Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10108. 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 08-Dec-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\TS Act ivation Energies\Chair TS_6-31.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 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; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-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 0.13798 1.42902 0.10814 H 0.19041 1.93461 1.05634 C -1.11204 1.05099 -0.36577 H -1.98981 1.51246 0.05177 H -1.21491 0.78026 -1.40024 C 1.28919 0.82002 -0.37545 H 1.33005 0.53594 -1.41067 H 2.2421 1.10577 0.03452 C -0.13798 -1.42902 -0.10814 H -0.19041 -1.93461 -1.05634 C 1.11204 -1.05099 0.36577 H 1.98981 -1.51246 -0.05177 H 1.21491 -0.78026 1.40024 C -1.28919 -0.82002 0.37545 H -1.33005 -0.53594 1.41067 H -2.2421 -1.10577 -0.03452 Add virtual bond connecting atoms C11 and C6 Dist= 3.82D+00. Add virtual bond connecting atoms C14 and C3 Dist= 3.82D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 estimate D2E/DX2 ! ! R2 R(1,3) 1.3893 estimate D2E/DX2 ! ! R3 R(1,6) 1.3893 estimate D2E/DX2 ! ! R4 R(3,4) 1.076 estimate D2E/DX2 ! ! R5 R(3,5) 1.0742 estimate D2E/DX2 ! ! R6 R(3,14) 2.0203 estimate D2E/DX2 ! ! R7 R(6,7) 1.0743 estimate D2E/DX2 ! ! R8 R(6,8) 1.076 estimate D2E/DX2 ! ! R9 R(6,11) 2.0203 estimate D2E/DX2 ! ! R10 R(9,10) 1.0759 estimate D2E/DX2 ! ! R11 R(9,11) 1.3893 estimate D2E/DX2 ! ! R12 R(9,14) 1.3893 estimate D2E/DX2 ! ! R13 R(11,12) 1.076 estimate D2E/DX2 ! ! R14 R(11,13) 1.0742 estimate D2E/DX2 ! ! R15 R(14,15) 1.0743 estimate D2E/DX2 ! ! R16 R(14,16) 1.076 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.1889 estimate D2E/DX2 ! ! A2 A(2,1,6) 118.191 estimate D2E/DX2 ! ! A3 A(3,1,6) 120.5023 estimate D2E/DX2 ! ! A4 A(1,3,4) 119.008 estimate D2E/DX2 ! ! A5 A(1,3,5) 118.8967 estimate D2E/DX2 ! ! A6 A(1,3,14) 101.8732 estimate D2E/DX2 ! ! A7 A(4,3,5) 113.8066 estimate D2E/DX2 ! ! A8 A(4,3,14) 100.5613 estimate D2E/DX2 ! ! A9 A(5,3,14) 96.4024 estimate D2E/DX2 ! ! A10 A(1,6,7) 118.8735 estimate D2E/DX2 ! ! A11 A(1,6,8) 119.0005 estimate D2E/DX2 ! ! A12 A(1,6,11) 101.8648 estimate D2E/DX2 ! ! A13 A(7,6,8) 113.8102 estimate D2E/DX2 ! ! A14 A(7,6,11) 96.4301 estimate D2E/DX2 ! ! A15 A(8,6,11) 100.5921 estimate D2E/DX2 ! ! A16 A(10,9,11) 118.1889 estimate D2E/DX2 ! ! A17 A(10,9,14) 118.191 estimate D2E/DX2 ! ! A18 A(11,9,14) 120.5023 estimate D2E/DX2 ! ! A19 A(6,11,9) 101.8732 estimate D2E/DX2 ! ! A20 A(6,11,12) 100.5613 estimate D2E/DX2 ! ! A21 A(6,11,13) 96.4024 estimate D2E/DX2 ! ! A22 A(9,11,12) 119.008 estimate D2E/DX2 ! ! A23 A(9,11,13) 118.8967 estimate D2E/DX2 ! ! A24 A(12,11,13) 113.8066 estimate D2E/DX2 ! ! A25 A(3,14,9) 101.8648 estimate D2E/DX2 ! ! A26 A(3,14,15) 96.4301 estimate D2E/DX2 ! ! A27 A(3,14,16) 100.5921 estimate D2E/DX2 ! ! A28 A(9,14,15) 118.8735 estimate D2E/DX2 ! ! A29 A(9,14,16) 119.0005 estimate D2E/DX2 ! ! A30 A(15,14,16) 113.8102 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 18.0551 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 164.4887 estimate D2E/DX2 ! ! D3 D(2,1,3,14) -91.2586 estimate D2E/DX2 ! ! D4 D(6,1,3,4) 177.7399 estimate D2E/DX2 ! ! D5 D(6,1,3,5) -35.8265 estimate D2E/DX2 ! ! D6 D(6,1,3,14) 68.4262 estimate D2E/DX2 ! ! D7 D(2,1,6,7) -164.4651 estimate D2E/DX2 ! ! D8 D(2,1,6,8) -18.0798 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 91.2626 estimate D2E/DX2 ! ! D10 D(3,1,6,7) 35.8506 estimate D2E/DX2 ! ! D11 D(3,1,6,8) -177.7642 estimate D2E/DX2 ! ! D12 D(3,1,6,11) -68.4218 estimate D2E/DX2 ! ! D13 D(1,3,14,9) -54.9589 estimate D2E/DX2 ! ! D14 D(1,3,14,15) 66.3881 estimate D2E/DX2 ! ! D15 D(1,3,14,16) -177.8659 estimate D2E/DX2 ! ! D16 D(4,3,14,9) -177.8655 estimate D2E/DX2 ! ! D17 D(4,3,14,15) -56.5185 estimate D2E/DX2 ! ! D18 D(4,3,14,16) 59.2275 estimate D2E/DX2 ! ! D19 D(5,3,14,9) 66.4061 estimate D2E/DX2 ! ! D20 D(5,3,14,15) -172.2469 estimate D2E/DX2 ! ! D21 D(5,3,14,16) -56.5009 estimate D2E/DX2 ! ! D22 D(1,6,11,9) 54.9589 estimate D2E/DX2 ! ! D23 D(1,6,11,12) 177.8655 estimate D2E/DX2 ! ! D24 D(1,6,11,13) -66.4061 estimate D2E/DX2 ! ! D25 D(7,6,11,9) -66.3881 estimate D2E/DX2 ! ! D26 D(7,6,11,12) 56.5185 estimate D2E/DX2 ! ! D27 D(7,6,11,13) 172.2469 estimate D2E/DX2 ! ! D28 D(8,6,11,9) 177.8659 estimate D2E/DX2 ! ! D29 D(8,6,11,12) -59.2275 estimate D2E/DX2 ! ! D30 D(8,6,11,13) 56.5009 estimate D2E/DX2 ! ! D31 D(10,9,11,6) 91.2586 estimate D2E/DX2 ! ! D32 D(10,9,11,12) -18.0551 estimate D2E/DX2 ! ! D33 D(10,9,11,13) -164.4887 estimate D2E/DX2 ! ! D34 D(14,9,11,6) -68.4262 estimate D2E/DX2 ! ! D35 D(14,9,11,12) -177.7399 estimate D2E/DX2 ! ! D36 D(14,9,11,13) 35.8265 estimate D2E/DX2 ! ! D37 D(10,9,14,3) -91.2626 estimate D2E/DX2 ! ! D38 D(10,9,14,15) 164.4651 estimate D2E/DX2 ! ! D39 D(10,9,14,16) 18.0798 estimate D2E/DX2 ! ! D40 D(11,9,14,3) 68.4218 estimate D2E/DX2 ! ! D41 D(11,9,14,15) -35.8506 estimate D2E/DX2 ! ! D42 D(11,9,14,16) 177.7642 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.137979 1.429020 0.108139 2 1 0 0.190413 1.934612 1.056344 3 6 0 -1.112040 1.050989 -0.365775 4 1 0 -1.989811 1.512465 0.051767 5 1 0 -1.214907 0.780258 -1.400238 6 6 0 1.289192 0.820018 -0.375450 7 1 0 1.330051 0.535938 -1.410670 8 1 0 2.242101 1.105771 0.034518 9 6 0 -0.137979 -1.429020 -0.108139 10 1 0 -0.190413 -1.934612 -1.056344 11 6 0 1.112040 -1.050989 0.365775 12 1 0 1.989811 -1.512465 -0.051767 13 1 0 1.214907 -0.780258 1.400238 14 6 0 -1.289192 -0.820018 0.375450 15 1 0 -1.330051 -0.535938 1.410670 16 1 0 -2.242101 -1.105771 -0.034518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075856 0.000000 3 C 1.389262 2.121225 0.000000 4 H 2.130172 2.437368 1.076003 0.000000 5 H 2.127532 3.056510 1.074240 1.801366 0.000000 6 C 1.389256 2.121243 2.412335 3.378440 2.705972 7 H 2.127302 3.056342 2.705715 3.756835 2.556680 8 H 2.130080 2.437320 3.378388 4.251444 3.757045 9 C 2.879465 3.574616 2.676867 3.479537 2.776725 10 H 3.574616 4.424858 3.200015 4.043276 2.922049 11 C 2.676867 3.200015 3.146429 4.036258 3.447746 12 H 3.479537 4.043276 4.036258 4.999830 4.164753 13 H 2.776725 2.922049 3.447746 4.164753 4.022670 14 C 2.677021 3.200130 2.020263 2.456850 2.391541 15 H 2.777185 2.922494 2.391991 2.545163 3.105935 16 H 3.479985 4.043641 2.457312 2.631777 2.545078 6 7 8 9 10 6 C 0.000000 7 H 1.074268 0.000000 8 H 1.075995 1.801420 0.000000 9 C 2.677021 2.777185 3.479985 0.000000 10 H 3.200130 2.922494 4.043641 1.075856 0.000000 11 C 2.020263 2.391991 2.457312 1.389262 2.121225 12 H 2.456850 2.545163 2.631777 2.130172 2.437368 13 H 2.391541 3.105935 2.545078 2.127532 3.056510 14 C 3.146686 3.448083 4.036698 1.389256 2.121243 15 H 3.448083 4.023061 4.165246 2.127302 3.056342 16 H 4.036698 4.165246 5.000376 2.130080 2.437320 11 12 13 14 15 11 C 0.000000 12 H 1.076003 0.000000 13 H 1.074240 1.801366 0.000000 14 C 2.412335 3.378440 2.705972 0.000000 15 H 2.705715 3.756835 2.556680 1.074268 0.000000 16 H 3.378388 4.251444 3.757045 1.075995 1.801420 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.137979 1.429020 0.108139 2 1 0 0.190413 1.934612 1.056344 3 6 0 -1.112040 1.050989 -0.365775 4 1 0 -1.989811 1.512465 0.051767 5 1 0 -1.214907 0.780258 -1.400238 6 6 0 1.289192 0.820018 -0.375450 7 1 0 1.330051 0.535938 -1.410670 8 1 0 2.242101 1.105771 0.034518 9 6 0 -0.137979 -1.429020 -0.108139 10 1 0 -0.190413 -1.934612 -1.056344 11 6 0 1.112040 -1.050989 0.365775 12 1 0 1.989811 -1.512465 -0.051767 13 1 0 1.214907 -0.780258 1.400238 14 6 0 -1.289192 -0.820018 0.375450 15 1 0 -1.330051 -0.535938 1.410670 16 1 0 -2.242101 -1.105771 -0.034518 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909548 4.0335277 2.4714644 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7588545080 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.86D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.554420269 A.U. after 11 cycles NFock= 11 Conv=0.80D-08 -V/T= 2.0088 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18064 -10.18063 -10.18062 -10.18062 -10.16428 Alpha occ. eigenvalues -- -10.16428 -0.80946 -0.75412 -0.69868 -0.63358 Alpha occ. eigenvalues -- -0.55684 -0.54557 -0.47459 -0.45425 -0.43563 Alpha occ. eigenvalues -- -0.40539 -0.37425 -0.36274 -0.35926 -0.35145 Alpha occ. eigenvalues -- -0.33793 -0.25145 -0.19864 Alpha virt. eigenvalues -- 0.00311 0.05044 0.11106 0.11486 0.13347 Alpha virt. eigenvalues -- 0.14423 0.15292 0.15850 0.19328 0.19532 Alpha virt. eigenvalues -- 0.20365 0.20555 0.22948 0.31504 0.32013 Alpha virt. eigenvalues -- 0.36215 0.36525 0.50415 0.50727 0.51344 Alpha virt. eigenvalues -- 0.52544 0.57457 0.57528 0.60767 0.63219 Alpha virt. eigenvalues -- 0.63410 0.65704 0.67292 0.73338 0.75335 Alpha virt. eigenvalues -- 0.80032 0.81747 0.82569 0.85339 0.87112 Alpha virt. eigenvalues -- 0.87616 0.88489 0.91303 0.95034 0.95383 Alpha virt. eigenvalues -- 0.96018 0.97172 0.99106 1.07659 1.17190 Alpha virt. eigenvalues -- 1.18944 1.22714 1.23588 1.38008 1.39791 Alpha virt. eigenvalues -- 1.41890 1.54298 1.56240 1.56327 1.73333 Alpha virt. eigenvalues -- 1.74426 1.74773 1.79721 1.81783 1.90171 Alpha virt. eigenvalues -- 1.99378 2.02591 2.04825 2.07416 2.08771 Alpha virt. eigenvalues -- 2.10252 2.24495 2.27055 2.27312 2.27766 Alpha virt. eigenvalues -- 2.30196 2.30995 2.33061 2.50894 2.54257 Alpha virt. eigenvalues -- 2.60304 2.60533 2.77896 2.81347 2.86806 Alpha virt. eigenvalues -- 2.89752 4.17393 4.27039 4.28234 4.41841 Alpha virt. eigenvalues -- 4.42271 4.51019 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.786210 0.379944 0.566649 -0.028268 -0.033433 0.566619 2 H 0.379944 0.617835 -0.054899 -0.007559 0.005996 -0.054917 3 C 0.566649 -0.054899 5.088332 0.362193 0.377058 -0.046248 4 H -0.028268 -0.007559 0.362193 0.574655 -0.042452 0.005825 5 H -0.033433 0.005996 0.377058 -0.042452 0.571777 -0.009263 6 C 0.566619 -0.054917 -0.046248 0.005825 -0.009263 5.088384 7 H -0.033446 0.005997 -0.009267 -0.000096 0.005314 0.377054 8 H -0.028277 -0.007560 0.005826 -0.000231 -0.000096 0.362193 9 C -0.052384 -0.000373 -0.038331 0.001940 -0.006991 -0.038321 10 H -0.000373 0.000027 -0.001121 -0.000045 0.001550 -0.001122 11 C -0.038331 -0.001121 -0.023406 0.000596 -0.000204 0.137419 12 H 0.001940 -0.000045 0.000596 -0.000002 -0.000045 -0.008711 13 H -0.006991 0.001550 -0.000204 -0.000045 0.000080 -0.020661 14 C -0.038321 -0.001122 0.137419 -0.008711 -0.020661 -0.023386 15 H -0.006987 0.001549 -0.020642 -0.002032 0.002262 -0.000204 16 H 0.001940 -0.000045 -0.008707 -0.000769 -0.002031 0.000595 7 8 9 10 11 12 1 C -0.033446 -0.028277 -0.052384 -0.000373 -0.038331 0.001940 2 H 0.005997 -0.007560 -0.000373 0.000027 -0.001121 -0.000045 3 C -0.009267 0.005826 -0.038331 -0.001121 -0.023406 0.000596 4 H -0.000096 -0.000231 0.001940 -0.000045 0.000596 -0.000002 5 H 0.005314 -0.000096 -0.006991 0.001550 -0.000204 -0.000045 6 C 0.377054 0.362193 -0.038321 -0.001122 0.137419 -0.008711 7 H 0.571783 -0.042443 -0.006987 0.001549 -0.020642 -0.002032 8 H -0.042443 0.574663 0.001940 -0.000045 -0.008707 -0.000769 9 C -0.006987 0.001940 4.786210 0.379944 0.566649 -0.028268 10 H 0.001549 -0.000045 0.379944 0.617835 -0.054899 -0.007559 11 C -0.020642 -0.008707 0.566649 -0.054899 5.088332 0.362193 12 H -0.002032 -0.000769 -0.028268 -0.007559 0.362193 0.574655 13 H 0.002262 -0.002031 -0.033433 0.005996 0.377058 -0.042452 14 C -0.000204 0.000595 0.566619 -0.054917 -0.046248 0.005825 15 H 0.000080 -0.000044 -0.033446 0.005997 -0.009267 -0.000096 16 H -0.000044 -0.000002 -0.028277 -0.007560 0.005826 -0.000231 13 14 15 16 1 C -0.006991 -0.038321 -0.006987 0.001940 2 H 0.001550 -0.001122 0.001549 -0.000045 3 C -0.000204 0.137419 -0.020642 -0.008707 4 H -0.000045 -0.008711 -0.002032 -0.000769 5 H 0.000080 -0.020661 0.002262 -0.002031 6 C -0.020661 -0.023386 -0.000204 0.000595 7 H 0.002262 -0.000204 0.000080 -0.000044 8 H -0.002031 0.000595 -0.000044 -0.000002 9 C -0.033433 0.566619 -0.033446 -0.028277 10 H 0.005996 -0.054917 0.005997 -0.007560 11 C 0.377058 -0.046248 -0.009267 0.005826 12 H -0.042452 0.005825 -0.000096 -0.000231 13 H 0.571777 -0.009263 0.005314 -0.000096 14 C -0.009263 5.088384 0.377054 0.362193 15 H 0.005314 0.377054 0.571783 -0.042443 16 H -0.000096 0.362193 -0.042443 0.574663 Mulliken charges: 1 1 C -0.036492 2 H 0.114742 3 C -0.335247 4 H 0.145001 5 H 0.151139 6 C -0.335257 7 H 0.151124 8 H 0.144989 9 C -0.036492 10 H 0.114742 11 C -0.335247 12 H 0.145001 13 H 0.151139 14 C -0.335257 15 H 0.151124 16 H 0.144989 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.078251 3 C -0.039107 6 C -0.039144 9 C 0.078251 11 C -0.039107 14 C -0.039144 Electronic spatial extent (au): = 567.6069 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5200 YY= -41.6563 ZZ= -36.6264 XY= -0.5843 XZ= 0.2228 YZ= 2.3636 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4142 YY= -3.7221 ZZ= 1.3078 XY= -0.5843 XZ= 0.2228 YZ= 2.3636 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -312.7062 YYYY= -375.4060 ZZZZ= -95.1130 XXXY= -1.4757 XXXZ= 2.8067 YYYX= -4.4077 YYYZ= 29.0607 ZZZX= 2.0946 ZZZY= 16.8580 XXYY= -109.8099 XXZZ= -70.6009 YYZZ= -75.4935 XXYZ= 8.3299 YYXZ= 1.3363 ZZXY= -0.4770 N-N= 2.317588545080D+02 E-N=-1.005913138539D+03 KE= 2.325129265981D+02 Symmetry AG KE= 1.147208313695D+02 Symmetry AU KE= 1.177920952286D+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 0.000768512 0.008410846 -0.005091777 2 1 0.000390426 0.003702248 0.009440777 3 6 -0.002605732 -0.005023904 0.004816801 4 1 -0.007583110 0.004810959 0.002303674 5 1 -0.001244756 -0.001627917 -0.009111097 6 6 0.001579853 -0.005403086 0.004738123 7 1 0.000859240 -0.001858932 -0.009091168 8 1 0.008390834 0.003245739 0.002249905 9 6 -0.000768512 -0.008410846 0.005091777 10 1 -0.000390426 -0.003702248 -0.009440777 11 6 0.002605732 0.005023904 -0.004816801 12 1 0.007583110 -0.004810959 -0.002303674 13 1 0.001244756 0.001627917 0.009111097 14 6 -0.001579853 0.005403086 -0.004738123 15 1 -0.000859240 0.001858932 0.009091168 16 1 -0.008390834 -0.003245739 -0.002249905 ------------------------------------------------------------------- Cartesian Forces: Max 0.009440777 RMS 0.005226655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012653106 RMS 0.004216546 Search for a local minimum. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00787 0.01614 0.02297 0.02347 0.03458 Eigenvalues --- 0.04454 0.04464 0.05977 0.05987 0.06168 Eigenvalues --- 0.06638 0.06933 0.06947 0.07007 0.07985 Eigenvalues --- 0.07991 0.08003 0.08009 0.08497 0.08684 Eigenvalues --- 0.09238 0.10532 0.11494 0.14271 0.14737 Eigenvalues --- 0.15081 0.16958 0.22074 0.36482 0.36482 Eigenvalues --- 0.36483 0.36483 0.36500 0.36500 0.36696 Eigenvalues --- 0.36696 0.36699 0.36699 0.43193 0.44700 Eigenvalues --- 0.47447 0.47448 RFO step: Lambda=-4.39216632D-03 EMin= 7.87074249D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02008058 RMS(Int)= 0.00013209 Iteration 2 RMS(Cart)= 0.00007884 RMS(Int)= 0.00005369 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005369 ClnCor: largest displacement from symmetrization is 6.68D-13 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 0.01008 0.00000 0.02729 0.02729 2.06036 R2 2.62533 0.01261 0.00000 0.02634 0.02634 2.65166 R3 2.62531 0.01265 0.00000 0.02642 0.02642 2.65174 R4 2.03335 0.00914 0.00000 0.02477 0.02477 2.05812 R5 2.03002 0.00930 0.00000 0.02505 0.02505 2.05507 R6 3.81774 0.00287 0.00000 0.03216 0.03216 3.84990 R7 2.03007 0.00928 0.00000 0.02500 0.02500 2.05507 R8 2.03334 0.00915 0.00000 0.02478 0.02478 2.05812 R9 3.81774 0.00287 0.00000 0.03216 0.03216 3.84990 R10 2.03307 0.01008 0.00000 0.02729 0.02729 2.06036 R11 2.62533 0.01261 0.00000 0.02634 0.02634 2.65166 R12 2.62531 0.01265 0.00000 0.02642 0.02642 2.65174 R13 2.03335 0.00914 0.00000 0.02477 0.02477 2.05812 R14 2.03002 0.00930 0.00000 0.02505 0.02505 2.05507 R15 2.03007 0.00928 0.00000 0.02500 0.02500 2.05507 R16 2.03334 0.00915 0.00000 0.02478 0.02478 2.05812 A1 2.06279 -0.00024 0.00000 -0.00576 -0.00586 2.05692 A2 2.06282 -0.00024 0.00000 -0.00572 -0.00581 2.05701 A3 2.10316 0.00016 0.00000 0.00264 0.00247 2.10563 A4 2.07708 0.00004 0.00000 0.00076 0.00062 2.07771 A5 2.07514 -0.00032 0.00000 -0.00495 -0.00500 2.07014 A6 1.77802 0.00055 0.00000 0.01059 0.01053 1.78855 A7 1.98630 -0.00042 0.00000 -0.00811 -0.00816 1.97814 A8 1.75513 0.00088 0.00000 0.01031 0.01029 1.76541 A9 1.68254 -0.00022 0.00000 0.00042 0.00046 1.68300 A10 2.07473 -0.00030 0.00000 -0.00467 -0.00472 2.07001 A11 2.07695 0.00005 0.00000 0.00080 0.00066 2.07761 A12 1.77788 0.00059 0.00000 0.01077 0.01071 1.78859 A13 1.98636 -0.00043 0.00000 -0.00818 -0.00822 1.97814 A14 1.68302 -0.00024 0.00000 0.00010 0.00014 1.68316 A15 1.75566 0.00084 0.00000 0.00996 0.00993 1.76560 A16 2.06279 -0.00024 0.00000 -0.00576 -0.00586 2.05692 A17 2.06282 -0.00024 0.00000 -0.00572 -0.00581 2.05701 A18 2.10316 0.00016 0.00000 0.00264 0.00247 2.10563 A19 1.77802 0.00055 0.00000 0.01059 0.01053 1.78855 A20 1.75513 0.00088 0.00000 0.01031 0.01029 1.76541 A21 1.68254 -0.00022 0.00000 0.00042 0.00046 1.68300 A22 2.07708 0.00004 0.00000 0.00076 0.00062 2.07771 A23 2.07514 -0.00032 0.00000 -0.00495 -0.00500 2.07014 A24 1.98630 -0.00042 0.00000 -0.00811 -0.00816 1.97814 A25 1.77788 0.00059 0.00000 0.01077 0.01071 1.78859 A26 1.68302 -0.00024 0.00000 0.00010 0.00014 1.68316 A27 1.75566 0.00084 0.00000 0.00996 0.00993 1.76560 A28 2.07473 -0.00030 0.00000 -0.00467 -0.00472 2.07001 A29 2.07695 0.00005 0.00000 0.00080 0.00066 2.07761 A30 1.98636 -0.00043 0.00000 -0.00818 -0.00822 1.97814 D1 0.31512 0.00130 0.00000 0.02659 0.02657 0.34169 D2 2.87087 -0.00013 0.00000 0.00139 0.00142 2.87229 D3 -1.59276 -0.00015 0.00000 0.00672 0.00670 -1.58606 D4 3.10215 0.00025 0.00000 -0.00237 -0.00239 3.09976 D5 -0.62529 -0.00118 0.00000 -0.02757 -0.02754 -0.65283 D6 1.19426 -0.00121 0.00000 -0.02224 -0.02226 1.17200 D7 -2.87046 0.00010 0.00000 -0.00167 -0.00170 -2.87215 D8 -0.31555 -0.00129 0.00000 -0.02641 -0.02639 -0.34194 D9 1.59283 0.00014 0.00000 -0.00683 -0.00681 1.58602 D10 0.62571 0.00116 0.00000 0.02731 0.02727 0.65298 D11 -3.10257 -0.00024 0.00000 0.00257 0.00258 -3.09999 D12 -1.19418 0.00119 0.00000 0.02214 0.02216 -1.17202 D13 -0.95921 0.00064 0.00000 0.01153 0.01160 -0.94761 D14 1.15869 0.00040 0.00000 0.00944 0.00948 1.16817 D15 -3.10435 0.00007 0.00000 0.00310 0.00311 -3.10124 D16 -3.10434 0.00007 0.00000 0.00309 0.00309 -3.10125 D17 -0.98643 -0.00017 0.00000 0.00099 0.00096 -0.98547 D18 1.03371 -0.00050 0.00000 -0.00534 -0.00541 1.02831 D19 1.15900 0.00038 0.00000 0.00919 0.00924 1.16824 D20 -3.00628 0.00013 0.00000 0.00710 0.00711 -2.99916 D21 -0.98613 -0.00019 0.00000 0.00077 0.00074 -0.98539 D22 0.95921 -0.00064 0.00000 -0.01153 -0.01160 0.94761 D23 3.10434 -0.00007 0.00000 -0.00309 -0.00309 3.10125 D24 -1.15900 -0.00038 0.00000 -0.00919 -0.00924 -1.16824 D25 -1.15869 -0.00040 0.00000 -0.00944 -0.00948 -1.16817 D26 0.98643 0.00017 0.00000 -0.00099 -0.00096 0.98547 D27 3.00628 -0.00013 0.00000 -0.00710 -0.00711 2.99916 D28 3.10435 -0.00007 0.00000 -0.00310 -0.00311 3.10124 D29 -1.03371 0.00050 0.00000 0.00534 0.00541 -1.02831 D30 0.98613 0.00019 0.00000 -0.00077 -0.00074 0.98539 D31 1.59276 0.00015 0.00000 -0.00672 -0.00670 1.58606 D32 -0.31512 -0.00130 0.00000 -0.02659 -0.02657 -0.34169 D33 -2.87087 0.00013 0.00000 -0.00139 -0.00142 -2.87229 D34 -1.19426 0.00121 0.00000 0.02224 0.02226 -1.17200 D35 -3.10215 -0.00025 0.00000 0.00237 0.00239 -3.09976 D36 0.62529 0.00118 0.00000 0.02757 0.02754 0.65283 D37 -1.59283 -0.00014 0.00000 0.00683 0.00681 -1.58602 D38 2.87046 -0.00010 0.00000 0.00167 0.00170 2.87215 D39 0.31555 0.00129 0.00000 0.02641 0.02639 0.34194 D40 1.19418 -0.00119 0.00000 -0.02214 -0.02216 1.17202 D41 -0.62571 -0.00116 0.00000 -0.02731 -0.02727 -0.65298 D42 3.10257 0.00024 0.00000 -0.00257 -0.00258 3.09999 Item Value Threshold Converged? Maximum Force 0.012653 0.000450 NO RMS Force 0.004217 0.000300 NO Maximum Displacement 0.048409 0.001800 NO RMS Displacement 0.020066 0.001200 NO Predicted change in Energy=-2.243634D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.140036 1.451872 0.102193 2 1 0 0.192638 1.958603 1.066146 3 6 0 -1.124170 1.061564 -0.365154 4 1 0 -2.011562 1.535846 0.051679 5 1 0 -1.231595 0.792443 -1.413332 6 6 0 1.302899 0.828078 -0.374996 7 1 0 1.348567 0.544405 -1.423850 8 1 0 2.267719 1.124404 0.034240 9 6 0 -0.140036 -1.451872 -0.102193 10 1 0 -0.192638 -1.958603 -1.066146 11 6 0 1.124170 -1.061564 0.365154 12 1 0 2.011562 -1.535846 -0.051679 13 1 0 1.231595 -0.792443 1.413332 14 6 0 -1.302899 -0.828078 0.374996 15 1 0 -1.348567 -0.544405 1.423850 16 1 0 -2.267719 -1.124404 -0.034240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090298 0.000000 3 C 1.403200 2.141794 0.000000 4 H 2.153829 2.462999 1.089109 0.000000 5 H 2.147797 3.088070 1.087494 1.818585 0.000000 6 C 1.403239 2.141881 2.438294 3.415939 2.739174 7 H 2.147755 3.088075 2.739109 3.801396 2.592078 8 H 2.153807 2.463062 3.415900 4.299050 3.801428 9 C 2.924371 3.620363 2.712016 3.528845 2.819138 10 H 3.620363 4.476562 3.237368 4.095020 2.961119 11 C 2.712016 3.237368 3.177429 4.083824 3.485683 12 H 3.528845 4.095020 4.083824 5.062757 4.218187 13 H 2.819138 2.961119 3.485683 4.218187 4.070528 14 C 2.711947 3.237269 2.037281 2.488950 2.414392 15 H 2.819191 2.961134 2.414544 2.578732 3.138542 16 H 3.528894 4.095014 2.489109 2.673935 2.578711 6 7 8 9 10 6 C 0.000000 7 H 1.087497 0.000000 8 H 1.089109 1.818588 0.000000 9 C 2.711947 2.819191 3.528894 0.000000 10 H 3.237269 2.961134 4.095014 1.090298 0.000000 11 C 2.037281 2.414544 2.489109 1.403200 2.141794 12 H 2.488950 2.578732 2.673935 2.153829 2.462999 13 H 2.414392 3.138542 2.578711 2.147797 3.088070 14 C 3.177346 3.485660 4.083823 1.403239 2.141881 15 H 3.485660 4.070557 4.218230 2.147755 3.088075 16 H 4.083823 4.218230 5.062807 2.153807 2.463062 11 12 13 14 15 11 C 0.000000 12 H 1.089109 0.000000 13 H 1.087494 1.818585 0.000000 14 C 2.438294 3.415939 2.739174 0.000000 15 H 2.739109 3.801396 2.592078 1.087497 0.000000 16 H 3.415900 4.299050 3.801428 1.089109 1.818588 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.140036 1.451872 0.102193 2 1 0 0.192638 1.958603 1.066146 3 6 0 -1.124170 1.061564 -0.365154 4 1 0 -2.011562 1.535846 0.051679 5 1 0 -1.231595 0.792443 -1.413332 6 6 0 1.302899 0.828078 -0.374996 7 1 0 1.348567 0.544405 -1.423850 8 1 0 2.267719 1.124404 0.034240 9 6 0 -0.140036 -1.451872 -0.102193 10 1 0 -0.192638 -1.958603 -1.066146 11 6 0 1.124170 -1.061564 0.365154 12 1 0 2.011562 -1.535846 -0.051679 13 1 0 1.231595 -0.792443 1.413332 14 6 0 -1.302899 -0.828078 0.374996 15 1 0 -1.348567 -0.544405 1.423850 16 1 0 -2.267719 -1.124404 -0.034240 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5002362 3.9375245 2.4119495 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1857312540 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\TS Activation Energies\Chair TS_6-31.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000199 -0.000028 -0.000014 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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 symmetry-blocked form, NReq=28029734. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556584656 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0103 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 0.000132322 0.001273529 -0.001715532 2 1 -0.000046243 -0.000534653 0.000346632 3 6 0.000357643 -0.002254710 0.001901483 4 1 0.000277243 0.000543189 -0.000371261 5 1 -0.000043855 0.000202863 -0.000110059 6 6 -0.000803979 -0.002116855 0.001904877 7 1 0.000085447 0.000180159 -0.000103546 8 1 -0.000168711 0.000572877 -0.000365107 9 6 -0.000132322 -0.001273529 0.001715532 10 1 0.000046243 0.000534653 -0.000346632 11 6 -0.000357643 0.002254710 -0.001901483 12 1 -0.000277243 -0.000543189 0.000371261 13 1 0.000043855 -0.000202863 0.000110059 14 6 0.000803979 0.002116855 -0.001904877 15 1 -0.000085447 -0.000180159 0.000103546 16 1 0.000168711 -0.000572877 0.000365107 ------------------------------------------------------------------- Cartesian Forces: Max 0.002254710 RMS 0.000993295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001269662 RMS 0.000326528 Search for a local minimum. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.16D-03 DEPred=-2.24D-03 R= 9.65D-01 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 5.0454D-01 4.3984D-01 Trust test= 9.65D-01 RLast= 1.47D-01 DXMaxT set to 4.40D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00782 0.01597 0.02306 0.02338 0.03456 Eigenvalues --- 0.04372 0.04393 0.05901 0.05909 0.06200 Eigenvalues --- 0.06686 0.06878 0.06978 0.06980 0.08017 Eigenvalues --- 0.08026 0.08027 0.08046 0.08556 0.08842 Eigenvalues --- 0.09323 0.10511 0.11584 0.14395 0.14615 Eigenvalues --- 0.14952 0.17045 0.22082 0.36420 0.36482 Eigenvalues --- 0.36482 0.36483 0.36500 0.36615 0.36696 Eigenvalues --- 0.36698 0.36699 0.36742 0.43316 0.44810 Eigenvalues --- 0.47448 0.49289 RFO step: Lambda=-1.14286381D-04 EMin= 7.81512930D-03 Quartic linear search produced a step of -0.00119. Iteration 1 RMS(Cart)= 0.00254122 RMS(Int)= 0.00001564 Iteration 2 RMS(Cart)= 0.00001347 RMS(Int)= 0.00001073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001073 ClnCor: largest displacement from symmetrization is 2.88D-13 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06036 0.00006 -0.00003 0.00083 0.00080 2.06116 R2 2.65166 -0.00073 -0.00003 -0.00089 -0.00092 2.65075 R3 2.65174 -0.00075 -0.00003 -0.00093 -0.00096 2.65078 R4 2.05812 -0.00013 -0.00003 0.00025 0.00022 2.05834 R5 2.05507 0.00006 -0.00003 0.00078 0.00075 2.05581 R6 3.84990 -0.00127 -0.00004 -0.01411 -0.01415 3.83575 R7 2.05507 0.00006 -0.00003 0.00077 0.00074 2.05581 R8 2.05812 -0.00013 -0.00003 0.00025 0.00022 2.05834 R9 3.84990 -0.00127 -0.00004 -0.01411 -0.01415 3.83575 R10 2.06036 0.00006 -0.00003 0.00083 0.00080 2.06116 R11 2.65166 -0.00073 -0.00003 -0.00089 -0.00092 2.65075 R12 2.65174 -0.00075 -0.00003 -0.00093 -0.00096 2.65078 R13 2.05812 -0.00013 -0.00003 0.00025 0.00022 2.05834 R14 2.05507 0.00006 -0.00003 0.00078 0.00075 2.05581 R15 2.05507 0.00006 -0.00003 0.00077 0.00074 2.05581 R16 2.05812 -0.00013 -0.00003 0.00025 0.00022 2.05834 A1 2.05692 0.00000 0.00001 -0.00200 -0.00202 2.05490 A2 2.05701 0.00000 0.00001 -0.00204 -0.00206 2.05494 A3 2.10563 -0.00012 0.00000 -0.00040 -0.00042 2.10521 A4 2.07771 -0.00025 0.00000 -0.00257 -0.00260 2.07511 A5 2.07014 -0.00006 0.00001 -0.00143 -0.00144 2.06870 A6 1.78855 0.00019 -0.00001 0.00339 0.00338 1.79193 A7 1.97814 -0.00004 0.00001 -0.00194 -0.00195 1.97619 A8 1.76541 0.00045 -0.00001 0.00562 0.00562 1.77103 A9 1.68300 -0.00003 0.00000 0.00116 0.00117 1.68417 A10 2.07001 -0.00006 0.00001 -0.00136 -0.00136 2.06865 A11 2.07761 -0.00024 0.00000 -0.00254 -0.00256 2.07505 A12 1.78859 0.00020 -0.00001 0.00344 0.00343 1.79202 A13 1.97814 -0.00004 0.00001 -0.00195 -0.00195 1.97619 A14 1.68316 -0.00004 0.00000 0.00106 0.00107 1.68423 A15 1.76560 0.00043 -0.00001 0.00549 0.00549 1.77108 A16 2.05692 0.00000 0.00001 -0.00200 -0.00202 2.05490 A17 2.05701 0.00000 0.00001 -0.00204 -0.00206 2.05494 A18 2.10563 -0.00012 0.00000 -0.00040 -0.00042 2.10521 A19 1.78855 0.00019 -0.00001 0.00339 0.00338 1.79193 A20 1.76541 0.00045 -0.00001 0.00562 0.00562 1.77103 A21 1.68300 -0.00003 0.00000 0.00116 0.00117 1.68417 A22 2.07771 -0.00025 0.00000 -0.00257 -0.00260 2.07511 A23 2.07014 -0.00006 0.00001 -0.00143 -0.00144 2.06870 A24 1.97814 -0.00004 0.00001 -0.00194 -0.00195 1.97619 A25 1.78859 0.00020 -0.00001 0.00344 0.00343 1.79202 A26 1.68316 -0.00004 0.00000 0.00106 0.00107 1.68423 A27 1.76560 0.00043 -0.00001 0.00549 0.00549 1.77108 A28 2.07001 -0.00006 0.00001 -0.00136 -0.00136 2.06865 A29 2.07761 -0.00024 0.00000 -0.00254 -0.00256 2.07505 A30 1.97814 -0.00004 0.00001 -0.00195 -0.00195 1.97619 D1 0.34169 0.00059 -0.00003 0.01468 0.01464 0.35633 D2 2.87229 -0.00003 0.00000 0.00366 0.00366 2.87595 D3 -1.58606 0.00003 -0.00001 0.00663 0.00662 -1.57944 D4 3.09976 0.00024 0.00000 0.00141 0.00140 3.10116 D5 -0.65283 -0.00038 0.00003 -0.00961 -0.00958 -0.66240 D6 1.17200 -0.00032 0.00003 -0.00664 -0.00662 1.16539 D7 -2.87215 0.00003 0.00000 -0.00374 -0.00374 -2.87590 D8 -0.34194 -0.00059 0.00003 -0.01459 -0.01455 -0.35649 D9 1.58602 -0.00003 0.00001 -0.00665 -0.00664 1.57938 D10 0.65298 0.00038 -0.00003 0.00952 0.00949 0.66247 D11 -3.09999 -0.00024 0.00000 -0.00132 -0.00132 -3.10131 D12 -1.17202 0.00032 -0.00003 0.00662 0.00659 -1.16544 D13 -0.94761 0.00003 -0.00001 0.00251 0.00250 -0.94511 D14 1.16817 0.00001 -0.00001 0.00233 0.00232 1.17049 D15 -3.10124 0.00005 0.00000 0.00179 0.00179 -3.09945 D16 -3.10125 0.00005 0.00000 0.00180 0.00179 -3.09946 D17 -0.98547 0.00002 0.00000 0.00162 0.00162 -0.98385 D18 1.02831 0.00007 0.00001 0.00108 0.00108 1.02939 D19 1.16824 0.00000 -0.00001 0.00228 0.00227 1.17051 D20 -2.99916 -0.00002 -0.00001 0.00210 0.00209 -2.99707 D21 -0.98539 0.00002 0.00000 0.00156 0.00156 -0.98383 D22 0.94761 -0.00003 0.00001 -0.00251 -0.00250 0.94511 D23 3.10125 -0.00005 0.00000 -0.00180 -0.00179 3.09946 D24 -1.16824 0.00000 0.00001 -0.00228 -0.00227 -1.17051 D25 -1.16817 -0.00001 0.00001 -0.00233 -0.00232 -1.17049 D26 0.98547 -0.00002 0.00000 -0.00162 -0.00162 0.98385 D27 2.99916 0.00002 0.00001 -0.00210 -0.00209 2.99707 D28 3.10124 -0.00005 0.00000 -0.00179 -0.00179 3.09945 D29 -1.02831 -0.00007 -0.00001 -0.00108 -0.00108 -1.02939 D30 0.98539 -0.00002 0.00000 -0.00156 -0.00156 0.98383 D31 1.58606 -0.00003 0.00001 -0.00663 -0.00662 1.57944 D32 -0.34169 -0.00059 0.00003 -0.01468 -0.01464 -0.35633 D33 -2.87229 0.00003 0.00000 -0.00366 -0.00366 -2.87595 D34 -1.17200 0.00032 -0.00003 0.00664 0.00662 -1.16539 D35 -3.09976 -0.00024 0.00000 -0.00141 -0.00140 -3.10116 D36 0.65283 0.00038 -0.00003 0.00961 0.00958 0.66240 D37 -1.58602 0.00003 -0.00001 0.00665 0.00664 -1.57938 D38 2.87215 -0.00003 0.00000 0.00374 0.00374 2.87590 D39 0.34194 0.00059 -0.00003 0.01459 0.01455 0.35649 D40 1.17202 -0.00032 0.00003 -0.00662 -0.00659 1.16544 D41 -0.65298 -0.00038 0.00003 -0.00952 -0.00949 -0.66247 D42 3.09999 0.00024 0.00000 0.00132 0.00132 3.10131 Item Value Threshold Converged? Maximum Force 0.001270 0.000450 NO RMS Force 0.000327 0.000300 NO Maximum Displacement 0.008798 0.001800 NO RMS Displacement 0.002547 0.001200 NO Predicted change in Energy=-5.720015D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.139995 1.451785 0.100355 2 1 0 0.192195 1.953947 1.067193 3 6 0 -1.123946 1.058161 -0.363456 4 1 0 -2.009606 1.537728 0.051316 5 1 0 -1.232349 0.790669 -1.412360 6 6 0 1.301975 0.824803 -0.373298 7 1 0 1.348935 0.542441 -1.422852 8 1 0 2.266097 1.126578 0.033908 9 6 0 -0.139995 -1.451785 -0.100355 10 1 0 -0.192195 -1.953947 -1.067193 11 6 0 1.123946 -1.058161 0.363456 12 1 0 2.009606 -1.537728 -0.051316 13 1 0 1.232349 -0.790669 1.412360 14 6 0 -1.301975 -0.824803 0.373298 15 1 0 -1.348935 -0.542441 1.422852 16 1 0 -2.266097 -1.126578 -0.033908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090719 0.000000 3 C 1.402715 2.140424 0.000000 4 H 2.151878 2.460320 1.089227 0.000000 5 H 2.146790 3.087187 1.087889 1.817849 0.000000 6 C 1.402730 2.140465 2.437139 3.413961 2.739272 7 H 2.146766 3.087187 2.739239 3.800470 2.593213 8 H 2.151856 2.460343 3.413938 4.295461 3.800480 9 C 2.923936 3.615596 2.708729 3.529255 2.818367 10 H 3.615596 4.469340 3.230511 4.092169 2.955330 11 C 2.708729 3.230511 3.171788 4.081081 3.481927 12 H 3.529255 4.092169 4.081081 5.061920 4.217125 13 H 2.818367 2.955330 3.481927 4.217125 4.068710 14 C 2.708621 3.230400 2.029792 2.487161 2.408977 15 H 2.818306 2.955255 2.409033 2.577732 3.135155 16 H 3.529202 4.092097 2.487206 2.677981 2.577712 6 7 8 9 10 6 C 0.000000 7 H 1.087887 0.000000 8 H 1.089228 1.817843 0.000000 9 C 2.708621 2.818306 3.529202 0.000000 10 H 3.230400 2.955255 4.092097 1.090719 0.000000 11 C 2.029792 2.409033 2.487206 1.402715 2.140424 12 H 2.487161 2.577732 2.677981 2.151878 2.460320 13 H 2.408977 3.135155 2.577712 2.146790 3.087187 14 C 3.171618 3.481786 4.080957 1.402730 2.140465 15 H 3.481786 4.068600 4.217019 2.146766 3.087187 16 H 4.080957 4.217019 5.061827 2.151856 2.460343 11 12 13 14 15 11 C 0.000000 12 H 1.089227 0.000000 13 H 1.087889 1.817849 0.000000 14 C 2.437139 3.413961 2.739272 0.000000 15 H 2.739239 3.800470 2.593213 1.087887 0.000000 16 H 3.413938 4.295461 3.800480 1.089228 1.817843 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.139995 1.451785 0.100355 2 1 0 0.192195 1.953947 1.067193 3 6 0 -1.123946 1.058161 -0.363456 4 1 0 -2.009606 1.537728 0.051316 5 1 0 -1.232349 0.790669 -1.412360 6 6 0 1.301975 0.824803 -0.373298 7 1 0 1.348935 0.542441 -1.422852 8 1 0 2.266097 1.126578 0.033908 9 6 0 -0.139995 -1.451785 -0.100355 10 1 0 -0.192195 -1.953947 -1.067193 11 6 0 1.123946 -1.058161 0.363456 12 1 0 2.009606 -1.537728 -0.051316 13 1 0 1.232349 -0.790669 1.412360 14 6 0 -1.301975 -0.824803 0.373298 15 1 0 -1.348935 -0.542441 1.422852 16 1 0 -2.266097 -1.126578 -0.033908 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5063726 3.9502325 2.4170886 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3819021705 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\TS Activation Energies\Chair TS_6-31.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000124 -0.000014 -0.000005 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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(RB3LYP) = -234.556678957 A.U. after 7 cycles NFock= 7 Conv=0.99D-08 -V/T= 2.0102 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 0.000116272 0.001152903 -0.000287337 2 1 -0.000024603 -0.000269877 -0.000002123 3 6 -0.000430410 -0.002125921 0.000881720 4 1 0.000159653 0.000239611 -0.000262694 5 1 -0.000035539 0.000298572 0.000030212 6 6 0.000011275 -0.002159519 0.000881260 7 1 0.000094381 0.000281950 0.000031293 8 1 -0.000111699 0.000259351 -0.000259767 9 6 -0.000116272 -0.001152903 0.000287337 10 1 0.000024603 0.000269877 0.000002123 11 6 0.000430410 0.002125921 -0.000881720 12 1 -0.000159653 -0.000239611 0.000262694 13 1 0.000035539 -0.000298572 -0.000030212 14 6 -0.000011275 0.002159519 -0.000881260 15 1 -0.000094381 -0.000281950 -0.000031293 16 1 0.000111699 -0.000259351 0.000259767 ------------------------------------------------------------------- Cartesian Forces: Max 0.002159519 RMS 0.000733173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001271638 RMS 0.000233884 Search for a local minimum. Step number 3 out of a maximum of 98 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= -9.43D-05 DEPred=-5.72D-05 R= 1.65D+00 TightC=F SS= 1.41D+00 RLast= 4.84D-02 DXNew= 7.3972D-01 1.4526D-01 Trust test= 1.65D+00 RLast= 4.84D-02 DXMaxT set to 4.40D-01 ITU= 1 1 0 Eigenvalues --- 0.00782 0.01220 0.01638 0.02310 0.03098 Eigenvalues --- 0.03461 0.04374 0.05813 0.05882 0.05889 Eigenvalues --- 0.06219 0.06693 0.06974 0.06999 0.07420 Eigenvalues --- 0.08020 0.08032 0.08053 0.08194 0.09320 Eigenvalues --- 0.09353 0.10515 0.11619 0.14552 0.14756 Eigenvalues --- 0.14889 0.17070 0.22087 0.36482 0.36482 Eigenvalues --- 0.36483 0.36500 0.36523 0.36608 0.36696 Eigenvalues --- 0.36698 0.36699 0.37502 0.43321 0.44810 Eigenvalues --- 0.47448 0.55693 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.14816584D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.84647 -1.84647 Iteration 1 RMS(Cart)= 0.00767893 RMS(Int)= 0.00010697 Iteration 2 RMS(Cart)= 0.00007166 RMS(Int)= 0.00008765 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008765 ClnCor: largest displacement from symmetrization is 2.12D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06116 -0.00013 0.00147 -0.00027 0.00120 2.06236 R2 2.65075 0.00025 -0.00169 0.00377 0.00208 2.65282 R3 2.65078 0.00024 -0.00178 0.00377 0.00199 2.65277 R4 2.05834 -0.00012 0.00041 0.00015 0.00057 2.05891 R5 2.05581 -0.00010 0.00138 -0.00014 0.00124 2.05705 R6 3.83575 -0.00127 -0.02613 -0.02762 -0.05375 3.78200 R7 2.05581 -0.00010 0.00136 -0.00013 0.00123 2.05704 R8 2.05834 -0.00012 0.00041 0.00015 0.00056 2.05891 R9 3.83575 -0.00127 -0.02613 -0.02762 -0.05375 3.78200 R10 2.06116 -0.00013 0.00147 -0.00027 0.00120 2.06236 R11 2.65075 0.00025 -0.00169 0.00377 0.00208 2.65282 R12 2.65078 0.00024 -0.00178 0.00377 0.00199 2.65277 R13 2.05834 -0.00012 0.00041 0.00015 0.00057 2.05891 R14 2.05581 -0.00010 0.00138 -0.00014 0.00124 2.05705 R15 2.05581 -0.00010 0.00136 -0.00013 0.00123 2.05704 R16 2.05834 -0.00012 0.00041 0.00015 0.00056 2.05891 A1 2.05490 0.00000 -0.00374 -0.00051 -0.00445 2.05045 A2 2.05494 0.00000 -0.00381 -0.00050 -0.00451 2.05043 A3 2.10521 -0.00006 -0.00077 -0.00091 -0.00183 2.10338 A4 2.07511 -0.00011 -0.00479 -0.00103 -0.00604 2.06907 A5 2.06870 -0.00005 -0.00265 -0.00160 -0.00438 2.06433 A6 1.79193 0.00007 0.00623 0.00200 0.00823 1.80015 A7 1.97619 -0.00007 -0.00359 -0.00303 -0.00681 1.96938 A8 1.77103 0.00022 0.01037 0.00316 0.01357 1.78460 A9 1.68417 0.00011 0.00216 0.00441 0.00659 1.69076 A10 2.06865 -0.00005 -0.00252 -0.00160 -0.00424 2.06441 A11 2.07505 -0.00011 -0.00473 -0.00102 -0.00596 2.06909 A12 1.79202 0.00008 0.00633 0.00201 0.00834 1.80036 A13 1.97619 -0.00007 -0.00361 -0.00304 -0.00683 1.96936 A14 1.68423 0.00011 0.00197 0.00440 0.00640 1.69063 A15 1.77108 0.00021 0.01013 0.00313 0.01330 1.78439 A16 2.05490 0.00000 -0.00374 -0.00051 -0.00445 2.05045 A17 2.05494 0.00000 -0.00381 -0.00050 -0.00451 2.05043 A18 2.10521 -0.00006 -0.00077 -0.00091 -0.00183 2.10338 A19 1.79193 0.00007 0.00623 0.00200 0.00823 1.80015 A20 1.77103 0.00022 0.01037 0.00316 0.01357 1.78460 A21 1.68417 0.00011 0.00216 0.00441 0.00659 1.69076 A22 2.07511 -0.00011 -0.00479 -0.00103 -0.00604 2.06907 A23 2.06870 -0.00005 -0.00265 -0.00160 -0.00438 2.06433 A24 1.97619 -0.00007 -0.00359 -0.00303 -0.00681 1.96938 A25 1.79202 0.00008 0.00633 0.00201 0.00834 1.80036 A26 1.68423 0.00011 0.00197 0.00440 0.00640 1.69063 A27 1.77108 0.00021 0.01013 0.00313 0.01330 1.78439 A28 2.06865 -0.00005 -0.00252 -0.00160 -0.00424 2.06441 A29 2.07505 -0.00011 -0.00473 -0.00102 -0.00596 2.06909 A30 1.97619 -0.00007 -0.00361 -0.00304 -0.00683 1.96936 D1 0.35633 0.00030 0.02703 0.00666 0.03360 0.38993 D2 2.87595 -0.00012 0.00676 -0.00405 0.00276 2.87871 D3 -1.57944 0.00004 0.01223 0.00188 0.01411 -1.56533 D4 3.10116 0.00014 0.00259 0.00120 0.00372 3.10488 D5 -0.66240 -0.00028 -0.01768 -0.00951 -0.02712 -0.68953 D6 1.16539 -0.00012 -0.01221 -0.00358 -0.01578 1.14961 D7 -2.87590 0.00012 -0.00691 0.00404 -0.00292 -2.87881 D8 -0.35649 -0.00030 -0.02687 -0.00664 -0.03342 -0.38992 D9 1.57938 -0.00004 -0.01227 -0.00189 -0.01415 1.56523 D10 0.66247 0.00027 0.01751 0.00950 0.02696 0.68942 D11 -3.10131 -0.00014 -0.00244 -0.00118 -0.00355 -3.10486 D12 -1.16544 0.00012 0.01216 0.00357 0.01572 -1.14972 D13 -0.94511 0.00000 0.00461 0.00075 0.00540 -0.93971 D14 1.17049 0.00000 0.00429 0.00107 0.00537 1.17586 D15 -3.09945 0.00000 0.00330 -0.00019 0.00310 -3.09635 D16 -3.09946 0.00000 0.00331 -0.00018 0.00312 -3.09633 D17 -0.98385 0.00000 0.00299 0.00013 0.00309 -0.98076 D18 1.02939 0.00001 0.00200 -0.00112 0.00083 1.03022 D19 1.17051 0.00000 0.00418 0.00106 0.00526 1.17576 D20 -2.99707 0.00000 0.00386 0.00137 0.00523 -2.99185 D21 -0.98383 0.00000 0.00287 0.00012 0.00296 -0.98087 D22 0.94511 0.00000 -0.00461 -0.00075 -0.00540 0.93971 D23 3.09946 0.00000 -0.00331 0.00018 -0.00312 3.09633 D24 -1.17051 0.00000 -0.00418 -0.00106 -0.00526 -1.17576 D25 -1.17049 0.00000 -0.00429 -0.00107 -0.00537 -1.17586 D26 0.98385 0.00000 -0.00299 -0.00013 -0.00309 0.98076 D27 2.99707 0.00000 -0.00386 -0.00137 -0.00523 2.99185 D28 3.09945 0.00000 -0.00330 0.00019 -0.00310 3.09635 D29 -1.02939 -0.00001 -0.00200 0.00112 -0.00083 -1.03022 D30 0.98383 0.00000 -0.00287 -0.00012 -0.00296 0.98087 D31 1.57944 -0.00004 -0.01223 -0.00188 -0.01411 1.56533 D32 -0.35633 -0.00030 -0.02703 -0.00666 -0.03360 -0.38993 D33 -2.87595 0.00012 -0.00676 0.00405 -0.00276 -2.87871 D34 -1.16539 0.00012 0.01221 0.00358 0.01578 -1.14961 D35 -3.10116 -0.00014 -0.00259 -0.00120 -0.00372 -3.10488 D36 0.66240 0.00028 0.01768 0.00951 0.02712 0.68953 D37 -1.57938 0.00004 0.01227 0.00189 0.01415 -1.56523 D38 2.87590 -0.00012 0.00691 -0.00404 0.00292 2.87881 D39 0.35649 0.00030 0.02687 0.00664 0.03342 0.38992 D40 1.16544 -0.00012 -0.01216 -0.00357 -0.01572 1.14972 D41 -0.66247 -0.00027 -0.01751 -0.00950 -0.02696 -0.68942 D42 3.10131 0.00014 0.00244 0.00118 0.00355 3.10486 Item Value Threshold Converged? Maximum Force 0.001272 0.000450 NO RMS Force 0.000234 0.000300 YES Maximum Displacement 0.024860 0.001800 NO RMS Displacement 0.007695 0.001200 NO Predicted change in Energy=-1.205348D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.139557 1.447878 0.097772 2 1 0 0.190963 1.941136 1.069940 3 6 0 -1.125558 1.045030 -0.358174 4 1 0 -2.007400 1.537375 0.050504 5 1 0 -1.236056 0.784742 -1.409351 6 6 0 1.300958 0.811647 -0.368029 7 1 0 1.351388 0.535764 -1.419817 8 1 0 2.263747 1.126547 0.033148 9 6 0 -0.139557 -1.447878 -0.097772 10 1 0 -0.190963 -1.941136 -1.069940 11 6 0 1.125558 -1.045030 0.358174 12 1 0 2.007400 -1.537375 -0.050504 13 1 0 1.236056 -0.784742 1.409351 14 6 0 -1.300958 -0.811647 0.368029 15 1 0 -1.351388 -0.535764 1.419817 16 1 0 -2.263747 -1.126547 -0.033148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091356 0.000000 3 C 1.403813 2.139098 0.000000 4 H 2.149341 2.456638 1.089526 0.000000 5 H 2.145572 3.085533 1.088546 1.814554 0.000000 6 C 1.403785 2.139063 2.437734 3.412782 2.742539 7 H 2.145591 3.085538 2.742572 3.800858 2.599417 8 H 2.149328 2.456609 3.412795 4.290894 3.800823 9 C 2.915740 3.599751 2.693435 3.524564 2.811964 10 H 3.599751 4.449380 3.208935 4.081038 2.939019 11 C 2.693435 3.208935 3.154208 4.071719 3.471229 12 H 3.524564 4.081038 4.071719 5.057955 4.214107 13 H 2.811964 2.939019 3.471229 4.214107 4.064444 14 C 2.693247 3.208788 2.001346 2.473416 2.389927 15 H 2.811682 2.938757 2.389804 2.569684 3.124297 16 H 3.524297 4.080818 2.473229 2.677535 2.569651 6 7 8 9 10 6 C 0.000000 7 H 1.088537 0.000000 8 H 1.089526 1.814533 0.000000 9 C 2.693247 2.811682 3.524297 0.000000 10 H 3.208788 2.938757 4.080818 1.091356 0.000000 11 C 2.001346 2.389804 2.473229 1.403813 2.139098 12 H 2.473416 2.569684 2.677535 2.149341 2.456638 13 H 2.389927 3.124297 2.569651 2.145572 3.085533 14 C 3.153861 3.470858 4.071347 1.403785 2.139063 15 H 3.470858 4.064074 4.213707 2.145591 3.085538 16 H 4.071347 4.213707 5.057571 2.149328 2.456609 11 12 13 14 15 11 C 0.000000 12 H 1.089526 0.000000 13 H 1.088546 1.814554 0.000000 14 C 2.437734 3.412782 2.742539 0.000000 15 H 2.742572 3.800858 2.599417 1.088537 0.000000 16 H 3.412795 4.290894 3.800823 1.089526 1.814533 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.139557 1.447878 0.097772 2 1 0 0.190963 1.941136 1.069940 3 6 0 -1.125558 1.045030 -0.358174 4 1 0 -2.007400 1.537375 0.050504 5 1 0 -1.236056 0.784742 -1.409351 6 6 0 1.300958 0.811647 -0.368029 7 1 0 1.351388 0.535764 -1.419817 8 1 0 2.263747 1.126547 0.033148 9 6 0 -0.139557 -1.447878 -0.097772 10 1 0 -0.190963 -1.941136 -1.069940 11 6 0 1.125558 -1.045030 0.358174 12 1 0 2.007400 -1.537375 -0.050504 13 1 0 1.236056 -0.784742 1.409351 14 6 0 -1.300958 -0.811647 0.368029 15 1 0 -1.351388 -0.535764 1.419817 16 1 0 -2.263747 -1.126547 -0.033148 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5109891 4.0073590 2.4363560 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9977005158 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.12D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\TS Activation Energies\Chair TS_6-31.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000202 -0.000023 -0.000011 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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 symmetry-blocked form, NReq=28029734. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556828820 A.U. after 9 cycles NFock= 9 Conv=0.91D-08 -V/T= 2.0102 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 0.000085773 0.000952190 0.001670598 2 1 0.000022260 0.000278278 -0.000577335 3 6 -0.000834563 -0.001507545 -0.000830832 4 1 -0.000013755 -0.000271276 0.000099062 5 1 0.000033824 0.000470189 0.000113524 6 6 0.000561892 -0.001668023 -0.000830198 7 1 0.000055025 0.000477246 0.000106742 8 1 -0.000038784 -0.000260145 0.000096038 9 6 -0.000085773 -0.000952190 -0.001670598 10 1 -0.000022260 -0.000278278 0.000577335 11 6 0.000834563 0.001507545 0.000830832 12 1 0.000013755 0.000271276 -0.000099062 13 1 -0.000033824 -0.000470189 -0.000113524 14 6 -0.000561892 0.001668023 0.000830198 15 1 -0.000055025 -0.000477246 -0.000106742 16 1 0.000038784 0.000260145 -0.000096038 ------------------------------------------------------------------- Cartesian Forces: Max 0.001670598 RMS 0.000713039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001025929 RMS 0.000292510 Search for a local minimum. Step number 4 out of a maximum of 98 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= -1.50D-04 DEPred=-1.21D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 7.3972D-01 3.9183D-01 Trust test= 1.24D+00 RLast= 1.31D-01 DXMaxT set to 4.40D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00786 0.00931 0.01616 0.02319 0.02984 Eigenvalues --- 0.03471 0.04327 0.05814 0.05833 0.05839 Eigenvalues --- 0.06266 0.06702 0.06956 0.07068 0.07374 Eigenvalues --- 0.08029 0.08046 0.08066 0.08240 0.09423 Eigenvalues --- 0.10324 0.10525 0.11710 0.14406 0.14743 Eigenvalues --- 0.14914 0.17122 0.22097 0.36482 0.36482 Eigenvalues --- 0.36483 0.36500 0.36534 0.36612 0.36696 Eigenvalues --- 0.36698 0.36699 0.37850 0.43310 0.44796 Eigenvalues --- 0.47448 0.59069 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.73915694D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.70338 -1.67886 0.97548 Iteration 1 RMS(Cart)= 0.00430857 RMS(Int)= 0.00003660 Iteration 2 RMS(Cart)= 0.00002936 RMS(Int)= 0.00002318 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002318 ClnCor: largest displacement from symmetrization is 2.91D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06236 -0.00039 0.00007 -0.00036 -0.00029 2.06207 R2 2.65282 0.00101 0.00235 0.00090 0.00326 2.65608 R3 2.65277 0.00103 0.00234 0.00092 0.00326 2.65603 R4 2.05891 -0.00007 0.00018 0.00021 0.00039 2.05929 R5 2.05705 -0.00023 0.00015 0.00020 0.00035 2.05740 R6 3.78200 -0.00069 -0.02400 -0.01109 -0.03510 3.74690 R7 2.05704 -0.00022 0.00015 0.00021 0.00035 2.05739 R8 2.05891 -0.00007 0.00018 0.00021 0.00039 2.05929 R9 3.78200 -0.00069 -0.02400 -0.01109 -0.03510 3.74690 R10 2.06236 -0.00039 0.00007 -0.00036 -0.00029 2.06207 R11 2.65282 0.00101 0.00235 0.00090 0.00326 2.65608 R12 2.65277 0.00103 0.00234 0.00092 0.00326 2.65603 R13 2.05891 -0.00007 0.00018 0.00021 0.00039 2.05929 R14 2.05705 -0.00023 0.00015 0.00020 0.00035 2.05740 R15 2.05704 -0.00022 0.00015 0.00021 0.00035 2.05739 R16 2.05891 -0.00007 0.00018 0.00021 0.00039 2.05929 A1 2.05045 0.00011 -0.00116 0.00163 0.00052 2.05097 A2 2.05043 0.00012 -0.00116 0.00164 0.00053 2.05096 A3 2.10338 -0.00022 -0.00088 -0.00455 -0.00545 2.09793 A4 2.06907 -0.00003 -0.00172 -0.00194 -0.00365 2.06542 A5 2.06433 0.00001 -0.00168 -0.00149 -0.00324 2.06109 A6 1.80015 0.00000 0.00250 0.00298 0.00550 1.80566 A7 1.96938 -0.00003 -0.00289 -0.00106 -0.00399 1.96539 A8 1.78460 -0.00021 0.00407 -0.00012 0.00393 1.78854 A9 1.69076 0.00030 0.00350 0.00442 0.00792 1.69868 A10 2.06441 0.00001 -0.00165 -0.00153 -0.00326 2.06116 A11 2.06909 -0.00003 -0.00169 -0.00196 -0.00365 2.06544 A12 1.80036 -0.00001 0.00252 0.00295 0.00550 1.80586 A13 1.96936 -0.00003 -0.00290 -0.00106 -0.00399 1.96537 A14 1.69063 0.00031 0.00346 0.00449 0.00794 1.69857 A15 1.78439 -0.00020 0.00400 -0.00005 0.00394 1.78833 A16 2.05045 0.00011 -0.00116 0.00163 0.00052 2.05097 A17 2.05043 0.00012 -0.00116 0.00164 0.00053 2.05096 A18 2.10338 -0.00022 -0.00088 -0.00455 -0.00545 2.09793 A19 1.80015 0.00000 0.00250 0.00298 0.00550 1.80566 A20 1.78460 -0.00021 0.00407 -0.00012 0.00393 1.78854 A21 1.69076 0.00030 0.00350 0.00442 0.00792 1.69868 A22 2.06907 -0.00003 -0.00172 -0.00194 -0.00365 2.06542 A23 2.06433 0.00001 -0.00168 -0.00149 -0.00324 2.06109 A24 1.96938 -0.00003 -0.00289 -0.00106 -0.00399 1.96539 A25 1.80036 -0.00001 0.00252 0.00295 0.00550 1.80586 A26 1.69063 0.00031 0.00346 0.00449 0.00794 1.69857 A27 1.78439 -0.00020 0.00400 -0.00005 0.00394 1.78833 A28 2.06441 0.00001 -0.00165 -0.00153 -0.00326 2.06116 A29 2.06909 -0.00003 -0.00169 -0.00196 -0.00365 2.06544 A30 1.96936 -0.00003 -0.00290 -0.00106 -0.00399 1.96537 D1 0.38993 -0.00021 0.00936 0.00016 0.00951 0.39945 D2 2.87871 -0.00030 -0.00163 -0.00739 -0.00901 2.86971 D3 -1.56533 0.00006 0.00346 -0.00081 0.00265 -1.56268 D4 3.10488 -0.00015 0.00125 -0.00266 -0.00141 3.10347 D5 -0.68953 -0.00024 -0.00974 -0.01021 -0.01993 -0.70945 D6 1.14961 0.00012 -0.00464 -0.00363 -0.00826 1.14135 D7 -2.87881 0.00031 0.00160 0.00744 0.00903 -2.86978 D8 -0.38992 0.00021 -0.00932 -0.00021 -0.00952 -0.39944 D9 1.56523 -0.00006 -0.00347 0.00082 -0.00265 1.56258 D10 0.68942 0.00025 0.00971 0.01026 0.01995 0.70938 D11 -3.10486 0.00015 -0.00121 0.00261 0.00140 -3.10347 D12 -1.14972 -0.00012 0.00463 0.00364 0.00827 -1.14145 D13 -0.93971 -0.00025 0.00136 -0.00239 -0.00103 -0.94074 D14 1.17586 -0.00014 0.00151 -0.00164 -0.00012 1.17575 D15 -3.09635 -0.00013 0.00044 -0.00143 -0.00098 -3.09732 D16 -3.09633 -0.00013 0.00045 -0.00143 -0.00097 -3.09731 D17 -0.98076 -0.00002 0.00060 -0.00068 -0.00006 -0.98082 D18 1.03022 -0.00001 -0.00047 -0.00047 -0.00092 1.02930 D19 1.17576 -0.00014 0.00149 -0.00160 -0.00011 1.17565 D20 -2.99185 -0.00002 0.00164 -0.00085 0.00080 -2.99104 D21 -0.98087 -0.00001 0.00057 -0.00064 -0.00006 -0.98093 D22 0.93971 0.00025 -0.00136 0.00239 0.00103 0.94074 D23 3.09633 0.00013 -0.00045 0.00143 0.00097 3.09731 D24 -1.17576 0.00014 -0.00149 0.00160 0.00011 -1.17565 D25 -1.17586 0.00014 -0.00151 0.00164 0.00012 -1.17575 D26 0.98076 0.00002 -0.00060 0.00068 0.00006 0.98082 D27 2.99185 0.00002 -0.00164 0.00085 -0.00080 2.99104 D28 3.09635 0.00013 -0.00044 0.00143 0.00098 3.09732 D29 -1.03022 0.00001 0.00047 0.00047 0.00092 -1.02930 D30 0.98087 0.00001 -0.00057 0.00064 0.00006 0.98093 D31 1.56533 -0.00006 -0.00346 0.00081 -0.00265 1.56268 D32 -0.38993 0.00021 -0.00936 -0.00016 -0.00951 -0.39945 D33 -2.87871 0.00030 0.00163 0.00739 0.00901 -2.86971 D34 -1.14961 -0.00012 0.00464 0.00363 0.00826 -1.14135 D35 -3.10488 0.00015 -0.00125 0.00266 0.00141 -3.10347 D36 0.68953 0.00024 0.00974 0.01021 0.01993 0.70945 D37 -1.56523 0.00006 0.00347 -0.00082 0.00265 -1.56258 D38 2.87881 -0.00031 -0.00160 -0.00744 -0.00903 2.86978 D39 0.38992 -0.00021 0.00932 0.00021 0.00952 0.39944 D40 1.14972 0.00012 -0.00463 -0.00364 -0.00827 1.14145 D41 -0.68942 -0.00025 -0.00971 -0.01026 -0.01995 -0.70938 D42 3.10486 -0.00015 0.00121 -0.00261 -0.00140 3.10347 Item Value Threshold Converged? Maximum Force 0.001026 0.000450 NO RMS Force 0.000293 0.000300 YES Maximum Displacement 0.016658 0.001800 NO RMS Displacement 0.004310 0.001200 NO Predicted change in Energy=-3.236453D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.139465 1.446862 0.098152 2 1 0 0.190926 1.940779 1.069809 3 6 0 -1.125980 1.036215 -0.355226 4 1 0 -2.007082 1.532349 0.051004 5 1 0 -1.236103 0.783773 -1.408545 6 6 0 1.299726 0.802907 -0.365074 7 1 0 1.351263 0.534826 -1.419018 8 1 0 2.262491 1.121671 0.033652 9 6 0 -0.139465 -1.446862 -0.098152 10 1 0 -0.190926 -1.940779 -1.069809 11 6 0 1.125980 -1.036215 0.355226 12 1 0 2.007082 -1.532349 -0.051004 13 1 0 1.236103 -0.783773 1.408545 14 6 0 -1.299726 -0.802907 0.365074 15 1 0 -1.351263 -0.534826 1.419018 16 1 0 -2.262491 -1.121671 -0.033652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091201 0.000000 3 C 1.405537 2.140841 0.000000 4 H 2.148766 2.456831 1.089731 0.000000 5 H 2.145230 3.085014 1.088731 1.812473 0.000000 6 C 1.405511 2.140812 2.436919 3.411771 2.742193 7 H 2.145243 3.085019 2.742220 3.799275 2.599335 8 H 2.148755 2.456815 3.411783 4.289314 3.799246 9 C 2.913757 3.598528 2.684207 3.519366 2.809889 10 H 3.598528 4.448625 3.201163 4.076427 2.937740 11 C 2.684207 3.201163 3.141819 4.062776 3.464488 12 H 3.519366 4.076427 4.062776 5.051365 4.210177 13 H 2.809889 2.937740 3.464488 4.210177 4.062635 14 C 2.684023 3.201016 1.982773 2.460166 2.380615 15 H 2.809634 2.937501 2.380517 2.564133 3.122031 16 H 3.519110 4.076210 2.459988 2.667626 2.564083 6 7 8 9 10 6 C 0.000000 7 H 1.088724 0.000000 8 H 1.089730 1.812450 0.000000 9 C 2.684023 2.809634 3.519110 0.000000 10 H 3.201016 2.937501 4.076210 1.091201 0.000000 11 C 1.982773 2.380517 2.459988 1.405537 2.140841 12 H 2.460166 2.564133 2.667626 2.148766 2.456831 13 H 2.380615 3.122031 2.564083 2.145230 3.085014 14 C 3.141481 3.464138 4.062417 1.405511 2.140812 15 H 3.464138 4.062295 4.209803 2.145243 3.085019 16 H 4.062417 4.209803 5.050999 2.148755 2.456815 11 12 13 14 15 11 C 0.000000 12 H 1.089731 0.000000 13 H 1.088731 1.812473 0.000000 14 C 2.436919 3.411771 2.742193 0.000000 15 H 2.742220 3.799275 2.599335 1.088724 0.000000 16 H 3.411783 4.289314 3.799246 1.089730 1.812450 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.139465 1.446862 0.098152 2 1 0 0.190926 1.940779 1.069809 3 6 0 -1.125980 1.036215 -0.355226 4 1 0 -2.007082 1.532349 0.051004 5 1 0 -1.236103 0.783773 -1.408545 6 6 0 1.299726 0.802907 -0.365074 7 1 0 1.351263 0.534826 -1.419018 8 1 0 2.262491 1.121671 0.033652 9 6 0 -0.139465 -1.446862 -0.098152 10 1 0 -0.190926 -1.940779 -1.069809 11 6 0 1.125980 -1.036215 0.355226 12 1 0 2.007082 -1.532349 -0.051004 13 1 0 1.236103 -0.783773 1.408545 14 6 0 -1.299726 -0.802907 0.365074 15 1 0 -1.351263 -0.534826 1.419018 16 1 0 -2.262491 -1.121671 -0.033652 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5153499 4.0403051 2.4486759 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.3481703467 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.13D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\TS Activation Energies\Chair TS_6-31.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000016 -0.000001 0.000001 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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(RB3LYP) = -234.556896663 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0102 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 0.000021344 0.000292598 0.001373592 2 1 0.000021205 0.000258595 -0.000499060 3 6 -0.000677489 -0.000709412 -0.000804828 4 1 -0.000081307 -0.000304709 0.000142738 5 1 0.000037568 0.000262204 0.000122412 6 6 0.000557871 -0.000853396 -0.000805596 7 1 0.000012292 0.000272442 0.000117273 8 1 0.000021735 -0.000306025 0.000140114 9 6 -0.000021344 -0.000292598 -0.001373592 10 1 -0.000021205 -0.000258595 0.000499060 11 6 0.000677489 0.000709412 0.000804828 12 1 0.000081307 0.000304709 -0.000142738 13 1 -0.000037568 -0.000262204 -0.000122412 14 6 -0.000557871 0.000853396 0.000805596 15 1 -0.000012292 -0.000272442 -0.000117273 16 1 -0.000021735 0.000306025 -0.000140114 ------------------------------------------------------------------- Cartesian Forces: Max 0.001373592 RMS 0.000499773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000827632 RMS 0.000229140 Search for a local minimum. Step number 5 out of a maximum of 98 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= -6.78D-05 DEPred=-3.24D-05 R= 2.10D+00 TightC=F SS= 1.41D+00 RLast= 7.59D-02 DXNew= 7.3972D-01 2.2765D-01 Trust test= 2.10D+00 RLast= 7.59D-02 DXMaxT set to 4.40D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00780 0.00789 0.01623 0.02323 0.02560 Eigenvalues --- 0.03477 0.04301 0.05785 0.05815 0.05822 Eigenvalues --- 0.06280 0.06695 0.06933 0.07118 0.07179 Eigenvalues --- 0.08044 0.08064 0.08077 0.08265 0.08838 Eigenvalues --- 0.09459 0.10536 0.11764 0.14339 0.14676 Eigenvalues --- 0.15217 0.17117 0.22099 0.36482 0.36482 Eigenvalues --- 0.36483 0.36500 0.36530 0.36587 0.36696 Eigenvalues --- 0.36698 0.36699 0.37023 0.43310 0.44772 Eigenvalues --- 0.47448 0.54210 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.18476194D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.06699 -0.96884 -1.12855 1.03040 Iteration 1 RMS(Cart)= 0.00508206 RMS(Int)= 0.00006649 Iteration 2 RMS(Cart)= 0.00002122 RMS(Int)= 0.00006319 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006319 ClnCor: largest displacement from symmetrization is 1.13D-12 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06207 -0.00033 -0.00101 -0.00025 -0.00126 2.06081 R2 2.65608 0.00081 0.00463 -0.00065 0.00398 2.66006 R3 2.65603 0.00083 0.00467 -0.00064 0.00403 2.66006 R4 2.05929 -0.00002 0.00024 0.00012 0.00036 2.05965 R5 2.05740 -0.00018 -0.00027 0.00006 -0.00021 2.05719 R6 3.74690 -0.00047 -0.02814 -0.00267 -0.03081 3.71608 R7 2.05739 -0.00018 -0.00026 0.00006 -0.00020 2.05719 R8 2.05929 -0.00002 0.00024 0.00012 0.00036 2.05965 R9 3.74690 -0.00047 -0.02814 -0.00267 -0.03081 3.71608 R10 2.06207 -0.00033 -0.00101 -0.00025 -0.00126 2.06081 R11 2.65608 0.00081 0.00463 -0.00065 0.00398 2.66006 R12 2.65603 0.00083 0.00467 -0.00064 0.00403 2.66006 R13 2.05929 -0.00002 0.00024 0.00012 0.00036 2.05965 R14 2.05740 -0.00018 -0.00027 0.00006 -0.00021 2.05719 R15 2.05739 -0.00018 -0.00026 0.00006 -0.00020 2.05719 R16 2.05929 -0.00002 0.00024 0.00012 0.00036 2.05965 A1 2.05097 0.00005 0.00220 -0.00013 0.00227 2.05323 A2 2.05096 0.00005 0.00225 -0.00014 0.00230 2.05326 A3 2.09793 -0.00006 -0.00556 0.00036 -0.00514 2.09279 A4 2.06542 0.00007 -0.00181 0.00024 -0.00142 2.06400 A5 2.06109 0.00000 -0.00241 -0.00015 -0.00256 2.05853 A6 1.80566 -0.00005 0.00320 0.00017 0.00341 1.80907 A7 1.96539 -0.00001 -0.00292 0.00046 -0.00236 1.96304 A8 1.78854 -0.00025 -0.00026 -0.00091 -0.00121 1.78733 A9 1.69868 0.00021 0.00789 -0.00016 0.00772 1.70639 A10 2.06116 -0.00001 -0.00248 -0.00016 -0.00265 2.05850 A11 2.06544 0.00007 -0.00184 0.00022 -0.00147 2.06397 A12 1.80586 -0.00006 0.00315 0.00016 0.00335 1.80920 A13 1.96537 -0.00001 -0.00292 0.00047 -0.00236 1.96301 A14 1.69857 0.00021 0.00801 -0.00014 0.00786 1.70643 A15 1.78833 -0.00023 -0.00014 -0.00087 -0.00105 1.78728 A16 2.05097 0.00005 0.00220 -0.00013 0.00227 2.05323 A17 2.05096 0.00005 0.00225 -0.00014 0.00230 2.05326 A18 2.09793 -0.00006 -0.00556 0.00036 -0.00514 2.09279 A19 1.80566 -0.00005 0.00320 0.00017 0.00341 1.80907 A20 1.78854 -0.00025 -0.00026 -0.00091 -0.00121 1.78733 A21 1.69868 0.00021 0.00789 -0.00016 0.00772 1.70639 A22 2.06542 0.00007 -0.00181 0.00024 -0.00142 2.06400 A23 2.06109 0.00000 -0.00241 -0.00015 -0.00256 2.05853 A24 1.96539 -0.00001 -0.00292 0.00046 -0.00236 1.96304 A25 1.80586 -0.00006 0.00315 0.00016 0.00335 1.80920 A26 1.69857 0.00021 0.00801 -0.00014 0.00786 1.70643 A27 1.78833 -0.00023 -0.00014 -0.00087 -0.00105 1.78728 A28 2.06116 -0.00001 -0.00248 -0.00016 -0.00265 2.05850 A29 2.06544 0.00007 -0.00184 0.00022 -0.00147 2.06397 A30 1.96537 -0.00001 -0.00292 0.00047 -0.00236 1.96301 D1 0.39945 -0.00027 -0.00163 -0.00156 -0.00314 0.39631 D2 2.86971 -0.00018 -0.01311 -0.00053 -0.01366 2.85604 D3 -1.56268 0.00003 -0.00261 -0.00067 -0.00329 -1.56596 D4 3.10347 -0.00015 -0.00258 -0.00140 -0.00392 3.09955 D5 -0.70945 -0.00006 -0.01406 -0.00037 -0.01445 -0.72390 D6 1.14135 0.00015 -0.00355 -0.00051 -0.00407 1.13727 D7 -2.86978 0.00018 0.01321 0.00055 0.01378 -2.85601 D8 -0.39944 0.00027 0.00155 0.00154 0.00303 -0.39641 D9 1.56258 -0.00003 0.00262 0.00068 0.00331 1.56588 D10 0.70938 0.00007 0.01416 0.00039 0.01457 0.72395 D11 -3.10347 0.00015 0.00250 0.00138 0.00382 -3.09965 D12 -1.14145 -0.00015 0.00358 0.00052 0.00410 -1.13735 D13 -0.94074 -0.00012 -0.00314 0.00055 -0.00262 -0.94336 D14 1.17575 -0.00007 -0.00199 0.00038 -0.00160 1.17414 D15 -3.09732 -0.00007 -0.00258 0.00062 -0.00195 -3.09927 D16 -3.09731 -0.00007 -0.00258 0.00061 -0.00196 -3.09927 D17 -0.98082 -0.00002 -0.00143 0.00044 -0.00095 -0.98176 D18 1.02930 -0.00003 -0.00202 0.00068 -0.00129 1.02800 D19 1.17565 -0.00006 -0.00194 0.00039 -0.00154 1.17412 D20 -2.99104 -0.00001 -0.00078 0.00022 -0.00052 -2.99157 D21 -0.98093 -0.00002 -0.00138 0.00046 -0.00087 -0.98180 D22 0.94074 0.00012 0.00314 -0.00055 0.00262 0.94336 D23 3.09731 0.00007 0.00258 -0.00061 0.00196 3.09927 D24 -1.17565 0.00006 0.00194 -0.00039 0.00154 -1.17412 D25 -1.17575 0.00007 0.00199 -0.00038 0.00160 -1.17414 D26 0.98082 0.00002 0.00143 -0.00044 0.00095 0.98176 D27 2.99104 0.00001 0.00078 -0.00022 0.00052 2.99157 D28 3.09732 0.00007 0.00258 -0.00062 0.00195 3.09927 D29 -1.02930 0.00003 0.00202 -0.00068 0.00129 -1.02800 D30 0.98093 0.00002 0.00138 -0.00046 0.00087 0.98180 D31 1.56268 -0.00003 0.00261 0.00067 0.00329 1.56596 D32 -0.39945 0.00027 0.00163 0.00156 0.00314 -0.39631 D33 -2.86971 0.00018 0.01311 0.00053 0.01366 -2.85604 D34 -1.14135 -0.00015 0.00355 0.00051 0.00407 -1.13727 D35 -3.10347 0.00015 0.00258 0.00140 0.00392 -3.09955 D36 0.70945 0.00006 0.01406 0.00037 0.01445 0.72390 D37 -1.56258 0.00003 -0.00262 -0.00068 -0.00331 -1.56588 D38 2.86978 -0.00018 -0.01321 -0.00055 -0.01378 2.85601 D39 0.39944 -0.00027 -0.00155 -0.00154 -0.00303 0.39641 D40 1.14145 0.00015 -0.00358 -0.00052 -0.00410 1.13735 D41 -0.70938 -0.00007 -0.01416 -0.00039 -0.01457 -0.72395 D42 3.10347 -0.00015 -0.00250 -0.00138 -0.00382 3.09965 Item Value Threshold Converged? Maximum Force 0.000828 0.000450 NO RMS Force 0.000229 0.000300 YES Maximum Displacement 0.016595 0.001800 NO RMS Displacement 0.005084 0.001200 NO Predicted change in Energy=-2.306860D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.139311 1.444853 0.099973 2 1 0 0.191233 1.943951 1.068202 3 6 0 -1.126713 1.028378 -0.353007 4 1 0 -2.008646 1.523651 0.052980 5 1 0 -1.235791 0.783203 -1.408033 6 6 0 1.299052 0.795039 -0.362847 7 1 0 1.350905 0.534430 -1.418539 8 1 0 2.262450 1.112890 0.035604 9 6 0 -0.139311 -1.444853 -0.099973 10 1 0 -0.191233 -1.943951 -1.068202 11 6 0 1.126713 -1.028378 0.353007 12 1 0 2.008646 -1.523651 -0.052980 13 1 0 1.235791 -0.783203 1.408033 14 6 0 -1.299052 -0.795039 0.362847 15 1 0 -1.350905 -0.534430 1.418539 16 1 0 -2.262450 -1.112890 -0.035604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090532 0.000000 3 C 1.407643 2.143616 0.000000 4 H 2.149916 2.459023 1.089921 0.000000 5 H 2.145407 3.084716 1.088618 1.811113 0.000000 6 C 1.407644 2.143633 2.436982 3.412427 2.741894 7 H 2.145392 3.084715 2.741885 3.798751 2.598652 8 H 2.149898 2.459036 3.412416 4.290838 3.798746 9 C 2.909984 3.599706 2.675043 3.511385 2.806693 10 H 3.599706 4.452671 3.197086 4.072383 2.940060 11 C 2.675043 3.197086 3.131553 4.053806 3.458975 12 H 3.511385 4.072383 4.053806 5.043403 4.205249 13 H 2.806693 2.940060 3.458975 4.205249 4.061105 14 C 2.674903 3.196958 1.966467 2.444558 2.372945 15 H 2.806585 2.939948 2.372973 2.555987 3.120724 16 H 3.511251 4.072250 2.444518 2.650209 2.555926 6 7 8 9 10 6 C 0.000000 7 H 1.088618 0.000000 8 H 1.089921 1.811094 0.000000 9 C 2.674903 2.806585 3.511251 0.000000 10 H 3.196958 2.939948 4.072250 1.090532 0.000000 11 C 1.966467 2.372973 2.444518 1.407643 2.143616 12 H 2.444558 2.555987 2.650209 2.149916 2.459023 13 H 2.372945 3.120724 2.555926 2.145407 3.084716 14 C 3.131314 3.458771 4.053588 1.407644 2.143633 15 H 3.458771 4.060941 4.205057 2.145392 3.084715 16 H 4.053588 4.205057 5.043202 2.149898 2.459036 11 12 13 14 15 11 C 0.000000 12 H 1.089921 0.000000 13 H 1.088618 1.811113 0.000000 14 C 2.436982 3.412427 2.741894 0.000000 15 H 2.741885 3.798751 2.598652 1.088618 0.000000 16 H 3.412416 4.290838 3.798746 1.089921 1.811094 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.139311 1.444853 0.099973 2 1 0 0.191233 1.943951 1.068202 3 6 0 -1.126713 1.028378 -0.353007 4 1 0 -2.008646 1.523651 0.052980 5 1 0 -1.235791 0.783203 -1.408033 6 6 0 1.299052 0.795039 -0.362847 7 1 0 1.350905 0.534430 -1.418539 8 1 0 2.262450 1.112890 0.035604 9 6 0 -0.139311 -1.444853 -0.099973 10 1 0 -0.191233 -1.943951 -1.068202 11 6 0 1.126713 -1.028378 0.353007 12 1 0 2.008646 -1.523651 -0.052980 13 1 0 1.235791 -0.783203 1.408033 14 6 0 -1.299052 -0.795039 0.362847 15 1 0 -1.350905 -0.534430 1.418539 16 1 0 -2.262450 -1.112890 -0.035604 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5154810 4.0724714 2.4600974 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6483750619 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.13D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\TS Activation Energies\Chair TS_6-31.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000084 0.000010 0.000007 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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(RB3LYP) = -234.556932227 A.U. after 8 cycles NFock= 8 Conv=0.24D-08 -V/T= 2.0102 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 0.000002004 0.000043473 0.000000759 2 1 0.000003482 0.000031031 -0.000020665 3 6 -0.000003554 -0.000013905 -0.000001317 4 1 0.000017232 -0.000014288 0.000013682 5 1 -0.000013691 0.000012567 0.000009087 6 6 0.000006306 -0.000017252 -0.000001972 7 1 0.000016933 0.000008254 0.000009649 8 1 -0.000018843 -0.000011507 0.000015514 9 6 -0.000002004 -0.000043473 -0.000000759 10 1 -0.000003482 -0.000031031 0.000020665 11 6 0.000003554 0.000013905 0.000001317 12 1 -0.000017232 0.000014288 -0.000013682 13 1 0.000013691 -0.000012567 -0.000009087 14 6 -0.000006306 0.000017252 0.000001972 15 1 -0.000016933 -0.000008254 -0.000009649 16 1 0.000018843 0.000011507 -0.000015514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043473 RMS 0.000015992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019443 RMS 0.000011353 Search for a local minimum. Step number 6 out of a maximum of 98 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 6 DE= -3.56D-05 DEPred=-2.31D-05 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 6.51D-02 DXNew= 7.3972D-01 1.9538D-01 Trust test= 1.54D+00 RLast= 6.51D-02 DXMaxT set to 4.40D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00793 0.00866 0.01658 0.02054 0.02323 Eigenvalues --- 0.03476 0.04289 0.05816 0.05824 0.05859 Eigenvalues --- 0.06280 0.06529 0.06680 0.06907 0.07151 Eigenvalues --- 0.07855 0.08059 0.08080 0.08084 0.08360 Eigenvalues --- 0.09476 0.10546 0.11794 0.14320 0.14659 Eigenvalues --- 0.14996 0.17096 0.22097 0.36291 0.36482 Eigenvalues --- 0.36482 0.36483 0.36500 0.36625 0.36696 Eigenvalues --- 0.36698 0.36699 0.37144 0.43298 0.44746 Eigenvalues --- 0.47448 0.51586 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-4.98522378D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00651 0.05415 -0.10229 0.09423 -0.05260 Iteration 1 RMS(Cart)= 0.00034497 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000116 ClnCor: largest displacement from symmetrization is 5.99D-13 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06081 0.00000 -0.00003 0.00000 -0.00003 2.06078 R2 2.66006 0.00001 0.00009 0.00004 0.00013 2.66019 R3 2.66006 0.00001 0.00009 0.00004 0.00013 2.66019 R4 2.05965 -0.00001 0.00001 -0.00004 -0.00002 2.05963 R5 2.05719 -0.00001 0.00001 -0.00003 -0.00002 2.05717 R6 3.71608 0.00001 -0.00084 -0.00002 -0.00086 3.71523 R7 2.05719 -0.00001 0.00001 -0.00003 -0.00002 2.05717 R8 2.05965 -0.00001 0.00001 -0.00004 -0.00002 2.05963 R9 3.71608 0.00001 -0.00084 -0.00002 -0.00086 3.71523 R10 2.06081 0.00000 -0.00003 0.00000 -0.00003 2.06078 R11 2.66006 0.00001 0.00009 0.00004 0.00013 2.66019 R12 2.66006 0.00001 0.00009 0.00004 0.00013 2.66019 R13 2.05965 -0.00001 0.00001 -0.00004 -0.00002 2.05963 R14 2.05719 -0.00001 0.00001 -0.00003 -0.00002 2.05717 R15 2.05719 -0.00001 0.00001 -0.00003 -0.00002 2.05717 R16 2.05965 -0.00001 0.00001 -0.00004 -0.00002 2.05963 A1 2.05323 0.00001 0.00013 -0.00012 0.00001 2.05324 A2 2.05326 0.00001 0.00013 -0.00012 0.00001 2.05327 A3 2.09279 -0.00002 -0.00031 0.00022 -0.00010 2.09270 A4 2.06400 -0.00001 -0.00012 -0.00010 -0.00022 2.06378 A5 2.05853 0.00001 -0.00011 0.00014 0.00003 2.05856 A6 1.80907 0.00001 0.00019 0.00015 0.00035 1.80941 A7 1.96304 0.00000 -0.00008 -0.00003 -0.00010 1.96294 A8 1.78733 0.00000 -0.00004 -0.00004 -0.00008 1.78725 A9 1.70639 -0.00001 0.00032 -0.00014 0.00018 1.70657 A10 2.05850 0.00001 -0.00011 0.00014 0.00003 2.05853 A11 2.06397 -0.00001 -0.00012 -0.00011 -0.00023 2.06374 A12 1.80920 0.00001 0.00019 0.00015 0.00034 1.80954 A13 1.96301 0.00000 -0.00008 -0.00002 -0.00010 1.96291 A14 1.70643 -0.00001 0.00032 -0.00015 0.00018 1.70660 A15 1.78728 0.00000 -0.00003 -0.00003 -0.00006 1.78722 A16 2.05323 0.00001 0.00013 -0.00012 0.00001 2.05324 A17 2.05326 0.00001 0.00013 -0.00012 0.00001 2.05327 A18 2.09279 -0.00002 -0.00031 0.00022 -0.00010 2.09270 A19 1.80907 0.00001 0.00019 0.00015 0.00035 1.80941 A20 1.78733 0.00000 -0.00004 -0.00004 -0.00008 1.78725 A21 1.70639 -0.00001 0.00032 -0.00014 0.00018 1.70657 A22 2.06400 -0.00001 -0.00012 -0.00010 -0.00022 2.06378 A23 2.05853 0.00001 -0.00011 0.00014 0.00003 2.05856 A24 1.96304 0.00000 -0.00008 -0.00003 -0.00010 1.96294 A25 1.80920 0.00001 0.00019 0.00015 0.00034 1.80954 A26 1.70643 -0.00001 0.00032 -0.00015 0.00018 1.70660 A27 1.78728 0.00000 -0.00003 -0.00003 -0.00006 1.78722 A28 2.05850 0.00001 -0.00011 0.00014 0.00003 2.05853 A29 2.06397 -0.00001 -0.00012 -0.00011 -0.00023 2.06374 A30 1.96301 0.00000 -0.00008 -0.00002 -0.00010 1.96291 D1 0.39631 -0.00001 -0.00007 -0.00034 -0.00042 0.39589 D2 2.85604 -0.00001 -0.00056 -0.00034 -0.00089 2.85515 D3 -1.56596 -0.00001 -0.00010 -0.00035 -0.00045 -1.56642 D4 3.09955 -0.00002 -0.00019 -0.00041 -0.00060 3.09894 D5 -0.72390 -0.00002 -0.00068 -0.00040 -0.00108 -0.72499 D6 1.13727 -0.00002 -0.00022 -0.00042 -0.00064 1.13664 D7 -2.85601 0.00001 0.00056 0.00033 0.00089 -2.85511 D8 -0.39641 0.00001 0.00007 0.00035 0.00041 -0.39600 D9 1.56588 0.00001 0.00010 0.00036 0.00046 1.56634 D10 0.72395 0.00002 0.00068 0.00040 0.00108 0.72503 D11 -3.09965 0.00002 0.00019 0.00041 0.00060 -3.09904 D12 -1.13735 0.00002 0.00022 0.00042 0.00064 -1.13670 D13 -0.94336 -0.00001 -0.00017 0.00039 0.00022 -0.94314 D14 1.17414 0.00000 -0.00012 0.00054 0.00042 1.17456 D15 -3.09927 0.00000 -0.00011 0.00046 0.00035 -3.09892 D16 -3.09927 0.00000 -0.00011 0.00046 0.00035 -3.09892 D17 -0.98176 0.00001 -0.00005 0.00060 0.00055 -0.98121 D18 1.02800 0.00001 -0.00004 0.00053 0.00048 1.02849 D19 1.17412 0.00000 -0.00012 0.00054 0.00042 1.17454 D20 -2.99157 0.00001 -0.00006 0.00068 0.00062 -2.99094 D21 -0.98180 0.00001 -0.00005 0.00061 0.00056 -0.98124 D22 0.94336 0.00001 0.00017 -0.00039 -0.00022 0.94314 D23 3.09927 0.00000 0.00011 -0.00046 -0.00035 3.09892 D24 -1.17412 0.00000 0.00012 -0.00054 -0.00042 -1.17454 D25 -1.17414 0.00000 0.00012 -0.00054 -0.00042 -1.17456 D26 0.98176 -0.00001 0.00005 -0.00060 -0.00055 0.98121 D27 2.99157 -0.00001 0.00006 -0.00068 -0.00062 2.99094 D28 3.09927 0.00000 0.00011 -0.00046 -0.00035 3.09892 D29 -1.02800 -0.00001 0.00004 -0.00053 -0.00048 -1.02849 D30 0.98180 -0.00001 0.00005 -0.00061 -0.00056 0.98124 D31 1.56596 0.00001 0.00010 0.00035 0.00045 1.56642 D32 -0.39631 0.00001 0.00007 0.00034 0.00042 -0.39589 D33 -2.85604 0.00001 0.00056 0.00034 0.00089 -2.85515 D34 -1.13727 0.00002 0.00022 0.00042 0.00064 -1.13664 D35 -3.09955 0.00002 0.00019 0.00041 0.00060 -3.09894 D36 0.72390 0.00002 0.00068 0.00040 0.00108 0.72499 D37 -1.56588 -0.00001 -0.00010 -0.00036 -0.00046 -1.56634 D38 2.85601 -0.00001 -0.00056 -0.00033 -0.00089 2.85511 D39 0.39641 -0.00001 -0.00007 -0.00035 -0.00041 0.39600 D40 1.13735 -0.00002 -0.00022 -0.00042 -0.00064 1.13670 D41 -0.72395 -0.00002 -0.00068 -0.00040 -0.00108 -0.72503 D42 3.09965 -0.00002 -0.00019 -0.00041 -0.00060 3.09904 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001192 0.001800 YES RMS Displacement 0.000345 0.001200 YES Predicted change in Energy=-1.501548D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4076 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4076 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0899 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0886 -DE/DX = 0.0 ! ! R6 R(3,14) 1.9665 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0886 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0899 -DE/DX = 0.0 ! ! R9 R(6,11) 1.9665 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0905 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4076 -DE/DX = 0.0 ! ! R12 R(9,14) 1.4076 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0899 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0886 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0886 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0899 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.6416 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.6431 -DE/DX = 0.0 ! ! A3 A(3,1,6) 119.9082 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.2585 -DE/DX = 0.0 ! ! A5 A(1,3,5) 117.9449 -DE/DX = 0.0 ! ! A6 A(1,3,14) 103.6518 -DE/DX = 0.0 ! ! A7 A(4,3,5) 112.4738 -DE/DX = 0.0 ! ! A8 A(4,3,14) 102.4063 -DE/DX = 0.0 ! ! A9 A(5,3,14) 97.7692 -DE/DX = 0.0 ! ! A10 A(1,6,7) 117.9435 -DE/DX = 0.0 ! ! A11 A(1,6,8) 118.2568 -DE/DX = 0.0 ! ! A12 A(1,6,11) 103.6598 -DE/DX = 0.0 ! ! A13 A(7,6,8) 112.472 -DE/DX = 0.0 ! ! A14 A(7,6,11) 97.771 -DE/DX = 0.0 ! ! A15 A(8,6,11) 102.4036 -DE/DX = 0.0 ! ! A16 A(10,9,11) 117.6416 -DE/DX = 0.0 ! ! A17 A(10,9,14) 117.6431 -DE/DX = 0.0 ! ! A18 A(11,9,14) 119.9082 -DE/DX = 0.0 ! ! A19 A(6,11,9) 103.6518 -DE/DX = 0.0 ! ! A20 A(6,11,12) 102.4063 -DE/DX = 0.0 ! ! A21 A(6,11,13) 97.7692 -DE/DX = 0.0 ! ! A22 A(9,11,12) 118.2585 -DE/DX = 0.0 ! ! A23 A(9,11,13) 117.9449 -DE/DX = 0.0 ! ! A24 A(12,11,13) 112.4738 -DE/DX = 0.0 ! ! A25 A(3,14,9) 103.6598 -DE/DX = 0.0 ! ! A26 A(3,14,15) 97.771 -DE/DX = 0.0 ! ! A27 A(3,14,16) 102.4036 -DE/DX = 0.0 ! ! A28 A(9,14,15) 117.9435 -DE/DX = 0.0 ! ! A29 A(9,14,16) 118.2568 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.472 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 22.7069 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 163.6391 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) -89.7231 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.591 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -41.4767 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) 65.161 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -163.6371 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -22.7128 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 89.7186 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 41.4791 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -177.5966 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) -65.1652 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) -54.0505 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) 67.2735 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) -177.5753 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) -177.5749 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) -56.2509 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) 58.9003 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) 67.2719 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) -171.4041 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) -56.2529 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) 54.0505 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) 177.5749 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) -67.2719 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) -67.2735 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) 56.2509 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) 171.4041 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) 177.5753 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) -58.9003 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) 56.2529 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) 89.7231 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) -22.7069 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) -163.6391 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) -65.161 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) -177.591 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) 41.4767 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) -89.7186 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) 163.6371 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) 22.7128 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) 65.1652 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) -41.4791 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) 177.5966 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.139311 1.444853 0.099973 2 1 0 0.191233 1.943951 1.068202 3 6 0 -1.126713 1.028378 -0.353007 4 1 0 -2.008646 1.523651 0.052980 5 1 0 -1.235791 0.783203 -1.408033 6 6 0 1.299052 0.795039 -0.362847 7 1 0 1.350905 0.534430 -1.418539 8 1 0 2.262450 1.112890 0.035604 9 6 0 -0.139311 -1.444853 -0.099973 10 1 0 -0.191233 -1.943951 -1.068202 11 6 0 1.126713 -1.028378 0.353007 12 1 0 2.008646 -1.523651 -0.052980 13 1 0 1.235791 -0.783203 1.408033 14 6 0 -1.299052 -0.795039 0.362847 15 1 0 -1.350905 -0.534430 1.418539 16 1 0 -2.262450 -1.112890 -0.035604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090532 0.000000 3 C 1.407643 2.143616 0.000000 4 H 2.149916 2.459023 1.089921 0.000000 5 H 2.145407 3.084716 1.088618 1.811113 0.000000 6 C 1.407644 2.143633 2.436982 3.412427 2.741894 7 H 2.145392 3.084715 2.741885 3.798751 2.598652 8 H 2.149898 2.459036 3.412416 4.290838 3.798746 9 C 2.909984 3.599706 2.675043 3.511385 2.806693 10 H 3.599706 4.452671 3.197086 4.072383 2.940060 11 C 2.675043 3.197086 3.131553 4.053806 3.458975 12 H 3.511385 4.072383 4.053806 5.043403 4.205249 13 H 2.806693 2.940060 3.458975 4.205249 4.061105 14 C 2.674903 3.196958 1.966467 2.444558 2.372945 15 H 2.806585 2.939948 2.372973 2.555987 3.120724 16 H 3.511251 4.072250 2.444518 2.650209 2.555926 6 7 8 9 10 6 C 0.000000 7 H 1.088618 0.000000 8 H 1.089921 1.811094 0.000000 9 C 2.674903 2.806585 3.511251 0.000000 10 H 3.196958 2.939948 4.072250 1.090532 0.000000 11 C 1.966467 2.372973 2.444518 1.407643 2.143616 12 H 2.444558 2.555987 2.650209 2.149916 2.459023 13 H 2.372945 3.120724 2.555926 2.145407 3.084716 14 C 3.131314 3.458771 4.053588 1.407644 2.143633 15 H 3.458771 4.060941 4.205057 2.145392 3.084715 16 H 4.053588 4.205057 5.043202 2.149898 2.459036 11 12 13 14 15 11 C 0.000000 12 H 1.089921 0.000000 13 H 1.088618 1.811113 0.000000 14 C 2.436982 3.412427 2.741894 0.000000 15 H 2.741885 3.798751 2.598652 1.088618 0.000000 16 H 3.412416 4.290838 3.798746 1.089921 1.811094 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.139311 1.444853 0.099973 2 1 0 0.191233 1.943951 1.068202 3 6 0 -1.126713 1.028378 -0.353007 4 1 0 -2.008646 1.523651 0.052980 5 1 0 -1.235791 0.783203 -1.408033 6 6 0 1.299052 0.795039 -0.362847 7 1 0 1.350905 0.534430 -1.418539 8 1 0 2.262450 1.112890 0.035604 9 6 0 -0.139311 -1.444853 -0.099973 10 1 0 -0.191233 -1.943951 -1.068202 11 6 0 1.126713 -1.028378 0.353007 12 1 0 2.008646 -1.523651 -0.052980 13 1 0 1.235791 -0.783203 1.408033 14 6 0 -1.299052 -0.795039 0.362847 15 1 0 -1.350905 -0.534430 1.418539 16 1 0 -2.262450 -1.112890 -0.035604 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5154810 4.0724714 2.4600974 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18658 -10.18658 -10.18656 -10.18656 -10.16938 Alpha occ. eigenvalues -- -10.16938 -0.80661 -0.74812 -0.69948 -0.62951 Alpha occ. eigenvalues -- -0.55622 -0.54156 -0.46975 -0.44889 -0.43220 Alpha occ. eigenvalues -- -0.40016 -0.37177 -0.36430 -0.35739 -0.34731 Alpha occ. eigenvalues -- -0.33450 -0.26434 -0.19341 Alpha virt. eigenvalues -- -0.01140 0.06385 0.10951 0.11178 0.13038 Alpha virt. eigenvalues -- 0.14656 0.15200 0.15427 0.18914 0.19157 Alpha virt. eigenvalues -- 0.19786 0.19920 0.22328 0.30410 0.31672 Alpha virt. eigenvalues -- 0.35228 0.35263 0.50258 0.51130 0.51634 Alpha virt. eigenvalues -- 0.52422 0.57508 0.57636 0.60942 0.62527 Alpha virt. eigenvalues -- 0.63423 0.64896 0.66887 0.74367 0.74748 Alpha virt. eigenvalues -- 0.79551 0.80625 0.81008 0.83903 0.85948 Alpha virt. eigenvalues -- 0.86122 0.87832 0.90604 0.93799 0.94163 Alpha virt. eigenvalues -- 0.94243 0.96052 0.97656 1.04779 1.16419 Alpha virt. eigenvalues -- 1.17981 1.22337 1.24553 1.37540 1.39587 Alpha virt. eigenvalues -- 1.40546 1.52890 1.56393 1.58547 1.71447 Alpha virt. eigenvalues -- 1.73379 1.74594 1.80041 1.80995 1.89180 Alpha virt. eigenvalues -- 1.95302 2.01558 2.04008 2.08548 2.08579 Alpha virt. eigenvalues -- 2.09168 2.24223 2.24532 2.26447 2.27475 Alpha virt. eigenvalues -- 2.28752 2.29553 2.31048 2.47250 2.51626 Alpha virt. eigenvalues -- 2.58662 2.59400 2.76204 2.79151 2.81263 Alpha virt. eigenvalues -- 2.84657 4.14449 4.25272 4.26657 4.42214 Alpha virt. eigenvalues -- 4.42292 4.50730 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.832173 0.377864 0.552725 -0.028097 -0.033085 0.552736 2 H 0.377864 0.616883 -0.053261 -0.007259 0.005617 -0.053261 3 C 0.552725 -0.053261 5.092180 0.359552 0.375405 -0.047624 4 H -0.028097 -0.007259 0.359552 0.577388 -0.041722 0.005479 5 H -0.033085 0.005617 0.375405 -0.041722 0.575678 -0.008057 6 C 0.552736 -0.053261 -0.047624 0.005479 -0.008057 5.092186 7 H -0.033086 0.005617 -0.008056 -0.000122 0.004816 0.375405 8 H -0.028098 -0.007258 0.005479 -0.000204 -0.000122 0.359551 9 C -0.055311 -0.000548 -0.040119 0.002176 -0.007680 -0.040133 10 H -0.000548 0.000027 -0.001127 -0.000048 0.001528 -0.001128 11 C -0.040119 -0.001127 -0.021657 0.000565 -0.000152 0.148954 12 H 0.002176 -0.000048 0.000565 -0.000002 -0.000044 -0.009420 13 H -0.007680 0.001528 -0.000152 -0.000044 0.000066 -0.023472 14 C -0.040133 -0.001128 0.148954 -0.009420 -0.023472 -0.021665 15 H -0.007681 0.001529 -0.023471 -0.002092 0.002418 -0.000152 16 H 0.002176 -0.000048 -0.009423 -0.000793 -0.002093 0.000565 7 8 9 10 11 12 1 C -0.033086 -0.028098 -0.055311 -0.000548 -0.040119 0.002176 2 H 0.005617 -0.007258 -0.000548 0.000027 -0.001127 -0.000048 3 C -0.008056 0.005479 -0.040119 -0.001127 -0.021657 0.000565 4 H -0.000122 -0.000204 0.002176 -0.000048 0.000565 -0.000002 5 H 0.004816 -0.000122 -0.007680 0.001528 -0.000152 -0.000044 6 C 0.375405 0.359551 -0.040133 -0.001128 0.148954 -0.009420 7 H 0.575686 -0.041724 -0.007681 0.001529 -0.023471 -0.002092 8 H -0.041724 0.577398 0.002176 -0.000048 -0.009423 -0.000793 9 C -0.007681 0.002176 4.832173 0.377864 0.552725 -0.028097 10 H 0.001529 -0.000048 0.377864 0.616883 -0.053261 -0.007259 11 C -0.023471 -0.009423 0.552725 -0.053261 5.092180 0.359552 12 H -0.002092 -0.000793 -0.028097 -0.007259 0.359552 0.577388 13 H 0.002418 -0.002093 -0.033085 0.005617 0.375405 -0.041722 14 C -0.000152 0.000565 0.552736 -0.053261 -0.047624 0.005479 15 H 0.000066 -0.000044 -0.033086 0.005617 -0.008056 -0.000122 16 H -0.000044 -0.000002 -0.028098 -0.007258 0.005479 -0.000204 13 14 15 16 1 C -0.007680 -0.040133 -0.007681 0.002176 2 H 0.001528 -0.001128 0.001529 -0.000048 3 C -0.000152 0.148954 -0.023471 -0.009423 4 H -0.000044 -0.009420 -0.002092 -0.000793 5 H 0.000066 -0.023472 0.002418 -0.002093 6 C -0.023472 -0.021665 -0.000152 0.000565 7 H 0.002418 -0.000152 0.000066 -0.000044 8 H -0.002093 0.000565 -0.000044 -0.000002 9 C -0.033085 0.552736 -0.033086 -0.028098 10 H 0.005617 -0.053261 0.005617 -0.007258 11 C 0.375405 -0.047624 -0.008056 0.005479 12 H -0.041722 0.005479 -0.000122 -0.000204 13 H 0.575678 -0.008057 0.004816 -0.000122 14 C -0.008057 5.092186 0.375405 0.359551 15 H 0.004816 0.375405 0.575686 -0.041724 16 H -0.000122 0.359551 -0.041724 0.577398 Mulliken charges: 1 1 C -0.046012 2 H 0.114874 3 C -0.329970 4 H 0.144644 5 H 0.150898 6 C -0.329965 7 H 0.150891 8 H 0.144640 9 C -0.046012 10 H 0.114874 11 C -0.329970 12 H 0.144644 13 H 0.150898 14 C -0.329965 15 H 0.150891 16 H 0.144640 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068862 3 C -0.034428 6 C -0.034433 9 C 0.068862 11 C -0.034428 14 C -0.034433 Electronic spatial extent (au): = 570.9282 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5706 YY= -41.9029 ZZ= -36.8281 XY= -0.6056 XZ= 0.2141 YZ= 2.2810 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5299 YY= -3.8023 ZZ= 1.2724 XY= -0.6056 XZ= 0.2141 YZ= 2.2810 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -319.9055 YYYY= -376.5513 ZZZZ= -95.1318 XXXY= -0.9516 XXXZ= 2.6366 YYYX= -4.3212 YYYZ= 27.7076 ZZZX= 2.0004 ZZZY= 15.7266 XXYY= -110.4710 XXZZ= -71.8941 YYZZ= -75.4165 XXYZ= 7.7076 YYXZ= 1.3304 ZZXY= -0.3374 N-N= 2.306483750619D+02 E-N=-1.003431304003D+03 KE= 2.321954146771D+02 Symmetry AG KE= 1.145623828457D+02 Symmetry AU KE= 1.176330318314D+02 1|1| IMPERIAL COLLEGE-CHWS-272|FOpt|RB3LYP|6-31G(d)|C6H10|AM6913|08-De c-2015|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ul trafine||Title Card Required||0,1|C,0.1393110887,1.4448529484,0.099973 274|H,0.1912330752,1.9439506762,1.068201747|C,-1.1267128131,1.02837758 82,-0.3530066089|H,-2.0086464172,1.5236508586,0.0529804601|H,-1.235790 8585,0.7832031749,-1.4080333803|C,1.2990522732,0.7950386441,-0.3628470 973|H,1.350904893,0.534430095,-1.4185385547|H,2.2624497771,1.112889828 9,0.0356038581|C,-0.1393110887,-1.4448529484,-0.099973274|H,-0.1912330 752,-1.9439506762,-1.068201747|C,1.1267128131,-1.0283775882,0.35300660 89|H,2.0086464172,-1.5236508586,-0.0529804601|H,1.2357908585,-0.783203 1749,1.4080333803|C,-1.2990522732,-0.7950386441,0.3628470973|H,-1.3509 04893,-0.534430095,1.4185385547|H,-2.2624497771,-1.1128898289,-0.03560 38581||Version=EM64W-G09RevD.01|State=1-AG|HF=-234.5569322|RMSD=2.386e -009|RMSF=1.599e-005|Dipole=0.,0.,0.|Quadrupole=1.8809353,-2.8269495,0 .9460142,-0.4502313,0.1591656,1.6958583|PG=CI [X(C6H10)]||@ PICNIC: A SNACK IN THE GRASS. Job cpu time: 0 days 0 hours 1 minutes 37.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 08 12:56:54 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\TS Activation Energies\Chair TS_6-31.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.1393110887,1.4448529484,0.099973274 H,0,0.1912330752,1.9439506762,1.068201747 C,0,-1.1267128131,1.0283775882,-0.3530066089 H,0,-2.0086464172,1.5236508586,0.0529804601 H,0,-1.2357908585,0.7832031749,-1.4080333803 C,0,1.2990522732,0.7950386441,-0.3628470973 H,0,1.350904893,0.534430095,-1.4185385547 H,0,2.2624497771,1.1128898289,0.0356038581 C,0,-0.1393110887,-1.4448529484,-0.099973274 H,0,-0.1912330752,-1.9439506762,-1.068201747 C,0,1.1267128131,-1.0283775882,0.3530066089 H,0,2.0086464172,-1.5236508586,-0.0529804601 H,0,1.2357908585,-0.7832031749,1.4080333803 C,0,-1.2990522732,-0.7950386441,0.3628470973 H,0,-1.350904893,-0.534430095,1.4185385547 H,0,-2.2624497771,-1.1128898289,-0.0356038581 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4076 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4076 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0899 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0886 calculate D2E/DX2 analytically ! ! R6 R(3,14) 1.9665 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0886 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0899 calculate D2E/DX2 analytically ! ! R9 R(6,11) 1.9665 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0905 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.4076 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.4076 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0899 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0886 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0886 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0899 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.6416 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.6431 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 119.9082 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.2585 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 117.9449 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 103.6518 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 112.4738 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 102.4063 calculate D2E/DX2 analytically ! ! A9 A(5,3,14) 97.7692 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 117.9435 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 118.2568 calculate D2E/DX2 analytically ! ! A12 A(1,6,11) 103.6598 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 112.472 calculate D2E/DX2 analytically ! ! A14 A(7,6,11) 97.771 calculate D2E/DX2 analytically ! ! A15 A(8,6,11) 102.4036 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 117.6416 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 117.6431 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 119.9082 calculate D2E/DX2 analytically ! ! A19 A(6,11,9) 103.6518 calculate D2E/DX2 analytically ! ! A20 A(6,11,12) 102.4063 calculate D2E/DX2 analytically ! ! A21 A(6,11,13) 97.7692 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 118.2585 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 117.9449 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 112.4738 calculate D2E/DX2 analytically ! ! A25 A(3,14,9) 103.6598 calculate D2E/DX2 analytically ! ! A26 A(3,14,15) 97.771 calculate D2E/DX2 analytically ! ! A27 A(3,14,16) 102.4036 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 117.9435 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 118.2568 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 112.472 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 22.7069 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 163.6391 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) -89.7231 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 177.591 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -41.4767 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) 65.161 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -163.6371 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -22.7128 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 89.7186 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) 41.4791 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) -177.5966 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,11) -65.1652 calculate D2E/DX2 analytically ! ! D13 D(1,3,14,9) -54.0505 calculate D2E/DX2 analytically ! ! D14 D(1,3,14,15) 67.2735 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,16) -177.5753 calculate D2E/DX2 analytically ! ! D16 D(4,3,14,9) -177.5749 calculate D2E/DX2 analytically ! ! D17 D(4,3,14,15) -56.2509 calculate D2E/DX2 analytically ! ! D18 D(4,3,14,16) 58.9003 calculate D2E/DX2 analytically ! ! D19 D(5,3,14,9) 67.2719 calculate D2E/DX2 analytically ! ! D20 D(5,3,14,15) -171.4041 calculate D2E/DX2 analytically ! ! D21 D(5,3,14,16) -56.2529 calculate D2E/DX2 analytically ! ! D22 D(1,6,11,9) 54.0505 calculate D2E/DX2 analytically ! ! D23 D(1,6,11,12) 177.5749 calculate D2E/DX2 analytically ! ! D24 D(1,6,11,13) -67.2719 calculate D2E/DX2 analytically ! ! D25 D(7,6,11,9) -67.2735 calculate D2E/DX2 analytically ! ! D26 D(7,6,11,12) 56.2509 calculate D2E/DX2 analytically ! ! D27 D(7,6,11,13) 171.4041 calculate D2E/DX2 analytically ! ! D28 D(8,6,11,9) 177.5753 calculate D2E/DX2 analytically ! ! D29 D(8,6,11,12) -58.9003 calculate D2E/DX2 analytically ! ! D30 D(8,6,11,13) 56.2529 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,6) 89.7231 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) -22.7069 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) -163.6391 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,6) -65.161 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) -177.591 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) 41.4767 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,3) -89.7186 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) 163.6371 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) 22.7128 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,3) 65.1652 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) -41.4791 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) 177.5966 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.139311 1.444853 0.099973 2 1 0 0.191233 1.943951 1.068202 3 6 0 -1.126713 1.028378 -0.353007 4 1 0 -2.008646 1.523651 0.052980 5 1 0 -1.235791 0.783203 -1.408033 6 6 0 1.299052 0.795039 -0.362847 7 1 0 1.350905 0.534430 -1.418539 8 1 0 2.262450 1.112890 0.035604 9 6 0 -0.139311 -1.444853 -0.099973 10 1 0 -0.191233 -1.943951 -1.068202 11 6 0 1.126713 -1.028378 0.353007 12 1 0 2.008646 -1.523651 -0.052980 13 1 0 1.235791 -0.783203 1.408033 14 6 0 -1.299052 -0.795039 0.362847 15 1 0 -1.350905 -0.534430 1.418539 16 1 0 -2.262450 -1.112890 -0.035604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090532 0.000000 3 C 1.407643 2.143616 0.000000 4 H 2.149916 2.459023 1.089921 0.000000 5 H 2.145407 3.084716 1.088618 1.811113 0.000000 6 C 1.407644 2.143633 2.436982 3.412427 2.741894 7 H 2.145392 3.084715 2.741885 3.798751 2.598652 8 H 2.149898 2.459036 3.412416 4.290838 3.798746 9 C 2.909984 3.599706 2.675043 3.511385 2.806693 10 H 3.599706 4.452671 3.197086 4.072383 2.940060 11 C 2.675043 3.197086 3.131553 4.053806 3.458975 12 H 3.511385 4.072383 4.053806 5.043403 4.205249 13 H 2.806693 2.940060 3.458975 4.205249 4.061105 14 C 2.674903 3.196958 1.966467 2.444558 2.372945 15 H 2.806585 2.939948 2.372973 2.555987 3.120724 16 H 3.511251 4.072250 2.444518 2.650209 2.555926 6 7 8 9 10 6 C 0.000000 7 H 1.088618 0.000000 8 H 1.089921 1.811094 0.000000 9 C 2.674903 2.806585 3.511251 0.000000 10 H 3.196958 2.939948 4.072250 1.090532 0.000000 11 C 1.966467 2.372973 2.444518 1.407643 2.143616 12 H 2.444558 2.555987 2.650209 2.149916 2.459023 13 H 2.372945 3.120724 2.555926 2.145407 3.084716 14 C 3.131314 3.458771 4.053588 1.407644 2.143633 15 H 3.458771 4.060941 4.205057 2.145392 3.084715 16 H 4.053588 4.205057 5.043202 2.149898 2.459036 11 12 13 14 15 11 C 0.000000 12 H 1.089921 0.000000 13 H 1.088618 1.811113 0.000000 14 C 2.436982 3.412427 2.741894 0.000000 15 H 2.741885 3.798751 2.598652 1.088618 0.000000 16 H 3.412416 4.290838 3.798746 1.089921 1.811094 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.139311 1.444853 0.099973 2 1 0 0.191233 1.943951 1.068202 3 6 0 -1.126713 1.028378 -0.353007 4 1 0 -2.008646 1.523651 0.052980 5 1 0 -1.235791 0.783203 -1.408033 6 6 0 1.299052 0.795039 -0.362847 7 1 0 1.350905 0.534430 -1.418539 8 1 0 2.262450 1.112890 0.035604 9 6 0 -0.139311 -1.444853 -0.099973 10 1 0 -0.191233 -1.943951 -1.068202 11 6 0 1.126713 -1.028378 0.353007 12 1 0 2.008646 -1.523651 -0.052980 13 1 0 1.235791 -0.783203 1.408033 14 6 0 -1.299052 -0.795039 0.362847 15 1 0 -1.350905 -0.534430 1.418539 16 1 0 -2.262450 -1.112890 -0.035604 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5154810 4.0724714 2.4600974 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6483750619 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.13D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\TS Activation Energies\Chair TS_6-31.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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(RB3LYP) = -234.556932227 A.U. after 1 cycles NFock= 1 Conv=0.39D-09 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=27979634. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 1.27D+02 8.93D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 3.45D+01 1.33D+00. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 9.99D-01 1.95D-01. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 8.19D-03 1.26D-02. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 1.50D-05 8.25D-04. 25 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 1.82D-08 3.29D-05. 5 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 2.00D-11 9.86D-07. 3 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 2.11D-14 2.20D-08. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 168 with 27 vectors. Isotropic polarizability for W= 0.000000 67.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18658 -10.18658 -10.18656 -10.18656 -10.16938 Alpha occ. eigenvalues -- -10.16938 -0.80661 -0.74812 -0.69948 -0.62951 Alpha occ. eigenvalues -- -0.55622 -0.54156 -0.46975 -0.44889 -0.43220 Alpha occ. eigenvalues -- -0.40016 -0.37177 -0.36430 -0.35739 -0.34731 Alpha occ. eigenvalues -- -0.33450 -0.26434 -0.19341 Alpha virt. eigenvalues -- -0.01140 0.06385 0.10951 0.11178 0.13038 Alpha virt. eigenvalues -- 0.14656 0.15200 0.15427 0.18914 0.19157 Alpha virt. eigenvalues -- 0.19786 0.19920 0.22328 0.30410 0.31672 Alpha virt. eigenvalues -- 0.35228 0.35263 0.50258 0.51130 0.51634 Alpha virt. eigenvalues -- 0.52422 0.57508 0.57636 0.60942 0.62527 Alpha virt. eigenvalues -- 0.63423 0.64896 0.66887 0.74367 0.74748 Alpha virt. eigenvalues -- 0.79551 0.80625 0.81008 0.83903 0.85948 Alpha virt. eigenvalues -- 0.86122 0.87832 0.90604 0.93799 0.94163 Alpha virt. eigenvalues -- 0.94243 0.96052 0.97656 1.04779 1.16419 Alpha virt. eigenvalues -- 1.17981 1.22337 1.24553 1.37540 1.39587 Alpha virt. eigenvalues -- 1.40546 1.52890 1.56393 1.58547 1.71447 Alpha virt. eigenvalues -- 1.73379 1.74594 1.80041 1.80995 1.89180 Alpha virt. eigenvalues -- 1.95302 2.01558 2.04008 2.08548 2.08579 Alpha virt. eigenvalues -- 2.09168 2.24223 2.24532 2.26447 2.27475 Alpha virt. eigenvalues -- 2.28752 2.29553 2.31048 2.47250 2.51626 Alpha virt. eigenvalues -- 2.58662 2.59400 2.76204 2.79151 2.81263 Alpha virt. eigenvalues -- 2.84657 4.14449 4.25272 4.26657 4.42214 Alpha virt. eigenvalues -- 4.42292 4.50730 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.832173 0.377864 0.552725 -0.028097 -0.033085 0.552736 2 H 0.377864 0.616883 -0.053261 -0.007259 0.005617 -0.053261 3 C 0.552725 -0.053261 5.092180 0.359552 0.375405 -0.047624 4 H -0.028097 -0.007259 0.359552 0.577388 -0.041722 0.005479 5 H -0.033085 0.005617 0.375405 -0.041722 0.575678 -0.008057 6 C 0.552736 -0.053261 -0.047624 0.005479 -0.008057 5.092186 7 H -0.033086 0.005617 -0.008056 -0.000122 0.004816 0.375405 8 H -0.028098 -0.007258 0.005479 -0.000204 -0.000122 0.359551 9 C -0.055311 -0.000548 -0.040119 0.002176 -0.007680 -0.040133 10 H -0.000548 0.000027 -0.001127 -0.000048 0.001528 -0.001128 11 C -0.040119 -0.001127 -0.021657 0.000565 -0.000152 0.148954 12 H 0.002176 -0.000048 0.000565 -0.000002 -0.000044 -0.009420 13 H -0.007680 0.001528 -0.000152 -0.000044 0.000066 -0.023472 14 C -0.040133 -0.001128 0.148954 -0.009420 -0.023472 -0.021665 15 H -0.007681 0.001529 -0.023471 -0.002092 0.002418 -0.000152 16 H 0.002176 -0.000048 -0.009423 -0.000793 -0.002093 0.000565 7 8 9 10 11 12 1 C -0.033086 -0.028098 -0.055311 -0.000548 -0.040119 0.002176 2 H 0.005617 -0.007258 -0.000548 0.000027 -0.001127 -0.000048 3 C -0.008056 0.005479 -0.040119 -0.001127 -0.021657 0.000565 4 H -0.000122 -0.000204 0.002176 -0.000048 0.000565 -0.000002 5 H 0.004816 -0.000122 -0.007680 0.001528 -0.000152 -0.000044 6 C 0.375405 0.359551 -0.040133 -0.001128 0.148954 -0.009420 7 H 0.575686 -0.041724 -0.007681 0.001529 -0.023471 -0.002092 8 H -0.041724 0.577398 0.002176 -0.000048 -0.009423 -0.000793 9 C -0.007681 0.002176 4.832173 0.377864 0.552725 -0.028097 10 H 0.001529 -0.000048 0.377864 0.616883 -0.053261 -0.007259 11 C -0.023471 -0.009423 0.552725 -0.053261 5.092180 0.359552 12 H -0.002092 -0.000793 -0.028097 -0.007259 0.359552 0.577388 13 H 0.002418 -0.002093 -0.033085 0.005617 0.375405 -0.041722 14 C -0.000152 0.000565 0.552736 -0.053261 -0.047624 0.005479 15 H 0.000066 -0.000044 -0.033086 0.005617 -0.008056 -0.000122 16 H -0.000044 -0.000002 -0.028098 -0.007258 0.005479 -0.000204 13 14 15 16 1 C -0.007680 -0.040133 -0.007681 0.002176 2 H 0.001528 -0.001128 0.001529 -0.000048 3 C -0.000152 0.148954 -0.023471 -0.009423 4 H -0.000044 -0.009420 -0.002092 -0.000793 5 H 0.000066 -0.023472 0.002418 -0.002093 6 C -0.023472 -0.021665 -0.000152 0.000565 7 H 0.002418 -0.000152 0.000066 -0.000044 8 H -0.002093 0.000565 -0.000044 -0.000002 9 C -0.033085 0.552736 -0.033086 -0.028098 10 H 0.005617 -0.053261 0.005617 -0.007258 11 C 0.375405 -0.047624 -0.008056 0.005479 12 H -0.041722 0.005479 -0.000122 -0.000204 13 H 0.575678 -0.008057 0.004816 -0.000122 14 C -0.008057 5.092186 0.375405 0.359551 15 H 0.004816 0.375405 0.575686 -0.041724 16 H -0.000122 0.359551 -0.041724 0.577398 Mulliken charges: 1 1 C -0.046012 2 H 0.114874 3 C -0.329970 4 H 0.144644 5 H 0.150898 6 C -0.329965 7 H 0.150891 8 H 0.144640 9 C -0.046012 10 H 0.114874 11 C -0.329970 12 H 0.144644 13 H 0.150898 14 C -0.329965 15 H 0.150891 16 H 0.144640 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068862 3 C -0.034428 6 C -0.034433 9 C 0.068862 11 C -0.034428 14 C -0.034433 APT charges: 1 1 C -0.200188 2 H 0.009364 3 C 0.126530 4 H -0.001730 5 H -0.029370 6 C 0.126487 7 H -0.029367 8 H -0.001726 9 C -0.200188 10 H 0.009364 11 C 0.126530 12 H -0.001730 13 H -0.029370 14 C 0.126487 15 H -0.029367 16 H -0.001726 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.190824 3 C 0.095430 6 C 0.095395 9 C -0.190824 11 C 0.095430 14 C 0.095395 Electronic spatial extent (au): = 570.9282 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5706 YY= -41.9029 ZZ= -36.8281 XY= -0.6056 XZ= 0.2141 YZ= 2.2810 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5299 YY= -3.8023 ZZ= 1.2724 XY= -0.6056 XZ= 0.2141 YZ= 2.2810 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -319.9055 YYYY= -376.5513 ZZZZ= -95.1318 XXXY= -0.9516 XXXZ= 2.6366 YYYX= -4.3212 YYYZ= 27.7076 ZZZX= 2.0004 ZZZY= 15.7266 XXYY= -110.4710 XXZZ= -71.8941 YYZZ= -75.4165 XXYZ= 7.7076 YYXZ= 1.3304 ZZXY= -0.3374 N-N= 2.306483750619D+02 E-N=-1.003431304154D+03 KE= 2.321954147192D+02 Symmetry AG KE= 1.145623828682D+02 Symmetry AU KE= 1.176330318509D+02 Exact polarizability: 75.857 -0.168 73.991 0.260 3.704 52.144 Approx polarizability: 119.668 1.916 139.125 0.578 7.814 76.485 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -568.8264 0.0004 0.0009 0.0010 2.8148 9.8393 Low frequencies --- 17.6776 196.2484 263.1650 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.9957580 8.4881723 0.4837614 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 AU AU AG Frequencies -- -568.8264 196.2484 263.1637 Red. masses -- 10.4937 2.1499 7.9752 Frc consts -- 2.0005 0.0488 0.3254 IR Inten -- 0.0861 0.8748 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 0.00 0.06 -0.01 0.00 0.01 0.14 -0.01 2 1 0.03 0.00 0.00 0.21 -0.02 0.00 0.01 0.15 -0.02 3 6 -0.08 -0.44 0.13 -0.02 0.06 0.14 0.04 0.37 -0.12 4 1 0.01 -0.14 0.01 0.06 0.04 0.33 0.00 0.23 -0.06 5 1 -0.02 0.11 -0.02 -0.18 0.20 0.13 0.06 0.13 -0.06 6 6 0.01 0.44 -0.13 -0.03 -0.05 -0.14 0.03 0.36 -0.12 7 1 -0.04 -0.10 0.02 -0.21 -0.17 -0.12 -0.03 0.14 -0.06 8 1 0.04 0.14 -0.01 0.05 -0.05 -0.33 0.04 0.23 -0.06 9 6 0.07 -0.01 0.00 0.06 -0.01 0.00 -0.01 -0.14 0.01 10 1 0.03 0.00 0.00 0.21 -0.02 0.00 -0.01 -0.15 0.02 11 6 -0.08 -0.44 0.13 -0.02 0.06 0.14 -0.04 -0.37 0.12 12 1 0.01 -0.14 0.01 0.06 0.04 0.33 0.00 -0.23 0.06 13 1 -0.02 0.11 -0.02 -0.18 0.20 0.13 -0.06 -0.13 0.06 14 6 0.01 0.44 -0.13 -0.03 -0.05 -0.14 -0.03 -0.36 0.12 15 1 -0.04 -0.10 0.02 -0.21 -0.17 -0.12 0.03 -0.14 0.06 16 1 0.04 0.14 -0.01 0.05 -0.05 -0.33 -0.04 -0.23 0.06 4 5 6 AU AG AG Frequencies -- 372.5188 387.5569 439.3282 Red. masses -- 1.9656 4.3099 1.7846 Frc consts -- 0.1607 0.3814 0.2029 IR Inten -- 3.4676 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.15 0.12 -0.01 0.00 0.00 0.00 0.11 2 1 -0.03 -0.31 0.29 0.11 -0.01 0.00 -0.01 -0.13 0.18 3 6 0.06 0.03 -0.07 0.15 -0.20 0.06 0.08 -0.03 -0.06 4 1 -0.03 -0.04 -0.18 0.13 -0.16 -0.04 -0.04 -0.09 -0.26 5 1 0.28 0.12 -0.11 0.21 -0.27 0.07 0.34 -0.08 -0.08 6 6 -0.05 0.04 -0.06 0.19 0.17 -0.06 -0.09 -0.01 -0.06 7 1 -0.25 0.17 -0.11 0.26 0.23 -0.08 -0.35 -0.01 -0.07 8 1 0.02 -0.05 -0.18 0.16 0.13 0.04 0.02 -0.10 -0.26 9 6 0.00 -0.05 0.15 -0.12 0.01 0.00 0.00 0.00 -0.11 10 1 -0.03 -0.31 0.29 -0.11 0.01 0.00 0.01 0.13 -0.18 11 6 0.06 0.03 -0.07 -0.15 0.20 -0.06 -0.08 0.03 0.06 12 1 -0.03 -0.04 -0.18 -0.13 0.16 0.04 0.04 0.09 0.26 13 1 0.28 0.12 -0.11 -0.21 0.27 -0.07 -0.34 0.08 0.08 14 6 -0.05 0.04 -0.06 -0.19 -0.17 0.06 0.09 0.01 0.06 15 1 -0.25 0.17 -0.11 -0.26 -0.23 0.08 0.35 0.01 0.07 16 1 0.02 -0.05 -0.18 -0.16 -0.13 -0.04 -0.02 0.10 0.26 7 8 9 AU AG AG Frequencies -- 488.9551 516.3755 781.2442 Red. masses -- 1.5417 2.7679 1.3914 Frc consts -- 0.2172 0.4348 0.5004 IR Inten -- 1.4123 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.10 -0.02 0.02 0.24 -0.01 -0.01 -0.10 0.07 2 1 -0.04 -0.38 0.13 0.05 0.56 -0.18 0.04 0.44 -0.22 3 6 -0.06 0.05 -0.01 0.06 -0.03 0.08 -0.03 0.01 0.02 4 1 0.03 0.02 0.23 -0.01 -0.06 -0.03 0.01 0.25 -0.18 5 1 -0.23 0.22 -0.03 0.13 -0.07 0.08 0.06 -0.13 0.04 6 6 0.07 0.04 -0.01 -0.06 -0.02 0.08 0.03 0.00 0.02 7 1 0.27 0.17 -0.04 -0.14 -0.04 0.09 -0.09 -0.11 0.05 8 1 -0.03 0.03 0.23 0.00 -0.06 -0.03 0.04 0.25 -0.19 9 6 -0.01 -0.10 -0.02 -0.02 -0.24 0.01 0.01 0.10 -0.07 10 1 -0.04 -0.38 0.13 -0.05 -0.56 0.18 -0.04 -0.44 0.22 11 6 -0.06 0.05 -0.01 -0.06 0.03 -0.08 0.03 -0.01 -0.02 12 1 0.03 0.02 0.23 0.01 0.06 0.03 -0.01 -0.25 0.18 13 1 -0.23 0.22 -0.03 -0.13 0.07 -0.08 -0.06 0.13 -0.04 14 6 0.07 0.04 -0.01 0.06 0.02 -0.08 -0.03 0.00 -0.02 15 1 0.27 0.17 -0.04 0.14 0.04 -0.09 0.09 0.11 -0.05 16 1 -0.03 0.03 0.23 0.00 0.06 0.03 -0.04 -0.25 0.19 10 11 12 AU AG AU Frequencies -- 791.2107 829.0417 883.8683 Red. masses -- 1.7368 1.1712 1.1206 Frc consts -- 0.6406 0.4743 0.5158 IR Inten -- 168.9061 0.0000 30.1758 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.16 -0.05 0.02 0.00 0.00 -0.04 0.00 0.00 2 1 -0.03 -0.37 0.24 -0.07 0.01 0.00 -0.16 0.02 0.00 3 6 0.03 -0.05 0.00 0.03 -0.03 -0.04 0.04 -0.01 -0.02 4 1 -0.06 -0.31 0.15 0.10 -0.17 0.29 -0.03 -0.37 0.27 5 1 -0.02 0.11 -0.03 -0.18 0.28 -0.10 -0.13 -0.09 0.02 6 6 -0.03 -0.04 0.00 0.03 0.03 0.04 0.04 0.00 0.02 7 1 0.05 0.11 -0.03 -0.23 -0.24 0.10 -0.11 0.11 -0.02 8 1 0.00 -0.31 0.15 0.13 0.14 -0.29 0.04 0.37 -0.27 9 6 0.01 0.16 -0.05 -0.02 0.00 0.00 -0.04 0.00 0.00 10 1 -0.03 -0.37 0.24 0.07 -0.01 0.00 -0.16 0.02 0.00 11 6 0.03 -0.05 0.00 -0.03 0.03 0.04 0.04 -0.01 -0.02 12 1 -0.06 -0.31 0.15 -0.10 0.17 -0.29 -0.03 -0.37 0.27 13 1 -0.02 0.11 -0.03 0.18 -0.28 0.10 -0.13 -0.09 0.02 14 6 -0.03 -0.04 0.00 -0.03 -0.03 -0.04 0.04 0.00 0.02 15 1 0.05 0.11 -0.03 0.23 0.24 -0.10 -0.11 0.11 -0.02 16 1 0.00 -0.31 0.15 -0.13 -0.14 0.29 0.04 0.37 -0.27 13 14 15 AU AG AU Frequencies -- 940.9149 988.8584 989.7775 Red. masses -- 1.2559 1.6939 1.1748 Frc consts -- 0.6551 0.9759 0.6781 IR Inten -- 1.0818 0.0000 18.9705 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 0.01 0.09 -0.02 0.00 -0.02 0.05 2 1 0.19 -0.02 0.00 -0.03 -0.30 0.20 0.04 0.41 -0.18 3 6 0.00 0.02 0.07 -0.10 -0.01 0.03 0.04 -0.02 -0.03 4 1 -0.21 -0.19 -0.13 -0.12 0.23 -0.30 0.05 -0.18 0.20 5 1 0.27 -0.22 0.10 0.10 0.05 -0.01 -0.05 0.25 -0.08 6 6 0.00 -0.02 -0.07 0.10 -0.03 0.03 -0.04 -0.01 -0.03 7 1 0.30 0.16 -0.11 -0.09 0.07 -0.01 0.09 0.23 -0.08 8 1 -0.16 0.23 0.14 0.17 0.20 -0.30 -0.08 -0.17 0.20 9 6 -0.03 0.00 0.00 -0.01 -0.09 0.02 0.00 -0.02 0.05 10 1 0.19 -0.02 0.00 0.03 0.30 -0.20 0.04 0.41 -0.18 11 6 0.00 0.02 0.07 0.10 0.01 -0.03 0.04 -0.02 -0.03 12 1 -0.21 -0.19 -0.13 0.12 -0.23 0.30 0.05 -0.18 0.20 13 1 0.27 -0.22 0.10 -0.10 -0.05 0.01 -0.05 0.25 -0.08 14 6 0.00 -0.02 -0.07 -0.10 0.03 -0.03 -0.04 -0.01 -0.03 15 1 0.30 0.16 -0.11 0.09 -0.07 0.01 0.09 0.23 -0.08 16 1 -0.16 0.23 0.14 -0.17 -0.20 0.30 -0.08 -0.17 0.20 16 17 18 AG AU AG Frequencies -- 1001.2836 1036.6362 1053.6521 Red. masses -- 1.0381 1.6602 1.2762 Frc consts -- 0.6132 1.0511 0.8348 IR Inten -- 0.0000 0.2614 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 -0.05 0.00 0.00 0.03 2 1 -0.27 0.03 0.00 -0.02 -0.15 0.02 0.01 0.10 -0.02 3 6 0.01 -0.01 -0.02 0.11 -0.03 0.02 -0.07 0.03 -0.01 4 1 0.18 0.25 0.05 0.34 0.31 0.09 -0.28 -0.35 -0.01 5 1 -0.26 -0.21 0.05 -0.03 0.08 0.01 -0.01 -0.19 0.04 6 6 0.01 0.01 0.02 -0.11 -0.01 0.02 0.07 0.01 -0.01 7 1 -0.21 0.25 -0.05 0.04 0.07 0.01 -0.03 -0.18 0.04 8 1 0.13 -0.28 -0.05 -0.27 0.37 0.09 0.21 -0.40 -0.01 9 6 0.00 0.00 0.00 0.00 -0.01 -0.05 0.00 0.00 -0.03 10 1 0.27 -0.03 0.00 -0.02 -0.15 0.02 -0.01 -0.10 0.02 11 6 -0.01 0.01 0.02 0.11 -0.03 0.02 0.07 -0.03 0.01 12 1 -0.18 -0.25 -0.05 0.34 0.31 0.09 0.28 0.35 0.01 13 1 0.26 0.21 -0.05 -0.03 0.08 0.01 0.01 0.19 -0.04 14 6 -0.01 -0.01 -0.02 -0.11 -0.01 0.02 -0.07 -0.01 0.01 15 1 0.21 -0.25 0.05 0.04 0.07 0.01 0.03 0.18 -0.04 16 1 -0.13 0.28 0.05 -0.27 0.37 0.09 -0.21 0.40 0.01 19 20 21 AU AG AG Frequencies -- 1055.8694 1127.3987 1128.0031 Red. masses -- 1.0475 1.2296 1.2074 Frc consts -- 0.6880 0.9208 0.9052 IR Inten -- 1.5521 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.03 0.00 -0.01 0.00 -0.01 -0.04 2 1 -0.16 0.01 0.00 0.03 -0.04 0.01 -0.03 -0.25 0.09 3 6 0.01 -0.01 0.03 -0.02 -0.05 0.03 0.04 0.04 0.04 4 1 0.11 0.19 0.00 0.12 0.33 -0.12 0.03 0.02 0.02 5 1 -0.16 -0.38 0.14 0.09 0.25 -0.05 -0.03 -0.46 0.17 6 6 0.01 0.01 -0.03 -0.02 0.07 -0.02 -0.03 0.02 0.05 7 1 -0.09 0.40 -0.14 0.02 -0.38 0.10 -0.06 -0.36 0.15 8 1 0.07 -0.21 0.00 0.05 -0.32 0.12 -0.04 0.13 -0.02 9 6 -0.01 0.00 0.00 0.03 0.00 0.01 0.00 0.01 0.04 10 1 -0.16 0.01 0.00 -0.03 0.04 -0.01 0.03 0.25 -0.09 11 6 0.01 -0.01 0.03 0.02 0.05 -0.03 -0.04 -0.04 -0.04 12 1 0.11 0.19 0.00 -0.12 -0.33 0.12 -0.03 -0.02 -0.02 13 1 -0.16 -0.38 0.14 -0.09 -0.25 0.05 0.03 0.46 -0.17 14 6 0.01 0.01 -0.03 0.02 -0.07 0.02 0.03 -0.02 -0.05 15 1 -0.09 0.40 -0.14 -0.02 0.38 -0.10 0.06 0.36 -0.15 16 1 0.07 -0.21 0.00 -0.05 0.32 -0.12 0.04 -0.13 0.02 22 23 24 AU AU AG Frequencies -- 1159.9481 1259.2684 1271.6081 Red. masses -- 1.3775 1.4146 1.8677 Frc consts -- 1.0920 1.3217 1.7793 IR Inten -- 0.5181 1.5009 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.09 -0.01 0.00 0.01 0.09 0.13 2 1 0.00 0.04 -0.02 0.54 -0.05 0.00 0.00 0.05 0.16 3 6 -0.06 -0.05 0.03 -0.05 0.00 -0.05 -0.02 -0.03 -0.07 4 1 -0.04 0.17 -0.17 -0.08 -0.09 -0.02 0.10 0.12 0.02 5 1 0.15 0.38 -0.10 -0.23 -0.16 0.00 -0.41 -0.16 0.00 6 6 0.05 -0.06 0.03 -0.04 0.01 0.05 0.01 -0.04 -0.07 7 1 -0.08 0.41 -0.10 -0.20 0.20 0.00 0.37 -0.24 0.00 8 1 0.07 0.16 -0.17 -0.07 0.10 0.02 -0.07 0.14 0.02 9 6 0.00 0.02 -0.02 0.09 -0.01 0.00 -0.01 -0.09 -0.13 10 1 0.00 0.04 -0.02 0.54 -0.05 0.00 0.00 -0.05 -0.16 11 6 -0.06 -0.05 0.03 -0.05 0.00 -0.05 0.02 0.03 0.07 12 1 -0.04 0.17 -0.17 -0.08 -0.09 -0.02 -0.10 -0.12 -0.02 13 1 0.15 0.38 -0.10 -0.23 -0.16 0.00 0.41 0.16 0.00 14 6 0.05 -0.06 0.03 -0.04 0.01 0.05 -0.01 0.04 0.07 15 1 -0.08 0.41 -0.10 -0.20 0.20 0.00 -0.37 0.24 0.00 16 1 0.07 0.16 -0.17 -0.07 0.10 0.02 0.07 -0.14 -0.02 25 26 27 AG AU AU Frequencies -- 1296.5315 1301.4609 1439.2543 Red. masses -- 1.2906 2.0204 1.4153 Frc consts -- 1.2782 2.0163 1.7273 IR Inten -- 0.0000 1.6821 0.5748 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 0.00 0.01 0.09 0.14 0.13 -0.01 0.00 2 1 -0.61 0.06 0.00 0.01 0.06 0.16 -0.46 0.04 0.00 3 6 0.04 0.03 0.05 -0.04 -0.06 -0.07 -0.01 0.02 0.02 4 1 0.01 -0.05 0.06 0.09 0.21 -0.07 -0.21 -0.11 -0.22 5 1 0.21 0.07 0.02 -0.39 -0.06 -0.04 -0.16 0.05 0.02 6 6 0.04 -0.04 -0.05 0.03 -0.06 -0.07 -0.02 -0.02 -0.02 7 1 0.19 -0.11 -0.03 0.37 -0.13 -0.04 -0.17 -0.01 -0.02 8 1 0.02 0.04 -0.06 -0.04 0.22 -0.07 -0.18 0.15 0.23 9 6 0.06 -0.01 0.00 0.01 0.09 0.14 0.13 -0.01 0.00 10 1 0.61 -0.06 0.00 0.01 0.06 0.16 -0.46 0.04 0.00 11 6 -0.04 -0.03 -0.05 -0.04 -0.06 -0.07 -0.01 0.02 0.02 12 1 -0.01 0.05 -0.06 0.09 0.21 -0.07 -0.21 -0.11 -0.22 13 1 -0.21 -0.07 -0.02 -0.39 -0.06 -0.04 -0.16 0.05 0.02 14 6 -0.04 0.04 0.05 0.03 -0.06 -0.07 -0.02 -0.02 -0.02 15 1 -0.19 0.11 0.03 0.37 -0.13 -0.04 -0.17 -0.01 -0.02 16 1 -0.02 -0.04 0.06 -0.04 0.22 -0.07 -0.18 0.15 0.23 28 29 30 AG AU AG Frequencies -- 1472.8366 1549.8549 1550.7389 Red. masses -- 1.2323 1.2587 1.2356 Frc consts -- 1.5750 1.7814 1.7506 IR Inten -- 0.0000 7.3637 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.01 0.00 0.00 0.03 0.02 0.00 -0.03 -0.02 2 1 0.26 -0.02 0.00 0.00 0.01 0.04 0.00 -0.02 -0.03 3 6 0.00 0.01 -0.02 -0.06 -0.01 -0.03 0.06 0.01 0.03 4 1 0.20 0.07 0.29 0.16 0.09 0.31 -0.16 -0.07 -0.32 5 1 0.25 -0.13 0.00 0.31 -0.12 -0.04 -0.31 0.12 0.04 6 6 0.00 -0.01 0.02 0.06 -0.02 -0.03 -0.06 0.02 0.03 7 1 0.27 0.08 0.00 -0.33 -0.06 -0.04 0.33 0.06 0.04 8 1 0.18 -0.11 -0.30 -0.14 0.12 0.32 0.14 -0.10 -0.32 9 6 0.09 -0.01 0.00 0.00 0.03 0.02 0.00 0.03 0.02 10 1 -0.26 0.02 0.00 0.00 0.01 0.04 0.00 0.02 0.03 11 6 0.00 -0.01 0.02 -0.06 -0.01 -0.03 -0.06 -0.01 -0.03 12 1 -0.20 -0.07 -0.29 0.16 0.09 0.31 0.16 0.07 0.32 13 1 -0.25 0.13 0.00 0.31 -0.12 -0.04 0.31 -0.12 -0.04 14 6 0.00 0.01 -0.02 0.06 -0.02 -0.03 0.06 -0.02 -0.03 15 1 -0.27 -0.08 0.00 -0.33 -0.06 -0.04 -0.33 -0.06 -0.04 16 1 -0.18 0.11 0.30 -0.14 0.12 0.32 -0.14 0.10 0.32 31 32 33 AU AG AG Frequencies -- 1556.4908 1609.2076 3127.0694 Red. masses -- 1.6026 2.8997 1.0584 Frc consts -- 2.2875 4.4241 6.0979 IR Inten -- 0.0029 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.01 0.00 -0.22 0.02 0.00 0.00 0.00 0.00 2 1 -0.21 0.02 0.00 0.32 -0.03 0.00 0.00 0.00 0.00 3 6 -0.08 0.01 -0.03 0.13 0.02 0.03 -0.03 0.01 -0.02 4 1 0.07 0.02 0.29 -0.02 -0.06 -0.21 0.29 -0.16 -0.14 5 1 0.33 -0.15 -0.03 -0.31 0.08 0.06 0.03 0.09 0.33 6 6 -0.08 0.00 0.03 0.12 -0.05 -0.03 -0.03 0.00 0.02 7 1 0.34 0.08 0.03 -0.32 -0.02 -0.06 0.01 -0.09 -0.33 8 1 0.06 -0.03 -0.28 0.00 0.06 0.21 0.31 0.10 0.14 9 6 0.11 -0.01 0.00 0.22 -0.02 0.00 0.00 0.00 0.00 10 1 -0.21 0.02 0.00 -0.32 0.03 0.00 0.00 0.00 0.00 11 6 -0.08 0.01 -0.03 -0.13 -0.02 -0.03 0.03 -0.01 0.02 12 1 0.07 0.02 0.29 0.02 0.06 0.21 -0.29 0.16 0.14 13 1 0.33 -0.15 -0.03 0.31 -0.08 -0.06 -0.03 -0.09 -0.33 14 6 -0.08 0.00 0.03 -0.12 0.05 0.03 0.03 0.00 -0.02 15 1 0.34 0.08 0.03 0.32 0.02 0.06 -0.01 0.09 0.33 16 1 0.06 -0.03 -0.28 0.00 -0.06 -0.21 -0.31 -0.10 -0.14 34 35 36 AU AU AG Frequencies -- 3128.0721 3131.2767 3131.8123 Red. masses -- 1.0586 1.0574 1.0603 Frc consts -- 6.1032 6.1082 6.1273 IR Inten -- 25.3223 52.9128 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.02 2 1 0.01 0.10 0.19 0.00 0.00 0.00 -0.01 -0.14 -0.27 3 6 -0.03 0.01 -0.01 0.03 -0.01 0.02 0.03 -0.01 0.01 4 1 0.30 -0.16 -0.15 -0.28 0.16 0.14 -0.28 0.16 0.14 5 1 0.02 0.08 0.29 -0.03 -0.09 -0.34 -0.02 -0.07 -0.28 6 6 0.03 0.00 -0.01 0.03 0.00 -0.02 -0.03 0.00 0.01 7 1 -0.01 0.08 0.29 -0.01 0.09 0.34 0.01 -0.08 -0.27 8 1 -0.32 -0.10 -0.14 -0.30 -0.10 -0.14 0.31 0.10 0.13 9 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 10 1 0.01 0.10 0.19 0.00 0.00 0.00 0.01 0.14 0.27 11 6 -0.03 0.01 -0.01 0.03 -0.01 0.02 -0.03 0.01 -0.01 12 1 0.30 -0.16 -0.15 -0.28 0.16 0.14 0.28 -0.16 -0.14 13 1 0.02 0.08 0.29 -0.03 -0.09 -0.34 0.02 0.07 0.28 14 6 0.03 0.00 -0.01 0.03 0.00 -0.02 0.03 0.00 -0.01 15 1 -0.01 0.08 0.29 -0.01 0.09 0.34 -0.01 0.08 0.27 16 1 -0.32 -0.10 -0.14 -0.30 -0.10 -0.14 -0.31 -0.10 -0.13 37 38 39 AU AG AU Frequencies -- 3142.8059 3144.0571 3195.3608 Red. masses -- 1.0885 1.0860 1.1148 Frc consts -- 6.3343 6.3247 6.7063 IR Inten -- 21.7639 0.0000 11.2018 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.05 0.00 -0.03 -0.05 0.00 0.00 0.00 2 1 0.03 0.30 0.57 0.03 0.29 0.54 0.00 0.00 0.00 3 6 0.01 0.00 0.01 0.01 0.00 0.02 0.02 -0.02 -0.04 4 1 -0.03 0.02 0.02 -0.07 0.04 0.03 -0.29 0.16 0.13 5 1 -0.02 -0.05 -0.18 -0.02 -0.06 -0.22 0.04 0.08 0.34 6 6 -0.01 0.00 0.01 -0.01 0.00 0.02 0.03 0.02 0.04 7 1 0.01 -0.05 -0.18 0.01 -0.06 -0.22 0.02 -0.09 -0.34 8 1 0.03 0.01 0.02 0.08 0.02 0.03 -0.32 -0.10 -0.13 9 6 0.00 -0.03 -0.05 0.00 0.03 0.05 0.00 0.00 0.00 10 1 0.03 0.30 0.57 -0.03 -0.29 -0.54 0.00 0.00 0.00 11 6 0.01 0.00 0.01 -0.01 0.00 -0.02 0.02 -0.02 -0.04 12 1 -0.03 0.02 0.02 0.07 -0.04 -0.03 -0.29 0.16 0.13 13 1 -0.02 -0.05 -0.18 0.02 0.06 0.22 0.04 0.08 0.34 14 6 -0.01 0.00 0.01 0.01 0.00 -0.02 0.03 0.02 0.04 15 1 0.01 -0.05 -0.18 -0.01 0.06 0.22 0.02 -0.09 -0.34 16 1 0.03 0.01 0.02 -0.08 -0.02 -0.03 -0.32 -0.10 -0.13 40 41 42 AG AG AU Frequencies -- 3198.6961 3199.5113 3201.7387 Red. masses -- 1.1143 1.1139 1.1120 Frc consts -- 6.7175 6.7182 6.7161 IR Inten -- 0.0000 0.0000 62.1481 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 2 1 0.01 0.07 0.14 0.00 0.00 0.00 -0.01 -0.08 -0.15 3 6 0.02 -0.02 -0.04 -0.02 0.02 0.04 -0.02 0.02 0.04 4 1 -0.28 0.15 0.13 0.28 -0.16 -0.13 0.27 -0.15 -0.12 5 1 0.04 0.08 0.33 -0.04 -0.08 -0.35 -0.04 -0.08 -0.34 6 6 -0.03 -0.02 -0.04 -0.02 -0.02 -0.04 0.02 0.01 0.04 7 1 -0.02 0.09 0.33 -0.02 0.09 0.35 0.02 -0.09 -0.34 8 1 0.31 0.10 0.13 0.30 0.10 0.12 -0.29 -0.09 -0.12 9 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 10 1 -0.01 -0.07 -0.14 0.00 0.00 0.00 -0.01 -0.08 -0.15 11 6 -0.02 0.02 0.04 0.02 -0.02 -0.04 -0.02 0.02 0.04 12 1 0.28 -0.15 -0.13 -0.28 0.16 0.13 0.27 -0.15 -0.12 13 1 -0.04 -0.08 -0.33 0.04 0.08 0.35 -0.04 -0.08 -0.34 14 6 0.03 0.02 0.04 0.02 0.02 0.04 0.02 0.01 0.04 15 1 0.02 -0.09 -0.33 0.02 -0.09 -0.35 0.02 -0.09 -0.34 16 1 -0.31 -0.10 -0.13 -0.30 -0.10 -0.12 -0.29 -0.09 -0.12 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 399.67862 443.15627 733.60559 X 0.09395 0.99545 0.01593 Y 0.98773 -0.09520 0.12382 Z -0.12477 -0.00410 0.99218 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21671 0.19545 0.11807 Rotational constants (GHZ): 4.51548 4.07247 2.46010 1 imaginary frequencies ignored. Zero-point vibrational energy 372873.0 (Joules/Mol) 89.11880 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 282.36 378.63 535.97 557.61 632.09 (Kelvin) 703.50 742.95 1124.03 1138.37 1192.80 1271.69 1353.76 1422.74 1424.07 1440.62 1491.49 1515.97 1519.16 1622.07 1622.94 1668.90 1811.80 1829.56 1865.42 1872.51 2070.76 2119.08 2229.89 2231.16 2239.44 2315.29 4499.15 4500.59 4505.20 4505.97 4521.79 4523.59 4597.41 4602.20 4603.38 4606.58 Zero-point correction= 0.142020 (Hartree/Particle) Thermal correction to Energy= 0.147947 Thermal correction to Enthalpy= 0.148891 Thermal correction to Gibbs Free Energy= 0.113129 Sum of electronic and zero-point Energies= -234.414912 Sum of electronic and thermal Energies= -234.408985 Sum of electronic and thermal Enthalpies= -234.408041 Sum of electronic and thermal Free Energies= -234.443803 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.838 23.290 75.268 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.366 Vibrational 91.061 17.328 9.772 Vibration 1 0.636 1.845 2.168 Vibration 2 0.670 1.740 1.641 Vibration 3 0.744 1.529 1.069 Vibration 4 0.756 1.497 1.010 Vibration 5 0.799 1.384 0.829 Vibration 6 0.845 1.275 0.686 Vibration 7 0.871 1.214 0.618 Q Log10(Q) Ln(Q) Total Bot 0.921052D-52 -52.035716 -119.816663 Total V=0 0.194419D+14 13.288738 30.598450 Vib (Bot) 0.244217D-64 -64.612225 -148.775146 Vib (Bot) 1 0.101748D+01 0.007526 0.017329 Vib (Bot) 2 0.736910D+00 -0.132585 -0.305289 Vib (Bot) 3 0.487883D+00 -0.311685 -0.717681 Vib (Bot) 4 0.464046D+00 -0.333439 -0.767771 Vib (Bot) 5 0.393700D+00 -0.404834 -0.932166 Vib (Bot) 6 0.339412D+00 -0.469273 -1.080541 Vib (Bot) 7 0.313628D+00 -0.503586 -1.159549 Vib (V=0) 0.515501D+01 0.712229 1.639968 Vib (V=0) 1 0.163370D+01 0.213171 0.490845 Vib (V=0) 2 0.139053D+01 0.143179 0.329682 Vib (V=0) 3 0.119859D+01 0.078671 0.181147 Vib (V=0) 4 0.118216D+01 0.072675 0.167341 Vib (V=0) 5 0.113640D+01 0.055530 0.127862 Vib (V=0) 6 0.110432D+01 0.043094 0.099228 Vib (V=0) 7 0.109022D+01 0.037515 0.086382 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.129036D+06 5.110712 11.767848 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001998 0.000043474 0.000000762 2 1 0.000003483 0.000031031 -0.000020667 3 6 -0.000003554 -0.000013903 -0.000001318 4 1 0.000017233 -0.000014288 0.000013682 5 1 -0.000013691 0.000012566 0.000009087 6 6 0.000006307 -0.000017255 -0.000001972 7 1 0.000016933 0.000008254 0.000009648 8 1 -0.000018842 -0.000011507 0.000015514 9 6 -0.000001998 -0.000043474 -0.000000762 10 1 -0.000003483 -0.000031031 0.000020667 11 6 0.000003554 0.000013903 0.000001318 12 1 -0.000017233 0.000014288 -0.000013682 13 1 0.000013691 -0.000012566 -0.000009087 14 6 -0.000006307 0.000017255 0.000001972 15 1 -0.000016933 -0.000008254 -0.000009648 16 1 0.000018842 0.000011507 -0.000015514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043474 RMS 0.000015992 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019443 RMS 0.000011353 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04054 0.00464 0.00741 0.00935 0.01137 Eigenvalues --- 0.01542 0.02391 0.02545 0.03879 0.04041 Eigenvalues --- 0.04292 0.04575 0.05226 0.05368 0.05476 Eigenvalues --- 0.05721 0.05795 0.05828 0.06039 0.07165 Eigenvalues --- 0.07330 0.07565 0.08816 0.10546 0.11471 Eigenvalues --- 0.13860 0.15122 0.15289 0.34208 0.34788 Eigenvalues --- 0.34930 0.35035 0.35118 0.35209 0.35255 Eigenvalues --- 0.35509 0.35563 0.35665 0.35861 0.41647 Eigenvalues --- 0.44994 0.47006 Eigenvalue 1 is -4.05D-02 should be greater than 0.000000 Eigenvector: R6 R9 R12 R3 R11 1 -0.56568 0.56568 0.11373 -0.11373 -0.11373 R2 D42 D11 D35 D4 1 0.11373 0.10824 0.10824 0.10821 0.10821 Angle between quadratic step and forces= 52.01 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00058579 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 4.58D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06081 0.00000 0.00000 -0.00001 -0.00001 2.06079 R2 2.66006 0.00001 0.00000 0.00010 0.00010 2.66016 R3 2.66006 0.00001 0.00000 0.00011 0.00011 2.66017 R4 2.05965 -0.00001 0.00000 -0.00002 -0.00002 2.05963 R5 2.05719 -0.00001 0.00000 -0.00003 -0.00003 2.05716 R6 3.71608 0.00001 0.00000 -0.00083 -0.00083 3.71525 R7 2.05719 -0.00001 0.00000 -0.00003 -0.00003 2.05717 R8 2.05965 -0.00001 0.00000 -0.00002 -0.00002 2.05963 R9 3.71608 0.00001 0.00000 -0.00083 -0.00083 3.71525 R10 2.06081 0.00000 0.00000 -0.00001 -0.00001 2.06079 R11 2.66006 0.00001 0.00000 0.00010 0.00010 2.66016 R12 2.66006 0.00001 0.00000 0.00011 0.00011 2.66017 R13 2.05965 -0.00001 0.00000 -0.00002 -0.00002 2.05963 R14 2.05719 -0.00001 0.00000 -0.00003 -0.00003 2.05716 R15 2.05719 -0.00001 0.00000 -0.00003 -0.00003 2.05717 R16 2.05965 -0.00001 0.00000 -0.00002 -0.00002 2.05963 A1 2.05323 0.00001 0.00000 -0.00004 -0.00004 2.05320 A2 2.05326 0.00001 0.00000 -0.00004 -0.00004 2.05322 A3 2.09279 -0.00002 0.00000 0.00013 0.00013 2.09292 A4 2.06400 -0.00001 0.00000 -0.00034 -0.00034 2.06366 A5 2.05853 0.00001 0.00000 0.00019 0.00019 2.05871 A6 1.80907 0.00001 0.00000 0.00041 0.00041 1.80948 A7 1.96304 0.00000 0.00000 -0.00010 -0.00010 1.96294 A8 1.78733 0.00000 0.00000 -0.00005 -0.00005 1.78727 A9 1.70639 -0.00001 0.00000 0.00003 0.00003 1.70642 A10 2.05850 0.00001 0.00000 0.00019 0.00019 2.05869 A11 2.06397 -0.00001 0.00000 -0.00035 -0.00035 2.06362 A12 1.80920 0.00001 0.00000 0.00040 0.00040 1.80961 A13 1.96301 0.00000 0.00000 -0.00009 -0.00009 1.96291 A14 1.70643 -0.00001 0.00000 0.00002 0.00002 1.70645 A15 1.78728 0.00000 0.00000 -0.00004 -0.00004 1.78724 A16 2.05323 0.00001 0.00000 -0.00004 -0.00004 2.05320 A17 2.05326 0.00001 0.00000 -0.00004 -0.00004 2.05322 A18 2.09279 -0.00002 0.00000 0.00013 0.00013 2.09292 A19 1.80907 0.00001 0.00000 0.00041 0.00041 1.80948 A20 1.78733 0.00000 0.00000 -0.00005 -0.00005 1.78727 A21 1.70639 -0.00001 0.00000 0.00003 0.00003 1.70642 A22 2.06400 -0.00001 0.00000 -0.00034 -0.00034 2.06366 A23 2.05853 0.00001 0.00000 0.00019 0.00019 2.05871 A24 1.96304 0.00000 0.00000 -0.00010 -0.00010 1.96294 A25 1.80920 0.00001 0.00000 0.00040 0.00040 1.80961 A26 1.70643 -0.00001 0.00000 0.00002 0.00002 1.70645 A27 1.78728 0.00000 0.00000 -0.00004 -0.00004 1.78724 A28 2.05850 0.00001 0.00000 0.00019 0.00019 2.05869 A29 2.06397 -0.00001 0.00000 -0.00035 -0.00035 2.06362 A30 1.96301 0.00000 0.00000 -0.00009 -0.00009 1.96291 D1 0.39631 -0.00001 0.00000 -0.00096 -0.00096 0.39535 D2 2.85604 -0.00001 0.00000 -0.00138 -0.00138 2.85466 D3 -1.56596 -0.00001 0.00000 -0.00101 -0.00101 -1.56698 D4 3.09955 -0.00002 0.00000 -0.00084 -0.00084 3.09871 D5 -0.72390 -0.00002 0.00000 -0.00126 -0.00126 -0.72517 D6 1.13727 -0.00002 0.00000 -0.00089 -0.00089 1.13638 D7 -2.85601 0.00001 0.00000 0.00138 0.00138 -2.85463 D8 -0.39641 0.00001 0.00000 0.00096 0.00096 -0.39545 D9 1.56588 0.00001 0.00000 0.00102 0.00102 1.56690 D10 0.72395 0.00002 0.00000 0.00126 0.00126 0.72521 D11 -3.09965 0.00002 0.00000 0.00084 0.00084 -3.09881 D12 -1.13735 0.00002 0.00000 0.00090 0.00090 -1.13645 D13 -0.94336 -0.00001 0.00000 0.00054 0.00054 -0.94282 D14 1.17414 0.00000 0.00000 0.00087 0.00087 1.17502 D15 -3.09927 0.00000 0.00000 0.00077 0.00077 -3.09850 D16 -3.09927 0.00000 0.00000 0.00077 0.00077 -3.09850 D17 -0.98176 0.00001 0.00000 0.00110 0.00110 -0.98066 D18 1.02800 0.00001 0.00000 0.00100 0.00100 1.02900 D19 1.17412 0.00000 0.00000 0.00088 0.00088 1.17499 D20 -2.99157 0.00001 0.00000 0.00121 0.00121 -2.99035 D21 -0.98180 0.00001 0.00000 0.00111 0.00111 -0.98069 D22 0.94336 0.00001 0.00000 -0.00054 -0.00054 0.94282 D23 3.09927 0.00000 0.00000 -0.00077 -0.00077 3.09850 D24 -1.17412 0.00000 0.00000 -0.00088 -0.00088 -1.17499 D25 -1.17414 0.00000 0.00000 -0.00087 -0.00087 -1.17502 D26 0.98176 -0.00001 0.00000 -0.00110 -0.00110 0.98066 D27 2.99157 -0.00001 0.00000 -0.00121 -0.00121 2.99035 D28 3.09927 0.00000 0.00000 -0.00077 -0.00077 3.09850 D29 -1.02800 -0.00001 0.00000 -0.00100 -0.00100 -1.02900 D30 0.98180 -0.00001 0.00000 -0.00111 -0.00111 0.98069 D31 1.56596 0.00001 0.00000 0.00101 0.00101 1.56698 D32 -0.39631 0.00001 0.00000 0.00096 0.00096 -0.39535 D33 -2.85604 0.00001 0.00000 0.00138 0.00138 -2.85466 D34 -1.13727 0.00002 0.00000 0.00089 0.00089 -1.13638 D35 -3.09955 0.00002 0.00000 0.00084 0.00084 -3.09871 D36 0.72390 0.00002 0.00000 0.00126 0.00126 0.72517 D37 -1.56588 -0.00001 0.00000 -0.00102 -0.00102 -1.56690 D38 2.85601 -0.00001 0.00000 -0.00138 -0.00138 2.85463 D39 0.39641 -0.00001 0.00000 -0.00096 -0.00096 0.39545 D40 1.13735 -0.00002 0.00000 -0.00090 -0.00090 1.13645 D41 -0.72395 -0.00002 0.00000 -0.00126 -0.00126 -0.72521 D42 3.09965 -0.00002 0.00000 -0.00084 -0.00084 3.09881 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001957 0.001800 NO RMS Displacement 0.000586 0.001200 YES Predicted change in Energy=-2.234745D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-272|Freq|RB3LYP|6-31G(d)|C6H10|AM6913|08-De c-2015|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d) Freq||Title Card Required||0,1|C,0.1393110887,1.4448529484,0.09997 3274|H,0.1912330752,1.9439506762,1.068201747|C,-1.1267128131,1.0283775 882,-0.3530066089|H,-2.0086464172,1.5236508586,0.0529804601|H,-1.23579 08585,0.7832031749,-1.4080333803|C,1.2990522732,0.7950386441,-0.362847 0973|H,1.350904893,0.534430095,-1.4185385547|H,2.2624497771,1.11288982 89,0.0356038581|C,-0.1393110887,-1.4448529484,-0.099973274|H,-0.191233 0752,-1.9439506762,-1.068201747|C,1.1267128131,-1.0283775882,0.3530066 089|H,2.0086464172,-1.5236508586,-0.0529804601|H,1.2357908585,-0.78320 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Job cpu time: 0 days 0 hours 1 minutes 50.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 08 12:58:44 2015.