.95467 -0.00083 -0.00047 -0.00192 -0.00238 1.95229 A14 1.90437 0.00030 -0.00063 0.00138 0.00075 1.90512 A15 1.89135 0.00026 0.00082 0.00019 0.00102 1.89237 A16 1.92626 0.00003 -0.00086 -0.00003 -0.00089 1.92537 A17 1.90207 0.00041 0.00109 0.00050 0.00159 1.90366 A18 1.88345 -0.00015 0.00009 -0.00007 0.00002 1.88347 A19 2.18140 0.00010 -0.00049 0.00139 0.00090 2.18230 A20 2.01322 -0.00015 0.00025 -0.00115 -0.00090 2.01232 A21 2.08856 0.00004 0.00023 -0.00024 -0.00001 2.08855 A22 2.12522 0.00003 -0.00005 0.00024 0.00019 2.12541 A23 2.12677 -0.00002 0.00005 -0.00020 -0.00014 2.12662 A24 2.03119 -0.00001 0.00000 -0.00004 -0.00004 2.03115 D1 3.12704 -0.00004 -0.00138 0.00170 0.00032 3.12736 D2 0.00559 0.00001 0.00106 -0.00167 -0.00061 0.00499 D3 -0.01848 0.00005 -0.00073 0.00231 0.00159 -0.01689 D4 -3.13993 0.00010 0.00172 -0.00106 0.00066 -3.13927 D5 -2.03831 -0.00026 0.00848 -0.03683 -0.02836 -2.06666 D6 2.13769 -0.00003 0.00870 -0.03328 -0.02458 2.11311 D7 0.07766 -0.00010 0.00804 -0.03247 -0.02443 0.05322 D8 1.08391 -0.00030 0.00613 -0.03358 -0.02746 1.05645 D9 -1.02328 -0.00008 0.00635 -0.03003 -0.02368 -1.04696 D10 -3.08331 -0.00014 0.00569 -0.02922 -0.02353 -3.10684 D11 -1.20748 0.00044 0.01684 0.00398 0.02082 -1.18666 D12 0.93043 0.00014 0.01501 0.00363 0.01864 0.94907 D13 2.97702 0.00027 0.01523 0.00442 0.01965 2.99668 D14 0.91200 0.00011 0.01621 0.00041 0.01662 0.92862 D15 3.04990 -0.00019 0.01438 0.00006 0.01444 3.06435 D16 -1.18668 -0.00006 0.01461 0.00085 0.01545 -1.17123 D17 2.95498 0.00026 0.01683 0.00047 0.01731 2.97228 D18 -1.19030 -0.00005 0.01500 0.00012 0.01512 -1.17518 D19 0.85630 0.00009 0.01523 0.00091 0.01613 0.87243 D20 2.03080 -0.00009 -0.00493 0.00958 0.00465 2.03545 D21 -1.10599 -0.00003 -0.00352 0.00920 0.00568 -1.10031 D22 -0.09461 0.00007 -0.00321 0.00915 0.00594 -0.08867 D23 3.05179 0.00014 -0.00180 0.00877 0.00697 3.05876 D24 -2.15996 -0.00002 -0.00347 0.00895 0.00547 -2.15449 D25 0.98643 0.00005 -0.00206 0.00857 0.00650 0.99294 D26 0.00658 0.00000 0.00059 -0.00062 -0.00003 0.00656 D27 -3.13832 0.00002 0.00087 -0.00082 0.00004 -3.13828 D28 -3.14000 -0.00006 -0.00088 -0.00023 -0.00110 -3.14111 D29 -0.00172 -0.00005 -0.00060 -0.00043 -0.00104 -0.00276 Item Value Threshold Converged? Maximum Force 0.000826 0.000450 NO RMS Force 0.000205 0.000300 YES Maximum Displacement 0.044217 0.001800 NO RMS Displacement 0.016784 0.001200 NO Predicted change in Energy=-2.587284D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.496841 0.741233 0.333017 2 6 0 -1.376117 0.379654 -0.255272 3 6 0 -0.730743 -0.975055 -0.102210 4 6 0 0.683685 -0.870032 0.532426 5 6 0 1.666249 -0.195210 -0.393339 6 6 0 2.273226 0.947056 -0.148616 7 1 0 -2.912223 1.722650 0.204080 8 1 0 -0.849717 1.077587 -0.881032 9 1 0 1.857797 -0.713314 -1.318136 10 1 0 2.107653 1.491949 0.762482 11 1 0 2.962351 1.383202 -0.846622 12 1 0 -3.048371 0.070866 0.966807 13 1 0 -0.639471 -1.450594 -1.075245 14 1 0 -1.355101 -1.611004 0.515572 15 1 0 0.614334 -0.327372 1.467662 16 1 0 1.036232 -1.873863 0.753760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316376 0.000000 3 C 2.500834 1.508368 0.000000 4 C 3.570950 2.534753 1.553834 0.000000 5 C 4.328492 3.099279 2.537417 1.509258 0.000000 6 C 4.798736 3.694730 3.566580 2.508439 1.316466 7 H 1.073475 2.091474 3.482856 4.445264 4.999751 8 H 2.073660 1.075073 2.198649 2.853490 2.861458 9 H 4.879025 3.575257 2.871850 2.197198 1.077206 10 H 4.685017 3.796009 3.858794 2.767592 2.092192 11 H 5.621962 4.492117 4.444600 3.488719 2.092064 12 H 1.074833 2.094101 2.758287 3.873270 4.914106 13 H 3.199551 2.136542 1.086860 2.161574 2.712441 14 H 2.621052 2.134798 1.084394 2.169326 3.458201 15 H 3.479762 2.725855 2.166384 1.083492 2.141802 16 H 4.415694 3.451943 2.159337 1.086717 2.128529 6 7 8 9 10 6 C 0.000000 7 H 5.254981 0.000000 8 H 3.210333 2.418162 0.000000 9 H 2.072966 5.568138 3.275518 0.000000 10 H 1.074440 5.056105 3.408647 3.042135 0.000000 11 H 1.073467 5.977443 3.824454 2.416143 1.825254 12 H 5.507383 1.824467 3.043366 5.468673 5.352178 13 H 3.884736 4.107500 2.544331 2.615134 4.425211 14 H 4.488828 3.692548 3.071553 3.806711 4.656174 15 H 2.643567 4.270344 3.103823 3.075032 2.457074 16 H 3.209676 5.369111 3.865282 2.512886 3.532239 11 12 13 14 15 11 H 0.000000 12 H 6.414011 0.000000 13 H 4.588660 3.505369 0.000000 14 H 5.427821 2.428881 1.751729 0.000000 15 H 3.714184 3.718179 3.049595 2.536309 0.000000 16 H 4.108483 4.528944 2.516425 2.417499 1.754790 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.523917 -0.687898 0.190765 2 6 0 1.353301 -0.396316 -0.336001 3 6 0 0.701782 0.962391 -0.268081 4 6 0 -0.654090 0.912994 0.489262 5 6 0 -1.698667 0.140062 -0.278393 6 6 0 -2.265822 -0.975368 0.130548 7 1 0 2.942453 -1.674425 0.127999 8 1 0 0.788241 -1.158323 -0.841803 9 1 0 -1.973337 0.559398 -1.231852 10 1 0 -2.017745 -1.422936 1.075303 11 1 0 -3.003007 -1.485509 -0.459915 12 1 0 3.115103 0.047687 0.705236 13 1 0 0.523743 1.335150 -1.273376 14 1 0 1.364763 1.662611 0.227960 15 1 0 -0.499955 0.469444 1.465716 16 1 0 -1.002784 1.931716 0.636131 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9524505 1.9405614 1.6677336 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.7418066529 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\f) IRC boat from e\IRC boat 74 optim.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002728 0.000490 0.000139 Ang= 0.32 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722941. 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) = -231.692647869 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058876 -0.000007956 -0.000182762 2 6 -0.000148381 -0.000034894 0.000097229 3 6 0.000225197 0.000050234 -0.000097834 4 6 -0.000121691 -0.000089684 -0.000124325 5 6 -0.000011002 0.000050129 0.000045467 6 6 -0.000005741 -0.000026588 0.000026248 7 1 -0.000029942 -0.000013548 -0.000054239 8 1 0.000159183 0.000016452 0.000205482 9 1 -0.000048143 0.000006730 -0.000051799 10 1 -0.000010277 0.000014265 0.000005443 11 1 -0.000007138 -0.000008787 0.000002991 12 1 0.000058870 0.000048909 0.000073745 13 1 -0.000139832 -0.000150568 -0.000098350 14 1 0.000075781 0.000090186 0.000072944 15 1 0.000018964 0.000016236 0.000038482 16 1 0.000043028 0.000038884 0.000041277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225197 RMS 0.000084632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000216364 RMS 0.000063806 Search for a local minimum. Step number 3 out of a maximum of 78 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 1 2 3 DE= -3.53D-05 DEPred=-2.59D-05 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 8.25D-02 DXNew= 8.4853D-01 2.4739D-01 Trust test= 1.37D+00 RLast= 8.25D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00229 0.00357 0.00650 0.01716 0.01739 Eigenvalues --- 0.03192 0.03194 0.03201 0.03220 0.04217 Eigenvalues --- 0.04804 0.05438 0.05556 0.09151 0.09176 Eigenvalues --- 0.12741 0.12790 0.15978 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16017 0.21777 0.21990 Eigenvalues --- 0.22353 0.24260 0.27487 0.31468 0.31714 Eigenvalues --- 0.35189 0.35260 0.35495 0.35616 0.36339 Eigenvalues --- 0.36626 0.36675 0.36792 0.36796 0.36885 Eigenvalues --- 0.62851 0.62898 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.70051218D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.86523 -0.66068 -0.20455 Iteration 1 RMS(Cart)= 0.02027523 RMS(Int)= 0.00019148 Iteration 2 RMS(Cart)= 0.00028382 RMS(Int)= 0.00000108 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48759 -0.00004 0.00010 -0.00012 -0.00002 2.48757 R2 2.02857 0.00001 -0.00001 0.00004 0.00003 2.02860 R3 2.03114 -0.00002 -0.00003 -0.00006 -0.00008 2.03106 R4 2.85040 0.00000 -0.00030 0.00034 0.00004 2.85044 R5 2.03159 -0.00003 0.00044 -0.00050 -0.00006 2.03153 R6 2.93632 -0.00014 -0.00038 -0.00036 -0.00074 2.93558 R7 2.05387 0.00014 0.00005 0.00072 0.00077 2.05464 R8 2.04921 -0.00005 0.00005 -0.00034 -0.00029 2.04892 R9 2.85208 -0.00005 -0.00020 0.00001 -0.00019 2.85189 R10 2.04750 0.00004 -0.00010 0.00029 0.00019 2.04770 R11 2.05360 -0.00001 0.00014 -0.00019 -0.00004 2.05355 R12 2.48776 -0.00002 0.00006 -0.00012 -0.00006 2.48770 R13 2.03562 0.00003 -0.00003 0.00020 0.00017 2.03579 R14 2.03040 0.00001 0.00003 0.00004 0.00007 2.03046 R15 2.02856 -0.00001 -0.00001 -0.00003 -0.00005 2.02851 A1 2.12573 -0.00001 0.00010 -0.00017 -0.00007 2.12566 A2 2.12830 0.00001 -0.00009 0.00019 0.00009 2.12840 A3 2.02916 0.00000 -0.00001 -0.00002 -0.00003 2.02913 A4 2.17198 0.00022 -0.00027 0.00172 0.00145 2.17342 A5 2.09286 -0.00004 0.00055 -0.00041 0.00014 2.09300 A6 2.01820 -0.00018 -0.00023 -0.00133 -0.00156 2.01664 A7 1.95004 -0.00012 0.00029 0.00018 0.00047 1.95051 A8 1.91564 0.00002 -0.00180 0.00186 0.00006 1.91570 A9 1.91577 0.00004 0.00106 -0.00171 -0.00065 1.91512 A10 1.89525 0.00009 -0.00165 0.00218 0.00054 1.89578 A11 1.90823 0.00001 0.00222 -0.00218 0.00004 1.90827 A12 1.87737 -0.00003 -0.00015 -0.00033 -0.00048 1.87690 A13 1.95229 -0.00012 -0.00171 0.00078 -0.00093 1.95136 A14 1.90512 0.00005 0.00112 -0.00009 0.00103 1.90615 A15 1.89237 0.00007 0.00026 0.00045 0.00071 1.89309 A16 1.92537 -0.00001 -0.00013 -0.00016 -0.00029 1.92508 A17 1.90366 0.00005 0.00056 -0.00057 0.00000 1.90366 A18 1.88347 -0.00004 -0.00005 -0.00045 -0.00050 1.88297 A19 2.18230 -0.00005 0.00115 -0.00078 0.00036 2.18266 A20 2.01232 0.00001 -0.00097 0.00054 -0.00042 2.01190 A21 2.08855 0.00004 -0.00018 0.00024 0.00006 2.08861 A22 2.12541 0.00001 0.00020 -0.00002 0.00018 2.12559 A23 2.12662 -0.00001 -0.00017 -0.00004 -0.00020 2.12642 A24 2.03115 0.00000 -0.00004 0.00006 0.00003 2.03117 D1 3.12736 0.00005 0.00131 0.00273 0.00404 3.13140 D2 0.00499 0.00006 -0.00132 0.00400 0.00268 0.00767 D3 -0.01689 0.00008 0.00192 0.00371 0.00563 -0.01126 D4 -3.13927 0.00010 -0.00071 0.00498 0.00427 -3.13500 D5 -2.06666 -0.00005 -0.03086 -0.00890 -0.03976 -2.10643 D6 2.11311 -0.00010 -0.02777 -0.01302 -0.04079 2.07232 D7 0.05322 -0.00010 -0.02714 -0.01271 -0.03985 0.01337 D8 1.05645 -0.00007 -0.02833 -0.01012 -0.03845 1.01801 D9 -1.04696 -0.00011 -0.02523 -0.01423 -0.03947 -1.08643 D10 -3.10684 -0.00011 -0.02461 -0.01393 -0.03854 3.13781 D11 -1.18666 0.00005 0.00544 -0.00030 0.00514 -1.18152 D12 0.94907 -0.00001 0.00492 -0.00004 0.00488 0.95394 D13 2.99668 0.00001 0.00563 -0.00038 0.00525 3.00193 D14 0.92862 0.00005 0.00228 0.00360 0.00588 0.93450 D15 3.06435 -0.00001 0.00176 0.00386 0.00561 3.06996 D16 -1.17123 0.00002 0.00246 0.00352 0.00599 -1.16524 D17 2.97228 0.00007 0.00240 0.00323 0.00563 2.97792 D18 -1.17518 0.00001 0.00188 0.00349 0.00537 -1.16981 D19 0.87243 0.00004 0.00259 0.00315 0.00574 0.87817 D20 2.03545 -0.00001 0.00770 0.00235 0.01005 2.04550 D21 -1.10031 0.00001 0.00754 0.00308 0.01063 -1.08968 D22 -0.08867 0.00001 0.00753 0.00204 0.00957 -0.07910 D23 3.05876 0.00003 0.00737 0.00278 0.01015 3.06891 D24 -2.15449 0.00003 0.00733 0.00303 0.01036 -2.14414 D25 0.99294 0.00005 0.00717 0.00377 0.01094 1.00387 D26 0.00656 0.00000 -0.00046 0.00019 -0.00027 0.00629 D27 -3.13828 0.00001 -0.00061 0.00064 0.00003 -3.13825 D28 -3.14111 -0.00002 -0.00030 -0.00058 -0.00088 3.14120 D29 -0.00276 -0.00001 -0.00045 -0.00013 -0.00058 -0.00333 Item Value Threshold Converged? Maximum Force 0.000216 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.071770 0.001800 NO RMS Displacement 0.020263 0.001200 NO Predicted change in Energy=-1.247149D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.511126 0.736212 0.319205 2 6 0 -1.373577 0.383612 -0.241579 3 6 0 -0.729895 -0.972131 -0.090355 4 6 0 0.689115 -0.869451 0.533386 5 6 0 1.663664 -0.192417 -0.399046 6 6 0 2.281186 0.943752 -0.152506 7 1 0 -2.925364 1.717983 0.189162 8 1 0 -0.830594 1.090090 -0.843053 9 1 0 1.839131 -0.703389 -1.331077 10 1 0 2.131160 1.481940 0.765286 11 1 0 2.963736 1.381463 -0.855936 12 1 0 -3.077524 0.058362 0.931482 13 1 0 -0.647692 -1.450619 -1.063207 14 1 0 -1.351323 -1.604796 0.533459 15 1 0 0.628412 -0.329139 1.470697 16 1 0 1.043632 -1.873719 0.749415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316367 0.000000 3 C 2.501792 1.508388 0.000000 4 C 3.586861 2.534844 1.553442 0.000000 5 C 4.336716 3.095390 2.536211 1.509156 0.000000 6 C 4.819942 3.698511 3.569465 2.508555 1.316433 7 H 1.073488 2.091441 3.483522 4.458448 5.005476 8 H 2.073707 1.075040 2.197601 2.836177 2.839593 9 H 4.870381 3.562312 2.865572 2.196892 1.077293 10 H 4.722914 3.808317 3.865258 2.768088 2.092294 11 H 5.636614 4.492819 4.446170 3.488658 2.091897 12 H 1.074789 2.094110 2.759970 3.899601 4.930727 13 H 3.188366 2.136910 1.087267 2.161924 2.714139 14 H 2.621330 2.134232 1.084243 2.168898 3.457532 15 H 3.509645 2.729078 2.166869 1.083594 2.141584 16 H 4.430928 3.452609 2.159507 1.086694 2.128422 6 7 8 9 10 6 C 0.000000 7 H 5.274878 0.000000 8 H 3.190838 2.418218 0.000000 9 H 2.073045 5.556489 3.253024 0.000000 10 H 1.074475 5.094709 3.392976 3.042315 0.000000 11 H 1.073443 5.990573 3.805523 2.416010 1.825278 12 H 5.538477 1.824426 3.043375 5.465614 5.402276 13 H 3.891108 4.098323 2.556779 2.610440 4.434558 14 H 4.490074 3.692832 3.070562 3.803686 4.659331 15 H 2.643237 4.296785 3.081615 3.075035 2.456799 16 H 3.206735 5.382112 3.851342 2.516136 3.527523 11 12 13 14 15 11 H 0.000000 12 H 6.437568 0.000000 13 H 4.594134 3.487104 0.000000 14 H 5.428434 2.429875 1.751631 0.000000 15 H 3.713909 3.764954 3.050710 2.534772 0.000000 16 H 4.106113 4.555218 2.514993 2.419662 1.754532 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.536433 -0.683965 0.181984 2 6 0 1.351917 -0.401867 -0.318180 3 6 0 0.702576 0.958493 -0.263283 4 6 0 -0.659304 0.916756 0.482855 5 6 0 -1.696298 0.135553 -0.286507 6 6 0 -2.274750 -0.970189 0.132686 7 1 0 2.953276 -1.671641 0.126170 8 1 0 0.772373 -1.173395 -0.792083 9 1 0 -1.954584 0.539846 -1.251078 10 1 0 -2.042571 -1.403248 1.088222 11 1 0 -3.005675 -1.486622 -0.460041 12 1 0 3.140618 0.060436 0.667782 13 1 0 0.534398 1.326554 -1.272439 14 1 0 1.363213 1.659575 0.234337 15 1 0 -0.514524 0.483210 1.465328 16 1 0 -1.009970 1.936602 0.616465 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0013431 1.9318397 1.6607365 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6837332998 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\f) IRC boat from e\IRC boat 74 optim.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002972 0.000439 0.000132 Ang= 0.34 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722955. 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) = -231.692660831 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000077835 -0.000034528 -0.000010137 2 6 -0.000052914 0.000054258 0.000008313 3 6 0.000079103 -0.000018652 0.000055128 4 6 -0.000056400 -0.000001211 -0.000099289 5 6 0.000050184 -0.000046693 -0.000057287 6 6 0.000000554 0.000036793 0.000019214 7 1 0.000024874 -0.000001666 -0.000007076 8 1 -0.000023072 0.000019044 -0.000035509 9 1 0.000023524 0.000014656 0.000016574 10 1 0.000001142 -0.000009928 -0.000002364 11 1 0.000017709 0.000006287 0.000009919 12 1 -0.000037559 -0.000013150 -0.000017266 13 1 -0.000050303 0.000069910 0.000055771 14 1 -0.000014933 -0.000080605 0.000051430 15 1 -0.000030123 0.000011175 0.000004138 16 1 -0.000009622 -0.000005690 0.000008442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099289 RMS 0.000038999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000204937 RMS 0.000042831 Search for a local minimum. Step number 4 out of a maximum of 78 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 1 2 3 4 DE= -1.30D-05 DEPred=-1.25D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.02D-01 DXNew= 8.4853D-01 3.0517D-01 Trust test= 1.04D+00 RLast= 1.02D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00208 0.00360 0.00650 0.01717 0.01749 Eigenvalues --- 0.03191 0.03194 0.03205 0.03253 0.04250 Eigenvalues --- 0.04762 0.05441 0.05541 0.09153 0.09181 Eigenvalues --- 0.12779 0.12814 0.15990 0.16000 0.16000 Eigenvalues --- 0.16001 0.16010 0.16042 0.21980 0.21995 Eigenvalues --- 0.22518 0.24599 0.27475 0.31484 0.31770 Eigenvalues --- 0.35210 0.35279 0.35549 0.35620 0.36342 Eigenvalues --- 0.36629 0.36676 0.36793 0.36797 0.36863 Eigenvalues --- 0.62857 0.62936 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-2.70891212D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.95227 0.13195 -0.04637 -0.03785 Iteration 1 RMS(Cart)= 0.00162807 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48757 -0.00008 0.00002 -0.00014 -0.00013 2.48745 R2 2.02860 -0.00001 0.00000 -0.00002 -0.00003 2.02857 R3 2.03106 0.00002 0.00000 0.00004 0.00004 2.03110 R4 2.85044 0.00003 -0.00003 0.00011 0.00009 2.85053 R5 2.03153 0.00002 0.00005 0.00002 0.00007 2.03160 R6 2.93558 -0.00004 0.00002 -0.00020 -0.00019 2.93539 R7 2.05464 -0.00008 -0.00003 -0.00017 -0.00020 2.05443 R8 2.04892 0.00009 0.00002 0.00020 0.00022 2.04914 R9 2.85189 0.00007 0.00000 0.00019 0.00019 2.85208 R10 2.04770 0.00001 -0.00002 0.00005 0.00003 2.04773 R11 2.05355 0.00000 0.00002 0.00000 0.00001 2.05357 R12 2.48770 0.00004 0.00001 0.00006 0.00006 2.48776 R13 2.03579 -0.00002 -0.00001 -0.00003 -0.00004 2.03575 R14 2.03046 -0.00001 0.00000 -0.00001 -0.00002 2.03045 R15 2.02851 0.00001 0.00000 0.00002 0.00002 2.02853 A1 2.12566 -0.00004 0.00002 -0.00026 -0.00024 2.12542 A2 2.12840 0.00003 -0.00002 0.00022 0.00020 2.12860 A3 2.02913 0.00001 0.00000 0.00004 0.00003 2.02916 A4 2.17342 -0.00001 -0.00012 0.00013 0.00001 2.17343 A5 2.09300 -0.00002 0.00006 -0.00016 -0.00010 2.09290 A6 2.01664 0.00003 0.00007 0.00004 0.00010 2.01674 A7 1.95051 0.00005 0.00010 0.00016 0.00026 1.95076 A8 1.91570 -0.00007 -0.00017 -0.00043 -0.00060 1.91510 A9 1.91512 0.00003 0.00009 0.00030 0.00038 1.91550 A10 1.89578 0.00003 -0.00023 0.00040 0.00017 1.89596 A11 1.90827 -0.00005 0.00021 -0.00034 -0.00012 1.90814 A12 1.87690 0.00000 -0.00001 -0.00010 -0.00010 1.87679 A13 1.95136 0.00020 -0.00009 0.00096 0.00086 1.95223 A14 1.90615 -0.00009 0.00010 -0.00056 -0.00046 1.90569 A15 1.89309 -0.00006 -0.00006 -0.00006 -0.00013 1.89296 A16 1.92508 -0.00005 0.00006 -0.00023 -0.00017 1.92491 A17 1.90366 -0.00005 -0.00002 0.00002 0.00000 1.90366 A18 1.88297 0.00003 0.00001 -0.00015 -0.00014 1.88283 A19 2.18266 -0.00007 0.00013 -0.00038 -0.00026 2.18240 A20 2.01190 0.00006 -0.00009 0.00033 0.00024 2.01213 A21 2.08861 0.00001 -0.00004 0.00006 0.00002 2.08864 A22 2.12559 -0.00002 0.00001 -0.00010 -0.00009 2.12550 A23 2.12642 0.00002 -0.00001 0.00013 0.00012 2.12654 A24 2.03117 -0.00001 0.00000 -0.00003 -0.00003 2.03114 D1 3.13140 0.00000 0.00002 0.00038 0.00040 3.13181 D2 0.00767 -0.00001 -0.00033 -0.00020 -0.00052 0.00715 D3 -0.01126 -0.00002 -0.00003 -0.00026 -0.00030 -0.01156 D4 -3.13500 -0.00004 -0.00039 -0.00084 -0.00122 -3.13622 D5 -2.10643 0.00000 -0.00166 -0.00145 -0.00311 -2.10953 D6 2.07232 -0.00003 -0.00133 -0.00176 -0.00309 2.06924 D7 0.01337 -0.00001 -0.00127 -0.00156 -0.00283 0.01054 D8 1.01801 0.00001 -0.00132 -0.00090 -0.00222 1.01579 D9 -1.08643 -0.00001 -0.00099 -0.00121 -0.00220 -1.08862 D10 3.13781 0.00001 -0.00093 -0.00101 -0.00194 3.13586 D11 -1.18152 0.00002 -0.00082 0.00100 0.00018 -1.18134 D12 0.95394 0.00004 -0.00074 0.00095 0.00021 0.95416 D13 3.00193 0.00000 -0.00070 0.00042 -0.00028 3.00165 D14 0.93450 -0.00001 -0.00112 0.00082 -0.00030 0.93420 D15 3.06996 0.00001 -0.00104 0.00078 -0.00026 3.06970 D16 -1.16524 -0.00003 -0.00100 0.00025 -0.00075 -1.16600 D17 2.97792 -0.00001 -0.00114 0.00075 -0.00039 2.97753 D18 -1.16981 0.00000 -0.00106 0.00070 -0.00035 -1.17016 D19 0.87817 -0.00004 -0.00102 0.00017 -0.00085 0.87733 D20 2.04550 0.00000 0.00059 -0.00005 0.00055 2.04604 D21 -1.08968 -0.00002 0.00046 -0.00067 -0.00021 -1.08990 D22 -0.07910 0.00000 0.00049 0.00018 0.00067 -0.07843 D23 3.06891 -0.00001 0.00035 -0.00044 -0.00009 3.06882 D24 -2.14414 0.00002 0.00045 0.00049 0.00093 -2.14320 D25 1.00387 0.00001 0.00031 -0.00014 0.00018 1.00405 D26 0.00629 0.00000 -0.00007 -0.00023 -0.00030 0.00598 D27 -3.13825 -0.00002 -0.00012 -0.00067 -0.00078 -3.13903 D28 3.14120 0.00001 0.00007 0.00042 0.00049 -3.14149 D29 -0.00333 0.00000 0.00002 -0.00002 0.00001 -0.00333 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.005011 0.001800 NO RMS Displacement 0.001628 0.001200 NO Predicted change in Energy=-3.822673D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.512651 0.735637 0.318671 2 6 0 -1.374031 0.384019 -0.240397 3 6 0 -0.730072 -0.971660 -0.089322 4 6 0 0.689512 -0.869042 0.532873 5 6 0 1.664148 -0.192288 -0.399835 6 6 0 2.282532 0.943347 -0.152807 7 1 0 -2.927007 1.717309 0.188380 8 1 0 -0.830735 1.091103 -0.840936 9 1 0 1.839445 -0.703155 -1.331929 10 1 0 2.132959 1.481110 0.765298 11 1 0 2.965652 1.380806 -0.855854 12 1 0 -3.080176 0.057047 0.929124 13 1 0 -0.649091 -1.449926 -1.062266 14 1 0 -1.350747 -1.604610 0.535155 15 1 0 0.629341 -0.328594 1.470160 16 1 0 1.043865 -1.873350 0.749020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316301 0.000000 3 C 2.501782 1.508434 0.000000 4 C 3.588137 2.535018 1.553343 0.000000 5 C 4.338542 3.096463 2.536953 1.509258 0.000000 6 C 4.822781 3.700131 3.570303 2.508510 1.316467 7 H 1.073475 2.091231 3.483418 4.459495 5.007122 8 H 2.073617 1.075075 2.197738 2.835608 2.840089 9 H 4.871893 3.563680 2.866807 2.197124 1.077271 10 H 4.726192 3.809725 3.865669 2.767811 2.092266 11 H 5.639819 4.495022 4.447476 3.488724 2.092006 12 H 1.074812 2.094187 2.760156 3.901948 4.933245 13 H 3.186931 2.136436 1.087160 2.161886 2.715059 14 H 2.621763 2.134635 1.084359 2.168807 3.458100 15 H 3.511500 2.728978 2.166454 1.083610 2.141562 16 H 4.431797 3.452663 2.159332 1.086701 2.128518 6 7 8 9 10 6 C 0.000000 7 H 5.277758 0.000000 8 H 3.191831 2.417847 0.000000 9 H 2.073071 5.557792 3.254274 0.000000 10 H 1.074467 5.098223 3.393461 3.042290 0.000000 11 H 1.073451 5.993921 3.807454 2.416171 1.825260 12 H 5.542088 1.824454 3.043414 5.467443 5.406622 13 H 3.892208 4.096876 2.557109 2.612125 4.435173 14 H 4.490667 3.693237 3.070979 3.804728 4.659489 15 H 2.642895 4.298406 3.080346 3.075118 2.456160 16 H 3.206457 5.382841 3.850983 2.516477 3.526867 11 12 13 14 15 11 H 0.000000 12 H 6.441313 0.000000 13 H 4.595869 3.485222 0.000000 14 H 5.429449 2.430481 1.751572 0.000000 15 H 3.713588 3.768548 3.050403 2.534404 0.000000 16 H 4.105900 4.557037 2.515183 2.419117 1.754464 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.537869 -0.683508 0.181372 2 6 0 1.352436 -0.402295 -0.316940 3 6 0 0.702904 0.958047 -0.262601 4 6 0 -0.659644 0.916548 0.482124 5 6 0 -1.696841 0.135398 -0.287217 6 6 0 -2.276176 -0.969580 0.132881 7 1 0 2.954738 -1.671161 0.125613 8 1 0 0.772590 -1.174449 -0.789531 9 1 0 -1.954977 0.539265 -1.251981 10 1 0 -2.044414 -1.401870 1.088857 11 1 0 -3.007704 -1.485878 -0.459235 12 1 0 3.143090 0.061561 0.664902 13 1 0 0.535917 1.325546 -1.272044 14 1 0 1.362911 1.659608 0.235433 15 1 0 -0.515378 0.483192 1.464774 16 1 0 -1.010062 1.936519 0.615496 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0080717 1.9301036 1.6595291 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6630285538 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Chair and Boat TS\f) IRC boat from e\IRC boat 74 optim.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000142 0.000022 0.000025 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=4722955. 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) = -231.692661195 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019282 -0.000005160 -0.000010383 2 6 -0.000011434 -0.000012038 0.000005389 3 6 0.000053543 -0.000000440 -0.000006632 4 6 -0.000046171 0.000019751 -0.000016975 5 6 0.000012764 -0.000040986 -0.000013335 6 6 0.000002338 -0.000005058 0.000019462 7 1 -0.000001837 0.000006240 0.000001812 8 1 0.000006528 -0.000000894 0.000006759 9 1 0.000000118 0.000011216 0.000001225 10 1 -0.000007456 0.000003744 -0.000003211 11 1 -0.000003122 0.000002534 0.000000682 12 1 0.000006956 0.000009434 0.000009037 13 1 -0.000012144 -0.000004333 -0.000008722 14 1 0.000006472 0.000007312 0.000008187 15 1 0.000006754 0.000007799 0.000010523 16 1 0.000005975 0.000000877 -0.000003818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053543 RMS 0.000014587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040690 RMS 0.000010902 Search for a local minimum. Step number 5 out of a maximum of 78 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 1 2 3 4 5 DE= -3.63D-07 DEPred=-3.82D-07 R= 9.51D-01 Trust test= 9.51D-01 RLast= 7.02D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00211 0.00357 0.00647 0.01717 0.01795 Eigenvalues --- 0.03184 0.03194 0.03208 0.03451 0.04242 Eigenvalues --- 0.05104 0.05437 0.05520 0.09130 0.09285 Eigenvalues --- 0.12417 0.12792 0.15884 0.15992 0.16000 Eigenvalues --- 0.16001 0.16004 0.16120 0.20504 0.22086 Eigenvalues --- 0.22401 0.23564 0.27495 0.31539 0.31993 Eigenvalues --- 0.35222 0.35324 0.35497 0.36078 0.36332 Eigenvalues --- 0.36662 0.36683 0.36795 0.36813 0.37042 Eigenvalues --- 0.62848 0.63478 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.99248735D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.08147 -0.03880 -0.10628 0.04609 0.01752 Iteration 1 RMS(Cart)= 0.00034184 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48745 0.00002 -0.00002 0.00004 0.00002 2.48746 R2 2.02857 0.00001 0.00000 0.00002 0.00002 2.02859 R3 2.03110 0.00000 0.00000 -0.00001 -0.00001 2.03109 R4 2.85053 0.00000 0.00003 -0.00001 0.00002 2.85054 R5 2.03160 0.00000 -0.00003 0.00004 0.00001 2.03161 R6 2.93539 -0.00003 -0.00002 -0.00011 -0.00013 2.93527 R7 2.05443 0.00001 0.00001 -0.00001 0.00000 2.05444 R8 2.04914 0.00000 0.00000 0.00001 0.00001 2.04915 R9 2.85208 -0.00001 0.00002 -0.00005 -0.00003 2.85205 R10 2.04773 0.00001 0.00002 0.00002 0.00004 2.04776 R11 2.05357 0.00000 -0.00001 0.00002 0.00000 2.05357 R12 2.48776 0.00000 0.00000 0.00001 0.00001 2.48777 R13 2.03575 -0.00001 0.00001 -0.00003 -0.00002 2.03572 R14 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R15 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 A1 2.12542 0.00000 -0.00003 0.00001 -0.00002 2.12540 A2 2.12860 0.00000 0.00003 0.00001 0.00004 2.12864 A3 2.02916 0.00000 0.00000 -0.00002 -0.00002 2.02915 A4 2.17343 0.00002 0.00009 -0.00001 0.00008 2.17351 A5 2.09290 -0.00001 -0.00004 0.00002 -0.00003 2.09287 A6 2.01674 -0.00001 -0.00004 -0.00001 -0.00005 2.01668 A7 1.95076 0.00001 0.00001 0.00004 0.00005 1.95081 A8 1.91510 -0.00001 0.00008 -0.00012 -0.00003 1.91507 A9 1.91550 0.00000 -0.00007 0.00001 -0.00006 1.91544 A10 1.89596 0.00001 0.00016 0.00003 0.00020 1.89615 A11 1.90814 -0.00001 -0.00017 0.00000 -0.00017 1.90798 A12 1.87679 0.00000 -0.00002 0.00003 0.00001 1.87680 A13 1.95223 0.00003 0.00015 0.00008 0.00023 1.95246 A14 1.90569 0.00000 -0.00008 0.00007 -0.00001 1.90568 A15 1.89296 -0.00001 0.00001 -0.00002 -0.00001 1.89295 A16 1.92491 -0.00001 -0.00002 -0.00007 -0.00010 1.92481 A17 1.90366 -0.00002 -0.00003 -0.00006 -0.00009 1.90357 A18 1.88283 0.00000 -0.00003 0.00000 -0.00002 1.88281 A19 2.18240 -0.00004 -0.00009 -0.00012 -0.00022 2.18219 A20 2.01213 0.00003 0.00007 0.00009 0.00017 2.01230 A21 2.08864 0.00001 0.00002 0.00003 0.00005 2.08868 A22 2.12550 0.00000 -0.00001 -0.00001 -0.00003 2.12548 A23 2.12654 0.00000 0.00001 0.00002 0.00003 2.12657 A24 2.03114 0.00000 0.00000 -0.00001 -0.00001 2.03113 D1 3.13181 0.00000 0.00010 -0.00028 -0.00018 3.13162 D2 0.00715 0.00000 0.00018 -0.00024 -0.00007 0.00708 D3 -0.01156 0.00001 0.00007 0.00016 0.00023 -0.01133 D4 -3.13622 0.00001 0.00015 0.00020 0.00035 -3.13587 D5 -2.10953 0.00001 0.00040 -0.00007 0.00032 -2.10921 D6 2.06924 -0.00001 0.00013 -0.00006 0.00007 2.06930 D7 0.01054 0.00000 0.00014 -0.00003 0.00011 0.01065 D8 1.01579 0.00001 0.00032 -0.00010 0.00021 1.01600 D9 -1.08862 -0.00001 0.00005 -0.00009 -0.00005 -1.08867 D10 3.13586 0.00000 0.00006 -0.00006 -0.00001 3.13586 D11 -1.18134 -0.00001 -0.00001 -0.00004 -0.00006 -1.18139 D12 0.95416 0.00000 0.00000 -0.00004 -0.00004 0.95412 D13 3.00165 0.00000 -0.00007 0.00000 -0.00008 3.00157 D14 0.93420 0.00000 0.00021 -0.00014 0.00007 0.93427 D15 3.06970 0.00000 0.00022 -0.00013 0.00009 3.06979 D16 -1.16600 0.00000 0.00015 -0.00010 0.00005 -1.16595 D17 2.97753 0.00000 0.00018 -0.00009 0.00010 2.97763 D18 -1.17016 0.00000 0.00020 -0.00008 0.00012 -1.17004 D19 0.87733 0.00000 0.00012 -0.00004 0.00008 0.87741 D20 2.04604 0.00000 -0.00014 -0.00014 -0.00028 2.04576 D21 -1.08990 0.00000 -0.00015 0.00000 -0.00015 -1.09004 D22 -0.07843 -0.00001 -0.00012 -0.00023 -0.00035 -0.07878 D23 3.06882 -0.00001 -0.00013 -0.00009 -0.00022 3.06860 D24 -2.14320 0.00000 -0.00005 -0.00016 -0.00021 -2.14341 D25 1.00405 0.00001 -0.00006 -0.00001 -0.00008 1.00397 D26 0.00598 -0.00001 0.00000 -0.00019 -0.00018 0.00580 D27 -3.13903 0.00000 -0.00001 0.00014 0.00013 -3.13890 D28 -3.14149 -0.00001 0.00002 -0.00034 -0.00032 3.14137 D29 -0.00333 0.00000 0.00000 -0.00001 0.00000 -0.00333 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001347 0.001800 YES RMS Displacement 0.000342 0.001200 YES Predicted change in Energy=-2.847086D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3163 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0735 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0748 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5084 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0751 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5533 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0872 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0844 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5093 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0836 -DE/DX = 0.0 ! ! R11 R(4,16) 1.0867 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3165 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0773 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0745 -DE/DX = 0.0 ! ! R15 R(6,11) 1.0735 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.7776 -DE/DX = 0.0 ! ! A2 A(2,1,12) 121.9598 -DE/DX = 0.0 ! ! A3 A(7,1,12) 116.2626 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.5286 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.9143 -DE/DX = 0.0 ! ! A6 A(3,2,8) 115.5507 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7704 -DE/DX = 0.0 ! ! A8 A(2,3,13) 109.7271 -DE/DX = 0.0 ! ! A9 A(2,3,14) 109.7502 -DE/DX = 0.0 ! ! A10 A(4,3,13) 108.6302 -DE/DX = 0.0 ! ! A11 A(4,3,14) 109.3286 -DE/DX = 0.0 ! ! A12 A(13,3,14) 107.5322 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.8544 -DE/DX = 0.0 ! ! A14 A(3,4,15) 109.1879 -DE/DX = 0.0 ! ! A15 A(3,4,16) 108.4586 -DE/DX = 0.0 ! ! A16 A(5,4,15) 110.2893 -DE/DX = 0.0 ! ! A17 A(5,4,16) 109.0716 -DE/DX = 0.0 ! ! A18 A(15,4,16) 107.8783 -DE/DX = 0.0 ! ! A19 A(4,5,6) 125.0425 -DE/DX = 0.0 ! ! A20 A(4,5,9) 115.2867 -DE/DX = 0.0 ! ! A21 A(6,5,9) 119.67 -DE/DX = 0.0 ! ! A22 A(5,6,10) 121.7822 -DE/DX = 0.0 ! ! A23 A(5,6,11) 121.8418 -DE/DX = 0.0 ! ! A24 A(10,6,11) 116.3757 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 179.4393 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 0.4095 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -0.6624 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) -179.6922 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -120.8674 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) 118.5586 -DE/DX = 0.0 ! ! D7 D(1,2,3,14) 0.6039 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) 58.2005 -DE/DX = 0.0 ! ! D9 D(8,2,3,13) -62.3735 -DE/DX = 0.0 ! ! D10 D(8,2,3,14) 179.6718 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -67.6857 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) 54.6692 -DE/DX = 0.0 ! ! D13 D(2,3,4,16) 171.9817 -DE/DX = 0.0 ! ! D14 D(13,3,4,5) 53.526 -DE/DX = 0.0 ! ! D15 D(13,3,4,15) 175.8808 -DE/DX = 0.0 ! ! D16 D(13,3,4,16) -66.8067 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) 170.5997 -DE/DX = 0.0 ! ! D18 D(14,3,4,15) -67.0454 -DE/DX = 0.0 ! ! D19 D(14,3,4,16) 50.2671 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 117.2295 -DE/DX = 0.0 ! ! D21 D(3,4,5,9) -62.4464 -DE/DX = 0.0 ! ! D22 D(15,4,5,6) -4.4938 -DE/DX = 0.0 ! ! D23 D(15,4,5,9) 175.8303 -DE/DX = 0.0 ! ! D24 D(16,4,5,6) -122.7963 -DE/DX = 0.0 ! ! D25 D(16,4,5,9) 57.5277 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) 0.3428 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) -179.8533 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) 180.0056 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) -0.1905 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.512651 0.735637 0.318671 2 6 0 -1.374031 0.384019 -0.240397 3 6 0 -0.730072 -0.971660 -0.089322 4 6 0 0.689512 -0.869042 0.532873 5 6 0 1.664148 -0.192288 -0.399835 6 6 0 2.282532 0.943347 -0.152807 7 1 0 -2.927007 1.717309 0.188380 8 1 0 -0.830735 1.091103 -0.840936 9 1 0 1.839445 -0.703155 -1.331929 10 1 0 2.132959 1.481110 0.765298 11 1 0 2.965652 1.380806 -0.855854 12 1 0 -3.080176 0.057047 0.929124 13 1 0 -0.649091 -1.449926 -1.062266 14 1 0 -1.350747 -1.604610 0.535155 15 1 0 0.629341 -0.328594 1.470160 16 1 0 1.043865 -1.873350 0.749020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316301 0.000000 3 C 2.501782 1.508434 0.000000 4 C 3.588137 2.535018 1.553343 0.000000 5 C 4.338542 3.096463 2.536953 1.509258 0.000000 6 C 4.822781 3.700131 3.570303 2.508510 1.316467 7 H 1.073475 2.091231 3.483418 4.459495 5.007122 8 H 2.073617 1.075075 2.197738 2.835608 2.840089 9 H 4.871893 3.563680 2.866807 2.197124 1.077271 10 H 4.726192 3.809725 3.865669 2.767811 2.092266 11 H 5.639819 4.495022 4.447476 3.488724 2.092006 12 H 1.074812 2.094187 2.760156 3.901948 4.933245 13 H 3.186931 2.136436 1.087160 2.161886 2.715059 14 H 2.621763 2.134635 1.084359 2.168807 3.458100 15 H 3.511500 2.728978 2.166454 1.083610 2.141562 16 H 4.431797 3.452663 2.159332 1.086701 2.128518 6 7 8 9 10 6 C 0.000000 7 H 5.277758 0.000000 8 H 3.191831 2.417847 0.000000 9 H 2.073071 5.557792 3.254274 0.000000 10 H 1.074467 5.098223 3.393461 3.042290 0.000000 11 H 1.073451 5.993921 3.807454 2.416171 1.825260 12 H 5.542088 1.824454 3.043414 5.467443 5.406622 13 H 3.892208 4.096876 2.557109 2.612125 4.435173 14 H 4.490667 3.693237 3.070979 3.804728 4.659489 15 H 2.642895 4.298406 3.080346 3.075118 2.456160 16 H 3.206457 5.382841 3.850983 2.516477 3.526867 11 12 13 14 15 11 H 0.000000 12 H 6.441313 0.000000 13 H 4.595869 3.485222 0.000000 14 H 5.429449 2.430481 1.751572 0.000000 15 H 3.713588 3.768548 3.050403 2.534404 0.000000 16 H 4.105900 4.557037 2.515183 2.419117 1.754464 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.537869 -0.683508 0.181372 2 6 0 1.352436 -0.402295 -0.316940 3 6 0 0.702904 0.958047 -0.262601 4 6 0 -0.659644 0.916548 0.482124 5 6 0 -1.696841 0.135398 -0.287217 6 6 0 -2.276176 -0.969580 0.132881 7 1 0 2.954738 -1.671161 0.125613 8 1 0 0.772590 -1.174449 -0.789531 9 1 0 -1.954977 0.539265 -1.251981 10 1 0 -2.044414 -1.401870 1.088857 11 1 0 -3.007704 -1.485878 -0.459235 12 1 0 3.143090 0.061561 0.664902 13 1 0 0.535917 1.325546 -1.272044 14 1 0 1.362911 1.659608 0.235433 15 1 0 -0.515378 0.483192 1.464774 16 1 0 -1.010062 1.936519 0.615496 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0080717 1.9301036 1.6595291 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17353 -11.16858 -11.16831 -11.16781 -11.15878 Alpha occ. eigenvalues -- -11.15411 -1.09975 -1.04993 -0.97707 -0.86554 Alpha occ. eigenvalues -- -0.76629 -0.74785 -0.65285 -0.63719 -0.60049 Alpha occ. eigenvalues -- -0.59747 -0.54804 -0.52245 -0.50760 -0.47399 Alpha occ. eigenvalues -- -0.46480 -0.36990 -0.35245 Alpha virt. eigenvalues -- 0.18423 0.19629 0.29149 0.30100 0.30627 Alpha virt. eigenvalues -- 0.30957 0.33291 0.35808 0.36383 0.37592 Alpha virt. eigenvalues -- 0.38116 0.38941 0.43547 0.50524 0.52540 Alpha virt. eigenvalues -- 0.59831 0.60601 0.86676 0.87430 0.94277 Alpha virt. eigenvalues -- 0.95009 0.96971 1.01302 1.02699 1.04078 Alpha virt. eigenvalues -- 1.08674 1.10365 1.11576 1.11996 1.14076 Alpha virt. eigenvalues -- 1.17223 1.19477 1.29576 1.31552 1.34792 Alpha virt. eigenvalues -- 1.34972 1.38377 1.40008 1.40321 1.43620 Alpha virt. eigenvalues -- 1.44693 1.53752 1.59658 1.63884 1.66022 Alpha virt. eigenvalues -- 1.73926 1.77060 2.01326 2.08157 2.33004 Alpha virt. eigenvalues -- 2.48418 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195741 0.544557 -0.080379 0.000540 0.000198 0.000054 2 C 0.544557 5.290739 0.265654 -0.090465 -0.000170 0.000108 3 C -0.080379 0.265654 5.462604 0.248902 -0.091503 0.000614 4 C 0.000540 -0.090465 0.248902 5.455919 0.270152 -0.078854 5 C 0.000198 -0.000170 -0.091503 0.270152 5.288855 0.542002 6 C 0.000054 0.000108 0.000614 -0.078854 0.542002 5.195620 7 H 0.396779 -0.051774 0.002671 -0.000070 0.000001 0.000000 8 H -0.038962 0.394986 -0.039522 -0.001729 0.004262 0.001674 9 H 0.000000 0.000155 0.000035 -0.040652 0.397752 -0.041064 10 H 0.000004 0.000066 0.000001 -0.001784 -0.054375 0.399402 11 H 0.000000 0.000002 -0.000071 0.002578 -0.051583 0.396000 12 H 0.399802 -0.054824 -0.001840 0.000012 -0.000001 0.000000 13 H 0.000664 -0.048376 0.383733 -0.048735 -0.001456 0.000181 14 H 0.001973 -0.050597 0.393974 -0.037485 0.003524 -0.000048 15 H 0.000863 -0.000312 -0.041337 0.388715 -0.048845 0.001850 16 H -0.000026 0.004084 -0.044828 0.386852 -0.048683 0.001057 7 8 9 10 11 12 1 C 0.396779 -0.038962 0.000000 0.000004 0.000000 0.399802 2 C -0.051774 0.394986 0.000155 0.000066 0.000002 -0.054824 3 C 0.002671 -0.039522 0.000035 0.000001 -0.000071 -0.001840 4 C -0.000070 -0.001729 -0.040652 -0.001784 0.002578 0.000012 5 C 0.000001 0.004262 0.397752 -0.054375 -0.051583 -0.000001 6 C 0.000000 0.001674 -0.041064 0.399402 0.396000 0.000000 7 H 0.467842 -0.001940 0.000000 0.000000 0.000000 -0.021971 8 H -0.001940 0.441845 0.000078 0.000050 0.000035 0.002189 9 H 0.000000 0.000078 0.460444 0.002299 -0.002097 0.000000 10 H 0.000000 0.000050 0.002299 0.464953 -0.021368 0.000000 11 H 0.000000 0.000035 -0.002097 -0.021368 0.466340 0.000000 12 H -0.021971 0.002189 0.000000 0.000000 0.000000 0.472548 13 H -0.000066 -0.000047 0.001983 0.000006 0.000000 0.000083 14 H 0.000058 0.002172 -0.000037 0.000000 0.000001 0.002396 15 H -0.000011 0.000339 0.002209 0.002246 0.000054 0.000046 16 H 0.000001 0.000021 -0.000653 0.000055 -0.000063 -0.000001 13 14 15 16 1 C 0.000664 0.001973 0.000863 -0.000026 2 C -0.048376 -0.050597 -0.000312 0.004084 3 C 0.383733 0.393974 -0.041337 -0.044828 4 C -0.048735 -0.037485 0.388715 0.386852 5 C -0.001456 0.003524 -0.048845 -0.048683 6 C 0.000181 -0.000048 0.001850 0.001057 7 H -0.000066 0.000058 -0.000011 0.000001 8 H -0.000047 0.002172 0.000339 0.000021 9 H 0.001983 -0.000037 0.002209 -0.000653 10 H 0.000006 0.000000 0.002246 0.000055 11 H 0.000000 0.000001 0.000054 -0.000063 12 H 0.000083 0.002396 0.000046 -0.000001 13 H 0.514294 -0.023286 0.003158 -0.000457 14 H -0.023286 0.491631 -0.000744 -0.002190 15 H 0.003158 -0.000744 0.489412 -0.021917 16 H -0.000457 -0.002190 -0.021917 0.503795 Mulliken charges: 1 1 C -0.421808 2 C -0.203833 3 C -0.458707 4 C -0.453896 5 C -0.210129 6 C -0.418597 7 H 0.208479 8 H 0.234551 9 H 0.219548 10 H 0.208446 11 H 0.210173 12 H 0.201563 13 H 0.218322 14 H 0.218660 15 H 0.224274 16 H 0.222954 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011766 2 C 0.030717 3 C -0.021725 4 C -0.006668 5 C 0.009419 6 C 0.000023 Electronic spatial extent (au): = 772.0551 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1588 Y= 0.2970 Z= -0.0518 Tot= 0.3407 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0481 YY= -37.4380 ZZ= -39.2192 XY= 0.8918 XZ= 2.0990 YZ= -0.1633 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1463 YY= 1.4638 ZZ= -0.3174 XY= 0.8918 XZ= 2.0990 YZ= -0.1633 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.7569 YYY= -0.4710 ZZZ= -0.0855 XYY= 0.1327 XXY= -4.9268 XXZ= 1.0541 XZZ= -4.0120 YZZ= 0.8146 YYZ= 0.1331 XYZ= 1.8082 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.8521 YYYY= -212.8828 ZZZZ= -89.9982 XXXY= 11.2453 XXXZ= 30.2635 YYYX= -2.8086 YYYZ= 1.4239 ZZZX= 2.5727 ZZZY= -2.9704 XXYY= -148.5335 XXZZ= -145.8820 YYZZ= -50.9599 XXYZ= 1.2965 YYXZ= -0.0202 ZZXY= 3.3580 N-N= 2.176630285538D+02 E-N=-9.735427449727D+02 KE= 2.312809520831D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP89|FOpt|RHF|3-21G|C6H10|IR511|02-Dec-201 3|0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,-2.5 126510843,0.7356370282,0.3186711545|C,-1.3740311593,0.3840189277,-0.24 03967961|C,-0.7300717428,-0.9716603708,-0.0893218261|C,0.689511644,-0. 8690421633,0.5328734003|C,1.6641484086,-0.1922878285,-0.399835326|C,2. 2825319398,0.9433465072,-0.1528073588|H,-2.9270072854,1.7173094648,0.1 883798872|H,-0.830735284,1.0911029641,-0.8409364421|H,1.8394447824,-0. 7031550587,-1.3319294517|H,2.1329585232,1.4811100862,0.7652979501|H,2. 9656516103,1.3808058792,-0.8558541887|H,-3.0801757017,0.0570470369,0.9 291236231|H,-0.6490911114,-1.4499255151,-1.0622660954|H,-1.3507474352, -1.6046100513,0.5351551258|H,0.6293414481,-0.3285936157,1.470160091|H, 1.0438651079,-1.8733499508,0.7490202228||Version=EM64W-G09RevD.01|Stat e=1-A|HF=-231.6926612|RMSD=6.253e-009|RMSF=1.459e-005|Dipole=0.0598924 ,-0.1192912,-0.0123745|Quadrupole=-1.0969941,1.0839288,0.0130653,0.514 9583,-1.5544979,-0.0436962|PG=C01 [X(C6H10)]||@ OPTIMIST - A PESSIMIST WHO LACKS EXPERIENCE Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 02 20:54:04 2013.