Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6392. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 02-Feb-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\optimistation_chair_TS _attempt_1.chk Default route: MaxDisk=10GB --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------------------ Optimisation of chair transition state attempt 1 ------------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.13066 1.25528 -1.94104 H 2.1115 1.66296 -2.08727 H 1.01601 0.19177 -2.03683 C 0.04661 2.0692 -1.63893 C -1.24671 1.6063 -1.43782 H 0.22062 3.12732 -1.55533 H -2.05059 2.27706 -1.20632 H -1.4792 0.5602 -1.50866 C -1.21061 0.24231 0.01137 H -2.13202 -0.30599 0.01133 H -1.27127 1.31455 0.01141 C 0.01732 -0.40659 0.01136 C 1.24466 0.2423 0.0114 H 0.01723 -1.48217 0.01132 H 2.16637 -0.30559 0.01139 H 1.3057 1.31453 0.01145 Add virtual bond connecting atoms C9 and H8 Dist= 2.98D+00. Add virtual bond connecting atoms H11 and C5 Dist= 2.79D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0722 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0739 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3888 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.3883 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.0756 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.0723 calculate D2E/DX2 analytically ! ! R7 R(5,8) 1.074 calculate D2E/DX2 analytically ! ! R8 R(5,11) 1.4785 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.576 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0722 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0739 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.3888 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.3883 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.0756 calculate D2E/DX2 analytically ! ! R15 R(13,15) 1.0723 calculate D2E/DX2 analytically ! ! R16 R(13,16) 1.074 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.5178 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.3905 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.0917 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 124.2808 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 117.8493 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 117.8699 calculate D2E/DX2 analytically ! ! A7 A(4,5,7) 121.4067 calculate D2E/DX2 analytically ! ! A8 A(4,5,8) 121.1235 calculate D2E/DX2 analytically ! ! A9 A(4,5,11) 102.9002 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 117.4698 calculate D2E/DX2 analytically ! ! A11 A(7,5,11) 84.2243 calculate D2E/DX2 analytically ! ! A12 A(8,5,11) 82.4641 calculate D2E/DX2 analytically ! ! A13 A(5,8,9) 95.5066 calculate D2E/DX2 analytically ! ! A14 A(8,9,10) 87.5158 calculate D2E/DX2 analytically ! ! A15 A(8,9,11) 77.8207 calculate D2E/DX2 analytically ! ! A16 A(8,9,12) 104.177 calculate D2E/DX2 analytically ! ! A17 A(10,9,11) 117.5178 calculate D2E/DX2 analytically ! ! A18 A(10,9,12) 121.3905 calculate D2E/DX2 analytically ! ! A19 A(11,9,12) 121.0917 calculate D2E/DX2 analytically ! ! A20 A(5,11,9) 101.3052 calculate D2E/DX2 analytically ! ! A21 A(9,12,13) 124.2808 calculate D2E/DX2 analytically ! ! A22 A(9,12,14) 117.8493 calculate D2E/DX2 analytically ! ! A23 A(13,12,14) 117.8699 calculate D2E/DX2 analytically ! ! A24 A(12,13,15) 121.4067 calculate D2E/DX2 analytically ! ! A25 A(12,13,16) 121.1235 calculate D2E/DX2 analytically ! ! A26 A(15,13,16) 117.4698 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D5 D(1,4,5,7) -180.0 calculate D2E/DX2 analytically ! ! D6 D(1,4,5,8) 0.0 calculate D2E/DX2 analytically ! ! D7 D(1,4,5,11) 88.9184 calculate D2E/DX2 analytically ! ! D8 D(6,4,5,7) 0.0 calculate D2E/DX2 analytically ! ! D9 D(6,4,5,8) -180.0 calculate D2E/DX2 analytically ! ! D10 D(6,4,5,11) -91.0816 calculate D2E/DX2 analytically ! ! D11 D(4,5,8,9) 89.906 calculate D2E/DX2 analytically ! ! D12 D(7,5,8,9) -90.094 calculate D2E/DX2 analytically ! ! D13 D(11,5,8,9) -10.6495 calculate D2E/DX2 analytically ! ! D14 D(4,5,11,9) -104.3256 calculate D2E/DX2 analytically ! ! D15 D(7,5,11,9) 134.7328 calculate D2E/DX2 analytically ! ! D16 D(8,5,11,9) 15.9785 calculate D2E/DX2 analytically ! ! D17 D(5,8,9,10) 133.7999 calculate D2E/DX2 analytically ! ! D18 D(5,8,9,11) 14.953 calculate D2E/DX2 analytically ! ! D19 D(5,8,9,12) -104.4122 calculate D2E/DX2 analytically ! ! D20 D(8,9,11,5) -10.9675 calculate D2E/DX2 analytically ! ! D21 D(10,9,11,5) -91.6192 calculate D2E/DX2 analytically ! ! D22 D(12,9,11,5) 88.3808 calculate D2E/DX2 analytically ! ! D23 D(8,9,12,13) 84.159 calculate D2E/DX2 analytically ! ! D24 D(8,9,12,14) -95.841 calculate D2E/DX2 analytically ! ! D25 D(10,9,12,13) 180.0 calculate D2E/DX2 analytically ! ! D26 D(10,9,12,14) 0.0 calculate D2E/DX2 analytically ! ! D27 D(11,9,12,13) 0.0 calculate D2E/DX2 analytically ! ! D28 D(11,9,12,14) 180.0 calculate D2E/DX2 analytically ! ! D29 D(9,12,13,15) -180.0 calculate D2E/DX2 analytically ! ! D30 D(9,12,13,16) 0.0 calculate D2E/DX2 analytically ! ! D31 D(14,12,13,15) 0.0 calculate D2E/DX2 analytically ! ! D32 D(14,12,13,16) -180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 84 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.130663 1.255281 -1.941045 2 1 0 2.111500 1.662958 -2.087271 3 1 0 1.016009 0.191774 -2.036828 4 6 0 0.046613 2.069196 -1.638928 5 6 0 -1.246714 1.606300 -1.437819 6 1 0 0.220625 3.127316 -1.555334 7 1 0 -2.050587 2.277061 -1.206318 8 1 0 -1.479202 0.560198 -1.508660 9 6 0 -1.210612 0.242313 0.011370 10 1 0 -2.132020 -0.305986 0.011334 11 1 0 -1.271266 1.314548 0.011413 12 6 0 0.017323 -0.406586 0.011361 13 6 0 1.244662 0.242300 0.011404 14 1 0 0.017234 -1.482172 0.011317 15 1 0 2.166371 -0.305585 0.011395 16 1 0 1.305705 1.314527 0.011449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072205 0.000000 3 H 1.073949 1.834946 0.000000 4 C 1.388847 2.151696 2.150061 0.000000 5 C 2.455274 3.420906 2.734887 1.388313 0.000000 6 H 2.116945 2.450042 3.079266 1.075587 2.116691 7 H 3.421142 4.298391 3.800287 2.151420 1.072253 8 H 2.735232 3.800528 2.576970 2.149920 1.073964 9 C 3.212413 4.178391 3.025808 2.764344 1.990455 10 H 4.110284 5.127216 3.788512 3.620952 2.557469 11 H 3.095944 3.996119 3.269180 2.242749 1.478512 12 C 2.795213 3.615638 2.355947 2.975534 2.783814 13 C 2.202541 2.678454 2.061575 2.737968 3.188683 14 H 3.541905 4.322252 2.827463 3.916170 3.638161 15 H 2.705738 2.877946 2.401233 3.585600 4.171891 16 H 1.961220 2.274936 2.353708 2.208751 2.949636 6 7 8 9 10 6 H 0.000000 7 H 2.450132 0.000000 8 H 3.079235 1.834533 0.000000 9 C 3.581374 2.515656 1.575970 0.000000 10 H 4.447128 2.856823 1.867305 1.072205 0.000000 11 H 2.822509 1.736849 1.709651 1.073949 1.834946 12 C 3.870959 3.600133 2.341948 1.388847 2.151696 13 C 3.438988 4.059774 3.135457 2.455274 3.420906 14 H 4.872693 4.459860 2.953121 2.116945 2.450042 15 H 4.245630 5.092703 4.043557 3.421142 4.298391 16 H 2.630287 3.697854 3.261204 2.735232 3.800528 11 12 13 14 15 11 H 0.000000 12 C 2.150061 0.000000 13 C 2.734887 1.388313 0.000000 14 H 3.079266 1.075587 2.116691 0.000000 15 H 3.800287 2.151420 1.072253 2.450132 0.000000 16 H 2.576970 2.149920 1.073964 3.079235 1.834533 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.088454 -1.150668 0.433489 2 1 0 -1.537343 -2.085801 0.162108 3 1 0 -0.335387 -1.165399 1.199021 4 6 0 -1.464401 0.037273 -0.179989 5 6 0 -0.923993 1.279453 0.123918 6 1 0 -2.223904 -0.008258 -0.940232 7 1 0 -1.249125 2.168573 -0.379552 8 1 0 -0.162779 1.385172 0.874102 9 6 0 1.050137 1.183589 -0.111739 10 1 0 1.508877 2.033958 0.353075 11 1 0 0.236361 1.366713 -0.788202 12 6 0 1.489329 -0.107943 0.148934 13 6 0 0.940307 -1.250002 -0.418241 14 1 0 2.308375 -0.231245 0.835118 15 1 0 1.316279 -2.226424 -0.183781 16 1 0 0.121093 -1.187501 -1.109891 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7046304 3.8702224 2.3447179 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.1712245832 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.69D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724542. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.459288773 A.U. after 15 cycles NFock= 15 Conv=0.88D-08 -V/T= 1.9998 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700874. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.73D-02 8.24D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-03 1.01D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.68D-05 6.46D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-07 5.39D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.93D-10 5.11D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.29D-12 3.38D-07. 33 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-14 2.48D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 303 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.18694 -11.17815 -11.17019 -11.16322 -11.16202 Alpha occ. eigenvalues -- -11.16141 -1.13102 -1.03612 -0.99907 -0.87230 Alpha occ. eigenvalues -- -0.80668 -0.72901 -0.67530 -0.65973 -0.61244 Alpha occ. eigenvalues -- -0.60450 -0.55791 -0.54424 -0.52416 -0.51636 Alpha occ. eigenvalues -- -0.42768 -0.31107 -0.24987 Alpha virt. eigenvalues -- 0.13086 0.16530 0.27684 0.28152 0.30668 Alpha virt. eigenvalues -- 0.31942 0.32566 0.35275 0.36588 0.37434 Alpha virt. eigenvalues -- 0.38463 0.39942 0.41614 0.50606 0.54558 Alpha virt. eigenvalues -- 0.56888 0.62232 0.83431 0.89247 0.90308 Alpha virt. eigenvalues -- 0.95261 0.99554 1.00189 1.04681 1.05621 Alpha virt. eigenvalues -- 1.06153 1.07454 1.15676 1.17697 1.20775 Alpha virt. eigenvalues -- 1.24126 1.24892 1.29514 1.32149 1.33618 Alpha virt. eigenvalues -- 1.33908 1.37543 1.39168 1.41497 1.44029 Alpha virt. eigenvalues -- 1.45022 1.56737 1.66245 1.67340 1.70927 Alpha virt. eigenvalues -- 1.74681 1.94981 1.97279 2.13989 2.23269 Alpha virt. eigenvalues -- 2.40106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.414784 0.392727 0.406938 0.445615 -0.098738 -0.035870 2 H 0.392727 0.451416 -0.018687 -0.047328 0.002524 -0.001643 3 H 0.406938 -0.018687 0.430929 -0.050108 0.001480 0.001641 4 C 0.445615 -0.047328 -0.050108 5.344117 0.398191 0.409251 5 C -0.098738 0.002524 0.001480 0.398191 5.710935 -0.041633 6 H -0.035870 -0.001643 0.001641 0.409251 -0.041633 0.441341 7 H 0.001967 -0.000035 -0.000013 -0.041566 0.389065 -0.000959 8 H 0.003150 -0.000035 0.001226 -0.036282 0.393424 0.001567 9 C -0.008168 0.000113 0.000512 -0.056482 -0.031540 0.000100 10 H -0.000007 0.000000 0.000001 0.001977 -0.011839 -0.000011 11 H 0.000130 -0.000016 0.000098 -0.027715 -0.065817 -0.000119 12 C -0.033253 0.000928 -0.016448 -0.007491 -0.050919 -0.000095 13 C 0.006619 -0.002812 -0.024010 -0.046672 -0.008344 0.000074 14 H 0.000023 -0.000006 0.000219 -0.000191 -0.000014 0.000000 15 H -0.001073 -0.000127 -0.000378 0.001136 0.000141 -0.000007 16 H -0.032846 -0.000718 -0.000082 -0.026682 0.000334 0.000255 7 8 9 10 11 12 1 C 0.001967 0.003150 -0.008168 -0.000007 0.000130 -0.033253 2 H -0.000035 -0.000035 0.000113 0.000000 -0.000016 0.000928 3 H -0.000013 0.001226 0.000512 0.000001 0.000098 -0.016448 4 C -0.041566 -0.036282 -0.056482 0.001977 -0.027715 -0.007491 5 C 0.389065 0.393424 -0.031540 -0.011839 -0.065817 -0.050919 6 H -0.000959 0.001567 0.000100 -0.000011 -0.000119 -0.000095 7 H 0.433298 -0.012318 -0.016479 0.000142 -0.004865 0.002066 8 H -0.012318 0.435397 -0.055928 -0.001918 -0.042360 -0.019235 9 C -0.016479 -0.055928 5.679634 0.388421 0.393742 0.404753 10 H 0.000142 -0.001918 0.388421 0.438110 -0.014659 -0.041862 11 H -0.004865 -0.042360 0.393742 -0.014659 0.452203 -0.037678 12 C 0.002066 -0.019235 0.404753 -0.041862 -0.037678 5.298696 13 C -0.000034 -0.000133 -0.096001 0.001981 0.003477 0.440349 14 H -0.000012 -0.000208 -0.041229 -0.001198 0.001648 0.408799 15 H 0.000000 -0.000005 0.002498 -0.000033 -0.000050 -0.047130 16 H -0.000004 0.000095 0.001664 -0.000014 0.001333 -0.051513 13 14 15 16 1 C 0.006619 0.000023 -0.001073 -0.032846 2 H -0.002812 -0.000006 -0.000127 -0.000718 3 H -0.024010 0.000219 -0.000378 -0.000082 4 C -0.046672 -0.000191 0.001136 -0.026682 5 C -0.008344 -0.000014 0.000141 0.000334 6 H 0.000074 0.000000 -0.000007 0.000255 7 H -0.000034 -0.000012 0.000000 -0.000004 8 H -0.000133 -0.000208 -0.000005 0.000095 9 C -0.096001 -0.041229 0.002498 0.001664 10 H 0.001981 -0.001198 -0.000033 -0.000014 11 H 0.003477 0.001648 -0.000050 0.001333 12 C 0.440349 0.408799 -0.047130 -0.051513 13 C 5.423057 -0.036076 0.392768 0.414348 14 H -0.036076 0.443292 -0.001825 0.001660 15 H 0.392768 -0.001825 0.456869 -0.019673 16 H 0.414348 0.001660 -0.019673 0.442014 Mulliken charges: 1 1 C -0.461998 2 H 0.223699 3 H 0.266680 4 C -0.259771 5 C -0.587252 6 H 0.226107 7 H 0.249747 8 H 0.333563 9 C -0.565611 10 H 0.240913 11 H 0.340647 12 C -0.249967 13 C -0.468593 14 H 0.225116 15 H 0.216889 16 H 0.269829 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028382 4 C -0.033664 5 C -0.003942 9 C 0.015950 12 C -0.024850 13 C 0.018125 APT charges: 1 1 C -0.873585 2 H 0.569454 3 H 0.299045 4 C -0.574353 5 C -0.877697 6 H 0.549130 7 H 0.576097 8 H 0.322283 9 C -0.863206 10 H 0.587048 11 H 0.317228 12 C -0.575081 13 C -0.873624 14 H 0.561945 15 H 0.568551 16 H 0.286766 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.005086 4 C -0.025224 5 C 0.020683 9 C 0.041071 12 C -0.013135 13 C -0.018308 Electronic spatial extent (au): = 580.4860 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0838 Y= 0.3538 Z= 0.1267 Tot= 0.3850 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.8009 YY= -34.7371 ZZ= -41.5357 XY= 0.4586 XZ= 6.2827 YZ= -0.3248 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1096 YY= 4.9541 ZZ= -1.8445 XY= 0.4586 XZ= 6.2827 YZ= -0.3248 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5655 YYY= 0.8527 ZZZ= 0.5430 XYY= -0.3797 XXY= -1.8113 XXZ= 0.1133 XZZ= -0.7382 YZZ= 0.1142 YYZ= -0.0585 XYZ= 1.7988 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -401.2653 YYYY= -304.6369 ZZZZ= -83.6338 XXXY= 2.2008 XXXZ= 29.0991 YYYX= 1.2690 YYYZ= -1.6805 ZZZX= 11.0875 ZZZY= -0.8445 XXYY= -114.2827 XXZZ= -83.1369 YYZZ= -72.4571 XXYZ= -0.2450 YYXZ= 10.7745 ZZXY= 0.1310 N-N= 2.321712245832D+02 E-N=-1.002197397655D+03 KE= 2.314951499125D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 79.860 0.619 78.472 3.591 -0.261 35.772 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018805047 -0.007961898 0.000842301 2 1 -0.000705775 0.000602863 -0.000802966 3 1 0.000084894 0.012861198 -0.031060080 4 6 0.002431150 -0.000724394 -0.041447606 5 6 0.012452254 0.014926304 -0.053601812 6 1 -0.000429193 -0.000339696 0.002854205 7 1 -0.000949658 0.000309041 -0.002047022 8 1 -0.013236444 0.010458448 -0.066977631 9 6 0.018763733 -0.023830211 0.051369686 10 1 -0.000988486 0.001267358 -0.003661712 11 1 -0.001145905 -0.008148161 0.078856489 12 6 0.008335016 0.007015672 0.026575339 13 6 -0.010811147 0.009915107 0.002812066 14 1 -0.001091046 0.000193685 -0.003286757 15 1 -0.000513712 -0.000857433 0.000546929 16 1 0.006609367 -0.015687884 0.039028572 ------------------------------------------------------------------- Cartesian Forces: Max 0.078856489 RMS 0.022381254 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.103918687 RMS 0.030890428 Search for a saddle point. Step number 1 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.35789 -0.01480 -0.00078 0.00349 0.00756 Eigenvalues --- 0.01809 0.01956 0.02611 0.02915 0.03309 Eigenvalues --- 0.04019 0.05173 0.05552 0.05828 0.06844 Eigenvalues --- 0.09963 0.10687 0.11480 0.12298 0.12321 Eigenvalues --- 0.14137 0.14622 0.15239 0.16245 0.16942 Eigenvalues --- 0.21146 0.28063 0.35117 0.35365 0.37684 Eigenvalues --- 0.39177 0.39260 0.39973 0.40164 0.40276 Eigenvalues --- 0.40346 0.40492 0.41465 0.48602 0.54698 Eigenvalues --- 0.65938 1.67043 Eigenvectors required to have negative eigenvalues: D19 D14 R3 R13 A19 1 0.27950 0.27863 0.25884 0.25693 -0.24551 A8 A21 R4 A4 R12 1 -0.23949 -0.22738 -0.22232 -0.22140 -0.21178 RFO step: Lambda0=4.028172026D-04 Lambda=-8.98154460D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.420 Iteration 1 RMS(Cart)= 0.08531331 RMS(Int)= 0.00337513 Iteration 2 RMS(Cart)= 0.00910553 RMS(Int)= 0.00109190 Iteration 3 RMS(Cart)= 0.00002908 RMS(Int)= 0.00109177 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00109177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02617 -0.00031 0.00000 0.00020 0.00020 2.02637 R2 2.02947 -0.00998 0.00000 -0.00348 -0.00348 2.02599 R3 2.62454 -0.01164 0.00000 -0.03570 -0.03570 2.58884 R4 2.62353 -0.00467 0.00000 0.01425 0.01425 2.63778 R5 2.03256 -0.00018 0.00000 -0.00004 -0.00004 2.03252 R6 2.02626 0.00046 0.00000 0.00069 0.00069 2.02695 R7 2.02950 -0.00058 0.00000 -0.01627 -0.01553 2.01396 R8 2.79398 0.10392 0.00000 0.10765 0.10868 2.90267 R9 2.97815 0.09090 0.00000 0.21627 0.21548 3.19363 R10 2.02617 0.00020 0.00000 0.00218 0.00218 2.02836 R11 2.02947 0.01147 0.00000 0.00256 0.00158 2.03105 R12 2.62454 0.00196 0.00000 0.00511 0.00511 2.62965 R13 2.62353 -0.00727 0.00000 -0.03021 -0.03021 2.59332 R14 2.03256 -0.00019 0.00000 -0.00068 -0.00068 2.03188 R15 2.02626 0.00000 0.00000 -0.00036 -0.00036 2.02591 R16 2.02950 -0.01529 0.00000 -0.00366 -0.00366 2.02584 A1 2.05107 -0.00305 0.00000 0.00061 0.00047 2.05155 A2 2.11866 -0.00441 0.00000 0.00620 0.00607 2.12473 A3 2.11345 0.00746 0.00000 -0.00681 -0.00695 2.10650 A4 2.16911 -0.00248 0.00000 -0.00835 -0.00836 2.16075 A5 2.05686 0.00221 0.00000 0.00848 0.00847 2.06533 A6 2.05722 0.00027 0.00000 -0.00013 -0.00013 2.05708 A7 2.11895 0.00468 0.00000 -0.01910 -0.01928 2.09966 A8 2.11400 -0.00359 0.00000 0.01581 0.01508 2.12909 A9 1.79595 0.07821 0.00000 -0.03523 -0.03515 1.76080 A10 2.05024 -0.00108 0.00000 0.00329 0.00333 2.05357 A11 1.46999 -0.02856 0.00000 0.01558 0.01485 1.48484 A12 1.43927 -0.02444 0.00000 0.05992 0.06036 1.49963 A13 1.66690 0.02857 0.00000 -0.04678 -0.04792 1.61898 A14 1.52744 -0.03474 0.00000 -0.04220 -0.04242 1.48502 A15 1.35823 -0.02091 0.00000 0.00454 0.00494 1.36316 A16 1.81823 0.07550 0.00000 -0.08927 -0.08542 1.73281 A17 2.05107 -0.00567 0.00000 -0.07359 -0.07516 1.97591 A18 2.11866 -0.00128 0.00000 0.02009 0.01624 2.13491 A19 2.11345 0.00695 0.00000 0.05350 0.05129 2.16474 A20 1.76811 0.01757 0.00000 0.00304 0.00111 1.76922 A21 2.16911 0.01862 0.00000 -0.02238 -0.02242 2.14669 A22 2.05686 -0.01042 0.00000 0.01023 0.01018 2.06704 A23 2.05722 -0.00820 0.00000 0.01216 0.01211 2.06933 A24 2.11895 -0.00642 0.00000 0.01119 0.01099 2.12994 A25 2.11400 0.01081 0.00000 -0.01570 -0.01589 2.09811 A26 2.05024 -0.00439 0.00000 0.00451 0.00432 2.05456 D1 3.14159 -0.00835 0.00000 0.03288 0.03289 -3.10870 D2 0.00000 0.00665 0.00000 0.02534 0.02533 0.02533 D3 0.00000 0.02003 0.00000 0.06455 0.06456 0.06456 D4 3.14159 0.03503 0.00000 0.05700 0.05699 -3.08460 D5 -3.14159 0.04628 0.00000 0.05184 0.05181 -3.08978 D6 0.00000 0.01414 0.00000 0.00595 0.00592 0.00592 D7 1.55192 0.03121 0.00000 0.05946 0.05955 1.61147 D8 0.00000 0.03127 0.00000 0.05938 0.05934 0.05934 D9 -3.14159 -0.00087 0.00000 0.01350 0.01345 -3.12815 D10 -1.58967 0.01620 0.00000 0.06701 0.06708 -1.52259 D11 1.56916 0.08073 0.00000 0.03738 0.03728 1.60644 D12 -1.57244 0.04982 0.00000 -0.00676 -0.00745 -1.57989 D13 -0.18587 0.00369 0.00000 0.04357 0.04183 -0.14404 D14 -1.82082 0.01152 0.00000 -0.07262 -0.07312 -1.89395 D15 2.35153 0.01110 0.00000 -0.05555 -0.05569 2.29584 D16 0.27888 0.00172 0.00000 -0.04445 -0.04684 0.23204 D17 2.33525 0.01057 0.00000 -0.11573 -0.11771 2.21754 D18 0.26098 0.00353 0.00000 -0.05008 -0.05030 0.21067 D19 -1.82234 0.00781 0.00000 -0.11573 -0.11426 -1.93660 D20 -0.19142 0.00456 0.00000 0.04437 0.04305 -0.14837 D21 -1.59906 0.05519 0.00000 0.06870 0.06658 -1.53248 D22 1.54254 0.08031 0.00000 -0.06421 -0.06343 1.47911 D23 1.46885 0.04230 0.00000 0.08058 0.07901 1.54786 D24 -1.67274 0.02409 0.00000 0.06319 0.06163 -1.61111 D25 3.14159 0.04800 0.00000 -0.02134 -0.02225 3.11934 D26 0.00000 0.02978 0.00000 -0.03872 -0.03963 -0.03963 D27 0.00000 0.02190 0.00000 0.11674 0.11922 0.11922 D28 3.14159 0.00369 0.00000 0.09935 0.10183 -3.03976 D29 -3.14159 -0.00958 0.00000 0.00778 0.00778 -3.13382 D30 0.00000 0.02480 0.00000 0.04522 0.04521 0.04521 D31 0.00000 0.00863 0.00000 0.02517 0.02518 0.02518 D32 -3.14159 0.04301 0.00000 0.06261 0.06261 -3.07898 Item Value Threshold Converged? Maximum Force 0.103919 0.000450 NO RMS Force 0.030890 0.000300 NO Maximum Displacement 0.227564 0.001800 NO RMS Displacement 0.088757 0.001200 NO Predicted change in Energy=-3.364985D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.138748 1.340308 -1.979387 2 1 0 2.108308 1.783380 -2.095512 3 1 0 1.055424 0.282520 -2.132876 4 6 0 0.033351 2.093014 -1.682228 5 6 0 -1.240469 1.557594 -1.484468 6 1 0 0.151090 3.157994 -1.588440 7 1 0 -2.076642 2.203834 -1.300900 8 1 0 -1.429176 0.510707 -1.549479 9 6 0 -1.178309 0.279830 0.105772 10 1 0 -2.139994 -0.196669 0.091176 11 1 0 -1.235200 1.350939 0.037583 12 6 0 0.010419 -0.441750 0.054139 13 6 0 1.246620 0.154086 0.046372 14 1 0 -0.042888 -1.515485 0.035166 15 1 0 2.152802 -0.416818 -0.000773 16 1 0 1.332220 1.219960 0.122696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072309 0.000000 3 H 1.072109 1.833724 0.000000 4 C 1.369953 2.138253 2.127347 0.000000 5 C 2.439842 3.411549 2.705064 1.395851 0.000000 6 H 2.105300 2.444870 3.063100 1.075565 2.123329 7 H 3.397756 4.280420 3.767421 2.147035 1.072617 8 H 2.732634 3.798900 2.562354 2.158774 1.065744 9 C 3.292606 4.231804 3.162454 2.820053 2.040933 10 H 4.171292 5.172067 3.922592 3.620917 2.523735 11 H 3.115109 3.989505 3.331571 2.262221 1.536025 12 C 2.929860 3.738093 2.529750 3.072543 2.815920 13 C 2.349991 2.825735 2.191386 2.866971 3.240204 14 H 3.689205 4.477716 3.023163 3.997063 3.631432 15 H 2.833851 3.038221 2.497834 3.690342 4.196897 16 H 2.114395 2.416652 2.458254 2.388941 3.052164 6 7 8 9 10 6 H 0.000000 7 H 2.440469 0.000000 8 H 3.083324 1.829667 0.000000 9 C 3.594646 2.547061 1.689998 0.000000 10 H 4.395901 2.775662 1.922860 1.073361 0.000000 11 H 2.798427 1.796382 1.806207 1.074784 1.793493 12 C 3.959294 3.631950 2.356098 1.391552 2.164651 13 C 3.591136 4.130457 3.135890 2.428913 3.405025 14 H 4.951275 4.444609 2.922044 2.125399 2.477956 15 H 4.393952 5.142600 4.011154 3.404845 4.299421 16 H 2.842364 3.822953 3.305226 2.680836 3.750214 11 12 13 14 15 11 H 0.000000 12 C 2.183019 0.000000 13 C 2.755352 1.372324 0.000000 14 H 3.104513 1.075225 2.109603 0.000000 15 H 3.821648 2.143231 1.072063 2.455486 0.000000 16 H 2.572167 2.124414 1.072026 3.062881 1.835113 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.186827 -1.157393 0.372840 2 1 0 -1.628957 -2.076206 0.040950 3 1 0 -0.497537 -1.206545 1.192523 4 6 0 -1.510700 0.045438 -0.197313 5 6 0 -0.934548 1.261252 0.174500 6 1 0 -2.246317 0.056875 -0.981901 7 1 0 -1.264267 2.176807 -0.276667 8 1 0 -0.190732 1.324321 0.935138 9 6 0 1.074241 1.172511 -0.175219 10 1 0 1.453992 2.070007 0.274663 11 1 0 0.232459 1.345621 -0.820664 12 6 0 1.535375 -0.091096 0.181249 13 6 0 1.041998 -1.248652 -0.366397 14 1 0 2.325022 -0.161804 0.907586 15 1 0 1.403875 -2.214863 -0.075191 16 1 0 0.295235 -1.206570 -1.134390 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7475774 3.5988172 2.2477212 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4156107247 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.84D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\optimistation_chair_TS_attempt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 -0.001143 0.010232 -0.001845 Ang= -1.20 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724341. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.492380193 A.U. after 13 cycles NFock= 13 Conv=0.82D-08 -V/T= 2.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013497166 -0.006883811 0.001889427 2 1 -0.000267104 0.000279721 -0.000004596 3 1 0.000994509 0.009054338 -0.019480017 4 6 0.005163915 -0.001723315 -0.029789456 5 6 0.005442566 0.005141523 -0.036258908 6 1 -0.000381327 -0.000253093 0.002878347 7 1 -0.001602253 -0.001044495 -0.001799759 8 1 -0.010535667 0.005100608 -0.058530286 9 6 -0.002664706 -0.007608543 0.028078819 10 1 0.001576134 -0.003879213 -0.000869238 11 1 0.007341320 -0.000865922 0.070371368 12 6 0.013699002 0.007250350 0.021893263 13 6 -0.009060508 0.007383114 0.001613900 14 1 -0.001599487 0.000180045 -0.003318285 15 1 -0.000260444 -0.000529190 -0.000241419 16 1 0.005651217 -0.011602118 0.023566840 ------------------------------------------------------------------- Cartesian Forces: Max 0.070371368 RMS 0.017099532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075103562 RMS 0.019580490 Search for a saddle point. Step number 2 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.35679 -0.00737 0.00125 0.00472 0.00655 Eigenvalues --- 0.01810 0.01958 0.02580 0.02948 0.03313 Eigenvalues --- 0.04025 0.05084 0.05587 0.05801 0.06881 Eigenvalues --- 0.09944 0.10673 0.11549 0.12303 0.12333 Eigenvalues --- 0.14103 0.14608 0.15226 0.16259 0.16940 Eigenvalues --- 0.21143 0.28046 0.35080 0.35323 0.37659 Eigenvalues --- 0.39179 0.39260 0.39973 0.40164 0.40274 Eigenvalues --- 0.40346 0.40492 0.41460 0.48607 0.54845 Eigenvalues --- 0.65939 1.66859 Eigenvectors required to have negative eigenvalues: D14 D19 R3 R13 A19 1 0.27568 0.27271 0.25798 0.25635 -0.25162 A8 A21 R4 A4 R12 1 -0.23735 -0.22935 -0.22253 -0.22214 -0.21258 RFO step: Lambda0=2.740527347D-04 Lambda=-6.20514448D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.420 Iteration 1 RMS(Cart)= 0.07858834 RMS(Int)= 0.00296045 Iteration 2 RMS(Cart)= 0.00718657 RMS(Int)= 0.00079564 Iteration 3 RMS(Cart)= 0.00001798 RMS(Int)= 0.00079556 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00079556 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02637 -0.00013 0.00000 0.00033 0.00033 2.02670 R2 2.02599 -0.00622 0.00000 -0.00180 -0.00180 2.02419 R3 2.58884 -0.00783 0.00000 -0.02171 -0.02171 2.56712 R4 2.63778 -0.00080 0.00000 0.00589 0.00589 2.64366 R5 2.03252 -0.00004 0.00000 -0.00005 -0.00005 2.03247 R6 2.02695 0.00031 0.00000 0.00070 0.00070 2.02765 R7 2.01396 -0.00203 0.00000 -0.00551 -0.00671 2.00726 R8 2.90267 0.07510 0.00000 0.21392 0.21324 3.11591 R9 3.19363 0.06656 0.00000 0.10978 0.11060 3.30424 R10 2.02836 0.00032 0.00000 0.00071 0.00071 2.02907 R11 2.03105 0.00583 0.00000 -0.02126 -0.02036 2.01069 R12 2.62965 0.00420 0.00000 0.01459 0.01459 2.64424 R13 2.59332 -0.00551 0.00000 -0.02356 -0.02356 2.56976 R14 2.03188 -0.00004 0.00000 -0.00019 -0.00019 2.03169 R15 2.02591 0.00007 0.00000 0.00017 0.00017 2.02608 R16 2.02584 -0.00941 0.00000 -0.00082 -0.00082 2.02502 A1 2.05155 -0.00245 0.00000 -0.00063 -0.00069 2.05085 A2 2.12473 -0.00317 0.00000 0.00334 0.00328 2.12801 A3 2.10650 0.00516 0.00000 -0.00326 -0.00332 2.10318 A4 2.16075 -0.00093 0.00000 -0.00866 -0.00866 2.15209 A5 2.06533 0.00155 0.00000 0.00678 0.00677 2.07210 A6 2.05708 -0.00057 0.00000 0.00191 0.00190 2.05899 A7 2.09966 0.00364 0.00000 0.00980 0.00826 2.10792 A8 2.12909 -0.00496 0.00000 0.04112 0.04113 2.17021 A9 1.76080 0.04515 0.00000 -0.08061 -0.07884 1.68197 A10 2.05357 0.00053 0.00000 -0.04820 -0.04878 2.00478 A11 1.48484 -0.01732 0.00000 -0.01964 -0.01891 1.46593 A12 1.49963 -0.01110 0.00000 0.03347 0.03304 1.53267 A13 1.61898 0.01356 0.00000 -0.01918 -0.02145 1.59753 A14 1.48502 -0.02198 0.00000 0.01364 0.01225 1.49727 A15 1.36316 -0.00849 0.00000 0.07879 0.07936 1.44253 A16 1.73281 0.04228 0.00000 -0.06398 -0.06368 1.66913 A17 1.97591 -0.00074 0.00000 0.01222 0.01233 1.98824 A18 2.13491 -0.00008 0.00000 -0.01795 -0.01814 2.11677 A19 2.16474 0.00280 0.00000 0.00850 0.00837 2.17310 A20 1.76922 0.00666 0.00000 -0.07357 -0.07442 1.69480 A21 2.14669 0.01267 0.00000 -0.01362 -0.01362 2.13307 A22 2.06704 -0.00763 0.00000 0.00407 0.00407 2.07112 A23 2.06933 -0.00518 0.00000 0.00959 0.00959 2.07892 A24 2.12994 -0.00465 0.00000 0.00700 0.00689 2.13683 A25 2.09811 0.00745 0.00000 -0.00816 -0.00827 2.08984 A26 2.05456 -0.00346 0.00000 0.00031 0.00021 2.05476 D1 -3.10870 -0.00395 0.00000 0.01908 0.01908 -3.08962 D2 0.02533 0.00387 0.00000 0.02378 0.02378 0.04911 D3 0.06456 0.01369 0.00000 0.04023 0.04022 0.10478 D4 -3.08460 0.02151 0.00000 0.04492 0.04492 -3.03968 D5 -3.08978 0.02723 0.00000 -0.00289 -0.00311 -3.09289 D6 0.00592 0.00622 0.00000 0.06752 0.06910 0.07501 D7 1.61147 0.02038 0.00000 0.06553 0.06417 1.67564 D8 0.05934 0.01944 0.00000 -0.00758 -0.00780 0.05154 D9 -3.12815 -0.00157 0.00000 0.06283 0.06441 -3.06374 D10 -1.52259 0.01259 0.00000 0.06083 0.05948 -1.46311 D11 1.60644 0.04896 0.00000 -0.02591 -0.02531 1.58113 D12 -1.57989 0.02857 0.00000 0.04411 0.04435 -1.53555 D13 -0.14404 0.00280 0.00000 0.04669 0.04576 -0.09828 D14 -1.89395 0.00533 0.00000 -0.11388 -0.11269 -2.00664 D15 2.29584 0.00410 0.00000 -0.11956 -0.12057 2.17528 D16 0.23204 -0.00015 0.00000 -0.06874 -0.06888 0.16316 D17 2.21754 0.00786 0.00000 -0.06009 -0.06016 2.15738 D18 0.21067 0.00100 0.00000 -0.05388 -0.05686 0.15381 D19 -1.93660 0.00476 0.00000 -0.07643 -0.07633 -2.01293 D20 -0.14837 0.00321 0.00000 0.05115 0.04878 -0.09959 D21 -1.53248 0.03182 0.00000 0.00186 0.00077 -1.53171 D22 1.47911 0.04862 0.00000 0.02404 0.02356 1.50266 D23 1.54786 0.02804 0.00000 0.07011 0.07018 1.61804 D24 -1.61111 0.01830 0.00000 0.07360 0.07366 -1.53745 D25 3.11934 0.02852 0.00000 0.04298 0.04306 -3.12078 D26 -0.03963 0.01879 0.00000 0.04646 0.04654 0.00691 D27 0.11922 0.01025 0.00000 0.01646 0.01631 0.13552 D28 -3.03976 0.00052 0.00000 0.01994 0.01979 -3.01997 D29 -3.13382 -0.00463 0.00000 0.02296 0.02296 -3.11085 D30 0.04521 0.01658 0.00000 0.05047 0.05047 0.09569 D31 0.02518 0.00513 0.00000 0.01952 0.01952 0.04470 D32 -3.07898 0.02635 0.00000 0.04704 0.04703 -3.03195 Item Value Threshold Converged? Maximum Force 0.075104 0.000450 NO RMS Force 0.019580 0.000300 NO Maximum Displacement 0.201364 0.001800 NO RMS Displacement 0.081606 0.001200 NO Predicted change in Energy=-2.347035D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.151638 1.411339 -2.007729 2 1 0 2.108445 1.889937 -2.083105 3 1 0 1.105567 0.361898 -2.217305 4 6 0 0.021292 2.106925 -1.718078 5 6 0 -1.230502 1.504415 -1.553452 6 1 0 0.085901 3.174645 -1.605906 7 1 0 -2.105336 2.097655 -1.368967 8 1 0 -1.398194 0.455746 -1.574221 9 6 0 -1.159437 0.336008 0.153786 10 1 0 -2.137626 -0.106085 0.178497 11 1 0 -1.167538 1.398121 0.090781 12 6 0 -0.006824 -0.453817 0.078803 13 6 0 1.241796 0.084786 0.070338 14 1 0 -0.115718 -1.522687 0.039346 15 1 0 2.126252 -0.515223 -0.014746 16 1 0 1.366589 1.139778 0.210796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072482 0.000000 3 H 1.071154 1.832670 0.000000 4 C 1.358462 2.129915 2.114237 0.000000 5 C 2.426854 3.402606 2.683889 1.398966 0.000000 6 H 2.099167 2.443129 3.053698 1.075539 2.127284 7 H 3.389236 4.278912 3.747322 2.155112 1.072988 8 H 2.757305 3.822614 2.586732 2.182206 1.062195 9 C 3.342088 4.254107 3.279174 2.834456 2.069997 10 H 4.231006 5.208461 4.059208 3.627028 2.533028 11 H 3.127698 3.962289 3.401180 2.277651 1.648868 12 C 3.028937 3.826408 2.678604 3.128414 2.827776 13 C 2.467029 2.940573 2.308389 2.962618 3.280899 14 H 3.795420 4.593223 3.183657 4.035021 3.597651 15 H 2.938281 3.172258 2.581164 3.769331 4.208841 16 H 2.245396 2.524890 2.562988 2.542785 3.160761 6 7 8 9 10 6 H 0.000000 7 H 2.453073 0.000000 8 H 3.097733 1.799456 0.000000 9 C 3.564441 2.513344 1.748528 0.000000 10 H 4.346418 2.692982 1.983541 1.073736 0.000000 11 H 2.757878 1.870742 1.927046 1.064011 1.792038 12 C 4.001573 3.606910 2.344292 1.399272 2.161290 13 C 3.700421 4.162515 3.132368 2.415781 3.386535 14 H 4.981208 4.364493 2.857016 2.134758 2.472698 15 H 4.506655 5.154355 3.974476 3.398345 4.287819 16 H 3.013511 3.932867 3.361281 2.651434 3.719239 11 12 13 14 15 11 H 0.000000 12 C 2.185653 0.000000 13 C 2.744113 1.359859 0.000000 14 H 3.104849 1.075126 2.104228 0.000000 15 H 3.810653 2.136009 1.072153 2.458524 0.000000 16 H 2.550087 2.107898 1.071592 3.052106 1.834935 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.270970 -1.153682 0.318795 2 1 0 -1.710523 -2.050112 -0.072899 3 1 0 -0.644735 -1.246456 1.182852 4 6 0 -1.536836 0.068138 -0.212138 5 6 0 -0.934082 1.248259 0.236313 6 1 0 -2.243526 0.138030 -1.019905 7 1 0 -1.207012 2.197656 -0.182564 8 1 0 -0.174924 1.289001 0.978119 9 6 0 1.080139 1.156799 -0.232125 10 1 0 1.459352 2.075251 0.174757 11 1 0 0.261133 1.286047 -0.898941 12 6 0 1.560233 -0.083501 0.202764 13 6 0 1.110698 -1.257327 -0.316147 14 1 0 2.319072 -0.104675 0.964087 15 1 0 1.455901 -2.210241 0.033568 16 1 0 0.430167 -1.246619 -1.143839 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7705414 3.4274961 2.1885815 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5859039168 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\optimistation_chair_TS_attempt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.000099 0.007315 0.002606 Ang= -0.89 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724249. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.515426371 A.U. after 14 cycles NFock= 14 Conv=0.97D-08 -V/T= 2.0006 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008361207 -0.006324153 0.002136042 2 1 -0.000150364 0.000178317 -0.000006268 3 1 0.001537388 0.006344512 -0.012111165 4 6 0.006113881 -0.002563773 -0.025188909 5 6 -0.007420287 -0.002850962 -0.014135252 6 1 -0.000491026 -0.000284243 0.003230621 7 1 -0.000065540 0.001952870 -0.003926272 8 1 -0.004758515 -0.001069698 -0.055781380 9 6 -0.006729583 -0.001427345 0.012229735 10 1 0.001025804 -0.002463257 0.000427211 11 1 0.008895228 0.004195441 0.062552041 12 6 0.012744705 0.006465904 0.019286055 13 6 -0.005417985 0.006759339 0.000935345 14 1 -0.001617585 0.000328810 -0.003577544 15 1 -0.000202159 -0.000430343 -0.000226705 16 1 0.004897245 -0.008811420 0.014156447 ------------------------------------------------------------------- Cartesian Forces: Max 0.062552041 RMS 0.014137865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056314969 RMS 0.013251919 Search for a saddle point. Step number 3 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.35564 -0.00088 0.00187 0.00436 0.01031 Eigenvalues --- 0.01813 0.01965 0.02458 0.02981 0.03322 Eigenvalues --- 0.04023 0.04900 0.05569 0.05798 0.06891 Eigenvalues --- 0.09910 0.10640 0.11624 0.12302 0.12366 Eigenvalues --- 0.14050 0.14581 0.15244 0.16280 0.16940 Eigenvalues --- 0.21131 0.27987 0.34998 0.35264 0.37605 Eigenvalues --- 0.39181 0.39261 0.39974 0.40164 0.40271 Eigenvalues --- 0.40345 0.40491 0.41446 0.48602 0.54942 Eigenvalues --- 0.65927 1.66608 Eigenvectors required to have negative eigenvalues: D19 D14 R3 R13 A19 1 -0.26756 -0.26653 -0.25742 -0.25557 0.25201 A8 A21 A4 R4 R12 1 0.24023 0.23124 0.22302 0.22291 0.21242 RFO step: Lambda0=2.719932251D-04 Lambda=-5.46392244D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.336 Iteration 1 RMS(Cart)= 0.03747206 RMS(Int)= 0.00160956 Iteration 2 RMS(Cart)= 0.00316701 RMS(Int)= 0.00076442 Iteration 3 RMS(Cart)= 0.00000339 RMS(Int)= 0.00076441 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02670 -0.00005 0.00000 0.00031 0.00031 2.02701 R2 2.02419 -0.00391 0.00000 -0.00096 -0.00096 2.02323 R3 2.56712 -0.00378 0.00000 -0.01453 -0.01453 2.55259 R4 2.64366 0.00141 0.00000 0.01560 0.01560 2.65926 R5 2.03247 0.00003 0.00000 0.00060 0.00060 2.03307 R6 2.02765 0.00046 0.00000 -0.00242 -0.00242 2.02524 R7 2.00726 -0.00255 0.00000 -0.02303 -0.02315 1.98411 R8 3.11591 0.05631 0.00000 0.14263 0.14281 3.25872 R9 3.30424 0.04966 0.00000 0.14977 0.14974 3.45398 R10 2.02907 0.00009 0.00000 -0.00253 -0.00253 2.02654 R11 2.01069 0.00255 0.00000 -0.02621 -0.02634 1.98435 R12 2.64424 0.00450 0.00000 0.01520 0.01520 2.65944 R13 2.56976 -0.00174 0.00000 -0.01387 -0.01387 2.55589 R14 2.03169 -0.00003 0.00000 0.00120 0.00120 2.03290 R15 2.02608 0.00009 0.00000 0.00070 0.00070 2.02678 R16 2.02502 -0.00625 0.00000 -0.00114 -0.00114 2.02388 A1 2.05085 -0.00205 0.00000 -0.00267 -0.00276 2.04809 A2 2.12801 -0.00249 0.00000 0.00043 0.00034 2.12834 A3 2.10318 0.00406 0.00000 0.00109 0.00100 2.10418 A4 2.15209 0.00005 0.00000 -0.00168 -0.00175 2.15034 A5 2.07210 0.00110 0.00000 0.00542 0.00535 2.07745 A6 2.05899 -0.00114 0.00000 -0.00380 -0.00387 2.05512 A7 2.10792 0.00338 0.00000 -0.00611 -0.00690 2.10102 A8 2.17021 -0.00659 0.00000 -0.02940 -0.03062 2.13959 A9 1.68197 0.02571 0.00000 -0.03395 -0.03177 1.65020 A10 2.00478 0.00356 0.00000 0.03737 0.03613 2.04091 A11 1.46593 -0.01062 0.00000 0.00952 0.00775 1.47368 A12 1.53267 -0.00231 0.00000 0.10466 0.10436 1.63703 A13 1.59753 0.00425 0.00000 -0.09457 -0.09515 1.50237 A14 1.49727 -0.01434 0.00000 0.00934 0.00788 1.50515 A15 1.44253 -0.00052 0.00000 0.09552 0.09501 1.53754 A16 1.66913 0.02507 0.00000 -0.02961 -0.02798 1.64115 A17 1.98824 0.00174 0.00000 0.03172 0.03097 2.01921 A18 2.11677 0.00116 0.00000 -0.01073 -0.01143 2.10534 A19 2.17310 -0.00159 0.00000 -0.01342 -0.01478 2.15832 A20 1.69480 -0.00097 0.00000 -0.09481 -0.09519 1.59962 A21 2.13307 0.01075 0.00000 0.01748 0.01732 2.15039 A22 2.07112 -0.00677 0.00000 -0.01697 -0.01713 2.05399 A23 2.07892 -0.00403 0.00000 -0.00011 -0.00027 2.07865 A24 2.13683 -0.00401 0.00000 -0.00544 -0.00549 2.13135 A25 2.08984 0.00634 0.00000 0.00895 0.00891 2.09875 A26 2.05476 -0.00304 0.00000 -0.00451 -0.00456 2.05021 D1 -3.08962 -0.00184 0.00000 0.00360 0.00363 -3.08599 D2 0.04911 0.00184 0.00000 -0.01919 -0.01922 0.02989 D3 0.10478 0.00931 0.00000 0.02997 0.03000 0.13478 D4 -3.03968 0.01299 0.00000 0.00719 0.00715 -3.03253 D5 -3.09289 0.01718 0.00000 0.02476 0.02435 -3.06855 D6 0.07501 0.00015 0.00000 -0.06613 -0.06585 0.00916 D7 1.67564 0.01413 0.00000 0.03417 0.03436 1.71000 D8 0.05154 0.01353 0.00000 0.04737 0.04691 0.09845 D9 -3.06374 -0.00351 0.00000 -0.04353 -0.04329 -3.10702 D10 -1.46311 0.01048 0.00000 0.05678 0.05692 -1.40619 D11 1.58113 0.03144 0.00000 0.06544 0.06421 1.64534 D12 -1.53555 0.01530 0.00000 -0.02011 -0.02252 -1.55807 D13 -0.09828 0.00210 0.00000 0.03614 0.03564 -0.06264 D14 -2.00664 0.00484 0.00000 -0.03306 -0.03371 -2.04035 D15 2.17528 0.00361 0.00000 -0.02947 -0.02913 2.14615 D16 0.16316 -0.00127 0.00000 -0.05226 -0.05420 0.10897 D17 2.15738 0.00367 0.00000 -0.03178 -0.03162 2.12576 D18 0.15381 -0.00069 0.00000 -0.04899 -0.05100 0.10281 D19 -2.01293 0.00316 0.00000 -0.04112 -0.04179 -2.05471 D20 -0.09959 0.00240 0.00000 0.03822 0.03718 -0.06241 D21 -1.53171 0.01890 0.00000 -0.01054 -0.01254 -1.54425 D22 1.50266 0.03276 0.00000 0.06891 0.06812 1.57078 D23 1.61804 0.01946 0.00000 0.01656 0.01672 1.63477 D24 -1.53745 0.01448 0.00000 0.05032 0.05036 -1.48709 D25 -3.12078 0.01791 0.00000 0.00871 0.00846 -3.11233 D26 0.00691 0.01292 0.00000 0.04247 0.04209 0.04900 D27 0.13552 0.00307 0.00000 -0.07872 -0.07844 0.05708 D28 -3.01997 -0.00191 0.00000 -0.04496 -0.04480 -3.06477 D29 -3.11085 -0.00226 0.00000 0.02212 0.02222 -3.08864 D30 0.09569 0.01107 0.00000 0.04082 0.04091 0.13660 D31 0.04470 0.00277 0.00000 -0.01166 -0.01175 0.03295 D32 -3.03195 0.01610 0.00000 0.00704 0.00695 -3.02500 Item Value Threshold Converged? Maximum Force 0.056315 0.000450 NO RMS Force 0.013252 0.000300 NO Maximum Displacement 0.155035 0.001800 NO RMS Displacement 0.038577 0.001200 NO Predicted change in Energy=-2.137320D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.142322 1.413214 -2.019971 2 1 0 2.096377 1.898675 -2.088393 3 1 0 1.100889 0.372799 -2.269188 4 6 0 0.014181 2.093275 -1.720976 5 6 0 -1.239290 1.474119 -1.560591 6 1 0 0.069695 3.157554 -1.573684 7 1 0 -2.117366 2.064253 -1.389466 8 1 0 -1.374272 0.437291 -1.656262 9 6 0 -1.161179 0.368709 0.157743 10 1 0 -2.134106 -0.081575 0.184132 11 1 0 -1.145245 1.418660 0.160389 12 6 0 -0.003596 -0.428862 0.091287 13 6 0 1.248752 0.081943 0.088662 14 1 0 -0.134116 -1.494406 0.021684 15 1 0 2.117621 -0.538978 -0.010498 16 1 0 1.405639 1.126773 0.263971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072648 0.000000 3 H 1.070649 1.830842 0.000000 4 C 1.350772 2.123301 2.107489 0.000000 5 C 2.426276 3.403748 2.681689 1.407219 0.000000 6 H 2.095811 2.440726 3.049909 1.075856 2.132502 7 H 3.383335 4.274523 3.740600 2.157367 1.071709 8 H 2.723593 3.790487 2.550738 2.162007 1.049946 9 C 3.337596 4.242358 3.317675 2.808057 2.044677 10 H 4.222257 5.194493 4.085392 3.602020 2.502986 11 H 3.160215 3.974361 3.470127 2.310607 1.724439 12 C 3.027174 3.818157 2.726607 3.105767 2.806595 13 C 2.495985 2.959486 2.380318 2.973956 3.293712 14 H 3.775169 4.576081 3.203089 3.991279 3.540782 15 H 2.966520 3.203163 2.639462 3.778750 4.210011 16 H 2.316846 2.570325 2.660496 2.609654 3.231922 6 7 8 9 10 6 H 0.000000 7 H 2.452035 0.000000 8 H 3.080859 1.808418 0.000000 9 C 3.505788 2.486568 1.827765 0.000000 10 H 4.294021 2.661028 2.057576 1.072399 0.000000 11 H 2.739861 1.940067 2.077440 1.050075 1.796974 12 C 3.954728 3.588352 2.383884 1.407315 2.160625 13 C 3.689574 4.176741 3.170377 2.427916 3.388153 14 H 4.922140 4.311458 2.843403 2.131799 2.454066 15 H 4.505763 5.158825 3.981828 3.406278 4.280687 16 H 3.047260 4.003034 3.448273 2.678526 3.741160 11 12 13 14 15 11 H 0.000000 12 C 2.172895 0.000000 13 C 2.742841 1.352517 0.000000 14 H 3.086676 1.075762 2.098019 0.000000 15 H 3.808916 2.126510 1.072524 2.446261 0.000000 16 H 2.569618 2.106125 1.070989 3.049611 1.832206 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.269063 -1.164796 0.310271 2 1 0 -1.688722 -2.064556 -0.095800 3 1 0 -0.690803 -1.252880 1.207013 4 6 0 -1.525712 0.048530 -0.225038 5 6 0 -0.938969 1.238038 0.245142 6 1 0 -2.192111 0.117373 -1.066845 7 1 0 -1.225234 2.184134 -0.169000 8 1 0 -0.254736 1.254840 1.041339 9 6 0 1.046352 1.175230 -0.239895 10 1 0 1.411979 2.094203 0.174646 11 1 0 0.291004 1.270721 -0.963075 12 6 0 1.548103 -0.061912 0.205372 13 6 0 1.148773 -1.249689 -0.303572 14 1 0 2.270988 -0.050576 1.001972 15 1 0 1.507299 -2.184403 0.081236 16 1 0 0.513428 -1.281263 -1.165173 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7385151 3.4359443 2.1958582 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4421561753 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.74D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\optimistation_chair_TS_attempt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.001037 0.004848 -0.007003 Ang= 0.98 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724278. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.537044060 A.U. after 13 cycles NFock= 13 Conv=0.88D-08 -V/T= 2.0007 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006202508 -0.004595188 -0.000336472 2 1 -0.000079726 0.000072206 0.000062375 3 1 0.001715682 0.004926149 -0.008724087 4 6 0.003764377 -0.000103972 -0.020937748 5 6 -0.001151475 -0.006374709 -0.002973593 6 1 0.000024520 -0.000391582 0.002895219 7 1 -0.001261620 0.000219719 -0.004269411 8 1 -0.008045537 -0.007162571 -0.053251660 9 6 -0.002470799 0.001884903 -0.000450855 10 1 0.000202043 -0.000782789 0.001759460 11 1 0.006172753 0.011128669 0.060878912 12 6 0.008702662 0.002698121 0.015656017 13 6 -0.004417728 0.005496938 0.002672066 14 1 -0.000548900 0.000278314 -0.003236696 15 1 -0.000134847 -0.000257516 0.000059206 16 1 0.003731103 -0.007036691 0.010197268 ------------------------------------------------------------------- Cartesian Forces: Max 0.060878912 RMS 0.012983766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046842691 RMS 0.010996763 Search for a saddle point. Step number 4 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.35572 -0.00641 0.00295 0.00560 0.01035 Eigenvalues --- 0.01814 0.01962 0.02398 0.02982 0.03337 Eigenvalues --- 0.04000 0.04535 0.05553 0.05882 0.06877 Eigenvalues --- 0.09900 0.10623 0.11732 0.12303 0.12430 Eigenvalues --- 0.14112 0.14569 0.15209 0.16278 0.16940 Eigenvalues --- 0.21097 0.27868 0.34814 0.35200 0.37517 Eigenvalues --- 0.39180 0.39261 0.39973 0.40164 0.40268 Eigenvalues --- 0.40345 0.40491 0.41420 0.48590 0.54942 Eigenvalues --- 0.65887 1.65801 Eigenvectors required to have negative eigenvalues: D19 D14 R3 R13 A19 1 0.26922 0.26764 0.25747 0.25577 -0.24961 A8 A21 R4 A4 R12 1 -0.23590 -0.23164 -0.22358 -0.22320 -0.21303 RFO step: Lambda0=1.167735357D-05 Lambda=-5.71498400D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.339 Iteration 1 RMS(Cart)= 0.04201667 RMS(Int)= 0.00160906 Iteration 2 RMS(Cart)= 0.00259075 RMS(Int)= 0.00057835 Iteration 3 RMS(Cart)= 0.00000248 RMS(Int)= 0.00057835 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057835 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02701 -0.00004 0.00000 0.00053 0.00053 2.02755 R2 2.02323 -0.00282 0.00000 -0.00133 -0.00133 2.02191 R3 2.55259 -0.00203 0.00000 -0.00538 -0.00538 2.54721 R4 2.65926 0.00235 0.00000 0.01027 0.01027 2.66953 R5 2.03307 0.00001 0.00000 0.00093 0.00093 2.03401 R6 2.02524 0.00047 0.00000 -0.00106 -0.00106 2.02417 R7 1.98411 0.00119 0.00000 -0.01183 -0.01235 1.97176 R8 3.25872 0.04684 0.00000 0.15948 0.15943 3.41815 R9 3.45398 0.04087 0.00000 0.12037 0.12047 3.57445 R10 2.02654 0.00019 0.00000 -0.00151 -0.00151 2.02502 R11 1.98435 0.00504 0.00000 -0.01358 -0.01318 1.97118 R12 2.65944 0.00417 0.00000 0.01052 0.01052 2.66996 R13 2.55589 -0.00146 0.00000 -0.00595 -0.00595 2.54994 R14 2.03290 0.00000 0.00000 -0.00022 -0.00022 2.03268 R15 2.02678 0.00003 0.00000 0.00033 0.00033 2.02710 R16 2.02388 -0.00465 0.00000 -0.00075 -0.00075 2.02313 A1 2.04809 -0.00192 0.00000 -0.00488 -0.00491 2.04317 A2 2.12834 -0.00214 0.00000 -0.00510 -0.00513 2.12321 A3 2.10418 0.00354 0.00000 0.00900 0.00897 2.11315 A4 2.15034 0.00143 0.00000 0.00955 0.00949 2.15983 A5 2.07745 0.00003 0.00000 -0.00277 -0.00283 2.07461 A6 2.05512 -0.00140 0.00000 -0.00725 -0.00732 2.04780 A7 2.10102 0.00212 0.00000 -0.00394 -0.00481 2.09621 A8 2.13959 -0.00465 0.00000 -0.01226 -0.01328 2.12631 A9 1.65020 0.02080 0.00000 -0.02268 -0.02189 1.62830 A10 2.04091 0.00165 0.00000 0.01156 0.01021 2.05111 A11 1.47368 -0.00961 0.00000 -0.00215 -0.00259 1.47109 A12 1.63703 0.00251 0.00000 0.10105 0.10065 1.73769 A13 1.50237 -0.00116 0.00000 -0.09380 -0.09474 1.40763 A14 1.50515 -0.01257 0.00000 -0.00953 -0.01087 1.49428 A15 1.53754 0.00434 0.00000 0.11447 0.11485 1.65239 A16 1.64115 0.01986 0.00000 -0.02312 -0.02141 1.61974 A17 2.01921 0.00089 0.00000 0.02294 0.02195 2.04117 A18 2.10534 0.00048 0.00000 0.00139 0.00037 2.10572 A19 2.15832 -0.00103 0.00000 -0.02221 -0.02390 2.13442 A20 1.59962 -0.00557 0.00000 -0.11806 -0.11758 1.48204 A21 2.15039 0.00774 0.00000 -0.01136 -0.01136 2.13903 A22 2.05399 -0.00451 0.00000 0.00675 0.00675 2.06073 A23 2.07865 -0.00315 0.00000 0.00450 0.00450 2.08314 A24 2.13135 -0.00304 0.00000 -0.00092 -0.00101 2.13033 A25 2.09875 0.00484 0.00000 0.00299 0.00290 2.10165 A26 2.05021 -0.00248 0.00000 -0.00383 -0.00392 2.04629 D1 -3.08599 -0.00143 0.00000 0.01046 0.01047 -3.07551 D2 0.02989 0.00161 0.00000 -0.01173 -0.01175 0.01815 D3 0.13478 0.00659 0.00000 0.02576 0.02578 0.16056 D4 -3.03253 0.00963 0.00000 0.00357 0.00356 -3.02897 D5 -3.06855 0.01453 0.00000 0.01220 0.01207 -3.05648 D6 0.00916 -0.00240 0.00000 -0.07614 -0.07579 -0.06663 D7 1.71000 0.01347 0.00000 0.02806 0.02787 1.73787 D8 0.09845 0.01151 0.00000 0.03407 0.03391 0.13236 D9 -3.10702 -0.00542 0.00000 -0.05427 -0.05394 3.12222 D10 -1.40619 0.01045 0.00000 0.04993 0.04972 -1.35647 D11 1.64534 0.02663 0.00000 0.05519 0.05486 1.70020 D12 -1.55807 0.01028 0.00000 -0.03079 -0.03131 -1.58938 D13 -0.06264 0.00081 0.00000 0.01811 0.01800 -0.04464 D14 -2.04035 0.00120 0.00000 -0.02671 -0.02706 -2.06741 D15 2.14615 0.00080 0.00000 -0.02418 -0.02379 2.12236 D16 0.10897 -0.00043 0.00000 -0.02810 -0.02872 0.08025 D17 2.12576 0.00123 0.00000 -0.01164 -0.01179 2.11397 D18 0.10281 -0.00015 0.00000 -0.02512 -0.02617 0.07664 D19 -2.05471 0.00048 0.00000 -0.00985 -0.01070 -2.06541 D20 -0.06241 0.00096 0.00000 0.01926 0.01864 -0.04377 D21 -1.54425 0.01290 0.00000 -0.02402 -0.02584 -1.57009 D22 1.57078 0.02770 0.00000 0.06744 0.06623 1.63701 D23 1.63477 0.01815 0.00000 0.05759 0.05787 1.69264 D24 -1.48709 0.01386 0.00000 0.06371 0.06400 -1.42309 D25 -3.11233 0.01527 0.00000 0.03294 0.03261 -3.07971 D26 0.04900 0.01099 0.00000 0.03906 0.03874 0.08774 D27 0.05708 -0.00023 0.00000 -0.06313 -0.06308 -0.00600 D28 -3.06477 -0.00452 0.00000 -0.05701 -0.05696 -3.12173 D29 -3.08864 -0.00215 0.00000 -0.01058 -0.01058 -3.09922 D30 0.13660 0.00782 0.00000 0.01514 0.01514 0.15173 D31 0.03295 0.00218 0.00000 -0.01676 -0.01676 0.01620 D32 -3.02500 0.01215 0.00000 0.00896 0.00896 -3.01604 Item Value Threshold Converged? Maximum Force 0.046843 0.000450 NO RMS Force 0.010997 0.000300 NO Maximum Displacement 0.169525 0.001800 NO RMS Displacement 0.042571 0.001200 NO Predicted change in Energy=-2.119249D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.139986 1.396313 -2.043096 2 1 0 2.089317 1.892190 -2.106796 3 1 0 1.109532 0.364912 -2.326067 4 6 0 0.013082 2.064120 -1.725246 5 6 0 -1.244631 1.444192 -1.553660 6 1 0 0.069767 3.124264 -1.548020 7 1 0 -2.117577 2.039570 -1.378034 8 1 0 -1.382977 0.423990 -1.723245 9 6 0 -1.160726 0.395901 0.154960 10 1 0 -2.136105 -0.047117 0.181261 11 1 0 -1.110012 1.433416 0.250097 12 6 0 -0.004504 -0.412249 0.075677 13 6 0 1.243331 0.100087 0.110509 14 1 0 -0.135730 -1.473552 -0.040226 15 1 0 2.115162 -0.516977 0.011398 16 1 0 1.398390 1.134383 0.339327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072931 0.000000 3 H 1.069947 1.827741 0.000000 4 C 1.347927 2.117992 2.109620 0.000000 5 C 2.434798 3.409087 2.702506 1.412655 0.000000 6 H 2.091957 2.430806 3.049671 1.076349 2.133147 7 H 3.386415 4.272092 3.757323 2.158904 1.071146 8 H 2.722693 3.789399 2.565051 2.153836 1.043413 9 C 3.335498 4.232871 3.363112 2.774158 2.006324 10 H 4.214739 5.181728 4.121968 3.565262 2.455337 11 H 3.212881 4.000140 3.564365 2.358200 1.808806 12 C 3.011636 3.802330 2.759244 3.062031 2.763879 13 C 2.515730 2.973847 2.454575 2.956507 3.281163 14 H 3.724925 4.533185 3.186801 3.921296 3.468915 15 H 2.971968 3.208036 2.693095 3.754561 4.193304 16 H 2.410668 2.652389 2.789238 2.654420 3.265722 6 7 8 9 10 6 H 0.000000 7 H 2.447433 0.000000 8 H 3.071262 1.808012 0.000000 9 C 3.443576 2.442803 1.891518 0.000000 10 H 4.232486 2.604997 2.101497 1.071597 0.000000 11 H 2.735702 2.008338 2.233278 1.043102 1.802660 12 C 3.892150 3.548207 2.415699 1.412883 2.165223 13 C 3.643298 4.156087 3.219481 2.422595 3.383380 14 H 4.843096 4.249644 2.826454 2.140926 2.466834 15 H 4.458033 5.136393 4.016389 3.403733 4.280525 16 H 3.047449 4.016306 3.534807 2.669910 3.730090 11 12 13 14 15 11 H 0.000000 12 C 2.158484 0.000000 13 C 2.708408 1.349368 0.000000 14 H 3.079607 1.075647 2.097825 0.000000 15 H 3.776607 2.123225 1.072698 2.446266 0.000000 16 H 2.527739 2.104684 1.070593 3.049411 1.829833 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.294758 -1.149796 0.311394 2 1 0 -1.722569 -2.037620 -0.112784 3 1 0 -0.765811 -1.257700 1.235168 4 6 0 -1.502500 0.065445 -0.233529 5 6 0 -0.900173 1.251791 0.241215 6 1 0 -2.127451 0.143589 -1.106374 7 1 0 -1.166150 2.197453 -0.185792 8 1 0 -0.295201 1.259702 1.091306 9 6 0 1.045716 1.162039 -0.239199 10 1 0 1.410652 2.079277 0.177713 11 1 0 0.378871 1.237986 -1.037705 12 6 0 1.520294 -0.082482 0.232165 13 6 0 1.140290 -1.257635 -0.311349 14 1 0 2.192013 -0.082777 1.072289 15 1 0 1.475744 -2.199570 0.077120 16 1 0 0.566696 -1.276513 -1.215121 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7059170 3.4778893 2.2237753 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6904480272 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.67D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\optimistation_chair_TS_attempt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.000188 0.005693 0.006705 Ang= -1.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724220. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.558418509 A.U. after 12 cycles NFock= 12 Conv=0.81D-08 -V/T= 2.0008 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007501674 -0.000809275 -0.000557246 2 1 -0.000034414 0.000016244 -0.000063015 3 1 0.001065187 0.003395775 -0.005945893 4 6 0.006301606 0.001615372 -0.019083826 5 6 0.000273126 -0.013923548 0.010390161 6 1 0.000408472 -0.000486457 0.002740901 7 1 -0.001845293 0.000117310 -0.005471235 8 1 -0.009757796 -0.009926514 -0.053424361 9 6 -0.001904896 0.009437834 -0.016597633 10 1 -0.000188181 -0.000118609 0.003876768 11 1 0.004751824 0.013016011 0.060434082 12 6 0.011857229 0.001986046 0.017143384 13 6 -0.005737939 0.000678737 0.003613183 14 1 -0.000624093 0.000498005 -0.003409119 15 1 -0.000022294 -0.000124638 -0.000388349 16 1 0.002959135 -0.005372293 0.006742197 ------------------------------------------------------------------- Cartesian Forces: Max 0.060434082 RMS 0.013471240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038336642 RMS 0.009502122 Search for a saddle point. Step number 5 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.35818 -0.00887 0.00275 0.00647 0.01119 Eigenvalues --- 0.01813 0.01987 0.02410 0.03011 0.03331 Eigenvalues --- 0.03955 0.04430 0.05527 0.05918 0.06837 Eigenvalues --- 0.09786 0.10568 0.11762 0.12301 0.12449 Eigenvalues --- 0.14135 0.14519 0.15144 0.16271 0.16935 Eigenvalues --- 0.21013 0.27670 0.34566 0.35095 0.37435 Eigenvalues --- 0.39181 0.39260 0.39972 0.40163 0.40262 Eigenvalues --- 0.40345 0.40491 0.41387 0.48572 0.54938 Eigenvalues --- 0.65824 1.64901 Eigenvectors required to have negative eigenvalues: D19 D14 R3 R13 A19 1 -0.27082 -0.27056 -0.25763 -0.25597 0.24004 A21 A8 R4 A4 R12 1 0.22972 0.22798 0.22499 0.22326 0.21475 RFO step: Lambda0=4.494564838D-04 Lambda=-5.93011792D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.351 Iteration 1 RMS(Cart)= 0.05825173 RMS(Int)= 0.00198344 Iteration 2 RMS(Cart)= 0.00283612 RMS(Int)= 0.00057136 Iteration 3 RMS(Cart)= 0.00000395 RMS(Int)= 0.00057135 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00057135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02755 -0.00002 0.00000 -0.00016 -0.00016 2.02739 R2 2.02191 -0.00173 0.00000 0.00023 0.00023 2.02214 R3 2.54721 -0.00515 0.00000 0.00282 0.00282 2.55004 R4 2.66953 0.00463 0.00000 0.00357 0.00357 2.67310 R5 2.03401 -0.00001 0.00000 -0.00030 -0.00030 2.03371 R6 2.02417 0.00067 0.00000 0.00007 0.00007 2.02424 R7 1.97176 0.00329 0.00000 -0.00300 -0.00318 1.96859 R8 3.41815 0.03834 0.00000 0.14157 0.14155 3.55969 R9 3.57445 0.03366 0.00000 0.12993 0.12999 3.70444 R10 2.02502 0.00032 0.00000 -0.00063 -0.00063 2.02439 R11 1.97118 0.00534 0.00000 -0.00914 -0.00904 1.96213 R12 2.66996 0.00691 0.00000 0.00425 0.00425 2.67422 R13 2.54994 -0.00416 0.00000 0.00201 0.00201 2.55195 R14 2.03268 -0.00005 0.00000 0.00039 0.00039 2.03307 R15 2.02710 0.00009 0.00000 0.00024 0.00024 2.02734 R16 2.02313 -0.00332 0.00000 0.00015 0.00015 2.02328 A1 2.04317 -0.00132 0.00000 -0.00215 -0.00245 2.04072 A2 2.12321 -0.00134 0.00000 0.00206 0.00176 2.12497 A3 2.11315 0.00224 0.00000 -0.00356 -0.00386 2.10929 A4 2.15983 0.00128 0.00000 -0.01966 -0.01969 2.14014 A5 2.07461 -0.00019 0.00000 0.00775 0.00773 2.08234 A6 2.04780 -0.00100 0.00000 0.01141 0.01139 2.05919 A7 2.09621 0.00031 0.00000 0.00888 0.00790 2.10411 A8 2.12631 -0.00320 0.00000 -0.03123 -0.03221 2.09410 A9 1.62830 0.01542 0.00000 -0.02235 -0.02078 1.60753 A10 2.05111 0.00066 0.00000 0.01109 0.00964 2.06076 A11 1.47109 -0.00805 0.00000 -0.00831 -0.00898 1.46211 A12 1.73769 0.00715 0.00000 0.10985 0.10994 1.84763 A13 1.40763 -0.00641 0.00000 -0.10655 -0.10701 1.30061 A14 1.49428 -0.01057 0.00000 -0.00735 -0.00822 1.48607 A15 1.65239 0.00878 0.00000 0.11223 0.11253 1.76492 A16 1.61974 0.01550 0.00000 -0.01406 -0.01272 1.60702 A17 2.04117 0.00008 0.00000 0.01460 0.01302 2.05419 A18 2.10572 -0.00112 0.00000 0.00245 0.00125 2.10696 A19 2.13442 0.00008 0.00000 -0.02289 -0.02474 2.10968 A20 1.48204 -0.00949 0.00000 -0.11419 -0.11422 1.36782 A21 2.13903 0.00975 0.00000 0.00119 0.00111 2.14014 A22 2.06073 -0.00566 0.00000 -0.00303 -0.00310 2.05763 A23 2.08314 -0.00402 0.00000 0.00134 0.00127 2.08441 A24 2.13033 -0.00238 0.00000 -0.00354 -0.00373 2.12661 A25 2.10165 0.00390 0.00000 0.00498 0.00479 2.10644 A26 2.04629 -0.00209 0.00000 -0.00481 -0.00501 2.04128 D1 -3.07551 -0.00120 0.00000 -0.01336 -0.01335 -3.08886 D2 0.01815 0.00118 0.00000 -0.02575 -0.02573 -0.00758 D3 0.16056 0.00437 0.00000 0.03370 0.03368 0.19424 D4 -3.02897 0.00675 0.00000 0.02131 0.02130 -3.00767 D5 -3.05648 0.01244 0.00000 0.02302 0.02281 -3.03367 D6 -0.06663 -0.00509 0.00000 -0.06481 -0.06458 -0.13120 D7 1.73787 0.01285 0.00000 0.04543 0.04540 1.78327 D8 0.13236 0.01008 0.00000 0.03532 0.03511 0.16748 D9 3.12222 -0.00746 0.00000 -0.05252 -0.05227 3.06995 D10 -1.35647 0.01048 0.00000 0.05773 0.05770 -1.29877 D11 1.70020 0.02282 0.00000 0.04572 0.04453 1.74473 D12 -1.58938 0.00570 0.00000 -0.04000 -0.04075 -1.63013 D13 -0.04464 0.00034 0.00000 0.00903 0.00904 -0.03560 D14 -2.06741 -0.00175 0.00000 0.00434 0.00380 -2.06361 D15 2.12236 -0.00072 0.00000 -0.00636 -0.00614 2.11622 D16 0.08025 -0.00009 0.00000 -0.01356 -0.01408 0.06617 D17 2.11397 -0.00084 0.00000 -0.00345 -0.00331 2.11066 D18 0.07664 0.00003 0.00000 -0.01271 -0.01329 0.06334 D19 -2.06541 -0.00302 0.00000 -0.00022 -0.00119 -2.06661 D20 -0.04377 0.00041 0.00000 0.00945 0.00931 -0.03445 D21 -1.57009 0.00785 0.00000 -0.03987 -0.04095 -1.61104 D22 1.63701 0.02458 0.00000 0.06158 0.06059 1.69760 D23 1.69264 0.01633 0.00000 0.04032 0.04034 1.73298 D24 -1.42309 0.01335 0.00000 0.06283 0.06283 -1.36026 D25 -3.07971 0.01318 0.00000 0.02350 0.02326 -3.05645 D26 0.08774 0.01020 0.00000 0.04602 0.04575 0.13349 D27 -0.00600 -0.00411 0.00000 -0.08122 -0.08096 -0.08696 D28 -3.12173 -0.00709 0.00000 -0.05871 -0.05847 3.10298 D29 -3.09922 -0.00109 0.00000 0.00617 0.00620 -3.09302 D30 0.15173 0.00535 0.00000 0.04379 0.04379 0.19553 D31 0.01620 0.00191 0.00000 -0.01668 -0.01669 -0.00049 D32 -3.01604 0.00834 0.00000 0.02094 0.02091 -2.99513 Item Value Threshold Converged? Maximum Force 0.038337 0.000450 NO RMS Force 0.009502 0.000300 NO Maximum Displacement 0.167258 0.001800 NO RMS Displacement 0.058204 0.001200 NO Predicted change in Energy=-2.146273D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.121165 1.344777 -2.049406 2 1 0 2.082928 1.815219 -2.117922 3 1 0 1.050827 0.333613 -2.392403 4 6 0 0.015689 2.036018 -1.701490 5 6 0 -1.249343 1.422735 -1.544923 6 1 0 0.098869 3.085787 -1.479559 7 1 0 -2.123299 2.015357 -1.364829 8 1 0 -1.380474 0.424333 -1.811754 9 6 0 -1.161987 0.420918 0.136336 10 1 0 -2.132130 -0.033115 0.153118 11 1 0 -1.102008 1.438684 0.332947 12 6 0 0.006535 -0.373200 0.055467 13 6 0 1.249138 0.150545 0.128249 14 1 0 -0.113056 -1.428796 -0.114452 15 1 0 2.126737 -0.457242 0.021645 16 1 0 1.396713 1.167809 0.427814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072846 0.000000 3 H 1.070069 1.826398 0.000000 4 C 1.349421 2.120294 2.108804 0.000000 5 C 2.424848 3.403880 2.682385 1.414543 0.000000 6 H 2.097839 2.440971 3.051880 1.076191 2.141889 7 H 3.383027 4.277797 3.736208 2.165418 1.071184 8 H 2.676171 3.744791 2.501321 2.135172 1.041730 9 C 3.292987 4.189895 3.361352 2.715340 1.959056 10 H 4.163367 5.132317 4.092112 3.511980 2.404612 11 H 3.259896 4.036379 3.644642 2.396870 1.883709 12 C 2.936722 3.718092 2.753580 2.981831 2.713643 13 C 2.486916 2.917469 2.535060 2.902473 3.265023 14 H 3.600008 4.399985 3.106408 3.813161 3.386536 15 H 2.923645 3.121497 2.758743 3.693516 4.169696 16 H 2.498772 2.714922 2.961274 2.682340 3.310331 6 7 8 9 10 6 H 0.000000 7 H 2.469214 0.000000 8 H 3.063030 1.811875 0.000000 9 C 3.361904 2.391621 1.960307 0.000000 10 H 4.167798 2.549604 2.152898 1.071264 0.000000 11 H 2.727679 2.063500 2.388765 1.038316 1.805459 12 C 3.785423 3.501234 2.458937 1.415135 2.167736 13 C 3.538900 4.132812 3.279243 2.426250 3.386343 14 H 4.721217 4.179319 2.814475 2.141166 2.469044 15 H 4.349588 5.108704 4.054511 3.405881 4.281952 16 H 3.000185 4.040098 3.644337 2.681371 3.737701 11 12 13 14 15 11 H 0.000000 12 C 2.142145 0.000000 13 C 2.688697 1.350433 0.000000 14 H 3.066045 1.075852 2.099713 0.000000 15 H 3.757158 2.122137 1.072823 2.445222 0.000000 16 H 2.515150 2.108541 1.070674 3.052182 1.827210 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.247050 -1.161634 0.330494 2 1 0 -1.633070 -2.074652 -0.079853 3 1 0 -0.795215 -1.218507 1.298821 4 6 0 -1.460322 0.030490 -0.264730 5 6 0 -0.908367 1.237146 0.225436 6 1 0 -2.026476 0.068967 -1.179157 7 1 0 -1.177487 2.176734 -0.212951 8 1 0 -0.409595 1.247798 1.139939 9 6 0 0.997912 1.183058 -0.222977 10 1 0 1.335306 2.101963 0.212205 11 1 0 0.435855 1.239412 -1.094192 12 6 0 1.474516 -0.060883 0.254586 13 6 0 1.150441 -1.236193 -0.326183 14 1 0 2.082712 -0.059747 1.142028 15 1 0 1.483105 -2.175144 0.072132 16 1 0 0.662093 -1.258736 -1.278732 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6652158 3.6040970 2.2920587 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8317135680 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.62D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\optimistation_chair_TS_attempt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999926 0.001535 0.007148 -0.009718 Ang= 1.39 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724379. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.579199682 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.0009 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010099054 0.005943868 -0.000944233 2 1 0.000196524 -0.000061058 0.000419621 3 1 0.001495672 0.002244855 -0.003157119 4 6 0.011045982 0.001799437 -0.022649000 5 6 0.001091293 -0.021583124 0.022955988 6 1 0.000573487 -0.000829608 0.003001190 7 1 -0.001830630 0.000546886 -0.007065359 8 1 -0.011180026 -0.009087210 -0.051642797 9 6 -0.001038594 0.016125385 -0.029294433 10 1 -0.000292795 -0.000314191 0.005981620 11 1 0.002421883 0.013995505 0.059710477 12 6 0.015250933 -0.001300911 0.019033587 13 6 -0.009972158 -0.004201564 0.004181161 14 1 0.000093815 0.000617447 -0.003566748 15 1 0.000085444 -0.000091762 -0.000410367 16 1 0.002158223 -0.003803953 0.003446413 ------------------------------------------------------------------- Cartesian Forces: Max 0.059710477 RMS 0.014736436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032201009 RMS 0.009065462 Search for a saddle point. Step number 6 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.35307 -0.00087 0.00313 0.01014 0.01191 Eigenvalues --- 0.01829 0.01994 0.02809 0.03054 0.03337 Eigenvalues --- 0.03967 0.04352 0.05474 0.05945 0.06794 Eigenvalues --- 0.09601 0.10477 0.11743 0.12299 0.12430 Eigenvalues --- 0.14111 0.14423 0.15024 0.16283 0.16926 Eigenvalues --- 0.20909 0.27388 0.34247 0.35055 0.37448 Eigenvalues --- 0.39180 0.39260 0.39976 0.40162 0.40255 Eigenvalues --- 0.40344 0.40491 0.41351 0.48546 0.54932 Eigenvalues --- 0.65749 1.63796 Eigenvectors required to have negative eigenvalues: D19 D14 R3 R13 A21 1 -0.27059 -0.26712 -0.25299 -0.25180 0.22835 R4 A19 R12 A4 A8 1 0.22393 0.22093 0.21411 0.21276 0.20623 RFO step: Lambda0=3.919575460D-03 Lambda=-4.65237122D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.352 Iteration 1 RMS(Cart)= 0.09815796 RMS(Int)= 0.00436190 Iteration 2 RMS(Cart)= 0.00725355 RMS(Int)= 0.00096522 Iteration 3 RMS(Cart)= 0.00002148 RMS(Int)= 0.00096511 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00096511 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02739 0.00012 0.00000 0.00003 0.00003 2.02742 R2 2.02214 -0.00121 0.00000 0.00044 0.00044 2.02258 R3 2.55004 -0.01010 0.00000 0.01206 0.01206 2.56209 R4 2.67310 0.00940 0.00000 -0.00689 -0.00689 2.66621 R5 2.03371 -0.00015 0.00000 0.00072 0.00072 2.03442 R6 2.02424 0.00061 0.00000 0.00043 0.00043 2.02467 R7 1.96859 0.00564 0.00000 -0.00154 -0.00207 1.96651 R8 3.55969 0.03220 0.00000 0.16482 0.16474 3.72443 R9 3.70444 0.02756 0.00000 0.09803 0.09816 3.80261 R10 2.02439 0.00049 0.00000 -0.00002 -0.00002 2.02437 R11 1.96213 0.00858 0.00000 0.00693 0.00735 1.96949 R12 2.67422 0.00992 0.00000 -0.00658 -0.00658 2.66763 R13 2.55195 -0.00986 0.00000 0.01212 0.01212 2.56406 R14 2.03307 -0.00005 0.00000 -0.00135 -0.00135 2.03171 R15 2.02734 0.00016 0.00000 -0.00076 -0.00076 2.02658 R16 2.02328 -0.00235 0.00000 0.00205 0.00205 2.02533 A1 2.04072 -0.00130 0.00000 -0.00516 -0.00571 2.03501 A2 2.12497 -0.00124 0.00000 -0.00400 -0.00453 2.12044 A3 2.10929 0.00226 0.00000 0.00189 0.00136 2.11065 A4 2.14014 0.00661 0.00000 0.00089 0.00048 2.14062 A5 2.08234 -0.00298 0.00000 0.00084 0.00042 2.08276 A6 2.05919 -0.00356 0.00000 -0.00446 -0.00487 2.05432 A7 2.10411 -0.00371 0.00000 0.00292 0.00175 2.10586 A8 2.09410 0.00098 0.00000 -0.03143 -0.03287 2.06123 A9 1.60753 0.01358 0.00000 -0.00032 0.00090 1.60843 A10 2.06076 -0.00125 0.00000 0.00818 0.00638 2.06714 A11 1.46211 -0.00686 0.00000 0.00349 0.00302 1.46512 A12 1.84763 0.00901 0.00000 0.08630 0.08616 1.93378 A13 1.30061 -0.00815 0.00000 -0.08449 -0.08587 1.21474 A14 1.48607 -0.00858 0.00000 -0.01142 -0.01346 1.47261 A15 1.76492 0.01034 0.00000 0.11691 0.11810 1.88302 A16 1.60702 0.01345 0.00000 0.00123 0.00477 1.61179 A17 2.05419 -0.00150 0.00000 0.02738 0.02506 2.07925 A18 2.10696 -0.00443 0.00000 0.01819 0.01661 2.12357 A19 2.10968 0.00316 0.00000 -0.06249 -0.06470 2.04498 A20 1.36782 -0.01121 0.00000 -0.11896 -0.11858 1.24924 A21 2.14014 0.00987 0.00000 -0.04494 -0.04499 2.09515 A22 2.05763 -0.00510 0.00000 0.02670 0.02664 2.08428 A23 2.08441 -0.00468 0.00000 0.01746 0.01741 2.10182 A24 2.12661 -0.00172 0.00000 0.00765 0.00654 2.13315 A25 2.10644 0.00290 0.00000 -0.01685 -0.01796 2.08848 A26 2.04128 -0.00158 0.00000 -0.00170 -0.00284 2.03844 D1 -3.08886 -0.00029 0.00000 0.01989 0.01997 -3.06889 D2 -0.00758 0.00122 0.00000 -0.03472 -0.03472 -0.04230 D3 0.19424 0.00226 0.00000 0.08274 0.08273 0.27697 D4 -3.00767 0.00377 0.00000 0.02813 0.02805 -2.97963 D5 -3.03367 0.01158 0.00000 -0.00964 -0.00978 -3.04345 D6 -0.13120 -0.00794 0.00000 -0.10737 -0.10675 -0.23795 D7 1.78327 0.01144 0.00000 -0.01342 -0.01378 1.76949 D8 0.16748 0.01007 0.00000 0.04412 0.04389 0.21137 D9 3.06995 -0.00944 0.00000 -0.05362 -0.05307 3.01687 D10 -1.29877 0.00994 0.00000 0.04033 0.03990 -1.25887 D11 1.74473 0.02280 0.00000 0.04102 0.04011 1.78484 D12 -1.63013 0.00342 0.00000 -0.05485 -0.05514 -1.68526 D13 -0.03560 -0.00012 0.00000 -0.00172 -0.00141 -0.03701 D14 -2.06361 -0.00747 0.00000 0.01923 0.01835 -2.04526 D15 2.11622 -0.00246 0.00000 0.01634 0.01674 2.13296 D16 0.06617 0.00043 0.00000 0.00479 0.00446 0.07063 D17 2.11066 -0.00251 0.00000 0.03225 0.03213 2.14279 D18 0.06334 0.00047 0.00000 0.00568 0.00544 0.06878 D19 -2.06661 -0.00793 0.00000 0.05051 0.04854 -2.01806 D20 -0.03445 -0.00005 0.00000 -0.00150 -0.00141 -0.03586 D21 -1.61104 0.00465 0.00000 -0.05538 -0.05762 -1.66866 D22 1.69760 0.02365 0.00000 0.05602 0.05308 1.75068 D23 1.73298 0.01398 0.00000 0.05625 0.05610 1.78908 D24 -1.36026 0.01197 0.00000 0.07443 0.07432 -1.28594 D25 -3.05645 0.01202 0.00000 0.04352 0.04305 -3.01341 D26 0.13349 0.01001 0.00000 0.06171 0.06127 0.19475 D27 -0.08696 -0.00724 0.00000 -0.07069 -0.07012 -0.15708 D28 3.10298 -0.00926 0.00000 -0.05250 -0.05190 3.05108 D29 -3.09302 -0.00059 0.00000 -0.02877 -0.02869 -3.12171 D30 0.19553 0.00283 0.00000 0.06130 0.06116 0.25669 D31 -0.00049 0.00145 0.00000 -0.04702 -0.04688 -0.04737 D32 -2.99513 0.00487 0.00000 0.04306 0.04297 -2.95215 Item Value Threshold Converged? Maximum Force 0.032201 0.000450 NO RMS Force 0.009065 0.000300 NO Maximum Displacement 0.319184 0.001800 NO RMS Displacement 0.097272 0.001200 NO Predicted change in Energy=-1.795938D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.105136 1.242987 -2.058121 2 1 0 2.085422 1.674392 -2.121076 3 1 0 0.985271 0.263244 -2.471985 4 6 0 0.028583 1.981330 -1.691955 5 6 0 -1.254819 1.421575 -1.518220 6 1 0 0.164991 3.014246 -1.420882 7 1 0 -2.100847 2.047093 -1.316028 8 1 0 -1.424090 0.461359 -1.881880 9 6 0 -1.161266 0.419791 0.112702 10 1 0 -2.128730 -0.040049 0.124653 11 1 0 -1.062839 1.403292 0.443207 12 6 0 0.020823 -0.343481 -0.000603 13 6 0 1.231154 0.254207 0.136848 14 1 0 -0.045881 -1.385472 -0.256973 15 1 0 2.151104 -0.288337 0.039785 16 1 0 1.292293 1.237264 0.559368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072862 0.000000 3 H 1.070303 1.823406 0.000000 4 C 1.355800 2.123426 2.115542 0.000000 5 C 2.427505 3.403610 2.696183 1.410898 0.000000 6 H 2.104116 2.444081 3.057072 1.076570 2.135869 7 H 3.387568 4.279235 3.747330 2.163359 1.071409 8 H 2.653110 3.720933 2.488473 2.111077 1.040633 9 C 3.244488 4.135791 3.363441 2.666633 1.916306 10 H 4.107137 5.073626 4.065897 3.469876 2.366241 11 H 3.313979 4.069470 3.740696 2.466627 1.970884 12 C 2.815315 3.582009 2.721397 2.874975 2.654401 13 C 2.410696 2.800879 2.620410 2.788127 3.206565 14 H 3.387886 4.168945 2.947510 3.660612 3.306326 15 H 2.800037 2.919921 2.823543 3.557444 4.117219 16 H 2.624177 2.829295 3.198761 2.686830 3.292130 6 7 8 9 10 6 H 0.000000 7 H 2.465848 0.000000 8 H 3.042192 1.814591 0.000000 9 C 3.292725 2.360550 2.012252 0.000000 10 H 4.120504 2.536238 2.184971 1.071253 0.000000 11 H 2.752739 2.141693 2.534516 1.042207 1.822315 12 C 3.648604 3.456396 2.504944 1.411650 2.174474 13 C 3.343807 4.053088 3.341930 2.398265 3.372767 14 H 4.555949 4.138477 2.819675 2.154001 2.508797 15 H 4.121316 5.037018 4.127572 3.388002 4.287870 16 H 2.889613 3.960598 3.733692 2.624448 3.677486 11 12 13 14 15 11 H 0.000000 12 C 2.102976 0.000000 13 C 2.583922 1.356844 0.000000 14 H 3.049863 1.075137 2.115292 0.000000 15 H 3.654284 2.131378 1.072420 2.473563 0.000000 16 H 2.363833 2.104510 1.071756 3.055465 1.826193 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.229741 -1.119678 0.364928 2 1 0 -1.600773 -2.042903 -0.036348 3 1 0 -0.884432 -1.141808 1.377756 4 6 0 -1.404420 0.056604 -0.286256 5 6 0 -0.853770 1.270995 0.174907 6 1 0 -1.892346 0.060785 -1.245900 7 1 0 -1.085025 2.196080 -0.313617 8 1 0 -0.481995 1.302980 1.146337 9 6 0 1.025948 1.148539 -0.177073 10 1 0 1.377236 2.052794 0.277351 11 1 0 0.616681 1.187728 -1.134758 12 6 0 1.402054 -0.121267 0.311696 13 6 0 1.061599 -1.241339 -0.374274 14 1 0 1.904298 -0.194810 1.259463 15 1 0 1.313517 -2.223856 -0.026019 16 1 0 0.722824 -1.160121 -1.387830 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6346707 3.8019626 2.4057605 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8486438300 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.31D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\optimistation_chair_TS_attempt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999825 -0.000646 0.010374 0.015540 Ang= -2.14 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724562. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.594278838 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0009 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013960872 0.015495132 0.000402176 2 1 0.000169361 0.000254749 -0.000283287 3 1 0.001486609 0.000010990 0.000615412 4 6 0.016185034 0.006112833 -0.024338597 5 6 0.002191022 -0.025172155 0.026236841 6 1 0.001706107 -0.001158652 0.002373323 7 1 -0.001917332 0.000829024 -0.007446703 8 1 -0.014476101 -0.008271227 -0.047528724 9 6 0.000380618 0.023456349 -0.033876873 10 1 -0.000098650 -0.000228866 0.007160234 11 1 -0.002696017 0.008469254 0.052898972 12 6 0.021424878 -0.003424857 0.026037549 13 6 -0.014221851 -0.016134354 0.004405253 14 1 0.000439222 0.001188165 -0.003782549 15 1 0.000323323 -0.000172267 -0.001215442 16 1 0.003064649 -0.001254118 -0.001657586 ------------------------------------------------------------------- Cartesian Forces: Max 0.052898972 RMS 0.015513186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026634368 RMS 0.010603110 Search for a saddle point. Step number 7 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.33537 0.00215 0.00755 0.01022 0.01805 Eigenvalues --- 0.01847 0.02231 0.02859 0.03267 0.03903 Eigenvalues --- 0.04164 0.04760 0.05445 0.06376 0.06776 Eigenvalues --- 0.09383 0.10361 0.11906 0.12298 0.12708 Eigenvalues --- 0.14258 0.14537 0.14992 0.16625 0.17082 Eigenvalues --- 0.20917 0.27087 0.33922 0.35013 0.37629 Eigenvalues --- 0.39183 0.39260 0.39983 0.40161 0.40252 Eigenvalues --- 0.40344 0.40491 0.41322 0.48517 0.54927 Eigenvalues --- 0.65693 1.62503 Eigenvectors required to have negative eigenvalues: D14 R3 R13 D19 R4 1 0.25255 0.23908 0.23794 0.23583 -0.21474 D11 D22 A4 R12 A21 1 -0.21287 -0.21220 -0.21182 -0.20533 -0.19168 RFO step: Lambda0=1.563321421D-02 Lambda=-1.71742443D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.665 Iteration 1 RMS(Cart)= 0.10956335 RMS(Int)= 0.00586876 Iteration 2 RMS(Cart)= 0.00905134 RMS(Int)= 0.00081121 Iteration 3 RMS(Cart)= 0.00007310 RMS(Int)= 0.00080953 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00080953 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02742 0.00027 0.00000 -0.00144 -0.00144 2.02597 R2 2.02258 -0.00041 0.00000 0.00478 0.00478 2.02736 R3 2.56209 -0.01855 0.00000 0.03469 0.03469 2.59678 R4 2.66621 0.01591 0.00000 -0.03537 -0.03537 2.63084 R5 2.03442 -0.00030 0.00000 -0.00393 -0.00393 2.03049 R6 2.02467 0.00059 0.00000 0.00231 0.00231 2.02698 R7 1.96651 0.01162 0.00000 0.02367 0.02389 1.99040 R8 3.72443 0.02622 0.00000 0.13887 0.13895 3.86339 R9 3.80261 0.02425 0.00000 0.20444 0.20433 4.00694 R10 2.02437 0.00027 0.00000 0.00312 0.00312 2.02750 R11 1.96949 0.01059 0.00000 -0.00297 -0.00314 1.96634 R12 2.66763 0.01803 0.00000 -0.03294 -0.03294 2.63470 R13 2.56406 -0.01724 0.00000 0.03185 0.03185 2.59591 R14 2.03171 -0.00028 0.00000 0.00107 0.00107 2.03278 R15 2.02658 0.00047 0.00000 0.00038 0.00038 2.02696 R16 2.02533 -0.00163 0.00000 0.00318 0.00318 2.02850 A1 2.03501 -0.00089 0.00000 -0.00224 -0.00584 2.02917 A2 2.12044 -0.00104 0.00000 0.01040 0.00702 2.12746 A3 2.11065 0.00201 0.00000 -0.03460 -0.03800 2.07265 A4 2.14062 0.01130 0.00000 -0.08619 -0.08625 2.05437 A5 2.08276 -0.00665 0.00000 0.02439 0.02435 2.10711 A6 2.05432 -0.00450 0.00000 0.05985 0.05976 2.11408 A7 2.10586 -0.01151 0.00000 0.04916 0.04911 2.15497 A8 2.06123 0.01118 0.00000 -0.05256 -0.05221 2.00902 A9 1.60843 0.01353 0.00000 -0.01127 -0.01090 1.59752 A10 2.06714 -0.00549 0.00000 0.00579 0.00561 2.07275 A11 1.46512 -0.00474 0.00000 -0.01302 -0.01259 1.45253 A12 1.93378 0.00519 0.00000 0.03116 0.03095 1.96473 A13 1.21474 -0.00564 0.00000 -0.03353 -0.03328 1.18146 A14 1.47261 -0.00615 0.00000 0.02638 0.02671 1.49931 A15 1.88302 0.00697 0.00000 0.00191 0.00186 1.88488 A16 1.61179 0.01423 0.00000 -0.00253 -0.00282 1.60897 A17 2.07925 -0.00640 0.00000 -0.01877 -0.01882 2.06043 A18 2.12357 -0.01295 0.00000 0.00485 0.00470 2.12827 A19 2.04498 0.01415 0.00000 0.00663 0.00651 2.05149 A20 1.24924 -0.00664 0.00000 -0.00158 -0.00192 1.24732 A21 2.09515 0.02189 0.00000 0.01974 0.01861 2.11376 A22 2.08428 -0.01075 0.00000 -0.01447 -0.01559 2.06868 A23 2.10182 -0.01110 0.00000 -0.01044 -0.01158 2.09024 A24 2.13315 -0.00229 0.00000 -0.01462 -0.01578 2.11737 A25 2.08848 0.00468 0.00000 0.00865 0.00749 2.09597 A26 2.03844 -0.00194 0.00000 -0.01226 -0.01348 2.02496 D1 -3.06889 -0.00081 0.00000 -0.06801 -0.06765 -3.13654 D2 -0.04230 0.00044 0.00000 -0.08423 -0.08353 -0.12583 D3 0.27697 -0.00124 0.00000 0.08864 0.08794 0.36491 D4 -2.97963 0.00001 0.00000 0.07242 0.07206 -2.90757 D5 -3.04345 0.01046 0.00000 -0.00584 -0.00617 -3.04962 D6 -0.23795 -0.00983 0.00000 0.00269 0.00230 -0.23565 D7 1.76949 0.00771 0.00000 0.01704 0.01742 1.78691 D8 0.21137 0.00938 0.00000 0.01214 0.01204 0.22341 D9 3.01687 -0.01090 0.00000 0.02067 0.02050 3.03737 D10 -1.25887 0.00663 0.00000 0.03502 0.03562 -1.22325 D11 1.78484 0.02523 0.00000 -0.03693 -0.03709 1.74775 D12 -1.68526 0.00413 0.00000 -0.01975 -0.01977 -1.70504 D13 -0.03701 -0.00097 0.00000 -0.01524 -0.01477 -0.05177 D14 -2.04526 -0.01815 0.00000 0.08695 0.08735 -1.95791 D15 2.13296 -0.00530 0.00000 0.03612 0.03626 2.16922 D16 0.07063 0.00194 0.00000 0.03219 0.03246 0.10309 D17 2.14279 -0.00627 0.00000 0.01892 0.01901 2.16180 D18 0.06878 0.00194 0.00000 0.03026 0.03010 0.09888 D19 -2.01806 -0.02049 0.00000 0.02369 0.02378 -1.99429 D20 -0.03586 -0.00097 0.00000 -0.01442 -0.01379 -0.04965 D21 -1.66866 0.00466 0.00000 -0.04045 -0.03991 -1.70857 D22 1.75068 0.02663 0.00000 -0.01340 -0.01319 1.73748 D23 1.78908 0.00864 0.00000 -0.08143 -0.08154 1.70754 D24 -1.28594 0.00832 0.00000 0.00774 0.00749 -1.27845 D25 -3.01341 0.01036 0.00000 -0.05206 -0.05189 -3.06530 D26 0.19475 0.01004 0.00000 0.03711 0.03714 0.23189 D27 -0.15708 -0.01094 0.00000 -0.08382 -0.08367 -0.24076 D28 3.05108 -0.01126 0.00000 0.00534 0.00536 3.05644 D29 -3.12171 0.00101 0.00000 0.06189 0.06208 -3.05963 D30 0.25669 -0.00101 0.00000 0.15537 0.15523 0.41191 D31 -0.04737 0.00136 0.00000 -0.02832 -0.02818 -0.07554 D32 -2.95215 -0.00065 0.00000 0.06515 0.06497 -2.88718 Item Value Threshold Converged? Maximum Force 0.026634 0.000450 NO RMS Force 0.010603 0.000300 NO Maximum Displacement 0.423357 0.001800 NO RMS Displacement 0.110351 0.001200 NO Predicted change in Energy=-1.922665D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.054028 1.123975 -2.002287 2 1 0 2.072202 1.450362 -2.080959 3 1 0 0.801152 0.225860 -2.531830 4 6 0 0.044296 1.978631 -1.630379 5 6 0 -1.245480 1.460721 -1.550285 6 1 0 0.264317 2.975602 -1.295468 7 1 0 -2.112191 2.059970 -1.349662 8 1 0 -1.375370 0.514216 -1.993729 9 6 0 -1.165212 0.394090 0.112789 10 1 0 -2.108473 -0.117024 0.100613 11 1 0 -1.138921 1.363867 0.489053 12 6 0 0.045415 -0.289254 0.006598 13 6 0 1.245078 0.371431 0.113120 14 1 0 0.028611 -1.318797 -0.304678 15 1 0 2.176989 -0.136581 -0.041725 16 1 0 1.299862 1.306372 0.637667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072099 0.000000 3 H 1.072834 1.821608 0.000000 4 C 1.374159 2.143478 2.111316 0.000000 5 C 2.367581 3.359872 2.583992 1.392181 0.000000 6 H 2.133485 2.492349 3.062330 1.074488 2.153900 7 H 3.365553 4.291336 3.639925 2.176201 1.072631 8 H 2.504766 3.573476 2.260520 2.071711 1.053274 9 C 3.151398 4.050814 3.299834 2.648078 1.977362 10 H 3.995457 4.969305 3.938685 3.467350 2.441209 11 H 3.327664 4.113849 3.766255 2.503983 2.044416 12 C 2.655209 3.389988 2.698165 2.796962 2.674455 13 C 2.253390 2.581125 2.685892 2.657962 3.186903 14 H 3.146504 3.872941 2.818330 3.553978 3.301600 15 H 2.587246 2.586086 2.867911 3.397988 4.066992 16 H 2.657642 2.829871 3.385547 2.678136 3.360019 6 7 8 9 10 6 H 0.000000 7 H 2.547373 0.000000 8 H 3.038843 1.829504 0.000000 9 C 3.269701 2.410537 2.120381 0.000000 10 H 4.140472 2.615839 2.306983 1.072906 0.000000 11 H 2.784112 2.193783 2.634772 1.040545 1.812168 12 C 3.521729 3.466058 2.581762 1.394221 2.162807 13 C 3.118929 4.032636 3.365404 2.410397 3.388960 14 H 4.413511 4.134137 2.860767 2.129196 2.485085 15 H 3.862106 4.993256 4.105254 3.387595 4.287870 16 H 2.756028 4.019887 3.835183 2.680363 3.732457 11 12 13 14 15 11 H 0.000000 12 C 2.090030 0.000000 13 C 2.609542 1.373697 0.000000 14 H 3.031473 1.075701 2.123962 0.000000 15 H 3.678088 2.137582 1.072619 2.466234 0.000000 16 H 2.443984 2.125538 1.073437 3.065225 1.820175 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.921029 -1.248590 0.418644 2 1 0 -1.058340 -2.264584 0.105119 3 1 0 -0.760849 -1.093124 1.467998 4 6 0 -1.337354 -0.188789 -0.350648 5 6 0 -1.109606 1.094735 0.138089 6 1 0 -1.711463 -0.346048 -1.345554 7 1 0 -1.467309 1.983519 -0.344247 8 1 0 -0.837374 1.144225 1.154370 9 6 0 0.837064 1.307289 -0.136243 10 1 0 1.037586 2.233482 0.366832 11 1 0 0.485871 1.347999 -1.114885 12 6 0 1.365658 0.096480 0.309159 13 6 0 1.171429 -1.065480 -0.397359 14 1 0 1.805598 0.057815 1.290021 15 1 0 1.512127 -2.010362 -0.021018 16 1 0 0.957186 -1.026792 -1.448488 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6287707 3.9848072 2.5192773 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.6689965988 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.07D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\optimistation_chair_TS_attempt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996367 0.004699 0.006959 -0.084753 Ang= 9.77 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724661. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.590286930 A.U. after 14 cycles NFock= 14 Conv=0.30D-08 -V/T= 2.0009 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004162652 0.027434453 0.008559026 2 1 0.000442055 0.001422984 -0.001427735 3 1 0.003577335 -0.003043846 0.005719874 4 6 0.009759638 0.004135283 -0.035212955 5 6 0.002525514 -0.018968975 0.015502551 6 1 0.000459163 -0.001671006 0.002596861 7 1 0.000688936 0.000788197 -0.004846455 8 1 -0.014309724 -0.000527233 -0.031515829 9 6 0.003907357 0.008847271 -0.018804738 10 1 0.000876199 -0.000053049 0.002918594 11 1 -0.004829747 0.011036058 0.043226131 12 6 0.011500099 -0.009429944 0.025854799 13 6 -0.013407632 -0.020441044 -0.007002712 14 1 0.001861255 0.001146445 -0.002714295 15 1 0.000203849 -0.002186886 0.003446874 16 1 0.000908355 0.001511295 -0.006299991 ------------------------------------------------------------------- Cartesian Forces: Max 0.043226131 RMS 0.013047775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039656156 RMS 0.014455972 Search for a saddle point. Step number 8 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.27276 -0.03146 0.00236 0.01060 0.01767 Eigenvalues --- 0.01859 0.02298 0.02851 0.03102 0.03761 Eigenvalues --- 0.04233 0.04453 0.05428 0.06313 0.06769 Eigenvalues --- 0.09323 0.10342 0.12040 0.12296 0.12975 Eigenvalues --- 0.14232 0.14630 0.15707 0.16805 0.20205 Eigenvalues --- 0.24016 0.27907 0.33809 0.35386 0.39124 Eigenvalues --- 0.39199 0.39514 0.40009 0.40167 0.40344 Eigenvalues --- 0.40464 0.40687 0.41313 0.48505 0.54953 Eigenvalues --- 0.65804 1.62226 Eigenvectors required to have negative eigenvalues: D27 A12 A13 D19 A21 1 0.27840 -0.22250 0.21987 0.21877 -0.21664 D22 R13 R3 A20 A15 1 -0.21469 0.21319 0.21119 0.20060 -0.19709 RFO step: Lambda0=2.541842319D-02 Lambda=-3.89072909D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.532 Iteration 1 RMS(Cart)= 0.07915064 RMS(Int)= 0.00366187 Iteration 2 RMS(Cart)= 0.00691267 RMS(Int)= 0.00117477 Iteration 3 RMS(Cart)= 0.00001675 RMS(Int)= 0.00117469 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00117469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02597 0.00096 0.00000 0.00044 0.00044 2.02641 R2 2.02736 -0.00112 0.00000 0.00272 0.00272 2.03009 R3 2.59678 -0.01964 0.00000 0.02923 0.02923 2.62602 R4 2.63084 0.02099 0.00000 -0.04312 -0.04312 2.58772 R5 2.03049 -0.00065 0.00000 0.00008 0.00008 2.03056 R6 2.02698 -0.00102 0.00000 0.00040 0.00040 2.02737 R7 1.99040 0.01254 0.00000 0.00282 0.00264 1.99304 R8 3.86339 0.02354 0.00000 0.12531 0.12514 3.98853 R9 4.00694 0.01744 0.00000 0.12565 0.12592 4.13286 R10 2.02750 -0.00078 0.00000 0.00265 0.00265 2.03015 R11 1.96634 0.02181 0.00000 0.02416 0.02412 1.99046 R12 2.63470 0.01432 0.00000 -0.04722 -0.04722 2.58748 R13 2.59591 -0.02166 0.00000 0.02803 0.02803 2.62394 R14 2.03278 -0.00034 0.00000 -0.00080 -0.00080 2.03198 R15 2.02696 0.00072 0.00000 -0.00116 -0.00116 2.02580 R16 2.02850 -0.00172 0.00000 0.00265 0.00265 2.03115 A1 2.02917 -0.00174 0.00000 -0.00965 -0.01172 2.01745 A2 2.12746 -0.00325 0.00000 -0.02031 -0.02216 2.10530 A3 2.07265 0.00648 0.00000 -0.00510 -0.00697 2.06568 A4 2.05437 0.03966 0.00000 0.03688 0.03633 2.09070 A5 2.10711 -0.02074 0.00000 -0.02808 -0.02861 2.07850 A6 2.11408 -0.01908 0.00000 -0.01618 -0.01676 2.09732 A7 2.15497 -0.02613 0.00000 -0.00342 -0.00433 2.15064 A8 2.00902 0.03337 0.00000 0.05326 0.05225 2.06127 A9 1.59752 0.01108 0.00000 -0.00209 0.00017 1.59769 A10 2.07275 -0.01220 0.00000 -0.02492 -0.02650 2.04626 A11 1.45253 -0.00003 0.00000 0.01476 0.01353 1.46605 A12 1.96473 -0.00437 0.00000 -0.09740 -0.09745 1.86728 A13 1.18146 0.00595 0.00000 0.09652 0.09580 1.27726 A14 1.49931 -0.00021 0.00000 0.01828 0.01678 1.51609 A15 1.88488 -0.00386 0.00000 -0.10131 -0.10077 1.78411 A16 1.60897 0.00967 0.00000 -0.01612 -0.01352 1.59545 A17 2.06043 -0.01202 0.00000 -0.03048 -0.03220 2.02823 A18 2.12827 -0.02376 0.00000 0.00725 0.00594 2.13421 A19 2.05149 0.03212 0.00000 0.05304 0.05064 2.10213 A20 1.24732 0.00197 0.00000 0.09696 0.09579 1.34310 A21 2.11376 0.02529 0.00000 -0.01251 -0.01301 2.10075 A22 2.06868 -0.01005 0.00000 0.01351 0.01295 2.08163 A23 2.09024 -0.01534 0.00000 -0.00888 -0.00933 2.08091 A24 2.11737 -0.00282 0.00000 -0.01029 -0.01353 2.10384 A25 2.09597 0.00393 0.00000 -0.03069 -0.03395 2.06202 A26 2.02496 -0.00053 0.00000 -0.00069 -0.00432 2.02065 D1 -3.13654 0.00018 0.00000 -0.00947 -0.00921 3.13743 D2 -0.12583 -0.00250 0.00000 -0.07364 -0.07310 -0.19894 D3 0.36491 -0.00436 0.00000 0.10520 0.10467 0.46958 D4 -2.90757 -0.00703 0.00000 0.04104 0.04078 -2.86679 D5 -3.04962 0.00406 0.00000 -0.08808 -0.08844 -3.13806 D6 -0.23565 -0.01423 0.00000 -0.00673 -0.00617 -0.24182 D7 1.78691 -0.00469 0.00000 -0.10459 -0.10497 1.68195 D8 0.22341 0.00685 0.00000 -0.02273 -0.02297 0.20043 D9 3.03737 -0.01144 0.00000 0.05862 0.05930 3.09667 D10 -1.22325 -0.00190 0.00000 -0.03924 -0.03950 -1.26275 D11 1.74775 0.02714 0.00000 -0.05677 -0.05816 1.68959 D12 -1.70504 0.00643 0.00000 0.02389 0.02245 -1.68259 D13 -0.05177 -0.00181 0.00000 -0.02645 -0.02569 -0.07746 D14 -1.95791 -0.03827 0.00000 0.02187 0.02099 -1.93692 D15 2.16922 -0.01055 0.00000 0.02575 0.02594 2.19515 D16 0.10309 0.00310 0.00000 0.05552 0.05546 0.15854 D17 2.16180 -0.01008 0.00000 0.01784 0.01771 2.17951 D18 0.09888 0.00303 0.00000 0.05339 0.05345 0.15233 D19 -1.99429 -0.03449 0.00000 0.02610 0.02436 -1.96993 D20 -0.04965 -0.00162 0.00000 -0.02555 -0.02492 -0.07457 D21 -1.70857 0.00530 0.00000 0.02112 0.01892 -1.68965 D22 1.73748 0.02214 0.00000 -0.08272 -0.08406 1.65343 D23 1.70754 -0.00345 0.00000 -0.10313 -0.10361 1.60394 D24 -1.27845 -0.00119 0.00000 -0.04438 -0.04460 -1.32304 D25 -3.06530 0.00231 0.00000 -0.09162 -0.09228 3.12560 D26 0.23189 0.00457 0.00000 -0.03287 -0.03328 0.19862 D27 -0.24076 -0.01252 0.00000 0.01000 0.01075 -0.23000 D28 3.05644 -0.01026 0.00000 0.06875 0.06976 3.12620 D29 -3.05963 -0.00239 0.00000 -0.00883 -0.00836 -3.06800 D30 0.41191 -0.00439 0.00000 0.13998 0.13903 0.55095 D31 -0.07554 -0.00415 0.00000 -0.06633 -0.06539 -0.14093 D32 -2.88718 -0.00615 0.00000 0.08247 0.08201 -2.80517 Item Value Threshold Converged? Maximum Force 0.039656 0.000450 NO RMS Force 0.014456 0.000300 NO Maximum Displacement 0.257037 0.001800 NO RMS Displacement 0.079009 0.001200 NO Predicted change in Energy=-5.898201D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.097410 1.142272 -1.922596 2 1 0 2.098609 1.522475 -1.976841 3 1 0 0.912557 0.241135 -2.477436 4 6 0 0.028832 1.995123 -1.673893 5 6 0 -1.243281 1.491949 -1.613048 6 1 0 0.227194 3.001766 -1.354623 7 1 0 -2.107624 2.099881 -1.427799 8 1 0 -1.408679 0.514557 -1.973163 9 6 0 -1.157261 0.356511 0.193596 10 1 0 -2.109972 -0.139728 0.208660 11 1 0 -1.154138 1.366666 0.491982 12 6 0 0.020200 -0.325541 0.041287 13 6 0 1.228249 0.358236 0.008506 14 1 0 -0.005525 -1.360231 -0.250222 15 1 0 2.145326 -0.164716 -0.177743 16 1 0 1.314406 1.263089 0.582172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072332 0.000000 3 H 1.074275 1.816356 0.000000 4 C 1.389628 2.144563 2.122057 0.000000 5 C 2.386824 3.361772 2.638056 1.369364 0.000000 6 H 2.130161 2.465290 3.058025 1.074528 2.123353 7 H 3.381432 4.281033 3.698400 2.153133 1.072841 8 H 2.584002 3.649244 2.391063 2.085204 1.054673 9 C 3.190491 4.083009 3.381104 2.753068 2.135552 10 H 4.058704 5.025086 4.061507 3.560348 2.594637 11 H 3.309079 4.086530 3.788863 2.546643 2.110637 12 C 2.678003 3.436247 2.731554 2.885723 2.763418 13 C 2.088297 2.460606 2.508641 2.635994 3.165944 14 H 3.205592 3.964667 2.892702 3.645054 3.394740 15 H 2.418854 2.466890 2.640648 3.373857 4.035752 16 H 2.517051 2.689015 3.250704 2.697851 3.378332 6 7 8 9 10 6 H 0.000000 7 H 2.504021 0.000000 8 H 3.040539 1.816370 0.000000 9 C 3.363193 2.563484 2.187015 0.000000 10 H 4.216062 2.773779 2.383328 1.074308 0.000000 11 H 2.826937 2.265457 2.620653 1.053308 1.806409 12 C 3.614192 3.545210 2.608729 1.369235 2.144800 13 C 3.138229 4.027945 3.302247 2.392680 3.381086 14 H 4.505649 4.216382 2.907265 2.114396 2.475660 15 H 3.884699 4.977813 4.039294 3.364023 4.272879 16 H 2.820674 4.055920 3.808573 2.661205 3.719377 11 12 13 14 15 11 H 0.000000 12 C 2.108497 0.000000 13 C 2.631814 1.388527 0.000000 14 H 3.050597 1.075278 2.131259 0.000000 15 H 3.698666 2.142429 1.072007 2.461843 0.000000 16 H 2.472361 2.119262 1.074838 3.052361 1.818386 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.064892 -1.112647 0.364488 2 1 0 -1.400840 -2.062008 -0.003954 3 1 0 -0.870298 -1.067014 1.420006 4 6 0 -1.402312 0.062601 -0.295819 5 6 0 -0.968098 1.266003 0.192486 6 1 0 -1.843198 0.004145 -1.273987 7 1 0 -1.198340 2.205904 -0.270722 8 1 0 -0.578508 1.293204 1.172187 9 6 0 1.130020 1.136937 -0.184112 10 1 0 1.511998 2.022179 0.289785 11 1 0 0.679502 1.271370 -1.126672 12 6 0 1.420901 -0.120618 0.272777 13 6 0 0.890041 -1.237231 -0.359182 14 1 0 1.893833 -0.235255 1.231638 15 1 0 1.060720 -2.219190 0.035563 16 1 0 0.711173 -1.183601 -1.417675 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6655382 3.9027842 2.4543256 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7332864132 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.56D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\optimistation_chair_TS_attempt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996198 -0.003576 -0.013061 0.086053 Ang= -10.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.600169674 A.U. after 13 cycles NFock= 13 Conv=0.78D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008906962 -0.007592527 0.030644157 2 1 0.000203112 0.002720898 -0.005154721 3 1 0.002567057 0.000072287 0.001414589 4 6 -0.018554245 0.008848654 -0.016306276 5 6 0.010498833 0.005092514 -0.011230176 6 1 -0.000242761 0.000162553 0.000889623 7 1 0.001299398 0.000497198 0.000435503 8 1 -0.009048626 -0.003232790 -0.022149970 9 6 0.007336937 -0.008161251 0.007196124 10 1 0.001255413 -0.000224365 -0.001759228 11 1 -0.000482560 0.003703346 0.028289118 12 6 -0.016782495 -0.005349817 0.013412691 13 6 0.008580025 0.007295868 -0.029851389 14 1 0.000053634 0.000301697 -0.001056518 15 1 0.001634857 -0.004091729 0.008910760 16 1 0.002774458 -0.000042538 -0.003684288 ------------------------------------------------------------------- Cartesian Forces: Max 0.030644157 RMS 0.010484042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022228842 RMS 0.009834749 Search for a saddle point. Step number 9 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.32285 -0.06642 0.00283 0.01067 0.01758 Eigenvalues --- 0.01866 0.02272 0.02750 0.03165 0.03725 Eigenvalues --- 0.04088 0.04686 0.05509 0.06261 0.06898 Eigenvalues --- 0.09571 0.10466 0.12048 0.12293 0.13211 Eigenvalues --- 0.14295 0.14742 0.15645 0.16762 0.20568 Eigenvalues --- 0.24739 0.29399 0.34071 0.35686 0.38992 Eigenvalues --- 0.39185 0.39371 0.40035 0.40173 0.40344 Eigenvalues --- 0.40426 0.40524 0.41332 0.48525 0.54979 Eigenvalues --- 0.66032 1.63491 Eigenvectors required to have negative eigenvalues: R13 R3 D27 D22 A12 1 -0.25086 -0.24172 -0.24013 0.23493 0.22335 A13 R4 D11 D19 R12 1 -0.21885 0.21709 0.21692 -0.20827 0.20459 RFO step: Lambda0=1.191024380D-04 Lambda=-9.50736585D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.522 Iteration 1 RMS(Cart)= 0.12834095 RMS(Int)= 0.00628365 Iteration 2 RMS(Cart)= 0.01102659 RMS(Int)= 0.00073788 Iteration 3 RMS(Cart)= 0.00007659 RMS(Int)= 0.00073654 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00073654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02641 0.00142 0.00000 0.00282 0.00282 2.02923 R2 2.03009 -0.00123 0.00000 -0.00155 -0.00155 2.02854 R3 2.62602 0.00711 0.00000 0.03637 0.03637 2.66238 R4 2.58772 -0.00558 0.00000 -0.03779 -0.03779 2.54993 R5 2.03056 0.00037 0.00000 0.00002 0.00002 2.03058 R6 2.02737 -0.00069 0.00000 0.00134 0.00134 2.02871 R7 1.99304 0.01097 0.00000 0.02769 0.02763 2.02067 R8 3.98853 0.01282 0.00000 0.15536 0.15519 4.14371 R9 4.13286 0.00931 0.00000 0.16344 0.16358 4.29644 R10 2.03015 -0.00103 0.00000 0.00105 0.00105 2.03120 R11 1.99046 0.01180 0.00000 0.02050 0.02063 2.01110 R12 2.58748 -0.00091 0.00000 -0.03474 -0.03474 2.55274 R13 2.62394 0.01344 0.00000 0.04355 0.04355 2.66749 R14 2.03198 -0.00001 0.00000 0.00140 0.00140 2.03338 R15 2.02580 0.00185 0.00000 0.00428 0.00428 2.03008 R16 2.03115 -0.00178 0.00000 -0.00177 -0.00177 2.02938 A1 2.01745 -0.00127 0.00000 -0.01541 -0.01830 1.99915 A2 2.10530 -0.00423 0.00000 -0.03116 -0.03357 2.07172 A3 2.06568 0.00407 0.00000 -0.00702 -0.00943 2.05625 A4 2.09070 0.01347 0.00000 0.02394 0.02366 2.11436 A5 2.07850 -0.00907 0.00000 -0.02856 -0.02881 2.04970 A6 2.09732 -0.00618 0.00000 -0.00332 -0.00365 2.09366 A7 2.15064 -0.01109 0.00000 -0.01843 -0.01849 2.13215 A8 2.06127 0.02094 0.00000 0.07017 0.07009 2.13136 A9 1.59769 -0.02223 0.00000 -0.04503 -0.04448 1.55321 A10 2.04626 -0.00874 0.00000 -0.04590 -0.04606 2.00019 A11 1.46605 0.01180 0.00000 0.01953 0.01946 1.48552 A12 1.86728 0.00322 0.00000 -0.00592 -0.00529 1.86198 A13 1.27726 -0.00327 0.00000 0.00065 -0.00031 1.27694 A14 1.51609 0.00887 0.00000 0.02592 0.02601 1.54210 A15 1.78411 0.00517 0.00000 -0.00628 -0.00598 1.77813 A16 1.59545 -0.01880 0.00000 -0.02355 -0.02333 1.57212 A17 2.02823 -0.00733 0.00000 -0.04257 -0.04266 1.98557 A18 2.13421 -0.00972 0.00000 -0.03030 -0.03023 2.10398 A19 2.10213 0.01782 0.00000 0.07242 0.07256 2.17468 A20 1.34310 -0.00545 0.00000 0.00468 0.00373 1.34684 A21 2.10075 0.01777 0.00000 0.06369 0.06338 2.16413 A22 2.08163 -0.00723 0.00000 -0.02470 -0.02506 2.05657 A23 2.08091 -0.01176 0.00000 -0.04917 -0.04945 2.03146 A24 2.10384 -0.00596 0.00000 -0.04471 -0.04633 2.05751 A25 2.06202 0.00577 0.00000 0.01624 0.01462 2.07665 A26 2.02065 -0.00209 0.00000 -0.01666 -0.01858 2.00207 D1 3.13743 0.00099 0.00000 -0.03327 -0.03275 3.10468 D2 -0.19894 -0.01001 0.00000 -0.07956 -0.07868 -0.27762 D3 0.46958 0.00464 0.00000 0.09630 0.09542 0.56500 D4 -2.86679 -0.00636 0.00000 0.05001 0.04949 -2.81729 D5 -3.13806 -0.01825 0.00000 -0.06014 -0.06010 3.08503 D6 -0.24182 -0.01384 0.00000 -0.03767 -0.03699 -0.27880 D7 1.68195 -0.01826 0.00000 -0.05477 -0.05579 1.62616 D8 0.20043 -0.00684 0.00000 -0.01054 -0.01031 0.19013 D9 3.09667 -0.00243 0.00000 0.01192 0.01280 3.10947 D10 -1.26275 -0.00685 0.00000 -0.00518 -0.00600 -1.26875 D11 1.68959 -0.01743 0.00000 -0.05060 -0.05043 1.63916 D12 -1.68259 -0.01395 0.00000 -0.02682 -0.02654 -1.70912 D13 -0.07746 -0.00127 0.00000 -0.02192 -0.02142 -0.09888 D14 -1.93692 -0.01272 0.00000 -0.00729 -0.00752 -1.94444 D15 2.19515 -0.00354 0.00000 0.00711 0.00727 2.20242 D16 0.15854 0.00208 0.00000 0.04970 0.04999 0.20853 D17 2.17951 -0.00325 0.00000 0.00950 0.00973 2.18924 D18 0.15233 0.00212 0.00000 0.04783 0.04811 0.20044 D19 -1.96993 -0.01211 0.00000 -0.01982 -0.01984 -1.98976 D20 -0.07457 -0.00122 0.00000 -0.02134 -0.02088 -0.09545 D21 -1.68965 -0.01218 0.00000 -0.03757 -0.03722 -1.72687 D22 1.65343 -0.01499 0.00000 -0.03096 -0.03080 1.62263 D23 1.60394 -0.01407 0.00000 -0.07812 -0.07871 1.52523 D24 -1.32304 -0.00609 0.00000 -0.01779 -0.01820 -1.34124 D25 3.12560 -0.01539 0.00000 -0.06214 -0.06211 3.06348 D26 0.19862 -0.00740 0.00000 -0.00181 -0.00161 0.19701 D27 -0.23000 -0.01185 0.00000 -0.06956 -0.06927 -0.29927 D28 3.12620 -0.00386 0.00000 -0.00923 -0.00876 3.11745 D29 -3.06800 -0.00422 0.00000 -0.00682 -0.00654 -3.07454 D30 0.55095 0.00153 0.00000 0.10159 0.10098 0.65192 D31 -0.14093 -0.01165 0.00000 -0.06415 -0.06353 -0.20447 D32 -2.80517 -0.00589 0.00000 0.04426 0.04398 -2.76119 Item Value Threshold Converged? Maximum Force 0.022229 0.000450 NO RMS Force 0.009835 0.000300 NO Maximum Displacement 0.410557 0.001800 NO RMS Displacement 0.132464 0.001200 NO Predicted change in Energy=-2.820422D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.132580 1.216071 -1.795660 2 1 0 2.092054 1.697111 -1.828908 3 1 0 1.066049 0.313526 -2.372975 4 6 0 -0.022247 2.016326 -1.691307 5 6 0 -1.254458 1.466383 -1.688184 6 1 0 0.109680 3.039038 -1.389175 7 1 0 -2.142725 2.055155 -1.558420 8 1 0 -1.429372 0.461567 -2.009333 9 6 0 -1.147325 0.392543 0.245625 10 1 0 -2.095000 -0.109500 0.317697 11 1 0 -1.187921 1.424341 0.503162 12 6 0 -0.007019 -0.313236 0.083193 13 6 0 1.262746 0.272223 -0.110404 14 1 0 -0.093078 -1.358866 -0.155685 15 1 0 2.095271 -0.381973 -0.292021 16 1 0 1.507071 1.172736 0.421235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073822 0.000000 3 H 1.073455 1.806378 0.000000 4 C 1.408873 2.142685 2.132741 0.000000 5 C 2.402532 3.357406 2.680068 1.349367 0.000000 6 H 2.129499 2.433915 3.051380 1.074537 2.103217 7 H 3.389390 4.258486 3.740721 2.124993 1.073550 8 H 2.679278 3.736249 2.526118 2.120947 1.069293 9 C 3.169070 4.061915 3.429625 2.766618 2.214549 10 H 4.079300 5.040156 4.172636 3.584904 2.685792 11 H 3.273024 4.033756 3.819221 2.554396 2.192759 12 C 2.677228 3.479042 2.752647 2.928470 2.803734 13 C 1.935944 2.381452 2.271480 2.681857 3.201831 14 H 3.289689 4.112599 3.009459 3.708783 3.417512 15 H 2.396131 2.585464 2.423507 3.491951 4.072637 16 H 2.248721 2.383342 2.956409 2.741039 3.487395 6 7 8 9 10 6 H 0.000000 7 H 2.463736 0.000000 8 H 3.065393 1.803252 0.000000 9 C 3.355080 2.647579 2.273576 0.000000 10 H 4.205629 2.864930 2.486814 1.074863 0.000000 11 H 2.805700 2.357901 2.701456 1.064227 1.791608 12 C 3.663226 3.586838 2.646142 1.350853 2.110963 13 C 3.258847 4.107655 3.299891 2.439195 3.406382 14 H 4.572108 4.221878 2.921586 2.083247 2.406802 15 H 4.104831 5.050145 4.010464 3.376887 4.243155 16 H 2.951842 4.244845 3.877644 2.772248 3.824888 11 12 13 14 15 11 H 0.000000 12 C 2.142446 0.000000 13 C 2.776618 1.411575 0.000000 14 H 3.062515 1.076016 2.121499 0.000000 15 H 3.830723 2.136617 1.074270 2.400371 0.000000 16 H 2.707951 2.148221 1.073899 3.049971 1.808821 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.841971 -1.265985 0.251064 2 1 0 -1.106363 -2.209116 -0.189044 3 1 0 -0.635360 -1.307411 1.303633 4 6 0 -1.433624 -0.092663 -0.257054 5 6 0 -1.169362 1.113874 0.286290 6 1 0 -1.913787 -0.155631 -1.216277 7 1 0 -1.570536 2.023419 -0.119046 8 1 0 -0.719342 1.216758 1.250802 9 6 0 0.966719 1.282937 -0.272998 10 1 0 1.274543 2.219943 0.154312 11 1 0 0.431727 1.383748 -1.187439 12 6 0 1.450002 0.116981 0.208446 13 6 0 1.028680 -1.155175 -0.235008 14 1 0 1.995670 0.143878 1.135449 15 1 0 1.432762 -2.018954 0.259622 16 1 0 0.808029 -1.296452 -1.276455 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6374633 3.9011245 2.3970512 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1324731967 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\optimistation_chair_TS_attempt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997417 0.001704 -0.009796 -0.071139 Ang= 8.24 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724494. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.616307234 A.U. after 14 cycles NFock= 14 Conv=0.46D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014642942 -0.039485018 0.028744663 2 1 0.000620574 0.001268170 -0.004695866 3 1 0.000969736 0.005826904 -0.011924484 4 6 -0.017251062 0.005107169 -0.004866186 5 6 0.000589942 0.006393720 -0.023809462 6 1 -0.002312780 0.001490489 -0.000709931 7 1 0.000839400 0.001611393 0.002637675 8 1 0.001031663 0.004211260 -0.011797709 9 6 0.002393152 -0.008665592 0.023818583 10 1 0.000076375 -0.001350794 -0.003339805 11 1 0.005731815 -0.002438510 0.016500267 12 6 -0.018314875 -0.005261981 0.002397875 13 6 0.008520126 0.039958370 -0.032187682 14 1 -0.001219878 -0.000969832 0.001573349 15 1 0.001656053 -0.000655911 0.004883118 16 1 0.002026817 -0.007039836 0.012775596 ------------------------------------------------------------------- Cartesian Forces: Max 0.039958370 RMS 0.013092495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040421940 RMS 0.014829191 Search for a saddle point. Step number 10 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.36798 -0.05316 0.00302 0.01255 0.01786 Eigenvalues --- 0.01924 0.02341 0.02706 0.03235 0.03674 Eigenvalues --- 0.04501 0.04733 0.05533 0.06296 0.07380 Eigenvalues --- 0.09669 0.10484 0.12033 0.12275 0.13196 Eigenvalues --- 0.14247 0.15145 0.15630 0.16722 0.20766 Eigenvalues --- 0.28153 0.32986 0.34113 0.36071 0.39179 Eigenvalues --- 0.39264 0.40021 0.40160 0.40197 0.40345 Eigenvalues --- 0.40491 0.41317 0.48519 0.54900 0.62317 Eigenvalues --- 0.67630 1.63579 Eigenvectors required to have negative eigenvalues: R13 R3 D11 D22 R4 1 -0.26792 -0.25926 0.24056 0.23881 0.23151 R12 D19 A12 D7 D3 1 0.22188 -0.18887 0.18136 0.18026 -0.17920 RFO step: Lambda0=1.678681862D-02 Lambda=-7.40735035D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.489 Iteration 1 RMS(Cart)= 0.05259112 RMS(Int)= 0.00193871 Iteration 2 RMS(Cart)= 0.00229936 RMS(Int)= 0.00058501 Iteration 3 RMS(Cart)= 0.00000346 RMS(Int)= 0.00058500 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00058500 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02923 0.00127 0.00000 0.00234 0.00234 2.03157 R2 2.02854 0.00145 0.00000 0.00374 0.00374 2.03228 R3 2.66238 0.03081 0.00000 -0.00710 -0.00710 2.65529 R4 2.54993 -0.01357 0.00000 0.02525 0.02525 2.57518 R5 2.03058 0.00094 0.00000 0.00052 0.00052 2.03111 R6 2.02871 0.00051 0.00000 0.00036 0.00036 2.02908 R7 2.02067 -0.01066 0.00000 -0.00029 -0.00048 2.02019 R8 4.14371 0.01629 0.00000 0.15903 0.15915 4.30287 R9 4.29644 0.00987 0.00000 0.12948 0.12942 4.42585 R10 2.03120 0.00034 0.00000 0.00026 0.00026 2.03146 R11 2.01110 -0.00871 0.00000 0.00794 0.00802 2.01912 R12 2.55274 -0.01852 0.00000 0.02042 0.02042 2.57317 R13 2.66749 0.02635 0.00000 -0.01422 -0.01422 2.65327 R14 2.03338 0.00069 0.00000 -0.00005 -0.00005 2.03332 R15 2.03008 0.00086 0.00000 0.00158 0.00158 2.03165 R16 2.02938 0.00088 0.00000 0.00110 0.00110 2.03047 A1 1.99915 -0.00087 0.00000 -0.00582 -0.00645 1.99270 A2 2.07172 -0.00182 0.00000 -0.00789 -0.00840 2.06332 A3 2.05625 -0.00603 0.00000 -0.01746 -0.01797 2.03827 A4 2.11436 -0.02689 0.00000 0.00120 0.00105 2.11541 A5 2.04970 0.01528 0.00000 0.00296 0.00278 2.05248 A6 2.09366 0.00992 0.00000 -0.01105 -0.01118 2.08248 A7 2.13215 0.02085 0.00000 -0.01015 -0.01137 2.12078 A8 2.13136 -0.03021 0.00000 -0.01789 -0.01995 2.11141 A9 1.55321 -0.01535 0.00000 0.00207 0.00266 1.55587 A10 2.00019 0.01087 0.00000 0.00875 0.00709 2.00728 A11 1.48552 0.00326 0.00000 -0.00916 -0.00966 1.47586 A12 1.86198 0.01169 0.00000 0.09885 0.09894 1.96093 A13 1.27694 -0.01098 0.00000 -0.09505 -0.09576 1.18118 A14 1.54210 0.00238 0.00000 -0.00725 -0.00779 1.53431 A15 1.77813 0.01363 0.00000 0.10765 0.10798 1.88611 A16 1.57212 -0.01918 0.00000 -0.01043 -0.00977 1.56235 A17 1.98557 0.01218 0.00000 0.00293 0.00119 1.98676 A18 2.10398 0.02419 0.00000 -0.00414 -0.00538 2.09861 A19 2.17468 -0.03457 0.00000 -0.01745 -0.01923 2.15546 A20 1.34684 -0.01398 0.00000 -0.11152 -0.11114 1.23569 A21 2.16413 -0.04042 0.00000 -0.02537 -0.02566 2.13847 A22 2.05657 0.01727 0.00000 -0.00094 -0.00118 2.05539 A23 2.03146 0.02123 0.00000 0.01658 0.01624 2.04770 A24 2.05751 -0.00029 0.00000 -0.00131 -0.00183 2.05569 A25 2.07665 -0.00823 0.00000 -0.02317 -0.02368 2.05296 A26 2.00207 -0.00074 0.00000 -0.00599 -0.00662 1.99545 D1 3.10468 -0.00085 0.00000 -0.00972 -0.00948 3.09519 D2 -0.27762 -0.00711 0.00000 -0.04323 -0.04313 -0.32075 D3 0.56500 0.01455 0.00000 0.04627 0.04616 0.61116 D4 -2.81729 0.00829 0.00000 0.01275 0.01251 -2.80478 D5 3.08503 -0.01114 0.00000 0.00484 0.00461 3.08964 D6 -0.27880 -0.00129 0.00000 -0.10269 -0.10214 -0.38095 D7 1.62616 -0.00342 0.00000 0.01348 0.01334 1.63950 D8 0.19013 -0.00528 0.00000 0.03724 0.03689 0.22702 D9 3.10947 0.00457 0.00000 -0.07029 -0.06986 3.03961 D10 -1.26875 0.00244 0.00000 0.04588 0.04562 -1.22313 D11 1.63916 -0.02246 0.00000 0.06264 0.06220 1.70136 D12 -1.70912 -0.01161 0.00000 -0.03932 -0.03994 -1.74906 D13 -0.09888 0.00107 0.00000 -0.00056 -0.00059 -0.09946 D14 -1.94444 0.03434 0.00000 0.00681 0.00566 -1.93878 D15 2.20242 0.01187 0.00000 0.01657 0.01669 2.21911 D16 0.20853 -0.00091 0.00000 0.00602 0.00632 0.21486 D17 2.18924 0.01318 0.00000 0.01482 0.01509 2.20433 D18 0.20044 -0.00065 0.00000 0.00672 0.00691 0.20735 D19 -1.98976 0.03797 0.00000 0.01112 0.01028 -1.97948 D20 -0.09545 0.00120 0.00000 0.00085 0.00064 -0.09482 D21 -1.72687 -0.01054 0.00000 -0.04061 -0.04106 -1.76793 D22 1.62263 -0.02383 0.00000 0.06070 0.06006 1.68268 D23 1.52523 -0.00102 0.00000 0.01735 0.01739 1.54262 D24 -1.34124 0.00348 0.00000 0.05681 0.05665 -1.28459 D25 3.06348 -0.01001 0.00000 0.00286 0.00276 3.06625 D26 0.19701 -0.00551 0.00000 0.04231 0.04202 0.23904 D27 -0.29927 0.00215 0.00000 -0.10429 -0.10394 -0.40320 D28 3.11745 0.00665 0.00000 -0.06483 -0.06468 3.05277 D29 -3.07454 -0.00201 0.00000 0.00381 0.00408 -3.07046 D30 0.65192 0.01486 0.00000 0.06053 0.06047 0.71240 D31 -0.20447 -0.00684 0.00000 -0.03754 -0.03749 -0.24195 D32 -2.76119 0.01003 0.00000 0.01918 0.01891 -2.74228 Item Value Threshold Converged? Maximum Force 0.040422 0.000450 NO RMS Force 0.014829 0.000300 NO Maximum Displacement 0.189720 0.001800 NO RMS Displacement 0.052419 0.001200 NO Predicted change in Energy=-1.507951D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.137995 1.166624 -1.802953 2 1 0 2.098970 1.645885 -1.853818 3 1 0 1.049622 0.290443 -2.420254 4 6 0 -0.003639 1.977605 -1.687471 5 6 0 -1.254688 1.437539 -1.672154 6 1 0 0.136479 2.990364 -1.355939 7 1 0 -2.127769 2.047746 -1.536888 8 1 0 -1.440247 0.467501 -2.081343 9 6 0 -1.152874 0.412705 0.242376 10 1 0 -2.095990 -0.099089 0.307414 11 1 0 -1.181319 1.417877 0.603557 12 6 0 -0.000438 -0.292180 0.071639 13 6 0 1.245436 0.329876 -0.107804 14 1 0 -0.082927 -1.325250 -0.217697 15 1 0 2.095838 -0.298421 -0.302509 16 1 0 1.461856 1.194216 0.492683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075059 0.000000 3 H 1.075436 1.805327 0.000000 4 C 1.405118 2.135105 2.119633 0.000000 5 C 2.411522 3.365031 2.680546 1.362729 0.000000 6 H 2.128118 2.430407 3.042395 1.074815 2.108697 7 H 3.392991 4.257613 3.736879 2.130616 1.073741 8 H 2.685816 3.737167 2.519059 2.121177 1.069038 9 C 3.162253 4.060696 3.457678 2.737510 2.173953 10 H 4.063783 5.031257 4.181720 3.559516 2.643426 11 H 3.351662 4.104995 3.923218 2.636102 2.276979 12 C 2.634053 3.445432 2.766155 2.871656 2.757877 13 C 1.893468 2.347119 2.321061 2.602027 3.150354 14 H 3.195797 4.033015 2.957092 3.615988 3.334887 15 H 2.305461 2.487347 2.434373 3.392081 4.014413 16 H 2.318532 2.473052 3.077653 2.741249 3.482145 6 7 8 9 10 6 H 0.000000 7 H 2.459287 0.000000 8 H 3.062207 1.807288 0.000000 9 C 3.295659 2.605678 2.342061 0.000000 10 H 4.158772 2.830434 2.541098 1.075003 0.000000 11 H 2.837065 2.423636 2.859885 1.068471 1.795970 12 C 3.582154 3.547979 2.699166 1.361662 2.117595 13 C 3.140991 4.046217 3.335669 2.425155 3.394340 14 H 4.468586 4.159176 2.920522 2.092114 2.414878 15 H 3.970505 4.986687 4.031722 3.369975 4.240656 16 H 2.898306 4.211067 3.946635 2.740479 3.790149 11 12 13 14 15 11 H 0.000000 12 C 2.145160 0.000000 13 C 2.752984 1.404050 0.000000 14 H 3.066866 1.075989 2.125103 0.000000 15 H 3.808726 2.129413 1.075105 2.410101 0.000000 16 H 2.654937 2.127195 1.074480 3.039523 1.806165 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.001639 -1.137477 0.262229 2 1 0 -1.403221 -2.033243 -0.176049 3 1 0 -0.878687 -1.186252 1.329499 4 6 0 -1.397566 0.099622 -0.273666 5 6 0 -0.968365 1.273807 0.268650 6 1 0 -1.827131 0.100907 -1.258907 7 1 0 -1.229427 2.220806 -0.164891 8 1 0 -0.622977 1.319293 1.279333 9 6 0 1.136998 1.133829 -0.254727 10 1 0 1.569866 2.008523 0.196014 11 1 0 0.742723 1.302628 -1.233340 12 6 0 1.420828 -0.103403 0.238040 13 6 0 0.814855 -1.269835 -0.255510 14 1 0 1.892626 -0.162396 1.203275 15 1 0 1.044542 -2.199302 0.233556 16 1 0 0.681024 -1.350222 -1.318587 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6135012 4.0273417 2.4582633 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.2052641498 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\optimistation_chair_TS_attempt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997221 -0.001289 0.008370 0.074015 Ang= -8.54 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724606. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.622984511 A.U. after 13 cycles NFock= 13 Conv=0.70D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011460172 -0.026467369 0.027482205 2 1 0.000336855 0.001132913 -0.004505333 3 1 0.002258524 0.002086392 -0.004305782 4 6 -0.029675546 0.008699289 -0.006596823 5 6 0.012057268 0.012030615 -0.023417106 6 1 -0.001675410 0.001225552 -0.000189975 7 1 0.000571104 0.000622394 0.002937282 8 1 -0.000163954 0.001715378 -0.006834843 9 6 0.009164949 -0.012195807 0.022714319 10 1 -0.000284904 -0.000466501 -0.003911419 11 1 0.004632588 -0.002974620 0.009864923 12 6 -0.029540159 -0.005270169 0.003853240 13 6 0.016939800 0.025148356 -0.031318319 14 1 -0.000606033 -0.000652461 0.001077804 15 1 0.001958264 -0.002615354 0.009356655 16 1 0.002566482 -0.002018606 0.003793171 ------------------------------------------------------------------- Cartesian Forces: Max 0.031318319 RMS 0.012392116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030457211 RMS 0.009148803 Search for a saddle point. Step number 11 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.35679 0.00281 0.00769 0.01252 0.01828 Eigenvalues --- 0.01928 0.02373 0.02695 0.03200 0.03626 Eigenvalues --- 0.04446 0.04740 0.05443 0.06254 0.07385 Eigenvalues --- 0.09425 0.10390 0.12016 0.12262 0.13148 Eigenvalues --- 0.14147 0.15073 0.15558 0.16677 0.20882 Eigenvalues --- 0.27788 0.32998 0.33820 0.36707 0.39182 Eigenvalues --- 0.39268 0.40029 0.40163 0.40195 0.40346 Eigenvalues --- 0.40494 0.41284 0.48485 0.54891 0.63739 Eigenvalues --- 0.74066 1.62654 Eigenvectors required to have negative eigenvalues: R13 R3 D22 D11 R4 1 -0.25871 -0.25603 0.23506 0.23014 0.22279 R12 D19 D3 R8 D14 1 0.21828 -0.20483 -0.19517 -0.18324 -0.18175 RFO step: Lambda0=9.824541870D-03 Lambda=-1.73438516D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.510 Iteration 1 RMS(Cart)= 0.04927736 RMS(Int)= 0.00149342 Iteration 2 RMS(Cart)= 0.00188554 RMS(Int)= 0.00058221 Iteration 3 RMS(Cart)= 0.00000140 RMS(Int)= 0.00058221 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058221 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03157 0.00102 0.00000 0.00312 0.00312 2.03469 R2 2.03228 0.00059 0.00000 0.00255 0.00255 2.03483 R3 2.65529 0.02330 0.00000 0.00818 0.00818 2.66347 R4 2.57518 -0.02129 0.00000 0.00124 0.00124 2.57642 R5 2.03111 0.00088 0.00000 -0.00026 -0.00026 2.03084 R6 2.02908 0.00026 0.00000 0.00229 0.00229 2.03136 R7 2.02019 -0.00188 0.00000 0.00451 0.00455 2.02473 R8 4.30287 0.00920 0.00000 0.15442 0.15444 4.45731 R9 4.42585 0.00656 0.00000 0.14960 0.14953 4.57539 R10 2.03146 0.00024 0.00000 0.00181 0.00181 2.03327 R11 2.01912 -0.00149 0.00000 0.00223 0.00232 2.02144 R12 2.57317 -0.01324 0.00000 0.00581 0.00581 2.57898 R13 2.65327 0.03046 0.00000 0.01647 0.01647 2.66974 R14 2.03332 0.00038 0.00000 0.00074 0.00074 2.03407 R15 2.03165 0.00138 0.00000 0.00382 0.00382 2.03548 R16 2.03047 0.00101 0.00000 0.00273 0.00273 2.03321 A1 1.99270 -0.00195 0.00000 -0.01364 -0.01377 1.97894 A2 2.06332 -0.00270 0.00000 -0.00459 -0.00469 2.05863 A3 2.03827 0.00006 0.00000 0.00125 0.00115 2.03942 A4 2.11541 -0.01423 0.00000 -0.01546 -0.01567 2.09973 A5 2.05248 0.00652 0.00000 0.00565 0.00542 2.05790 A6 2.08248 0.00530 0.00000 0.00094 0.00073 2.08321 A7 2.12078 0.00577 0.00000 -0.01654 -0.01723 2.10355 A8 2.11141 -0.00315 0.00000 0.01554 0.01478 2.12619 A9 1.55587 -0.01943 0.00000 -0.03251 -0.03381 1.52206 A10 2.00728 0.00037 0.00000 -0.02091 -0.02209 1.98519 A11 1.47586 0.00843 0.00000 0.00121 0.00160 1.47745 A12 1.96093 0.00446 0.00000 0.09873 0.09863 2.05956 A13 1.18118 -0.00439 0.00000 -0.09578 -0.09580 1.08538 A14 1.53431 0.00504 0.00000 0.00139 0.00168 1.53599 A15 1.88611 0.00560 0.00000 0.09769 0.09754 1.98365 A16 1.56235 -0.01568 0.00000 -0.00121 -0.00221 1.56014 A17 1.98676 0.00180 0.00000 -0.01243 -0.01426 1.97250 A18 2.09861 0.00713 0.00000 -0.02358 -0.02500 2.07361 A19 2.15546 -0.00652 0.00000 0.00432 0.00160 2.15705 A20 1.23569 -0.00555 0.00000 -0.09831 -0.09811 1.13759 A21 2.13847 -0.00903 0.00000 0.01791 0.01786 2.15634 A22 2.05539 0.00458 0.00000 -0.00782 -0.00787 2.04752 A23 2.04770 0.00316 0.00000 -0.01591 -0.01596 2.03175 A24 2.05569 -0.00453 0.00000 -0.02569 -0.02616 2.02953 A25 2.05296 -0.00065 0.00000 0.00096 0.00049 2.05346 A26 1.99545 -0.00201 0.00000 -0.00805 -0.00864 1.98681 D1 3.09519 0.00092 0.00000 -0.01632 -0.01627 3.07893 D2 -0.32075 -0.00797 0.00000 -0.05230 -0.05228 -0.37303 D3 0.61116 0.00864 0.00000 0.01464 0.01462 0.62579 D4 -2.80478 -0.00025 0.00000 -0.02134 -0.02139 -2.82617 D5 3.08964 -0.01604 0.00000 -0.00585 -0.00571 3.08393 D6 -0.38095 -0.00508 0.00000 -0.08970 -0.08954 -0.47049 D7 1.63950 -0.01341 0.00000 0.01137 0.01116 1.65065 D8 0.22702 -0.00712 0.00000 0.03007 0.03015 0.25717 D9 3.03961 0.00385 0.00000 -0.05378 -0.05368 2.98594 D10 -1.22313 -0.00449 0.00000 0.04730 0.04702 -1.17611 D11 1.70136 -0.02344 0.00000 0.04219 0.04319 1.74456 D12 -1.74906 -0.01212 0.00000 -0.03630 -0.03513 -1.78419 D13 -0.09946 0.00032 0.00000 0.00516 0.00495 -0.09452 D14 -1.93878 0.01156 0.00000 -0.03183 -0.03123 -1.97000 D15 2.21911 0.00404 0.00000 -0.01901 -0.01808 2.20103 D16 0.21486 -0.00020 0.00000 -0.00526 -0.00516 0.20970 D17 2.20433 0.00415 0.00000 -0.00752 -0.00708 2.19725 D18 0.20735 -0.00008 0.00000 -0.00540 -0.00538 0.20196 D19 -1.97948 0.01187 0.00000 -0.03111 -0.03206 -2.01154 D20 -0.09482 0.00032 0.00000 0.00613 0.00590 -0.08891 D21 -1.76793 -0.00885 0.00000 -0.03749 -0.03708 -1.80501 D22 1.68268 -0.01880 0.00000 0.07935 0.07982 1.76250 D23 1.54262 -0.00786 0.00000 -0.00035 -0.00045 1.54218 D24 -1.28459 -0.00381 0.00000 0.02407 0.02399 -1.26060 D25 3.06625 -0.01143 0.00000 0.00140 0.00113 3.06737 D26 0.23904 -0.00738 0.00000 0.02582 0.02556 0.26460 D27 -0.40320 -0.00197 0.00000 -0.12028 -0.11993 -0.52313 D28 3.05277 0.00208 0.00000 -0.09586 -0.09549 2.95728 D29 -3.07046 -0.00632 0.00000 -0.03495 -0.03481 -3.10527 D30 0.71240 0.00576 0.00000 0.01978 0.01959 0.73199 D31 -0.24195 -0.01010 0.00000 -0.05793 -0.05774 -0.29969 D32 -2.74228 0.00198 0.00000 -0.00320 -0.00334 -2.74562 Item Value Threshold Converged? Maximum Force 0.030457 0.000450 NO RMS Force 0.009149 0.000300 NO Maximum Displacement 0.168323 0.001800 NO RMS Displacement 0.049755 0.001200 NO Predicted change in Energy=-4.070170D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.131871 1.185454 -1.783749 2 1 0 2.083513 1.686407 -1.836020 3 1 0 1.072780 0.313499 -2.412768 4 6 0 -0.028343 1.979748 -1.686068 5 6 0 -1.261940 1.399203 -1.690552 6 1 0 0.079517 2.985134 -1.322073 7 1 0 -2.146766 1.996179 -1.563178 8 1 0 -1.441760 0.458253 -2.170415 9 6 0 -1.141631 0.461997 0.232098 10 1 0 -2.082258 -0.054162 0.312671 11 1 0 -1.162545 1.439646 0.665711 12 6 0 -0.000763 -0.270517 0.076064 13 6 0 1.274119 0.303572 -0.126431 14 1 0 -0.111579 -1.302818 -0.207969 15 1 0 2.089892 -0.384951 -0.270146 16 1 0 1.532198 1.166797 0.461664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076712 0.000000 3 H 1.076784 1.799750 0.000000 4 C 1.409447 2.137398 2.125313 0.000000 5 C 2.405141 3.360908 2.674186 1.363383 0.000000 6 H 2.135284 2.442709 3.051856 1.074675 2.109611 7 H 3.384581 4.250372 3.730777 2.122048 1.074952 8 H 2.702205 3.748031 2.530336 2.132437 1.071443 9 C 3.123434 4.022169 3.452678 2.687441 2.142292 10 H 4.032648 5.000010 4.185387 3.514301 2.607315 11 H 3.365831 4.105660 3.967609 2.666269 2.358705 12 C 2.619469 3.439451 2.772698 2.858245 2.738515 13 C 1.882725 2.343084 2.295206 2.634092 3.174661 14 H 3.196991 4.050240 2.979316 3.600964 3.289727 15 H 2.382220 2.596638 2.472484 3.476141 4.054077 16 H 2.280897 2.419359 3.033405 2.776497 3.534580 6 7 8 9 10 6 H 0.000000 7 H 2.447959 0.000000 8 H 3.069055 1.797494 0.000000 9 C 3.205132 2.566520 2.421190 0.000000 10 H 4.072221 2.779724 2.615057 1.075961 0.000000 11 H 2.807586 2.499273 3.014085 1.069698 1.789405 12 C 3.544079 3.525671 2.766631 1.364735 2.106043 13 C 3.169764 4.078187 3.402616 2.447343 3.403829 14 H 4.434442 4.106332 2.953295 2.090272 2.390352 15 H 4.062712 5.029014 4.098120 3.378211 4.225629 16 H 2.932295 4.280496 4.034143 2.774672 3.818015 11 12 13 14 15 11 H 0.000000 12 C 2.149902 0.000000 13 C 2.802764 1.412766 0.000000 14 H 3.064140 1.076383 2.123039 0.000000 15 H 3.844910 2.122215 1.077128 2.385963 0.000000 16 H 2.716197 2.136476 1.075926 3.041283 1.804020 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.558569 -1.398204 0.231496 2 1 0 -0.647469 -2.370948 -0.221465 3 1 0 -0.439818 -1.434069 1.301111 4 6 0 -1.350236 -0.353433 -0.286441 5 6 0 -1.330466 0.878773 0.296732 6 1 0 -1.726757 -0.456504 -1.287707 7 1 0 -1.891689 1.692122 -0.126369 8 1 0 -1.097781 1.008998 1.334465 9 6 0 0.657204 1.433313 -0.278652 10 1 0 0.778979 2.405597 0.165788 11 1 0 0.309864 1.476036 -1.289485 12 6 0 1.362067 0.383024 0.233759 13 6 0 1.214660 -0.948816 -0.213882 14 1 0 1.811009 0.515415 1.203049 15 1 0 1.804624 -1.691587 0.296450 16 1 0 1.131071 -1.112999 -1.273917 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5846439 4.0625238 2.4676772 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.1352006949 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\optimistation_chair_TS_attempt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.985334 0.001145 0.002921 -0.170609 Ang= 19.65 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724592. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.624031725 A.U. after 13 cycles NFock= 13 Conv=0.75D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015107916 -0.025589972 0.018160098 2 1 -0.000301081 0.000663025 -0.003412520 3 1 0.001023636 0.003752469 -0.005322601 4 6 -0.019269319 0.001560608 -0.004623225 5 6 0.004879966 0.015509601 -0.019850965 6 1 -0.001447324 0.000977709 -0.000628363 7 1 0.000309101 0.000437123 0.003241507 8 1 0.002998245 -0.000088677 -0.001109694 9 6 0.006597428 -0.015558566 0.024050812 10 1 -0.000911643 0.000192207 -0.004268119 11 1 0.005150857 -0.000395752 0.002909032 12 6 -0.020233526 -0.004155108 0.001794188 13 6 0.003871477 0.025056919 -0.019124172 14 1 -0.001021196 -0.000493636 0.000730044 15 1 0.001515048 0.001728587 0.001824412 16 1 0.001730416 -0.003596537 0.005629567 ------------------------------------------------------------------- Cartesian Forces: Max 0.025589972 RMS 0.009959608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033377962 RMS 0.009893028 Search for a saddle point. Step number 12 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.32810 0.00007 0.00617 0.01254 0.01815 Eigenvalues --- 0.02063 0.02345 0.02705 0.03183 0.03550 Eigenvalues --- 0.04391 0.04868 0.05445 0.06155 0.07621 Eigenvalues --- 0.09141 0.10356 0.12010 0.12290 0.13111 Eigenvalues --- 0.14085 0.15259 0.15546 0.16655 0.20719 Eigenvalues --- 0.27397 0.32865 0.33684 0.36761 0.39188 Eigenvalues --- 0.39274 0.40023 0.40162 0.40193 0.40348 Eigenvalues --- 0.40497 0.41265 0.48452 0.54883 0.63611 Eigenvalues --- 0.77370 1.61057 Eigenvectors required to have negative eigenvalues: R8 R13 R3 R9 R4 1 0.27534 0.26854 0.25984 0.23682 -0.22391 D11 R12 D3 D22 D30 1 -0.21757 -0.21617 0.21054 -0.19851 0.19789 RFO step: Lambda0=1.150936393D-02 Lambda=-9.32266270D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.630 Iteration 1 RMS(Cart)= 0.06254017 RMS(Int)= 0.00282546 Iteration 2 RMS(Cart)= 0.00393140 RMS(Int)= 0.00122707 Iteration 3 RMS(Cart)= 0.00001414 RMS(Int)= 0.00122705 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00122705 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03469 0.00021 0.00000 0.00096 0.00096 2.03565 R2 2.03483 0.00001 0.00000 -0.00020 -0.00020 2.03463 R3 2.66347 0.02431 0.00000 -0.00334 -0.00334 2.66013 R4 2.57642 -0.01234 0.00000 0.01498 0.01498 2.59140 R5 2.03084 0.00056 0.00000 0.00149 0.00149 2.03233 R6 2.03136 0.00037 0.00000 0.00092 0.00092 2.03228 R7 2.02473 -0.00342 0.00000 0.01165 0.01206 2.03679 R8 4.45731 0.00934 0.00000 0.10033 0.10064 4.55794 R9 4.57539 0.00394 0.00000 0.13729 0.13698 4.71236 R10 2.03327 0.00039 0.00000 0.00395 0.00395 2.03722 R11 2.02144 -0.00376 0.00000 0.00164 0.00128 2.02272 R12 2.57898 -0.02072 0.00000 0.00941 0.00941 2.58838 R13 2.66974 0.01752 0.00000 -0.01156 -0.01156 2.65818 R14 2.03407 0.00039 0.00000 -0.00235 -0.00235 2.03172 R15 2.03548 -0.00020 0.00000 0.00040 0.00040 2.03587 R16 2.03321 0.00061 0.00000 0.00147 0.00147 2.03467 A1 1.97894 -0.00094 0.00000 0.00301 0.00276 1.98169 A2 2.05863 -0.00185 0.00000 0.00216 0.00196 2.06060 A3 2.03942 -0.00282 0.00000 0.01724 0.01704 2.05646 A4 2.09973 -0.01216 0.00000 0.01505 0.01497 2.11470 A5 2.05790 0.00649 0.00000 -0.00876 -0.00886 2.04904 A6 2.08321 0.00412 0.00000 -0.01347 -0.01355 2.06966 A7 2.10355 0.01179 0.00000 -0.02676 -0.02982 2.07374 A8 2.12619 -0.01397 0.00000 -0.03813 -0.04312 2.08307 A9 1.52206 -0.00724 0.00000 0.03016 0.03139 1.55345 A10 1.98519 0.00471 0.00000 0.00916 0.00492 1.99011 A11 1.47745 0.00279 0.00000 -0.00159 -0.00222 1.47523 A12 2.05956 0.00308 0.00000 0.10684 0.10767 2.16723 A13 1.08538 -0.00351 0.00000 -0.10084 -0.10119 0.98420 A14 1.53599 0.00297 0.00000 -0.00587 -0.00362 1.53237 A15 1.98365 0.00640 0.00000 0.08216 0.08208 2.06573 A16 1.56014 -0.01451 0.00000 -0.07736 -0.07859 1.48155 A17 1.97250 0.00464 0.00000 -0.06264 -0.06244 1.91006 A18 2.07361 0.01529 0.00000 0.00885 0.00837 2.08198 A19 2.15705 -0.01548 0.00000 0.05458 0.05519 2.21225 A20 1.13759 -0.00577 0.00000 -0.08455 -0.08524 1.05235 A21 2.15634 -0.03338 0.00000 -0.05740 -0.05766 2.09868 A22 2.04752 0.01422 0.00000 0.01099 0.01080 2.05832 A23 2.03175 0.01654 0.00000 0.03517 0.03481 2.06656 A24 2.02953 0.00244 0.00000 0.04595 0.04463 2.07416 A25 2.05346 -0.00413 0.00000 0.01896 0.01764 2.07109 A26 1.98681 -0.00239 0.00000 -0.01043 -0.01201 1.97480 D1 3.07893 -0.00047 0.00000 0.01395 0.01402 3.09295 D2 -0.37303 -0.00520 0.00000 -0.01414 -0.01409 -0.38712 D3 0.62579 0.00802 0.00000 -0.01970 -0.01975 0.60604 D4 -2.82617 0.00329 0.00000 -0.04778 -0.04786 -2.87403 D5 3.08393 -0.00883 0.00000 0.04651 0.04526 3.12919 D6 -0.47049 -0.00038 0.00000 -0.11241 -0.11087 -0.58136 D7 1.65065 -0.00620 0.00000 0.02671 0.02648 1.67713 D8 0.25717 -0.00440 0.00000 0.07407 0.07278 0.32995 D9 2.98594 0.00405 0.00000 -0.08485 -0.08334 2.90259 D10 -1.17611 -0.00177 0.00000 0.05427 0.05400 -1.12210 D11 1.74456 -0.01693 0.00000 0.10593 0.10443 1.84899 D12 -1.78419 -0.00708 0.00000 -0.05008 -0.05154 -1.83572 D13 -0.09452 0.00072 0.00000 0.00744 0.00687 -0.08765 D14 -1.97000 0.01904 0.00000 -0.02050 -0.02365 -1.99365 D15 2.20103 0.00644 0.00000 0.01054 0.01026 2.21129 D16 0.20970 -0.00086 0.00000 -0.01349 -0.01290 0.19681 D17 2.19725 0.00702 0.00000 -0.07462 -0.07412 2.12313 D18 0.20196 -0.00050 0.00000 -0.01590 -0.01543 0.18653 D19 -2.01154 0.02289 0.00000 -0.06205 -0.05992 -2.07146 D20 -0.08891 0.00048 0.00000 0.00967 0.00937 -0.07954 D21 -1.80501 -0.00857 0.00000 0.00779 0.00999 -1.79503 D22 1.76250 -0.02409 0.00000 0.00665 0.00908 1.77158 D23 1.54218 -0.00571 0.00000 0.05383 0.05327 1.59544 D24 -1.26060 -0.00043 0.00000 0.08503 0.08416 -1.17644 D25 3.06737 -0.01086 0.00000 0.00418 0.00430 3.07168 D26 0.26460 -0.00558 0.00000 0.03538 0.03519 0.29979 D27 -0.52313 0.00251 0.00000 -0.00977 -0.00887 -0.53200 D28 2.95728 0.00779 0.00000 0.02143 0.02202 2.97930 D29 -3.10527 0.00158 0.00000 0.03412 0.03469 -3.07058 D30 0.73199 0.00821 0.00000 -0.03840 -0.03860 0.69339 D31 -0.29969 -0.00395 0.00000 -0.00092 -0.00072 -0.30041 D32 -2.74562 0.00268 0.00000 -0.07344 -0.07401 -2.81963 Item Value Threshold Converged? Maximum Force 0.033378 0.000450 NO RMS Force 0.009893 0.000300 NO Maximum Displacement 0.181059 0.001800 NO RMS Displacement 0.063865 0.001200 NO Predicted change in Energy= 3.077393D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.173512 1.201261 -1.806477 2 1 0 2.103902 1.738745 -1.883197 3 1 0 1.146669 0.301489 -2.397180 4 6 0 -0.014668 1.947231 -1.691054 5 6 0 -1.238467 1.330137 -1.646333 6 1 0 0.067199 2.954864 -1.324183 7 1 0 -2.121227 1.936147 -1.546078 8 1 0 -1.391878 0.420030 -2.202999 9 6 0 -1.138129 0.495324 0.276590 10 1 0 -2.108091 0.030332 0.348316 11 1 0 -1.163645 1.449207 0.761524 12 6 0 -0.034006 -0.287030 0.064581 13 6 0 1.229370 0.304459 -0.116180 14 1 0 -0.187591 -1.286718 -0.300061 15 1 0 2.070796 -0.327461 -0.347128 16 1 0 1.492559 1.155425 0.488697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077219 0.000000 3 H 1.076680 1.801715 0.000000 4 C 1.407681 2.137458 2.134428 0.000000 5 C 2.420722 3.375574 2.703842 1.371310 0.000000 6 H 2.128769 2.437130 3.058918 1.075463 2.109096 7 H 3.385730 4.243151 3.751750 2.111571 1.075437 8 H 2.710862 3.749901 2.548721 2.119230 1.077825 9 C 3.190799 4.089198 3.522346 2.691063 2.098717 10 H 4.096722 5.063518 4.266702 3.495133 2.534633 11 H 3.481150 4.213697 4.078261 2.753781 2.411960 12 C 2.678426 3.531041 2.792958 2.841575 2.644462 13 C 1.914283 2.438100 2.282501 2.593561 3.079546 14 H 3.211219 4.112261 2.949672 3.524655 3.124855 15 H 2.296042 2.574841 2.335016 3.365935 3.922599 16 H 2.317696 2.517912 3.029378 2.765864 3.470934 6 7 8 9 10 6 H 0.000000 7 H 2.424093 0.000000 8 H 3.053949 1.806130 0.000000 9 C 3.172480 2.522810 2.493676 0.000000 10 H 4.010241 2.687198 2.678439 1.078049 0.000000 11 H 2.851693 2.545407 3.146377 1.070376 1.753832 12 C 3.528284 3.448655 2.735994 1.369713 2.117322 13 C 3.136011 3.991681 3.352479 2.407437 3.380762 14 H 4.370900 3.959591 2.825680 2.100410 2.417299 15 H 3.967707 4.912683 3.999138 3.370935 4.251442 16 H 2.925093 4.220105 4.013229 2.720523 3.774947 11 12 13 14 15 11 H 0.000000 12 C 2.185482 0.000000 13 C 2.794161 1.406646 0.000000 14 H 3.092722 1.075141 2.138559 0.000000 15 H 3.853215 2.145071 1.077338 2.454120 0.000000 16 H 2.686292 2.142651 1.076702 3.067427 1.797752 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.475637 -0.521756 0.198190 2 1 0 -2.278994 -1.056551 -0.280364 3 1 0 -1.421594 -0.687433 1.260673 4 6 0 -1.154469 0.761183 -0.283976 5 6 0 -0.181773 1.520909 0.313660 6 1 0 -1.446370 0.998698 -1.291449 7 1 0 0.040987 2.491253 -0.093002 8 1 0 -0.033478 1.446857 1.378663 9 6 0 1.519375 0.457851 -0.303281 10 1 0 2.303444 1.058394 0.128892 11 1 0 1.391879 0.725086 -1.331889 12 6 0 1.192813 -0.737966 0.279379 13 6 0 0.118007 -1.497765 -0.216757 14 1 0 1.519369 -0.912181 1.288803 15 1 0 -0.161162 -2.401608 0.298790 16 1 0 -0.023976 -1.557253 -1.282398 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6026890 4.0814621 2.4995173 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.4620321280 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\optimistation_chair_TS_attempt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.911774 -0.004471 0.005904 0.410625 Ang= -48.50 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724661. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.617595977 A.U. after 14 cycles NFock= 14 Conv=0.17D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006344561 -0.016087370 0.012879633 2 1 0.000277769 -0.001775013 0.003150483 3 1 -0.000269314 0.004553486 -0.006389398 4 6 -0.009703836 0.003981978 -0.005442792 5 6 0.002672792 0.015323845 -0.022109486 6 1 -0.000704106 0.000949980 -0.000891154 7 1 -0.001044811 -0.001134640 0.003274472 8 1 0.000479906 0.000057993 0.006551727 9 6 -0.011648034 -0.016418447 0.007874882 10 1 0.000900880 -0.003325786 -0.004601924 11 1 0.013531098 0.001342483 0.001266698 12 6 -0.004838584 0.007099703 0.005283578 13 6 0.017822501 0.013062632 -0.015573792 14 1 0.000144842 -0.000426312 0.001878517 15 1 -0.000395024 -0.003625457 0.009067254 16 1 -0.000881517 -0.003579077 0.003781302 ------------------------------------------------------------------- Cartesian Forces: Max 0.022109486 RMS 0.008055928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028358467 RMS 0.007694617 Search for a saddle point. Step number 13 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.32111 -0.01165 0.00566 0.01270 0.01851 Eigenvalues --- 0.02102 0.02359 0.02676 0.03448 0.03491 Eigenvalues --- 0.04413 0.04879 0.05710 0.06497 0.08269 Eigenvalues --- 0.09000 0.10815 0.12076 0.12397 0.13243 Eigenvalues --- 0.13988 0.15436 0.16527 0.18125 0.20625 Eigenvalues --- 0.27469 0.32870 0.34717 0.36784 0.39194 Eigenvalues --- 0.39377 0.40025 0.40161 0.40192 0.40358 Eigenvalues --- 0.40499 0.41353 0.48423 0.54895 0.66135 Eigenvalues --- 0.78448 1.60073 Eigenvectors required to have negative eigenvalues: R8 R3 R13 R9 R12 1 0.28917 0.26776 0.26567 0.24491 -0.22101 R4 D22 D30 D3 D11 1 -0.22051 -0.21880 0.20756 0.20610 -0.20307 RFO step: Lambda0=3.272120401D-03 Lambda=-1.56369873D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.567 Iteration 1 RMS(Cart)= 0.07853792 RMS(Int)= 0.00328820 Iteration 2 RMS(Cart)= 0.00419919 RMS(Int)= 0.00128308 Iteration 3 RMS(Cart)= 0.00001676 RMS(Int)= 0.00128305 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00128305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03565 -0.00087 0.00000 -0.00273 -0.00273 2.03292 R2 2.03463 -0.00029 0.00000 -0.00075 -0.00075 2.03389 R3 2.66013 0.00091 0.00000 -0.02142 -0.02142 2.63872 R4 2.59140 -0.01882 0.00000 0.01316 0.01316 2.60456 R5 2.03233 0.00053 0.00000 -0.00048 -0.00048 2.03185 R6 2.03228 0.00052 0.00000 0.00264 0.00264 2.03492 R7 2.03679 -0.00409 0.00000 -0.00540 -0.00372 2.03307 R8 4.55794 0.00435 0.00000 0.09313 0.09519 4.65314 R9 4.71236 0.00531 0.00000 0.16424 0.16223 4.87459 R10 2.03722 0.00032 0.00000 -0.00088 -0.00088 2.03633 R11 2.02272 0.00195 0.00000 0.01912 0.01756 2.04027 R12 2.58838 0.00171 0.00000 0.01133 0.01133 2.59971 R13 2.65818 0.01767 0.00000 -0.00296 -0.00296 2.65521 R14 2.03172 -0.00026 0.00000 0.00050 0.00050 2.03222 R15 2.03587 -0.00013 0.00000 -0.00032 -0.00032 2.03556 R16 2.03467 -0.00092 0.00000 -0.00040 -0.00040 2.03428 A1 1.98169 -0.00031 0.00000 -0.00296 -0.00294 1.97876 A2 2.06060 0.00281 0.00000 0.03263 0.03265 2.09325 A3 2.05646 -0.00481 0.00000 -0.02217 -0.02215 2.03431 A4 2.11470 -0.02836 0.00000 -0.05176 -0.05391 2.06078 A5 2.04904 0.01417 0.00000 0.03151 0.02872 2.07776 A6 2.06966 0.01137 0.00000 -0.01409 -0.01588 2.05378 A7 2.07374 0.00914 0.00000 -0.01644 -0.01780 2.05593 A8 2.08307 -0.00573 0.00000 -0.00799 -0.00897 2.07410 A9 1.55345 -0.00768 0.00000 -0.04009 -0.04051 1.51294 A10 1.99011 0.00206 0.00000 -0.03361 -0.03730 1.95280 A11 1.47523 0.00350 0.00000 0.03788 0.03735 1.51258 A12 2.16723 -0.00169 0.00000 0.10645 0.10712 2.27435 A13 0.98420 0.00333 0.00000 -0.08444 -0.08564 0.89856 A14 1.53237 -0.00534 0.00000 -0.05328 -0.05437 1.47800 A15 2.06573 -0.00541 0.00000 0.03704 0.03770 2.10343 A16 1.48155 0.01565 0.00000 0.07189 0.07529 1.55684 A17 1.91006 0.01071 0.00000 0.04582 0.04579 1.95585 A18 2.08198 0.00661 0.00000 0.02305 0.02279 2.10477 A19 2.21225 -0.01881 0.00000 -0.09203 -0.09315 2.11910 A20 1.05235 0.00412 0.00000 -0.05117 -0.05258 0.99977 A21 2.09868 0.00771 0.00000 0.00435 0.00421 2.10289 A22 2.05832 -0.00274 0.00000 -0.01095 -0.01108 2.04724 A23 2.06656 -0.00325 0.00000 -0.00352 -0.00368 2.06288 A24 2.07416 -0.00555 0.00000 0.00341 0.00297 2.07713 A25 2.07109 -0.00405 0.00000 0.01735 0.01691 2.08800 A26 1.97480 0.00166 0.00000 0.00873 0.00823 1.98302 D1 3.09295 0.00631 0.00000 0.06580 0.06652 -3.12372 D2 -0.38712 -0.00043 0.00000 -0.04917 -0.04990 -0.43702 D3 0.60604 0.01005 0.00000 0.05523 0.05596 0.66200 D4 -2.87403 0.00331 0.00000 -0.05974 -0.06046 -2.93449 D5 3.12919 -0.00899 0.00000 -0.01436 -0.01370 3.11549 D6 -0.58136 0.00212 0.00000 -0.13546 -0.13464 -0.71599 D7 1.67713 -0.00796 0.00000 -0.03679 -0.03588 1.64126 D8 0.32995 -0.00257 0.00000 0.09348 0.09255 0.42250 D9 2.90259 0.00853 0.00000 -0.02761 -0.02839 2.87421 D10 -1.12210 -0.00154 0.00000 0.07106 0.07037 -1.05173 D11 1.84899 -0.01720 0.00000 0.04493 0.04497 1.89395 D12 -1.83572 -0.00423 0.00000 -0.06580 -0.06388 -1.89960 D13 -0.08765 0.00106 0.00000 0.02019 0.02042 -0.06723 D14 -1.99365 0.01210 0.00000 -0.05213 -0.05149 -2.04514 D15 2.21129 0.00223 0.00000 -0.03758 -0.03479 2.17650 D16 0.19681 -0.00241 0.00000 -0.04612 -0.04698 0.14983 D17 2.12313 0.00577 0.00000 -0.02242 -0.02322 2.09992 D18 0.18653 -0.00262 0.00000 -0.05115 -0.05049 0.13605 D19 -2.07146 0.01162 0.00000 0.00064 -0.00291 -2.07437 D20 -0.07954 0.00135 0.00000 0.02559 0.02441 -0.05514 D21 -1.79503 0.00382 0.00000 0.04696 0.04595 -1.74908 D22 1.77158 0.00470 0.00000 0.09433 0.09211 1.86369 D23 1.59544 0.00211 0.00000 0.03249 0.03044 1.62588 D24 -1.17644 -0.00228 0.00000 0.06345 0.06134 -1.11510 D25 3.07168 0.00394 0.00000 0.00873 0.00883 3.08050 D26 0.29979 -0.00045 0.00000 0.03970 0.03973 0.33952 D27 -0.53200 0.00301 0.00000 -0.04177 -0.03972 -0.57172 D28 2.97930 -0.00138 0.00000 -0.01081 -0.00882 2.97048 D29 -3.07058 -0.01084 0.00000 -0.03600 -0.03586 -3.10644 D30 0.69339 0.00212 0.00000 -0.08933 -0.08942 0.60397 D31 -0.30041 -0.00631 0.00000 -0.06864 -0.06855 -0.36895 D32 -2.81963 0.00665 0.00000 -0.12197 -0.12211 -2.94173 Item Value Threshold Converged? Maximum Force 0.028358 0.000450 NO RMS Force 0.007695 0.000300 NO Maximum Displacement 0.290111 0.001800 NO RMS Displacement 0.080093 0.001200 NO Predicted change in Energy=-5.930770D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.101329 1.174578 -1.827772 2 1 0 2.071662 1.638434 -1.852018 3 1 0 1.028104 0.304551 -2.457123 4 6 0 -0.045519 1.963444 -1.717231 5 6 0 -1.267594 1.328032 -1.668024 6 1 0 0.030872 2.934869 -1.262725 7 1 0 -2.147301 1.939243 -1.558007 8 1 0 -1.441835 0.487369 -2.316397 9 6 0 -1.105311 0.500937 0.241044 10 1 0 -2.087528 0.058809 0.271920 11 1 0 -1.063115 1.433459 0.783539 12 6 0 0.011746 -0.285482 0.078861 13 6 0 1.284540 0.298800 -0.034520 14 1 0 -0.133271 -1.270364 -0.327926 15 1 0 2.139102 -0.337369 -0.193608 16 1 0 1.510425 1.194132 0.518827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075777 0.000000 3 H 1.076286 1.798446 0.000000 4 C 1.396348 2.146218 2.109984 0.000000 5 C 2.379257 3.358695 2.634468 1.378274 0.000000 6 H 2.136301 2.488541 3.056081 1.075211 2.105281 7 H 3.348295 4.239879 3.682909 2.107943 1.076831 8 H 2.679308 3.726293 2.480690 2.118371 1.075854 9 C 3.098879 3.970890 3.445306 2.664006 2.086855 10 H 3.977745 4.930029 4.149124 3.428434 2.458984 11 H 3.401585 4.100610 4.018647 2.751406 2.462334 12 C 2.637085 3.416577 2.795056 2.878697 2.700324 13 C 2.004073 2.391125 2.436145 2.715072 3.200163 14 H 3.122742 3.955463 2.891821 3.520708 3.135955 15 H 2.456308 2.580440 2.601899 3.519622 4.068544 16 H 2.382073 2.476549 3.143289 2.830682 3.538027 6 7 8 9 10 6 H 0.000000 7 H 2.413068 0.000000 8 H 3.044561 1.783473 0.000000 9 C 3.078354 2.528053 2.579523 0.000000 10 H 3.887734 2.624545 2.701845 1.077581 0.000000 11 H 2.763735 2.629470 3.263146 1.079667 1.789090 12 C 3.488679 3.505741 2.906452 1.375708 2.136061 13 C 3.166865 4.097511 3.560287 2.414163 3.394458 14 H 4.311007 3.983841 2.959051 2.099070 2.438367 15 H 4.036730 5.041607 4.243765 3.379038 4.270606 16 H 2.897097 4.271696 4.153775 2.720250 3.780898 11 12 13 14 15 11 H 0.000000 12 C 2.146312 0.000000 13 C 2.732792 1.405078 0.000000 14 H 3.067674 1.075406 2.135076 0.000000 15 H 3.787458 2.145362 1.077171 2.460122 0.000000 16 H 2.598164 2.151480 1.076492 3.080985 1.802302 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.440635 -1.448394 0.232329 2 1 0 -0.342123 -2.418715 -0.221619 3 1 0 -0.373026 -1.470540 1.306261 4 6 0 -1.311379 -0.506310 -0.319095 5 6 0 -1.391668 0.731986 0.280751 6 1 0 -1.558514 -0.572239 -1.363441 7 1 0 -2.046059 1.463255 -0.162625 8 1 0 -1.396079 0.788841 1.355093 9 6 0 0.479189 1.465845 -0.281664 10 1 0 0.367187 2.445644 0.152652 11 1 0 0.301742 1.471629 -1.346633 12 6 0 1.301030 0.530440 0.303289 13 6 0 1.389192 -0.769465 -0.222752 14 1 0 1.560882 0.679282 1.336160 15 1 0 2.014937 -1.492432 0.273289 16 1 0 1.316681 -0.919336 -1.286292 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6153225 3.9791938 2.4802704 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5023473032 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\optimistation_chair_TS_attempt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.886267 0.008605 0.009627 -0.462995 Ang= 55.18 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724675. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.614966467 A.U. after 14 cycles NFock= 14 Conv=0.31D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011923265 -0.001226467 0.002427494 2 1 -0.000565033 0.002399174 -0.002871920 3 1 0.001795387 -0.001479215 0.002336389 4 6 0.001602152 -0.006023405 0.008759323 5 6 -0.005559818 0.019060483 -0.013338968 6 1 0.001728656 0.001975980 -0.003310275 7 1 -0.001266196 -0.001345145 0.005439409 8 1 0.002764117 -0.007637444 0.009846517 9 6 -0.011439834 -0.002895961 0.002199283 10 1 0.002592562 -0.003193946 0.000334103 11 1 0.004276911 -0.002839171 -0.004144071 12 6 0.002181052 0.004201475 0.001608226 13 6 -0.008777958 0.003059350 -0.014262012 14 1 0.002072901 -0.001722064 0.003105040 15 1 -0.001182301 0.000189617 -0.000133720 16 1 -0.002145863 -0.002523262 0.002005182 ------------------------------------------------------------------- Cartesian Forces: Max 0.019060483 RMS 0.005825697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016792192 RMS 0.005695687 Search for a saddle point. Step number 14 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.32323 -0.00042 0.00865 0.01490 0.01867 Eigenvalues --- 0.02079 0.02476 0.02784 0.03461 0.03515 Eigenvalues --- 0.04464 0.05027 0.05703 0.06351 0.08001 Eigenvalues --- 0.08808 0.10866 0.12075 0.12371 0.13265 Eigenvalues --- 0.13786 0.15264 0.16508 0.19210 0.20660 Eigenvalues --- 0.27015 0.33209 0.35493 0.36867 0.39202 Eigenvalues --- 0.39496 0.40026 0.40160 0.40192 0.40378 Eigenvalues --- 0.40500 0.41391 0.48454 0.54903 0.71336 Eigenvalues --- 0.79547 1.59875 Eigenvectors required to have negative eigenvalues: R8 R13 R3 R9 R4 1 -0.27666 -0.26809 -0.26555 -0.23933 0.22362 R12 D22 D30 D11 D3 1 0.21998 0.21789 -0.21152 0.21063 -0.20444 RFO step: Lambda0=4.254874557D-04 Lambda=-9.10175028D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.389 Iteration 1 RMS(Cart)= 0.04266904 RMS(Int)= 0.00198677 Iteration 2 RMS(Cart)= 0.00223762 RMS(Int)= 0.00070168 Iteration 3 RMS(Cart)= 0.00000291 RMS(Int)= 0.00070168 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00070168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03292 0.00059 0.00000 -0.00092 -0.00092 2.03200 R2 2.03389 -0.00029 0.00000 -0.00023 -0.00023 2.03365 R3 2.63872 0.01083 0.00000 -0.00468 -0.00468 2.63403 R4 2.60456 0.01235 0.00000 -0.00483 -0.00483 2.59973 R5 2.03185 0.00051 0.00000 -0.00140 -0.00140 2.03045 R6 2.03492 0.00083 0.00000 -0.00199 -0.00199 2.03292 R7 2.03307 0.00636 0.00000 -0.00941 -0.00944 2.02363 R8 4.65314 -0.00310 0.00000 -0.18233 -0.18226 4.47088 R9 4.87459 -0.00766 0.00000 -0.15340 -0.15345 4.72114 R10 2.03633 -0.00104 0.00000 -0.00044 -0.00044 2.03589 R11 2.04027 0.00034 0.00000 -0.00748 -0.00750 2.03278 R12 2.59971 -0.00730 0.00000 -0.00224 -0.00224 2.59747 R13 2.65521 -0.00966 0.00000 0.00221 0.00221 2.65742 R14 2.03222 0.00012 0.00000 0.00047 0.00047 2.03269 R15 2.03556 -0.00103 0.00000 -0.00004 -0.00004 2.03552 R16 2.03428 -0.00152 0.00000 0.00086 0.00086 2.03513 A1 1.97876 -0.00040 0.00000 0.00673 0.00674 1.98549 A2 2.09325 -0.00475 0.00000 0.00297 0.00297 2.09622 A3 2.03431 0.00480 0.00000 -0.00847 -0.00846 2.02585 A4 2.06078 0.01679 0.00000 0.00125 0.00023 2.06101 A5 2.07776 -0.01097 0.00000 0.01440 0.01331 2.09107 A6 2.05378 -0.00395 0.00000 0.01787 0.01683 2.07061 A7 2.05593 0.00182 0.00000 0.00893 0.00761 2.06354 A8 2.07410 0.00185 0.00000 0.02252 0.02075 2.09485 A9 1.51294 -0.00142 0.00000 -0.00785 -0.00797 1.50497 A10 1.95280 0.00047 0.00000 0.02833 0.02686 1.97966 A11 1.51258 0.00160 0.00000 -0.00589 -0.00559 1.50699 A12 2.27435 -0.00575 0.00000 -0.07571 -0.07550 2.19884 A13 0.89856 0.00346 0.00000 0.07569 0.07505 0.97361 A14 1.47800 0.00743 0.00000 0.01360 0.01318 1.49118 A15 2.10343 0.00185 0.00000 -0.08654 -0.08579 2.01765 A16 1.55684 -0.01328 0.00000 -0.01981 -0.01868 1.53816 A17 1.95585 -0.00015 0.00000 0.00002 -0.00127 1.95458 A18 2.10477 0.00053 0.00000 0.00043 -0.00088 2.10389 A19 2.11910 0.00222 0.00000 0.04314 0.04084 2.15994 A20 0.99977 0.00049 0.00000 0.08596 0.08558 1.08535 A21 2.10289 -0.01199 0.00000 0.03149 0.03032 2.13322 A22 2.04724 0.00781 0.00000 0.00523 0.00409 2.05134 A23 2.06288 0.00193 0.00000 -0.00622 -0.00749 2.05539 A24 2.07713 0.00049 0.00000 -0.00784 -0.00784 2.06929 A25 2.08800 -0.00402 0.00000 0.00166 0.00166 2.08967 A26 1.98302 0.00188 0.00000 0.00759 0.00759 1.99061 D1 -3.12372 -0.00429 0.00000 -0.01537 -0.01541 -3.13913 D2 -0.43702 -0.00086 0.00000 0.06810 0.06813 -0.36889 D3 0.66200 -0.00373 0.00000 -0.01965 -0.01968 0.64232 D4 -2.93449 -0.00030 0.00000 0.06382 0.06385 -2.87063 D5 3.11549 -0.00413 0.00000 0.03253 0.03257 -3.13513 D6 -0.71599 0.00226 0.00000 0.13295 0.13347 -0.58252 D7 1.64126 -0.00499 0.00000 0.04440 0.04414 1.68539 D8 0.42250 -0.00557 0.00000 -0.04895 -0.04911 0.37339 D9 2.87421 0.00082 0.00000 0.05146 0.05179 2.92600 D10 -1.05173 -0.00644 0.00000 -0.03708 -0.03754 -1.08927 D11 1.89395 -0.00505 0.00000 -0.05978 -0.06026 1.83369 D12 -1.89960 0.00144 0.00000 0.02802 0.02909 -1.87051 D13 -0.06723 0.00055 0.00000 -0.00134 -0.00170 -0.06893 D14 -2.04514 0.00077 0.00000 0.01637 0.01569 -2.02945 D15 2.17650 -0.00104 0.00000 0.00605 0.00663 2.18313 D16 0.14983 -0.00113 0.00000 -0.00044 0.00029 0.15012 D17 2.09992 0.00413 0.00000 -0.00458 -0.00483 2.09509 D18 0.13605 -0.00042 0.00000 -0.00033 0.00030 0.13635 D19 -2.07437 0.00568 0.00000 -0.00280 -0.00461 -2.07898 D20 -0.05514 -0.00018 0.00000 -0.00205 -0.00242 -0.05755 D21 -1.74908 -0.01031 0.00000 0.02249 0.02219 -1.72689 D22 1.86369 -0.01591 0.00000 -0.06883 -0.07007 1.79362 D23 1.62588 -0.01033 0.00000 0.00022 -0.00004 1.62584 D24 -1.11510 -0.00481 0.00000 -0.08118 -0.08180 -1.19690 D25 3.08050 -0.00965 0.00000 0.00420 0.00424 3.08474 D26 0.33952 -0.00412 0.00000 -0.07720 -0.07752 0.26200 D27 -0.57172 -0.00370 0.00000 0.10448 0.10524 -0.46648 D28 2.97048 0.00183 0.00000 0.02309 0.02349 2.99396 D29 -3.10644 0.00199 0.00000 0.01933 0.01943 -3.08701 D30 0.60397 0.00455 0.00000 0.01424 0.01435 0.61832 D31 -0.36895 -0.00231 0.00000 0.10410 0.10399 -0.26496 D32 -2.94173 0.00026 0.00000 0.09901 0.09891 -2.84283 Item Value Threshold Converged? Maximum Force 0.016792 0.000450 NO RMS Force 0.005696 0.000300 NO Maximum Displacement 0.176165 0.001800 NO RMS Displacement 0.043023 0.001200 NO Predicted change in Energy=-3.557126D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103766 1.200135 -1.822225 2 1 0 2.072958 1.665441 -1.842264 3 1 0 1.021239 0.342262 -2.466716 4 6 0 -0.043779 1.980372 -1.690905 5 6 0 -1.262030 1.341707 -1.667054 6 1 0 0.027284 2.969507 -1.277329 7 1 0 -2.149591 1.942102 -1.571886 8 1 0 -1.410827 0.449865 -2.240824 9 6 0 -1.115221 0.491594 0.239597 10 1 0 -2.091995 0.038643 0.277322 11 1 0 -1.106478 1.468274 0.690317 12 6 0 0.008038 -0.283027 0.073584 13 6 0 1.292892 0.275512 -0.047697 14 1 0 -0.131451 -1.296157 -0.259799 15 1 0 2.126025 -0.383308 -0.226848 16 1 0 1.545476 1.160522 0.511566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075289 0.000000 3 H 1.076162 1.801904 0.000000 4 C 1.393870 2.145382 2.102272 0.000000 5 C 2.375102 3.355242 2.617569 1.375718 0.000000 6 H 2.141589 2.490888 3.050410 1.074469 2.112806 7 H 3.346269 4.240232 3.662563 2.109521 1.075777 8 H 2.657312 3.711231 2.444903 2.124544 1.070857 9 C 3.110794 3.984539 3.451216 2.662947 2.092740 10 H 3.996254 4.948329 4.161028 3.440846 2.483429 11 H 3.357073 4.069601 3.970130 2.657403 2.365885 12 C 2.644707 3.425040 2.805474 2.870380 2.698639 13 C 2.009886 2.400182 2.435139 2.719075 3.207292 14 H 3.193494 4.016799 2.980535 3.576505 3.196389 15 H 2.469318 2.609551 2.600772 3.526825 4.065562 16 H 2.375554 2.464487 3.132816 2.837034 3.558273 6 7 8 9 10 6 H 0.000000 7 H 2.425100 0.000000 8 H 3.056973 1.794442 0.000000 9 C 3.121928 2.540741 2.498321 0.000000 10 H 3.936781 2.654439 2.640862 1.077347 0.000000 11 H 2.722269 2.535776 3.117911 1.075699 1.784840 12 C 3.521976 3.509150 2.811902 1.374521 2.134273 13 C 3.220460 4.117204 3.485729 2.434798 3.408696 14 H 4.388217 4.034945 2.934255 2.100774 2.431856 15 H 4.092627 5.049510 4.154468 3.389499 4.268949 16 H 2.962681 4.313370 4.101269 2.756944 3.813749 11 12 13 14 15 11 H 0.000000 12 C 2.165539 0.000000 13 C 2.779266 1.406246 0.000000 14 H 3.081473 1.075655 2.131639 0.000000 15 H 3.836486 2.141538 1.077149 2.435277 0.000000 16 H 2.675728 2.153921 1.076947 3.072841 1.807126 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.465272 -1.444881 0.232281 2 1 0 -0.387880 -2.417299 -0.220112 3 1 0 -0.396366 -1.459512 1.306135 4 6 0 -1.316020 -0.485355 -0.313989 5 6 0 -1.380600 0.745820 0.296451 6 1 0 -1.627148 -0.568851 -1.339031 7 1 0 -2.041000 1.486119 -0.119632 8 1 0 -1.268878 0.823801 1.358606 9 6 0 0.493926 1.467803 -0.290453 10 1 0 0.417755 2.451551 0.142114 11 1 0 0.191088 1.457104 -1.322588 12 6 0 1.308210 0.516569 0.276472 13 6 0 1.383379 -0.797572 -0.218413 14 1 0 1.661459 0.696425 1.276422 15 1 0 2.002223 -1.509235 0.301988 16 1 0 1.307010 -0.974408 -1.277994 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6061148 3.9807046 2.4687993 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4438127662 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\optimistation_chair_TS_attempt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 0.002241 -0.006858 0.006632 Ang= 1.12 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724633. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.616498032 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013991628 -0.006321783 0.005906266 2 1 -0.000461691 0.002354456 -0.003214940 3 1 0.002994633 -0.001306902 0.002220390 4 6 -0.003907206 -0.004787323 0.000812639 5 6 -0.002474735 0.017075972 -0.011146147 6 1 0.001007772 0.001008648 -0.001476527 7 1 -0.001984233 -0.002086049 0.004928993 8 1 0.001764828 -0.004382843 0.002753408 9 6 -0.008284458 -0.000662762 -0.000532187 10 1 0.002617761 -0.003311310 0.000237972 11 1 0.007154337 -0.005106456 0.004227740 12 6 0.000416382 0.001473082 0.008680610 13 6 -0.010683462 0.008875470 -0.016599402 14 1 0.000501757 -0.000227950 0.000669271 15 1 -0.000925106 0.000596946 0.000874812 16 1 -0.001728209 -0.003191195 0.001657102 ------------------------------------------------------------------- Cartesian Forces: Max 0.017075972 RMS 0.005731792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019841509 RMS 0.006517345 Search for a saddle point. Step number 15 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.27439 0.00385 0.01329 0.01790 0.01934 Eigenvalues --- 0.02137 0.02599 0.02739 0.03424 0.03515 Eigenvalues --- 0.04586 0.04992 0.05778 0.06636 0.08132 Eigenvalues --- 0.09035 0.11116 0.12085 0.12393 0.13544 Eigenvalues --- 0.14035 0.15557 0.16602 0.19305 0.20760 Eigenvalues --- 0.27821 0.32942 0.36000 0.36863 0.39204 Eigenvalues --- 0.39572 0.40060 0.40170 0.40193 0.40396 Eigenvalues --- 0.40503 0.41436 0.48625 0.54926 0.71805 Eigenvalues --- 0.83397 1.64073 Eigenvectors required to have negative eigenvalues: R13 R3 R9 D22 D3 1 -0.27656 -0.25471 -0.24783 0.24590 -0.22745 R4 D11 R8 R12 D30 1 0.21792 0.21715 -0.21684 0.21530 -0.18737 RFO step: Lambda0=1.328480487D-03 Lambda=-7.80811547D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04904450 RMS(Int)= 0.00245211 Iteration 2 RMS(Cart)= 0.00389801 RMS(Int)= 0.00154364 Iteration 3 RMS(Cart)= 0.00000929 RMS(Int)= 0.00154364 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00154364 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03200 0.00066 0.00000 0.00151 0.00151 2.03351 R2 2.03365 -0.00052 0.00000 -0.00106 -0.00106 2.03259 R3 2.63403 0.01609 0.00000 0.00330 0.00330 2.63733 R4 2.59973 0.00779 0.00000 0.00362 0.00362 2.60335 R5 2.03045 0.00043 0.00000 0.00235 0.00235 2.03280 R6 2.03292 0.00091 0.00000 -0.00005 -0.00005 2.03287 R7 2.02363 0.00445 0.00000 0.00595 0.00607 2.02970 R8 4.47088 0.00222 0.00000 0.09975 0.10017 4.57105 R9 4.72114 -0.00413 0.00000 -0.13065 -0.13099 4.59015 R10 2.03589 -0.00097 0.00000 -0.00205 -0.00205 2.03384 R11 2.03278 -0.00226 0.00000 -0.00713 -0.00743 2.02534 R12 2.59747 -0.01382 0.00000 0.01360 0.01360 2.61107 R13 2.65742 -0.00848 0.00000 -0.01776 -0.01776 2.63966 R14 2.03269 -0.00006 0.00000 0.00042 0.00042 2.03312 R15 2.03552 -0.00123 0.00000 -0.00148 -0.00148 2.03403 R16 2.03513 -0.00217 0.00000 -0.00185 -0.00185 2.03328 A1 1.98549 -0.00135 0.00000 0.00776 0.00743 1.99292 A2 2.09622 -0.00515 0.00000 -0.01352 -0.01379 2.08243 A3 2.02585 0.00616 0.00000 0.03180 0.03152 2.05737 A4 2.06101 0.01443 0.00000 0.04615 0.04587 2.10688 A5 2.09107 -0.00969 0.00000 -0.03131 -0.03169 2.05939 A6 2.07061 -0.00444 0.00000 -0.00166 -0.00184 2.06877 A7 2.06354 0.00527 0.00000 0.02970 0.02838 2.09192 A8 2.09485 -0.00278 0.00000 0.02616 0.02491 2.11976 A9 1.50497 -0.00247 0.00000 0.03193 0.03253 1.53750 A10 1.97966 0.00011 0.00000 0.00281 -0.00101 1.97864 A11 1.50699 0.00184 0.00000 -0.03867 -0.04002 1.46698 A12 2.19884 -0.00175 0.00000 -0.09095 -0.09080 2.10804 A13 0.97361 -0.00052 0.00000 0.05489 0.05446 1.02807 A14 1.49118 0.00679 0.00000 0.03373 0.03303 1.52421 A15 2.01765 0.00610 0.00000 0.07938 0.07938 2.09702 A16 1.53816 -0.01421 0.00000 0.04075 0.04401 1.58217 A17 1.95458 0.00247 0.00000 0.02171 0.01482 1.96940 A18 2.10389 0.00393 0.00000 -0.04091 -0.04538 2.05852 A19 2.15994 -0.00473 0.00000 -0.04278 -0.04745 2.11249 A20 1.08535 -0.00370 0.00000 -0.04851 -0.04897 1.03638 A21 2.13322 -0.01984 0.00000 -0.01471 -0.01557 2.11764 A22 2.05134 0.00995 0.00000 -0.01247 -0.01327 2.03807 A23 2.05539 0.00740 0.00000 0.00631 0.00530 2.06069 A24 2.06929 0.00067 0.00000 0.01202 0.01196 2.08125 A25 2.08967 -0.00360 0.00000 -0.02327 -0.02334 2.06633 A26 1.99061 0.00104 0.00000 0.00000 -0.00008 1.99054 D1 -3.13913 -0.00268 0.00000 -0.02564 -0.02531 3.11875 D2 -0.36889 -0.00264 0.00000 0.01311 0.01295 -0.35594 D3 0.64232 -0.00182 0.00000 -0.07113 -0.07096 0.57136 D4 -2.87063 -0.00177 0.00000 -0.03238 -0.03270 -2.90333 D5 -3.13513 -0.00605 0.00000 -0.06825 -0.06852 3.07954 D6 -0.58252 -0.00118 0.00000 0.04053 0.04102 -0.54150 D7 1.68539 -0.00615 0.00000 -0.03786 -0.03752 1.64787 D8 0.37339 -0.00490 0.00000 -0.09995 -0.10060 0.27279 D9 2.92600 -0.00002 0.00000 0.00883 0.00894 2.93494 D10 -1.08927 -0.00499 0.00000 -0.06957 -0.06960 -1.15887 D11 1.83369 -0.00707 0.00000 -0.02185 -0.02219 1.81150 D12 -1.87051 -0.00071 0.00000 0.09011 0.08950 -1.78101 D13 -0.06893 0.00085 0.00000 -0.01690 -0.01497 -0.08390 D14 -2.02945 0.00486 0.00000 0.02063 0.02038 -2.00907 D15 2.18313 -0.00052 0.00000 -0.01010 -0.00839 2.17475 D16 0.15012 -0.00159 0.00000 0.04289 0.04001 0.19013 D17 2.09509 0.00581 0.00000 0.10066 0.10069 2.19577 D18 0.13635 -0.00090 0.00000 0.05141 0.05269 0.18904 D19 -2.07898 0.01078 0.00000 0.05200 0.05010 -2.02888 D20 -0.05755 0.00019 0.00000 -0.02410 -0.02557 -0.08312 D21 -1.72689 -0.01200 0.00000 -0.11179 -0.11431 -1.84120 D22 1.79362 -0.01771 0.00000 0.06903 0.06755 1.86116 D23 1.62584 -0.00996 0.00000 -0.03333 -0.03288 1.59296 D24 -1.19690 -0.00266 0.00000 0.04021 0.04023 -1.15668 D25 3.08474 -0.01093 0.00000 0.03439 0.03231 3.11705 D26 0.26200 -0.00363 0.00000 0.10792 0.10542 0.36741 D27 -0.46648 -0.00528 0.00000 -0.14851 -0.14623 -0.61271 D28 2.99396 0.00202 0.00000 -0.07497 -0.07312 2.92084 D29 -3.08701 0.00260 0.00000 0.00838 0.00856 -3.07844 D30 0.61832 0.00590 0.00000 0.02991 0.03005 0.64837 D31 -0.26496 -0.00428 0.00000 -0.06858 -0.06873 -0.33369 D32 -2.84283 -0.00098 0.00000 -0.04706 -0.04724 -2.89006 Item Value Threshold Converged? Maximum Force 0.019842 0.000450 NO RMS Force 0.006517 0.000300 NO Maximum Displacement 0.129386 0.001800 NO RMS Displacement 0.048933 0.001200 NO Predicted change in Energy=-3.967895D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.137378 1.203740 -1.839975 2 1 0 2.093702 1.694646 -1.889137 3 1 0 1.077498 0.296810 -2.415132 4 6 0 -0.019928 1.973234 -1.712450 5 6 0 -1.261006 1.376490 -1.673806 6 1 0 0.079631 2.976620 -1.337669 7 1 0 -2.139554 1.977349 -1.517731 8 1 0 -1.459046 0.460532 -2.198622 9 6 0 -1.137621 0.482649 0.208920 10 1 0 -2.085587 -0.020543 0.289533 11 1 0 -1.114040 1.413087 0.740342 12 6 0 -0.001585 -0.293242 0.080232 13 6 0 1.261817 0.286136 -0.058755 14 1 0 -0.139375 -1.298862 -0.276501 15 1 0 2.117012 -0.348419 -0.215408 16 1 0 1.477008 1.183217 0.494998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076086 0.000000 3 H 1.075599 1.806457 0.000000 4 C 1.395615 2.139220 2.123324 0.000000 5 C 2.410332 3.376634 2.680275 1.377633 0.000000 6 H 2.124675 2.450318 3.055821 1.075711 2.114406 7 H 3.382395 4.258911 3.738845 2.128556 1.075750 8 H 2.724409 3.773704 2.551027 2.143757 1.074072 9 C 3.145403 4.038841 3.439032 2.676330 2.087782 10 H 4.052305 5.015470 4.173851 3.500005 2.546828 11 H 3.430852 4.157289 4.000741 2.743544 2.418895 12 C 2.688008 3.495761 2.781982 2.889803 2.729615 13 C 2.007542 2.454838 2.363598 2.687727 3.187773 14 H 3.215208 4.067962 2.932693 3.575308 3.219941 15 H 2.451142 2.641217 2.517081 3.492523 4.063649 16 H 2.359632 2.515148 3.068253 2.781684 3.498254 6 7 8 9 10 6 H 0.000000 7 H 2.440440 0.000000 8 H 3.072371 1.796507 0.000000 9 C 3.177031 2.493857 2.429005 0.000000 10 H 4.039671 2.694566 2.610537 1.076262 0.000000 11 H 2.861401 2.543416 3.108682 1.071765 1.789533 12 C 3.564973 3.504281 2.808122 1.381719 2.112164 13 C 3.204978 4.069169 3.465911 2.422307 3.379419 14 H 4.410644 4.034219 2.920881 2.099027 2.396296 15 H 4.057866 5.022310 4.168421 3.385759 4.245504 16 H 2.920209 4.214409 4.049478 2.721933 3.766077 11 12 13 14 15 11 H 0.000000 12 C 2.141229 0.000000 13 C 2.748322 1.396847 0.000000 14 H 3.055914 1.075879 2.126727 0.000000 15 H 3.802112 2.139837 1.076364 2.449154 0.000000 16 H 2.612769 2.130305 1.075966 3.060820 1.805599 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.817793 -1.314281 0.239787 2 1 0 -1.034616 -2.267213 -0.210625 3 1 0 -0.658476 -1.355313 1.302730 4 6 0 -1.398472 -0.160621 -0.289005 5 6 0 -1.162153 1.070964 0.281280 6 1 0 -1.763576 -0.197070 -1.300205 7 1 0 -1.570008 1.957726 -0.170987 8 1 0 -0.980034 1.175164 1.334658 9 6 0 0.836546 1.311504 -0.272051 10 1 0 1.085954 2.262244 0.166389 11 1 0 0.624063 1.379759 -1.320321 12 6 0 1.417413 0.178573 0.264799 13 6 0 1.121433 -1.093629 -0.230255 14 1 0 1.791704 0.255980 1.270498 15 1 0 1.547490 -1.957259 0.250555 16 1 0 0.975654 -1.209069 -1.290031 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5804341 3.9761820 2.4463023 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.0956547807 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\optimistation_chair_TS_attempt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992119 -0.000250 -0.003601 0.125247 Ang= -14.40 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724619. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618797072 A.U. after 13 cycles NFock= 13 Conv=0.60D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001271900 -0.011004047 0.006725891 2 1 -0.000455708 -0.000177419 0.000314722 3 1 0.001161492 0.002484964 -0.002959468 4 6 -0.002727785 -0.000692878 -0.003030753 5 6 -0.001926775 0.002817393 0.000988839 6 1 -0.000836115 0.000414245 -0.000979943 7 1 0.000769242 0.001008107 0.000150587 8 1 0.003627071 0.000733173 -0.000733656 9 6 0.000319055 -0.008345267 0.011285881 10 1 -0.001469786 0.001178774 -0.004180606 11 1 0.003269439 0.001234522 0.000078013 12 6 -0.005719688 0.002924286 -0.006045389 13 6 0.000960590 0.011810997 -0.007300710 14 1 0.001671907 -0.001426199 0.001998299 15 1 -0.000590986 -0.000125342 0.001204391 16 1 0.000676147 -0.002835308 0.002483902 ------------------------------------------------------------------- Cartesian Forces: Max 0.011810997 RMS 0.003977005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013359874 RMS 0.004872837 Search for a saddle point. Step number 16 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18890 0.01139 0.01368 0.01748 0.01854 Eigenvalues --- 0.01919 0.02499 0.02666 0.03236 0.03556 Eigenvalues --- 0.04617 0.04976 0.05678 0.06562 0.08298 Eigenvalues --- 0.09006 0.11124 0.12115 0.12378 0.13703 Eigenvalues --- 0.14079 0.15568 0.16588 0.19547 0.20635 Eigenvalues --- 0.27954 0.32610 0.36048 0.36845 0.39205 Eigenvalues --- 0.39589 0.40072 0.40171 0.40192 0.40399 Eigenvalues --- 0.40510 0.41447 0.48629 0.54920 0.72105 Eigenvalues --- 0.83926 1.65253 Eigenvectors required to have negative eigenvalues: R8 R13 R3 D11 R9 1 0.29220 0.27215 0.25674 -0.24169 0.21394 R4 R12 D3 D22 D7 1 -0.21257 -0.20571 0.20529 -0.20513 -0.17504 RFO step: Lambda0=2.644172544D-03 Lambda=-3.00717639D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02991819 RMS(Int)= 0.00104030 Iteration 2 RMS(Cart)= 0.00183971 RMS(Int)= 0.00050663 Iteration 3 RMS(Cart)= 0.00000228 RMS(Int)= 0.00050663 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03351 -0.00050 0.00000 -0.00101 -0.00101 2.03250 R2 2.03259 -0.00058 0.00000 -0.00342 -0.00342 2.02917 R3 2.63733 0.00606 0.00000 -0.01824 -0.01824 2.61909 R4 2.60335 -0.00532 0.00000 0.01805 0.01805 2.62140 R5 2.03280 -0.00003 0.00000 0.00090 0.00090 2.03370 R6 2.03287 -0.00004 0.00000 -0.00060 -0.00060 2.03227 R7 2.02970 -0.00239 0.00000 -0.00199 -0.00193 2.02777 R8 4.57105 0.00084 0.00000 -0.07236 -0.07229 4.49876 R9 4.59015 -0.00132 0.00000 -0.03120 -0.03126 4.55890 R10 2.03384 0.00043 0.00000 -0.00117 -0.00117 2.03267 R11 2.02534 -0.00089 0.00000 0.00758 0.00750 2.03284 R12 2.61107 -0.00757 0.00000 0.00625 0.00625 2.61732 R13 2.63966 0.00498 0.00000 -0.02206 -0.02206 2.61760 R14 2.03312 0.00046 0.00000 0.00036 0.00036 2.03348 R15 2.03403 -0.00057 0.00000 -0.00226 -0.00226 2.03177 R16 2.03328 -0.00095 0.00000 -0.00650 -0.00650 2.02678 A1 1.99292 -0.00065 0.00000 -0.00210 -0.00293 1.99000 A2 2.08243 -0.00069 0.00000 0.00262 0.00190 2.08433 A3 2.05737 -0.00024 0.00000 0.03445 0.03373 2.09110 A4 2.10688 -0.00900 0.00000 0.02108 0.02097 2.12785 A5 2.05939 0.00494 0.00000 -0.00677 -0.00691 2.05247 A6 2.06877 0.00305 0.00000 -0.02346 -0.02356 2.04521 A7 2.09192 0.00669 0.00000 -0.01497 -0.01688 2.07504 A8 2.11976 -0.00890 0.00000 -0.03141 -0.03344 2.08632 A9 1.53750 -0.00418 0.00000 0.03683 0.03756 1.57506 A10 1.97864 0.00298 0.00000 0.00083 -0.00127 1.97738 A11 1.46698 0.00129 0.00000 0.02132 0.02144 1.48842 A12 2.10804 0.00446 0.00000 0.03873 0.03921 2.14725 A13 1.02807 -0.00426 0.00000 -0.03020 -0.03037 0.99770 A14 1.52421 -0.00006 0.00000 -0.05208 -0.05173 1.47248 A15 2.09702 0.00511 0.00000 0.00450 0.00434 2.10136 A16 1.58217 -0.00787 0.00000 0.00783 0.00806 1.59023 A17 1.96940 0.00203 0.00000 0.01831 0.01787 1.98727 A18 2.05852 0.00947 0.00000 0.03586 0.03555 2.09407 A19 2.11249 -0.00792 0.00000 -0.02758 -0.02769 2.08479 A20 1.03638 -0.00516 0.00000 -0.01160 -0.01180 1.02458 A21 2.11764 -0.01318 0.00000 -0.00330 -0.00361 2.11403 A22 2.03807 0.00767 0.00000 0.02607 0.02584 2.06390 A23 2.06069 0.00460 0.00000 -0.00681 -0.00722 2.05347 A24 2.08125 -0.00114 0.00000 -0.00683 -0.00693 2.07433 A25 2.06633 -0.00097 0.00000 0.01502 0.01492 2.08125 A26 1.99054 -0.00017 0.00000 0.00546 0.00535 1.99589 D1 3.11875 0.00178 0.00000 0.08178 0.08201 -3.08243 D2 -0.35594 -0.00096 0.00000 0.04651 0.04663 -0.30932 D3 0.57136 0.00480 0.00000 0.02004 0.01992 0.59128 D4 -2.90333 0.00206 0.00000 -0.01523 -0.01545 -2.91879 D5 3.07954 -0.00381 0.00000 0.02416 0.02359 3.10313 D6 -0.54150 -0.00108 0.00000 -0.08606 -0.08534 -0.62683 D7 1.64787 -0.00211 0.00000 -0.02378 -0.02378 1.62409 D8 0.27279 -0.00139 0.00000 0.05644 0.05577 0.32856 D9 2.93494 0.00134 0.00000 -0.05378 -0.05316 2.88179 D10 -1.15887 0.00031 0.00000 0.00850 0.00840 -1.15047 D11 1.81150 -0.00927 0.00000 0.06128 0.06065 1.87215 D12 -1.78101 -0.00548 0.00000 -0.04570 -0.04592 -1.82693 D13 -0.08390 0.00040 0.00000 0.00175 0.00171 -0.08220 D14 -2.00907 0.01137 0.00000 -0.01103 -0.01170 -2.02077 D15 2.17475 0.00415 0.00000 0.01138 0.01114 2.18588 D16 0.19013 -0.00079 0.00000 -0.00821 -0.00808 0.18206 D17 2.19577 0.00274 0.00000 -0.02133 -0.02122 2.17455 D18 0.18904 -0.00073 0.00000 -0.01163 -0.01149 0.17755 D19 -2.02888 0.01259 0.00000 0.01482 0.01501 -2.01387 D20 -0.08312 0.00039 0.00000 0.00477 0.00477 -0.07836 D21 -1.84120 -0.00365 0.00000 0.05650 0.05656 -1.78464 D22 1.86116 -0.01336 0.00000 -0.00366 -0.00354 1.85762 D23 1.59296 -0.00118 0.00000 0.02743 0.02770 1.62065 D24 -1.15668 0.00011 0.00000 -0.01611 -0.01618 -1.17286 D25 3.11705 -0.00556 0.00000 -0.02785 -0.02791 3.08914 D26 0.36741 -0.00427 0.00000 -0.07139 -0.07179 0.29563 D27 -0.61271 0.00198 0.00000 0.02849 0.02879 -0.58392 D28 2.92084 0.00327 0.00000 -0.01505 -0.01509 2.90575 D29 -3.07844 -0.00060 0.00000 -0.03014 -0.02991 -3.10835 D30 0.64837 0.00362 0.00000 -0.05691 -0.05673 0.59164 D31 -0.33369 -0.00131 0.00000 0.02104 0.02086 -0.31284 D32 -2.89006 0.00290 0.00000 -0.00574 -0.00597 -2.89603 Item Value Threshold Converged? Maximum Force 0.013360 0.000450 NO RMS Force 0.004873 0.000300 NO Maximum Displacement 0.100629 0.001800 NO RMS Displacement 0.030230 0.001200 NO Predicted change in Energy=-2.431392D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.136443 1.207504 -1.875191 2 1 0 2.090051 1.704312 -1.900198 3 1 0 1.109147 0.285976 -2.425704 4 6 0 -0.019242 1.959001 -1.731899 5 6 0 -1.269635 1.368093 -1.624030 6 1 0 0.082652 2.964841 -1.363005 7 1 0 -2.130366 1.996220 -1.478593 8 1 0 -1.483813 0.477436 -2.182860 9 6 0 -1.140844 0.472675 0.205097 10 1 0 -2.107203 0.001309 0.236282 11 1 0 -1.090736 1.399022 0.749678 12 6 0 0.001257 -0.298529 0.066719 13 6 0 1.252228 0.286970 -0.038035 14 1 0 -0.106923 -1.311182 -0.280779 15 1 0 2.111040 -0.345162 -0.175266 16 1 0 1.452249 1.194959 0.496623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075552 0.000000 3 H 1.073789 1.802778 0.000000 4 C 1.385962 2.131270 2.133926 0.000000 5 C 2.424476 3.387743 2.733543 1.387187 0.000000 6 H 2.112118 2.430465 3.059303 1.076187 2.108653 7 H 3.383992 4.251456 3.783701 2.126591 1.075432 8 H 2.737408 3.789147 2.611335 2.131518 1.073049 9 C 3.170743 4.048195 3.466760 2.686840 2.040604 10 H 4.053945 5.008165 4.184748 3.473597 2.455684 11 H 3.447745 4.151199 4.020125 2.760417 2.380642 12 C 2.706990 3.499028 2.789487 2.886501 2.692847 13 C 2.058138 2.485650 2.391952 2.698425 3.169227 14 H 3.229843 4.067237 2.937761 3.578761 3.214769 15 H 2.500071 2.678839 2.542950 3.502910 4.057478 16 H 2.392780 2.531992 3.079605 2.777653 3.454822 6 7 8 9 10 6 H 0.000000 7 H 2.418478 0.000000 8 H 3.051747 1.794638 0.000000 9 C 3.188538 2.476924 2.412465 0.000000 10 H 4.016927 2.630780 2.543139 1.075644 0.000000 11 H 2.879594 2.530350 3.098969 1.075731 1.802882 12 C 3.563750 3.492517 2.805023 1.385026 2.136412 13 C 3.208496 4.054464 3.481734 2.412549 3.382696 14 H 4.414920 4.058077 2.951761 2.118305 2.447674 15 H 4.059705 5.016997 4.198818 3.374653 4.252410 16 H 2.909724 4.168768 4.039174 2.707547 3.763280 11 12 13 14 15 11 H 0.000000 12 C 2.130859 0.000000 13 C 2.710467 1.385175 0.000000 14 H 3.061852 1.076069 2.111943 0.000000 15 H 3.761525 2.124128 1.075166 2.421505 0.000000 16 H 2.563679 2.126195 1.072527 3.052231 1.804831 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.962517 -1.242759 0.250188 2 1 0 -1.248307 -2.164675 -0.224372 3 1 0 -0.778359 -1.332528 1.304251 4 6 0 -1.414404 -0.040385 -0.270377 5 6 0 -1.022477 1.180963 0.257817 6 1 0 -1.786262 -0.042687 -1.280275 7 1 0 -1.374461 2.084872 -0.206521 8 1 0 -0.875996 1.276952 1.316478 9 6 0 0.951072 1.233775 -0.258306 10 1 0 1.224152 2.170430 0.194590 11 1 0 0.760662 1.300458 -1.314949 12 6 0 1.418716 0.044439 0.275630 13 6 0 1.032706 -1.177380 -0.250550 14 1 0 1.810801 0.055271 1.277666 15 1 0 1.393387 -2.078577 0.211765 16 1 0 0.855807 -1.261436 -1.305043 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5768388 3.9813387 2.4434897 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1499117899 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\optimistation_chair_TS_attempt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998949 -0.001382 0.000036 0.045812 Ang= -5.25 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618832412 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001603695 -0.003736713 0.000776127 2 1 -0.000348696 0.000321231 0.000019341 3 1 -0.000929228 0.001121012 -0.001807784 4 6 0.003342383 0.002371083 0.001923113 5 6 -0.001224572 -0.003731320 0.000657063 6 1 0.000527934 0.000799070 -0.001221844 7 1 0.000012377 0.000547048 0.000909296 8 1 0.001119031 -0.001260097 -0.000472960 9 6 -0.004579528 0.008007166 -0.004572111 10 1 0.000889312 -0.001314622 0.001361584 11 1 0.000553786 -0.002529388 0.001602188 12 6 0.002532968 -0.002741618 -0.001870931 13 6 -0.000782020 0.001640087 0.001293375 14 1 -0.000762708 -0.000223475 0.000718138 15 1 0.000747061 0.000785621 -0.001036035 16 1 0.000505596 -0.000055084 0.001721441 ------------------------------------------------------------------- Cartesian Forces: Max 0.008007166 RMS 0.002113239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006904783 RMS 0.001876141 Search for a saddle point. Step number 17 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19258 0.00669 0.01391 0.01813 0.01925 Eigenvalues --- 0.02337 0.02648 0.02767 0.03376 0.03859 Eigenvalues --- 0.04769 0.05032 0.05746 0.07119 0.08188 Eigenvalues --- 0.09029 0.11089 0.12128 0.12427 0.13702 Eigenvalues --- 0.14165 0.15589 0.16614 0.19533 0.20561 Eigenvalues --- 0.27850 0.32518 0.36024 0.36863 0.39203 Eigenvalues --- 0.39589 0.40086 0.40170 0.40193 0.40399 Eigenvalues --- 0.40511 0.41445 0.48638 0.54886 0.71376 Eigenvalues --- 0.83717 1.64905 Eigenvectors required to have negative eigenvalues: R13 R8 R3 D11 R4 1 -0.26280 -0.26104 -0.25763 0.24646 0.21677 R12 D22 R9 D3 A12 1 0.21483 0.21353 -0.21251 -0.18670 0.17641 RFO step: Lambda0=2.011564658D-06 Lambda=-1.56947007D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04609455 RMS(Int)= 0.00157014 Iteration 2 RMS(Cart)= 0.00206120 RMS(Int)= 0.00075393 Iteration 3 RMS(Cart)= 0.00000248 RMS(Int)= 0.00075392 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03250 -0.00016 0.00000 -0.00155 -0.00155 2.03095 R2 2.02917 -0.00001 0.00000 -0.00256 -0.00256 2.02661 R3 2.61909 -0.00105 0.00000 -0.00045 -0.00045 2.61864 R4 2.62140 0.00129 0.00000 -0.00165 -0.00165 2.61975 R5 2.03370 0.00038 0.00000 0.00046 0.00046 2.03415 R6 2.03227 0.00043 0.00000 0.00217 0.00217 2.03444 R7 2.02777 -0.00021 0.00000 0.00246 0.00147 2.02924 R8 4.49876 -0.00009 0.00000 0.09577 0.09483 4.59359 R9 4.55890 -0.00075 0.00000 -0.11068 -0.10967 4.44923 R10 2.03267 -0.00018 0.00000 0.00069 0.00069 2.03336 R11 2.03284 -0.00260 0.00000 -0.00342 -0.00251 2.03033 R12 2.61732 0.00210 0.00000 0.00802 0.00802 2.62534 R13 2.61760 0.00128 0.00000 0.00936 0.00936 2.62697 R14 2.03348 0.00006 0.00000 -0.00136 -0.00136 2.03211 R15 2.03177 0.00027 0.00000 0.00216 0.00216 2.03393 R16 2.02678 0.00091 0.00000 0.00421 0.00421 2.03099 A1 1.99000 0.00093 0.00000 0.00503 0.00463 1.99462 A2 2.08433 -0.00009 0.00000 -0.00481 -0.00516 2.07917 A3 2.09110 -0.00197 0.00000 -0.02139 -0.02173 2.06936 A4 2.12785 -0.00690 0.00000 -0.01193 -0.01198 2.11587 A5 2.05247 0.00321 0.00000 0.00903 0.00897 2.06145 A6 2.04521 0.00371 0.00000 0.00965 0.00960 2.05481 A7 2.07504 0.00211 0.00000 -0.00575 -0.00631 2.06873 A8 2.08632 -0.00424 0.00000 0.04186 0.04110 2.12741 A9 1.57506 0.00121 0.00000 0.00718 0.00772 1.58278 A10 1.97738 0.00195 0.00000 -0.00468 -0.00518 1.97220 A11 1.48842 -0.00151 0.00000 -0.01815 -0.01815 1.47027 A12 2.14725 0.00156 0.00000 -0.05207 -0.05251 2.09474 A13 0.99770 -0.00218 0.00000 0.01969 0.01907 1.01677 A14 1.47248 -0.00053 0.00000 -0.00551 -0.00630 1.46618 A15 2.10136 0.00324 0.00000 0.09793 0.09835 2.19972 A16 1.59023 -0.00040 0.00000 0.00341 0.00408 1.59431 A17 1.98727 0.00153 0.00000 -0.00774 -0.01038 1.97689 A18 2.09407 0.00123 0.00000 -0.01418 -0.01559 2.07848 A19 2.08479 -0.00357 0.00000 -0.02790 -0.02954 2.05525 A20 1.02458 -0.00255 0.00000 -0.07189 -0.07194 0.95264 A21 2.11403 -0.00436 0.00000 -0.02872 -0.02880 2.08524 A22 2.06390 0.00093 0.00000 0.02685 0.02679 2.09070 A23 2.05347 0.00342 0.00000 0.01008 0.00998 2.06345 A24 2.07433 0.00162 0.00000 0.01645 0.01598 2.09031 A25 2.08125 -0.00092 0.00000 0.02164 0.02118 2.10243 A26 1.99589 -0.00069 0.00000 -0.01328 -0.01380 1.98208 D1 -3.08243 -0.00069 0.00000 0.03347 0.03356 -3.04888 D2 -0.30932 0.00025 0.00000 0.05645 0.05655 -0.25277 D3 0.59128 0.00137 0.00000 0.07611 0.07602 0.66730 D4 -2.91879 0.00231 0.00000 0.09910 0.09901 -2.81978 D5 3.10313 0.00073 0.00000 -0.05124 -0.05128 3.05185 D6 -0.62683 0.00104 0.00000 0.00514 0.00558 -0.62125 D7 1.62409 0.00189 0.00000 -0.03473 -0.03511 1.58898 D8 0.32856 -0.00011 0.00000 -0.07403 -0.07409 0.25448 D9 2.88179 0.00019 0.00000 -0.01766 -0.01723 2.86456 D10 -1.15047 0.00104 0.00000 -0.05752 -0.05792 -1.20839 D11 1.87215 -0.00051 0.00000 -0.01141 -0.01189 1.86026 D12 -1.82693 -0.00002 0.00000 0.04054 0.04068 -1.78625 D13 -0.08220 0.00029 0.00000 -0.01547 -0.01364 -0.09583 D14 -2.02077 0.00332 0.00000 0.00620 0.00548 -2.01530 D15 2.18588 0.00126 0.00000 0.01190 0.01185 2.19773 D16 0.18206 -0.00041 0.00000 0.04079 0.03854 0.22060 D17 2.17455 0.00175 0.00000 0.05732 0.05789 2.23244 D18 0.17755 -0.00024 0.00000 0.05420 0.05638 0.23393 D19 -2.01387 0.00305 0.00000 0.04290 0.04199 -1.97188 D20 -0.07836 0.00010 0.00000 -0.02657 -0.02870 -0.10706 D21 -1.78464 -0.00193 0.00000 -0.06606 -0.06632 -1.85096 D22 1.85762 -0.00080 0.00000 0.03591 0.03483 1.89246 D23 1.62065 0.00229 0.00000 0.05492 0.05505 1.67570 D24 -1.17286 0.00162 0.00000 0.02597 0.02602 -1.14684 D25 3.08914 0.00139 0.00000 0.05109 0.05071 3.13985 D26 0.29563 0.00072 0.00000 0.02214 0.02168 0.31731 D27 -0.58392 0.00016 0.00000 -0.05567 -0.05530 -0.63922 D28 2.90575 -0.00052 0.00000 -0.08462 -0.08432 2.82143 D29 -3.10835 0.00093 0.00000 0.00086 0.00101 -3.10734 D30 0.59164 0.00111 0.00000 -0.04306 -0.04311 0.54852 D31 -0.31284 0.00114 0.00000 0.03292 0.03298 -0.27985 D32 -2.89603 0.00131 0.00000 -0.01099 -0.01114 -2.90717 Item Value Threshold Converged? Maximum Force 0.006905 0.000450 NO RMS Force 0.001876 0.000300 NO Maximum Displacement 0.150337 0.001800 NO RMS Displacement 0.045495 0.001200 NO Predicted change in Energy=-8.773967D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.132208 1.159835 -1.850214 2 1 0 2.096776 1.633771 -1.843497 3 1 0 1.081712 0.270944 -2.448074 4 6 0 -0.004821 1.942670 -1.729506 5 6 0 -1.263249 1.370850 -1.623470 6 1 0 0.112651 2.960007 -1.397959 7 1 0 -2.107617 2.015127 -1.447473 8 1 0 -1.524005 0.471746 -2.149519 9 6 0 -1.146467 0.481978 0.174421 10 1 0 -2.105403 -0.004120 0.218509 11 1 0 -1.082848 1.352732 0.800584 12 6 0 -0.002847 -0.292569 0.025135 13 6 0 1.240024 0.327217 -0.034860 14 1 0 -0.085069 -1.303125 -0.333181 15 1 0 2.126190 -0.265608 -0.182205 16 1 0 1.419070 1.241985 0.500148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074733 0.000000 3 H 1.072434 1.803654 0.000000 4 C 1.385726 2.127234 2.119331 0.000000 5 C 2.415400 3.377471 2.718200 1.386313 0.000000 6 H 2.117700 2.427790 3.045141 1.076428 2.114090 7 H 3.374936 4.240188 3.770305 2.122862 1.076580 8 H 2.760167 3.814972 2.630441 2.155910 1.073829 9 C 3.122659 3.989643 3.447723 2.657426 2.009015 10 H 4.014540 4.959120 4.164616 3.463697 2.447989 11 H 3.459829 4.144896 4.050848 2.812744 2.430825 12 C 2.629593 3.407490 2.758727 2.841665 2.659600 13 C 2.000097 2.390037 2.419055 2.651632 3.143123 14 H 3.138364 3.958139 2.883027 3.534310 3.194228 15 H 2.408764 2.523568 2.552055 3.436836 4.030327 16 H 2.369228 2.470922 3.122298 2.736747 3.423624 6 7 8 9 10 6 H 0.000000 7 H 2.413471 0.000000 8 H 3.071633 1.793180 0.000000 9 C 3.193491 2.429999 2.354429 0.000000 10 H 4.039651 2.617797 2.484357 1.076008 0.000000 11 H 2.974246 2.557866 3.110284 1.074403 1.795962 12 C 3.552152 3.453128 2.761742 1.389272 2.131041 13 C 3.171843 4.006397 3.483178 2.400643 3.371329 14 H 4.398538 4.042666 2.918868 2.137947 2.464452 15 H 3.992116 4.972703 4.211644 3.375848 4.258559 16 H 2.874220 4.102256 4.034315 2.695495 3.748868 11 12 13 14 15 11 H 0.000000 12 C 2.115358 0.000000 13 C 2.673085 1.390130 0.000000 14 H 3.055252 1.075349 2.121999 0.000000 15 H 3.725966 2.139279 1.076309 2.447223 0.000000 16 H 2.522325 2.145307 1.074752 3.071556 1.799572 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.831556 -1.291226 0.269980 2 1 0 -1.017269 -2.237045 -0.205402 3 1 0 -0.705750 -1.349278 1.333426 4 6 0 -1.390837 -0.143848 -0.269434 5 6 0 -1.092944 1.109825 0.241866 6 1 0 -1.791467 -0.195626 -1.267187 7 1 0 -1.484668 1.976926 -0.261835 8 1 0 -0.932504 1.271033 1.291332 9 6 0 0.846288 1.290323 -0.251024 10 1 0 1.078641 2.239048 0.200335 11 1 0 0.755095 1.340061 -1.320394 12 6 0 1.379587 0.131704 0.299675 13 6 0 1.082978 -1.098496 -0.275732 14 1 0 1.760083 0.144282 1.305378 15 1 0 1.467727 -2.001558 0.165730 16 1 0 0.909019 -1.177530 -1.333364 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5876699 4.1123598 2.5065065 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.6272827061 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\optimistation_chair_TS_attempt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999434 0.001531 0.000855 -0.033586 Ang= 3.85 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.617557819 A.U. after 13 cycles NFock= 13 Conv=0.73D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002189995 0.002885338 -0.000135081 2 1 0.000327900 0.001714988 -0.004466621 3 1 0.001192141 -0.003045831 0.001945531 4 6 -0.000838225 0.005666886 -0.004674158 5 6 -0.005547488 0.001016601 0.006697309 6 1 -0.000174397 -0.000843438 0.001350154 7 1 0.000092274 0.000838739 -0.002248516 8 1 0.003926500 0.000874746 -0.003193068 9 6 -0.000115824 -0.005810477 0.003321449 10 1 -0.000214540 -0.000369104 -0.001050094 11 1 -0.000519814 0.002626341 -0.003142315 12 6 0.003958736 0.000984061 0.010045558 13 6 0.000155321 -0.003900655 -0.008149990 14 1 -0.001245924 0.000752126 -0.000747699 15 1 -0.000894085 -0.001562211 0.002322152 16 1 -0.002292570 -0.001828112 0.002125388 ------------------------------------------------------------------- Cartesian Forces: Max 0.010045558 RMS 0.003238545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011841637 RMS 0.004622417 Search for a saddle point. Step number 18 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21039 -0.00398 0.01627 0.01824 0.02172 Eigenvalues --- 0.02452 0.02643 0.02818 0.03545 0.04012 Eigenvalues --- 0.04697 0.05643 0.06019 0.07373 0.08211 Eigenvalues --- 0.09258 0.11245 0.12213 0.12553 0.13810 Eigenvalues --- 0.14391 0.15624 0.16660 0.19479 0.20607 Eigenvalues --- 0.27590 0.33043 0.36027 0.36813 0.39203 Eigenvalues --- 0.39594 0.40118 0.40178 0.40195 0.40399 Eigenvalues --- 0.40517 0.41464 0.48706 0.54894 0.73912 Eigenvalues --- 0.83724 1.65898 Eigenvectors required to have negative eigenvalues: R13 D11 R9 R3 R8 1 0.26159 -0.26118 0.25707 0.25007 0.23119 D22 R4 R12 D30 A15 1 -0.22476 -0.21871 -0.21423 0.19376 -0.18678 RFO step: Lambda0=4.308541438D-04 Lambda=-5.63558347D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.898 Iteration 1 RMS(Cart)= 0.11767713 RMS(Int)= 0.01037906 Iteration 2 RMS(Cart)= 0.01914623 RMS(Int)= 0.00254719 Iteration 3 RMS(Cart)= 0.00029508 RMS(Int)= 0.00253675 Iteration 4 RMS(Cart)= 0.00000139 RMS(Int)= 0.00253675 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00253675 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03095 0.00102 0.00000 0.00406 0.00406 2.03501 R2 2.02661 0.00138 0.00000 0.00422 0.00422 2.03083 R3 2.61864 0.00240 0.00000 0.03816 0.03816 2.65681 R4 2.61975 0.00554 0.00000 -0.00215 -0.00215 2.61760 R5 2.03415 -0.00040 0.00000 0.00021 0.00021 2.03436 R6 2.03444 0.00006 0.00000 -0.00309 -0.00309 2.03135 R7 2.02924 0.00257 0.00000 0.00037 0.00017 2.02941 R8 4.59359 0.00179 0.00000 0.01691 0.01671 4.61030 R9 4.44923 0.00268 0.00000 -0.07089 -0.07072 4.37850 R10 2.03336 0.00031 0.00000 -0.00039 -0.00039 2.03297 R11 2.03033 0.00297 0.00000 -0.01468 -0.01440 2.01592 R12 2.62534 0.00223 0.00000 -0.01095 -0.01095 2.61439 R13 2.62697 -0.00580 0.00000 0.02512 0.02512 2.65209 R14 2.03211 -0.00036 0.00000 -0.00054 -0.00054 2.03158 R15 2.03393 -0.00019 0.00000 -0.00024 -0.00024 2.03369 R16 2.03099 -0.00088 0.00000 0.00431 0.00431 2.03530 A1 1.99462 -0.00105 0.00000 -0.01129 -0.02040 1.97422 A2 2.07917 -0.00277 0.00000 -0.05856 -0.06522 2.01395 A3 2.06936 0.00342 0.00000 -0.03859 -0.04521 2.02415 A4 2.11587 0.00944 0.00000 0.04185 0.04143 2.15730 A5 2.06145 -0.00469 0.00000 -0.02698 -0.02749 2.03396 A6 2.05481 -0.00380 0.00000 0.00017 -0.00017 2.05464 A7 2.06873 -0.00518 0.00000 -0.05606 -0.06125 2.00748 A8 2.12741 0.00157 0.00000 -0.10136 -0.10324 2.02418 A9 1.58278 0.01082 0.00000 0.15942 0.16255 1.74532 A10 1.97220 0.00053 0.00000 0.09105 0.08726 2.05946 A11 1.47027 -0.00052 0.00000 0.03276 0.03910 1.50937 A12 2.09474 -0.00650 0.00000 -0.06968 -0.06713 2.02761 A13 1.01677 0.00717 0.00000 0.05429 0.05268 1.06945 A14 1.46618 -0.00018 0.00000 -0.02000 -0.01938 1.44680 A15 2.19972 -0.00825 0.00000 0.00032 0.00049 2.20020 A16 1.59431 0.00627 0.00000 0.06369 0.06458 1.65889 A17 1.97689 0.00037 0.00000 0.04855 0.04781 2.02469 A18 2.07848 -0.00727 0.00000 -0.01863 -0.01880 2.05968 A19 2.05525 0.00612 0.00000 -0.05876 -0.05904 1.99621 A20 0.95264 0.00777 0.00000 0.01447 0.01329 0.96593 A21 2.08524 0.01049 0.00000 0.00548 0.00547 2.09071 A22 2.09070 -0.00629 0.00000 -0.00806 -0.00808 2.08262 A23 2.06345 -0.00399 0.00000 0.00457 0.00457 2.06802 A24 2.09031 -0.00130 0.00000 -0.00931 -0.01159 2.07872 A25 2.10243 -0.00370 0.00000 -0.05822 -0.06051 2.04192 A26 1.98208 0.00250 0.00000 0.01526 0.01249 1.99457 D1 -3.04888 -0.00497 0.00000 -0.03387 -0.03081 -3.07969 D2 -0.25277 -0.00270 0.00000 0.01486 0.01744 -0.23533 D3 0.66730 -0.00390 0.00000 0.17189 0.16932 0.83662 D4 -2.81978 -0.00163 0.00000 0.22062 0.21757 -2.60221 D5 3.05185 0.00517 0.00000 -0.07819 -0.08287 2.96898 D6 -0.62125 -0.00135 0.00000 -0.19316 -0.18869 -0.80994 D7 1.58898 -0.00038 0.00000 -0.20510 -0.20431 1.38467 D8 0.25448 0.00309 0.00000 -0.12152 -0.12659 0.12788 D9 2.86456 -0.00343 0.00000 -0.23650 -0.23241 2.63215 D10 -1.20839 -0.00246 0.00000 -0.24843 -0.24803 -1.45642 D11 1.86026 0.01184 0.00000 0.08496 0.08901 1.94927 D12 -1.78625 0.00403 0.00000 -0.06132 -0.06299 -1.84924 D13 -0.09583 0.00048 0.00000 0.00287 0.00228 -0.09355 D14 -2.01530 -0.00851 0.00000 0.03698 0.04105 -1.97425 D15 2.19773 -0.00215 0.00000 0.11200 0.10759 2.30532 D16 0.22060 -0.00155 0.00000 -0.00342 -0.00257 0.21802 D17 2.23244 -0.00343 0.00000 0.05113 0.05114 2.28358 D18 0.23393 -0.00197 0.00000 0.00514 0.00553 0.23946 D19 -1.97188 -0.01141 0.00000 0.02619 0.02570 -1.94618 D20 -0.10706 0.00091 0.00000 -0.00445 -0.00447 -0.11153 D21 -1.85096 0.00551 0.00000 -0.01696 -0.01749 -1.86845 D22 1.89246 0.00940 0.00000 0.03255 0.03292 1.92538 D23 1.67570 -0.00207 0.00000 -0.09436 -0.09467 1.58103 D24 -1.14684 -0.00212 0.00000 -0.10222 -0.10251 -1.24935 D25 3.13985 0.00147 0.00000 -0.08111 -0.08180 3.05805 D26 0.31731 0.00142 0.00000 -0.08897 -0.08964 0.22767 D27 -0.63922 0.00039 0.00000 -0.11135 -0.11038 -0.74960 D28 2.82143 0.00034 0.00000 -0.11921 -0.11822 2.70321 D29 -3.10734 -0.00238 0.00000 -0.08516 -0.08448 3.09136 D30 0.54852 0.00243 0.00000 0.02569 0.02499 0.57351 D31 -0.27985 -0.00280 0.00000 -0.07972 -0.07901 -0.35886 D32 -2.90717 0.00201 0.00000 0.03113 0.03046 -2.87671 Item Value Threshold Converged? Maximum Force 0.011842 0.000450 NO RMS Force 0.004622 0.000300 NO Maximum Displacement 0.574337 0.001800 NO RMS Displacement 0.128244 0.001200 NO Predicted change in Energy=-3.917019D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.169132 1.191498 -1.883454 2 1 0 2.081049 1.742475 -2.040011 3 1 0 1.108154 0.298752 -2.478596 4 6 0 -0.000763 1.968383 -1.817038 5 6 0 -1.254991 1.444263 -1.550739 6 1 0 0.132982 3.030357 -1.701885 7 1 0 -2.023061 2.173708 -1.367744 8 1 0 -1.520547 0.558847 -2.097382 9 6 0 -1.173526 0.394691 0.187600 10 1 0 -2.115044 -0.124959 0.158342 11 1 0 -1.110059 1.209458 0.873274 12 6 0 -0.014785 -0.353656 0.081282 13 6 0 1.229009 0.292873 0.013631 14 1 0 -0.077496 -1.379223 -0.235018 15 1 0 2.126120 -0.300510 -0.021770 16 1 0 1.330130 1.216484 0.558346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076884 0.000000 3 H 1.074667 1.795332 0.000000 4 C 1.405921 2.105870 2.110692 0.000000 5 C 2.459870 3.384890 2.785241 1.385174 0.000000 6 H 2.118485 2.359647 3.002650 1.076539 2.113056 7 H 3.379465 4.181102 3.814965 2.081757 1.074946 8 H 2.771350 3.791537 2.668902 2.091681 1.073918 9 C 3.226796 4.167857 3.510536 2.805433 2.032255 10 H 4.085071 5.091882 4.185926 3.571330 2.474492 11 H 3.576952 4.353677 4.121272 3.007372 2.439668 12 C 2.765745 3.645020 2.870471 2.999281 2.726559 13 C 2.100010 2.654197 2.495162 2.769661 3.153286 14 H 3.298488 4.202655 3.042204 3.703396 3.330119 15 H 2.570560 2.872127 2.726052 3.590890 4.100475 16 H 2.447229 2.755359 3.180334 2.824726 3.344096 6 7 8 9 10 6 H 0.000000 7 H 2.343932 0.000000 8 H 2.999823 1.841919 0.000000 9 C 3.496263 2.511116 2.317005 0.000000 10 H 4.297684 2.760665 2.430907 1.075801 0.000000 11 H 3.390025 2.604902 3.068647 1.066781 1.817083 12 C 3.827933 3.538421 2.801171 1.383477 2.114079 13 C 3.411465 4.002711 3.476662 2.410977 3.373162 14 H 4.651924 4.206139 3.050723 2.127595 2.424771 15 H 4.229664 5.014888 4.283087 3.378581 4.248616 16 H 3.135593 3.983716 3.951169 2.661032 3.718696 11 12 13 14 15 11 H 0.000000 12 C 2.066447 0.000000 13 C 2.655251 1.403424 0.000000 14 H 2.999294 1.075065 2.136512 0.000000 15 H 3.681571 2.144043 1.076180 2.462726 0.000000 16 H 2.460438 2.121728 1.077032 3.057537 1.808703 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.176132 -1.082159 0.270481 2 1 0 -1.762297 -1.880272 -0.152724 3 1 0 -1.042994 -1.174058 1.332902 4 6 0 -1.481055 0.206134 -0.202739 5 6 0 -0.786849 1.344716 0.171982 6 1 0 -2.094561 0.261512 -1.085621 7 1 0 -1.023084 2.227922 -0.393391 8 1 0 -0.596426 1.454927 1.223120 9 6 0 1.191249 1.060073 -0.197026 10 1 0 1.620637 1.894841 0.328460 11 1 0 1.176364 1.134741 -1.261087 12 6 0 1.449057 -0.211763 0.282535 13 6 0 0.827291 -1.320489 -0.312221 14 1 0 1.878447 -0.328458 1.261192 15 1 0 1.071320 -2.308139 0.038724 16 1 0 0.631226 -1.262088 -1.369645 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6168264 3.7638222 2.3463149 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7532447111 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\optimistation_chair_TS_attempt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992440 -0.004598 -0.005952 0.122502 Ang= -14.10 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724423. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.606271347 A.U. after 14 cycles NFock= 14 Conv=0.66D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.020660163 0.003537211 -0.014863225 2 1 0.003806216 -0.003971718 0.005894753 3 1 0.004155738 -0.007386332 0.008900620 4 6 0.021403547 0.003186064 0.017134578 5 6 -0.000082331 -0.010092328 -0.008330141 6 1 0.000456394 -0.000192173 0.009079957 7 1 -0.007288534 -0.006185349 -0.002761124 8 1 -0.008561666 0.001006745 0.001989192 9 6 0.002478622 0.003345729 0.002776772 10 1 -0.001305598 0.003422006 0.001316175 11 1 -0.007546578 0.010500604 -0.001345730 12 6 0.021250581 0.002617661 -0.011902500 13 6 -0.010490579 -0.000846357 0.002337485 14 1 0.000456862 0.000445727 -0.003426592 15 1 -0.000150752 0.001516795 -0.003947523 16 1 0.002078240 -0.000904286 -0.002852695 ------------------------------------------------------------------- Cartesian Forces: Max 0.021403547 RMS 0.007955995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040997375 RMS 0.011607556 Search for a saddle point. Step number 19 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21225 -0.00251 0.01668 0.01840 0.02403 Eigenvalues --- 0.02467 0.02747 0.03383 0.03624 0.04016 Eigenvalues --- 0.04594 0.05813 0.06068 0.07641 0.08155 Eigenvalues --- 0.10651 0.11260 0.12401 0.13187 0.14169 Eigenvalues --- 0.14991 0.15747 0.16692 0.19418 0.20887 Eigenvalues --- 0.27892 0.33042 0.36229 0.36838 0.39214 Eigenvalues --- 0.39605 0.40117 0.40175 0.40199 0.40399 Eigenvalues --- 0.40529 0.41535 0.48766 0.54932 0.74202 Eigenvalues --- 0.84126 1.70449 Eigenvectors required to have negative eigenvalues: R13 R3 D11 R9 R8 1 0.26239 0.25203 -0.24650 0.24089 0.23240 R4 D22 R12 D30 A15 1 -0.21710 -0.21618 -0.21283 0.19113 -0.18658 RFO step: Lambda0=6.240942601D-04 Lambda=-2.16824755D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11164857 RMS(Int)= 0.02096551 Iteration 2 RMS(Cart)= 0.02290267 RMS(Int)= 0.00199579 Iteration 3 RMS(Cart)= 0.00075736 RMS(Int)= 0.00185464 Iteration 4 RMS(Cart)= 0.00000127 RMS(Int)= 0.00185464 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00185464 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03501 0.00033 0.00000 -0.00382 -0.00382 2.03120 R2 2.03083 0.00097 0.00000 -0.00142 -0.00142 2.02940 R3 2.65681 -0.00624 0.00000 -0.02626 -0.02626 2.63055 R4 2.61760 0.00144 0.00000 0.00231 0.00231 2.61991 R5 2.03436 0.00084 0.00000 0.00084 0.00084 2.03520 R6 2.03135 0.00054 0.00000 0.00150 0.00150 2.03285 R7 2.02941 -0.00481 0.00000 0.00646 0.00614 2.03555 R8 4.61030 -0.01190 0.00000 -0.04069 -0.04098 4.56933 R9 4.37850 -0.00574 0.00000 0.11323 0.11353 4.49203 R10 2.03297 -0.00055 0.00000 -0.00098 -0.00098 2.03199 R11 2.01592 0.00447 0.00000 0.01542 0.01571 2.03164 R12 2.61439 0.01100 0.00000 0.00194 0.00194 2.61634 R13 2.65209 -0.00748 0.00000 -0.02232 -0.02232 2.62977 R14 2.03158 0.00056 0.00000 0.00016 0.00016 2.03174 R15 2.03369 -0.00083 0.00000 -0.00112 -0.00112 2.03256 R16 2.03530 -0.00202 0.00000 -0.00516 -0.00516 2.03014 A1 1.97422 -0.00420 0.00000 0.02432 0.02110 1.99532 A2 2.01395 0.00806 0.00000 0.04506 0.04247 2.05642 A3 2.02415 0.01207 0.00000 0.02335 0.02075 2.04490 A4 2.15730 -0.02818 0.00000 -0.02946 -0.03239 2.12491 A5 2.03396 0.01376 0.00000 0.01722 0.01367 2.04762 A6 2.05464 0.01212 0.00000 -0.02327 -0.02593 2.02871 A7 2.00748 0.01651 0.00000 0.06556 0.06222 2.06970 A8 2.02418 0.00810 0.00000 0.05963 0.05813 2.08231 A9 1.74532 -0.04100 0.00000 -0.16161 -0.15909 1.58623 A10 2.05946 -0.01276 0.00000 -0.05757 -0.05910 2.00036 A11 1.50937 0.00494 0.00000 -0.01604 -0.00969 1.49968 A12 2.02761 0.01885 0.00000 0.07150 0.07209 2.09970 A13 1.06945 -0.01727 0.00000 -0.03993 -0.04199 1.02747 A14 1.44680 0.00541 0.00000 0.04862 0.04891 1.49572 A15 2.20020 0.01187 0.00000 -0.04181 -0.04284 2.15737 A16 1.65889 -0.02973 0.00000 -0.08327 -0.08150 1.57739 A17 2.02469 -0.00954 0.00000 -0.01677 -0.01853 2.00617 A18 2.05968 0.00837 0.00000 0.02533 0.02490 2.08458 A19 1.99621 0.01061 0.00000 0.04661 0.04478 2.04099 A20 0.96593 -0.01437 0.00000 0.02930 0.02718 0.99311 A21 2.09071 -0.00567 0.00000 -0.00504 -0.00505 2.08566 A22 2.08262 0.00265 0.00000 0.01042 0.01041 2.09303 A23 2.06802 0.00136 0.00000 -0.00676 -0.00676 2.06126 A24 2.07872 0.00124 0.00000 0.00430 0.00322 2.08194 A25 2.04192 0.00420 0.00000 0.04232 0.04125 2.08317 A26 1.99457 -0.00177 0.00000 -0.00141 -0.00265 1.99192 D1 -3.07969 0.00992 0.00000 -0.01613 -0.01465 -3.09434 D2 -0.23533 0.00355 0.00000 -0.15753 -0.15733 -0.39266 D3 0.83662 -0.00699 0.00000 -0.13622 -0.13642 0.70020 D4 -2.60221 -0.01337 0.00000 -0.27761 -0.27910 -2.88131 D5 2.96898 -0.01068 0.00000 0.09789 0.09530 3.06428 D6 -0.80994 0.00169 0.00000 0.17404 0.17738 -0.63256 D7 1.38467 0.00002 0.00000 0.17968 0.18139 1.56606 D8 0.12788 -0.00438 0.00000 0.23448 0.23025 0.35813 D9 2.63215 0.00798 0.00000 0.31063 0.31233 2.94448 D10 -1.45642 0.00631 0.00000 0.31627 0.31634 -1.14008 D11 1.94927 -0.03755 0.00000 -0.07800 -0.07494 1.87433 D12 -1.84924 -0.01350 0.00000 0.04852 0.04778 -1.80146 D13 -0.09355 -0.00289 0.00000 0.03870 0.04103 -0.05252 D14 -1.97425 0.01525 0.00000 -0.09385 -0.09156 -2.06581 D15 2.30532 -0.00177 0.00000 -0.15555 -0.15785 2.14748 D16 0.21802 0.00615 0.00000 -0.09668 -0.09915 0.11888 D17 2.28358 0.00104 0.00000 -0.11491 -0.11453 2.16905 D18 0.23946 0.00620 0.00000 -0.12074 -0.11676 0.12270 D19 -1.94618 0.01248 0.00000 -0.07984 -0.08234 -2.02852 D20 -0.11153 -0.00292 0.00000 0.05876 0.05579 -0.05574 D21 -1.86845 -0.01001 0.00000 0.03165 0.03054 -1.83791 D22 1.92538 -0.02650 0.00000 -0.05524 -0.05635 1.86903 D23 1.58103 -0.00171 0.00000 0.07708 0.07707 1.65810 D24 -1.24935 0.00404 0.00000 0.08327 0.08329 -1.16606 D25 3.05805 -0.01088 0.00000 0.08935 0.08834 -3.13679 D26 0.22767 -0.00514 0.00000 0.09555 0.09456 0.32223 D27 -0.74960 -0.00108 0.00000 0.16175 0.16273 -0.58687 D28 2.70321 0.00467 0.00000 0.16794 0.16895 2.87216 D29 3.09136 0.00666 0.00000 0.06982 0.07007 -3.12176 D30 0.57351 0.00120 0.00000 -0.00473 -0.00502 0.56849 D31 -0.35886 0.00121 0.00000 0.06671 0.06700 -0.29187 D32 -2.87671 -0.00425 0.00000 -0.00783 -0.00808 -2.88480 Item Value Threshold Converged? Maximum Force 0.040997 0.000450 NO RMS Force 0.011608 0.000300 NO Maximum Displacement 0.609877 0.001800 NO RMS Displacement 0.122327 0.001200 NO Predicted change in Energy=-1.327100D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.148522 1.199609 -1.876394 2 1 0 2.086918 1.720673 -1.933288 3 1 0 1.097819 0.312601 -2.479665 4 6 0 -0.011760 1.960842 -1.766817 5 6 0 -1.260056 1.372824 -1.632326 6 1 0 0.087804 2.960690 -1.379152 7 1 0 -2.114496 2.008191 -1.479172 8 1 0 -1.470767 0.456686 -2.158238 9 6 0 -1.146737 0.475303 0.196580 10 1 0 -2.114163 0.009198 0.251966 11 1 0 -1.043079 1.375010 0.775903 12 6 0 -0.018044 -0.314220 0.056726 13 6 0 1.235111 0.287304 -0.009303 14 1 0 -0.112097 -1.327865 -0.289148 15 1 0 2.108071 -0.328046 -0.136454 16 1 0 1.413259 1.194644 0.537620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074864 0.000000 3 H 1.073914 1.805412 0.000000 4 C 1.392026 2.118926 2.110928 0.000000 5 C 2.427102 3.378434 2.720594 1.386397 0.000000 6 H 2.115131 2.416851 3.040335 1.076984 2.098129 7 H 3.385096 4.235655 3.767622 2.122847 1.075739 8 H 2.737160 3.782247 2.592626 2.131759 1.077169 9 C 3.176485 4.067409 3.496683 2.711075 2.040412 10 H 4.073341 5.035233 4.227373 3.507776 2.477807 11 H 3.445078 4.154045 4.038673 2.805752 2.417985 12 C 2.718365 3.540030 2.841009 2.915691 2.691023 13 C 2.079862 2.545946 2.474303 2.728419 3.168346 14 H 3.239852 4.102737 2.992221 3.606822 3.227330 15 H 2.506363 2.725126 2.630908 3.520053 4.058925 16 H 2.428492 2.614558 3.159353 2.815701 3.447757 6 7 8 9 10 6 H 0.000000 7 H 2.401538 0.000000 8 H 3.050600 1.811818 0.000000 9 C 3.191265 2.468693 2.377080 0.000000 10 H 4.027470 2.644392 2.534420 1.075284 0.000000 11 H 2.904745 2.575697 3.104097 1.075096 1.813056 12 C 3.577427 3.485353 2.758761 1.384505 2.129891 13 C 3.215555 4.042503 3.459536 2.398110 3.370941 14 H 4.429422 4.068787 2.919607 2.134908 2.467552 15 H 4.054820 5.009088 4.184674 3.368985 4.253453 16 H 2.923998 4.144196 4.016197 2.680922 3.732237 11 12 13 14 15 11 H 0.000000 12 C 2.102715 0.000000 13 C 2.643823 1.391613 0.000000 14 H 3.050672 1.075152 2.121805 0.000000 15 H 3.696288 2.134918 1.075585 2.439693 0.000000 16 H 2.474452 2.134610 1.074303 3.061586 1.804362 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.062958 -1.167243 0.249529 2 1 0 -1.465360 -2.046062 -0.220664 3 1 0 -0.954677 -1.245913 1.315069 4 6 0 -1.437443 0.072287 -0.261415 5 6 0 -0.924552 1.255908 0.246603 6 1 0 -1.784658 0.102443 -1.280447 7 1 0 -1.192794 2.180796 -0.232815 8 1 0 -0.734132 1.337291 1.303679 9 6 0 1.050246 1.149923 -0.255615 10 1 0 1.416971 2.063367 0.177245 11 1 0 0.914086 1.176044 -1.321734 12 6 0 1.420504 -0.062985 0.299920 13 6 0 0.951288 -1.246134 -0.262738 14 1 0 1.808460 -0.097744 1.302034 15 1 0 1.226130 -2.185800 0.182653 16 1 0 0.783464 -1.294957 -1.322727 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5966368 3.9176769 2.4299379 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5970893555 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\optimistation_chair_TS_attempt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998803 0.003952 0.006884 -0.048274 Ang= 5.61 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724578. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.617593844 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008823187 0.002942628 -0.006273448 2 1 0.002266572 -0.002158281 0.002867805 3 1 0.002771756 -0.003503937 0.003598191 4 6 0.005152368 0.000738731 0.014203394 5 6 -0.003143042 -0.007960272 -0.000160995 6 1 0.000996218 0.001597155 -0.003134349 7 1 -0.000746326 -0.001011483 -0.000917913 8 1 -0.000453060 0.003465050 -0.001190984 9 6 -0.000709862 0.003117137 -0.000161270 10 1 -0.000589284 0.001153501 -0.000558070 11 1 -0.003463812 0.000340390 -0.000944870 12 6 0.010896851 0.002935512 -0.000126093 13 6 -0.001925881 -0.001841048 -0.006140608 14 1 -0.001634205 0.000314274 -0.000429280 15 1 0.000061939 0.000253043 -0.000431621 16 1 -0.000657045 -0.000382401 -0.000199887 ------------------------------------------------------------------- Cartesian Forces: Max 0.014203394 RMS 0.003844799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013716437 RMS 0.004543028 Search for a saddle point. Step number 20 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19473 0.00523 0.01569 0.01797 0.02125 Eigenvalues --- 0.02468 0.02644 0.03460 0.03511 0.04065 Eigenvalues --- 0.04675 0.05713 0.06083 0.07469 0.08236 Eigenvalues --- 0.10426 0.11295 0.12575 0.13119 0.14400 Eigenvalues --- 0.15091 0.15715 0.16648 0.19508 0.20959 Eigenvalues --- 0.27791 0.32986 0.36410 0.36880 0.39216 Eigenvalues --- 0.39632 0.40124 0.40176 0.40203 0.40401 Eigenvalues --- 0.40532 0.41662 0.48854 0.55009 0.75318 Eigenvalues --- 0.84972 1.74802 Eigenvectors required to have negative eigenvalues: R13 R3 R9 D11 R8 1 -0.25817 -0.25299 -0.24722 0.24469 -0.23549 D22 R12 R4 D30 A15 1 0.21480 0.21249 0.21203 -0.19073 0.18748 RFO step: Lambda0=1.778100405D-05 Lambda=-3.17573777D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03043619 RMS(Int)= 0.00093713 Iteration 2 RMS(Cart)= 0.00124110 RMS(Int)= 0.00052264 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00052263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03120 0.00078 0.00000 0.00089 0.00089 2.03209 R2 2.02940 0.00074 0.00000 -0.00051 -0.00051 2.02889 R3 2.63055 -0.00168 0.00000 -0.00883 -0.00883 2.62172 R4 2.61991 0.00087 0.00000 0.00136 0.00136 2.62127 R5 2.03520 0.00045 0.00000 -0.00210 -0.00210 2.03310 R6 2.03285 -0.00014 0.00000 0.00043 0.00043 2.03328 R7 2.03555 -0.00303 0.00000 -0.00376 -0.00379 2.03177 R8 4.56933 -0.00533 0.00000 -0.03904 -0.03909 4.53024 R9 4.49203 -0.00333 0.00000 0.02908 0.02912 4.52115 R10 2.03199 0.00000 0.00000 0.00140 0.00140 2.03339 R11 2.03164 -0.00046 0.00000 -0.00245 -0.00242 2.02922 R12 2.61634 0.00551 0.00000 0.00558 0.00558 2.62191 R13 2.62977 -0.00280 0.00000 -0.00590 -0.00590 2.62387 R14 2.03174 -0.00002 0.00000 0.00133 0.00133 2.03307 R15 2.03256 -0.00004 0.00000 0.00008 0.00008 2.03264 R16 2.03014 -0.00053 0.00000 -0.00060 -0.00060 2.02954 A1 1.99532 -0.00306 0.00000 0.00285 0.00114 1.99646 A2 2.05642 0.00323 0.00000 0.02141 0.01994 2.07637 A3 2.04490 0.00575 0.00000 0.03131 0.02985 2.07475 A4 2.12491 -0.01057 0.00000 -0.00859 -0.00996 2.11495 A5 2.04762 0.00280 0.00000 0.01788 0.01640 2.06403 A6 2.02871 0.00690 0.00000 0.02798 0.02663 2.05534 A7 2.06970 0.00451 0.00000 0.00367 0.00363 2.07333 A8 2.08231 0.00132 0.00000 0.00846 0.00865 2.09096 A9 1.58623 -0.01372 0.00000 0.00221 0.00232 1.58856 A10 2.00036 -0.00361 0.00000 -0.01217 -0.01226 1.98810 A11 1.49968 0.00377 0.00000 -0.02741 -0.02736 1.47232 A12 2.09970 0.00752 0.00000 0.02354 0.02294 2.12264 A13 1.02747 -0.00679 0.00000 -0.01747 -0.01806 1.00941 A14 1.49572 0.00305 0.00000 -0.01913 -0.01931 1.47640 A15 2.15737 0.00502 0.00000 -0.02605 -0.02677 2.13060 A16 1.57739 -0.01198 0.00000 0.01423 0.01420 1.59159 A17 2.00617 -0.00370 0.00000 -0.01959 -0.01985 1.98632 A18 2.08458 0.00257 0.00000 -0.01180 -0.01179 2.07279 A19 2.04099 0.00388 0.00000 0.04443 0.04433 2.08532 A20 0.99311 -0.00585 0.00000 0.01264 0.01215 1.00526 A21 2.08566 0.00209 0.00000 0.02049 0.02038 2.10605 A22 2.09303 -0.00261 0.00000 -0.02918 -0.02925 2.06377 A23 2.06126 -0.00036 0.00000 0.00041 0.00025 2.06151 A24 2.08194 0.00074 0.00000 -0.00284 -0.00295 2.07899 A25 2.08317 -0.00088 0.00000 -0.00892 -0.00903 2.07414 A26 1.99192 0.00029 0.00000 -0.00113 -0.00126 1.99066 D1 -3.09434 0.00375 0.00000 -0.00695 -0.00652 -3.10085 D2 -0.39266 0.00341 0.00000 0.09493 0.09526 -0.29740 D3 0.70020 -0.00424 0.00000 -0.09345 -0.09378 0.60641 D4 -2.88131 -0.00458 0.00000 0.00843 0.00799 -2.87332 D5 3.06428 -0.00532 0.00000 0.02466 0.02484 3.08912 D6 -0.63256 -0.00212 0.00000 0.02080 0.02104 -0.61152 D7 1.56606 -0.00203 0.00000 0.05477 0.05488 1.62094 D8 0.35813 -0.00408 0.00000 -0.07392 -0.07409 0.28404 D9 2.94448 -0.00088 0.00000 -0.07778 -0.07789 2.86659 D10 -1.14008 -0.00078 0.00000 -0.04381 -0.04405 -1.18413 D11 1.87433 -0.01288 0.00000 -0.00654 -0.00647 1.86786 D12 -1.80146 -0.00740 0.00000 -0.00575 -0.00564 -1.80710 D13 -0.05252 -0.00068 0.00000 -0.03593 -0.03660 -0.08912 D14 -2.06581 0.00653 0.00000 0.05812 0.05830 -2.00751 D15 2.14748 0.00109 0.00000 0.05401 0.05411 2.20159 D16 0.11888 0.00145 0.00000 0.08032 0.08128 0.20016 D17 2.16905 0.00027 0.00000 0.03523 0.03533 2.20438 D18 0.12270 0.00135 0.00000 0.07956 0.07834 0.20104 D19 -2.02852 0.00373 0.00000 0.02288 0.02283 -2.00569 D20 -0.05574 -0.00058 0.00000 -0.03532 -0.03417 -0.08991 D21 -1.83791 -0.00492 0.00000 0.02189 0.02165 -1.81626 D22 1.86903 -0.01035 0.00000 0.00441 0.00431 1.87334 D23 1.65810 -0.00300 0.00000 -0.03737 -0.03705 1.62105 D24 -1.16606 0.00019 0.00000 -0.00796 -0.00781 -1.17387 D25 -3.13679 -0.00638 0.00000 -0.05082 -0.05082 3.09557 D26 0.32223 -0.00319 0.00000 -0.02141 -0.02157 0.30066 D27 -0.58687 -0.00276 0.00000 -0.03396 -0.03404 -0.62090 D28 2.87216 0.00043 0.00000 -0.00455 -0.00479 2.86737 D29 -3.12176 0.00210 0.00000 0.00940 0.00953 -3.11223 D30 0.56849 0.00171 0.00000 0.03547 0.03554 0.60404 D31 -0.29187 -0.00145 0.00000 -0.02493 -0.02501 -0.31687 D32 -2.88480 -0.00184 0.00000 0.00114 0.00100 -2.88380 Item Value Threshold Converged? Maximum Force 0.013716 0.000450 NO RMS Force 0.004543 0.000300 NO Maximum Displacement 0.125531 0.001800 NO RMS Displacement 0.030359 0.001200 NO Predicted change in Energy=-1.705137D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.136287 1.190350 -1.872149 2 1 0 2.093024 1.679643 -1.912009 3 1 0 1.079899 0.280132 -2.438744 4 6 0 -0.007626 1.962117 -1.728657 5 6 0 -1.260621 1.376343 -1.623965 6 1 0 0.101682 2.976193 -1.386313 7 1 0 -2.116592 2.008555 -1.464843 8 1 0 -1.478309 0.478337 -2.173671 9 6 0 -1.146267 0.472418 0.195657 10 1 0 -2.101528 -0.021942 0.225883 11 1 0 -1.109507 1.379888 0.768565 12 6 0 0.000077 -0.297730 0.062219 13 6 0 1.248620 0.301806 -0.035819 14 1 0 -0.104607 -1.310675 -0.284841 15 1 0 2.118075 -0.317951 -0.165927 16 1 0 1.433697 1.205959 0.513454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075333 0.000000 3 H 1.073642 1.806240 0.000000 4 C 1.387354 2.127473 2.125090 0.000000 5 C 2.416890 3.379630 2.709904 1.387116 0.000000 6 H 2.120302 2.433689 3.055039 1.075870 2.114679 7 H 3.378843 4.246058 3.762112 2.125910 1.075964 8 H 2.726535 3.777039 2.579531 2.136013 1.075165 9 C 3.162484 4.048785 3.454397 2.686763 2.034990 10 H 4.044112 5.006021 4.160886 3.484415 2.466630 11 H 3.471727 4.187068 4.036062 2.790923 2.397300 12 C 2.692051 3.491134 2.784737 2.883437 2.689813 13 C 2.043096 2.476196 2.408938 2.683373 3.158026 14 H 3.211619 4.052069 2.927972 3.578432 3.217092 15 H 2.479934 2.653265 2.569282 3.487039 4.051184 16 H 2.404122 2.557726 3.114130 2.770605 3.443391 6 7 8 9 10 6 H 0.000000 7 H 2.421410 0.000000 8 H 3.058691 1.803167 0.000000 9 C 3.213860 2.461404 2.392489 0.000000 10 H 4.054889 2.642291 2.529139 1.076025 0.000000 11 H 2.942561 2.529338 3.099284 1.073814 1.801037 12 C 3.581500 3.482981 2.790540 1.387457 2.125932 13 C 3.208060 4.034818 3.469542 2.412089 3.375914 14 H 4.430917 4.056818 2.941989 2.120225 2.430919 15 H 4.050502 5.003221 4.195127 3.378070 4.248081 16 H 2.918409 4.142749 4.028630 2.700980 3.753432 11 12 13 14 15 11 H 0.000000 12 C 2.131785 0.000000 13 C 2.714786 1.388494 0.000000 14 H 3.059186 1.075856 2.119747 0.000000 15 H 3.764734 2.130347 1.075629 2.437203 0.000000 16 H 2.561879 2.126020 1.073987 3.055667 1.803395 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.012426 -1.190055 0.261753 2 1 0 -1.352943 -2.100615 -0.197887 3 1 0 -0.853225 -1.260815 1.321165 4 6 0 -1.412875 0.024582 -0.275881 5 6 0 -0.962694 1.226298 0.250717 6 1 0 -1.809675 0.032972 -1.275869 7 1 0 -1.258479 2.144297 -0.226242 8 1 0 -0.799808 1.318136 1.309496 9 6 0 1.009136 1.187308 -0.250828 10 1 0 1.345623 2.095153 0.218663 11 1 0 0.856371 1.277845 -1.309858 12 6 0 1.416201 -0.028755 0.278818 13 6 0 0.962119 -1.224297 -0.261926 14 1 0 1.808716 -0.042033 1.280428 15 1 0 1.271997 -2.152158 0.185320 16 1 0 0.794663 -1.283266 -1.321137 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5852908 3.9961913 2.4552706 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3423354499 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\optimistation_chair_TS_attempt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999877 -0.000485 -0.001896 -0.015574 Ang= -1.80 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619187707 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001332173 -0.000647569 0.001784438 2 1 0.000426131 -0.000413259 -0.000263279 3 1 0.000645822 -0.000280991 -0.000011476 4 6 0.000160987 0.001320672 -0.001031660 5 6 -0.001708939 -0.002417773 0.002265906 6 1 0.000573519 -0.000087321 0.000383148 7 1 -0.000189954 -0.000118293 -0.000817711 8 1 0.001105246 0.001156837 -0.000446243 9 6 -0.001901993 0.000480938 -0.001163959 10 1 -0.000185148 0.000300979 0.000200974 11 1 0.000829399 -0.000109158 0.000306704 12 6 0.001938557 0.000443514 -0.000458822 13 6 -0.000692860 0.000254829 -0.000433694 14 1 -0.000182940 0.000020368 0.000045132 15 1 0.000176085 0.000186874 -0.000449285 16 1 0.000338259 -0.000090645 0.000089827 ------------------------------------------------------------------- Cartesian Forces: Max 0.002417773 RMS 0.000895446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002747960 RMS 0.001029120 Search for a saddle point. Step number 21 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.18291 0.00853 0.01614 0.01731 0.02266 Eigenvalues --- 0.02434 0.02768 0.03375 0.03799 0.04131 Eigenvalues --- 0.05059 0.05626 0.06066 0.07340 0.08300 Eigenvalues --- 0.10466 0.11266 0.12622 0.13166 0.14417 Eigenvalues --- 0.15477 0.15992 0.16693 0.19337 0.20946 Eigenvalues --- 0.27837 0.33053 0.36370 0.36882 0.39219 Eigenvalues --- 0.39634 0.40133 0.40179 0.40204 0.40402 Eigenvalues --- 0.40537 0.41646 0.48863 0.55043 0.76320 Eigenvalues --- 0.84770 1.75413 Eigenvectors required to have negative eigenvalues: R3 R13 D11 R9 D22 1 -0.25431 -0.24832 0.24624 -0.24283 0.22454 R8 D30 R4 R12 A15 1 -0.22128 -0.20824 0.20282 0.20113 0.18779 RFO step: Lambda0=9.071402015D-06 Lambda=-2.08280156D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01209055 RMS(Int)= 0.00010735 Iteration 2 RMS(Cart)= 0.00011890 RMS(Int)= 0.00003860 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003860 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03209 0.00020 0.00000 0.00114 0.00114 2.03322 R2 2.02889 0.00021 0.00000 0.00056 0.00056 2.02945 R3 2.62172 0.00038 0.00000 0.00179 0.00179 2.62351 R4 2.62127 0.00032 0.00000 0.00281 0.00281 2.62408 R5 2.03310 0.00010 0.00000 0.00008 0.00008 2.03318 R6 2.03328 -0.00004 0.00000 -0.00031 -0.00031 2.03297 R7 2.03177 -0.00108 0.00000 0.00045 0.00046 2.03223 R8 4.53024 -0.00077 0.00000 -0.00853 -0.00852 4.52172 R9 4.52115 -0.00104 0.00000 -0.00283 -0.00284 4.51831 R10 2.03339 0.00003 0.00000 -0.00040 -0.00040 2.03299 R11 2.02922 -0.00010 0.00000 0.00359 0.00359 2.03281 R12 2.62191 0.00097 0.00000 0.00240 0.00240 2.62432 R13 2.62387 0.00005 0.00000 -0.00104 -0.00104 2.62284 R14 2.03307 -0.00002 0.00000 -0.00009 -0.00009 2.03298 R15 2.03264 0.00009 0.00000 -0.00004 -0.00004 2.03261 R16 2.02954 0.00003 0.00000 0.00033 0.00033 2.02987 A1 1.99646 -0.00085 0.00000 -0.01243 -0.01244 1.98401 A2 2.07637 0.00046 0.00000 0.00096 0.00095 2.07731 A3 2.07475 0.00063 0.00000 0.00479 0.00477 2.07952 A4 2.11495 -0.00275 0.00000 -0.00849 -0.00858 2.10637 A5 2.06403 0.00055 0.00000 -0.00404 -0.00412 2.05991 A6 2.05534 0.00183 0.00000 0.00564 0.00553 2.06087 A7 2.07333 0.00135 0.00000 0.00390 0.00382 2.07715 A8 2.09096 -0.00082 0.00000 -0.00817 -0.00820 2.08275 A9 1.58856 -0.00246 0.00000 -0.00369 -0.00368 1.58487 A10 1.98810 -0.00043 0.00000 -0.00674 -0.00687 1.98123 A11 1.47232 0.00101 0.00000 0.01606 0.01606 1.48838 A12 2.12264 0.00192 0.00000 0.01127 0.01126 2.13390 A13 1.00941 -0.00169 0.00000 -0.00812 -0.00817 1.00124 A14 1.47640 0.00065 0.00000 0.01129 0.01131 1.48771 A15 2.13060 0.00158 0.00000 0.00546 0.00542 2.13602 A16 1.59159 -0.00245 0.00000 -0.00908 -0.00907 1.58253 A17 1.98632 -0.00034 0.00000 -0.00557 -0.00560 1.98072 A18 2.07279 0.00122 0.00000 0.00406 0.00407 2.07685 A19 2.08532 -0.00045 0.00000 -0.00137 -0.00135 2.08397 A20 1.00526 -0.00176 0.00000 -0.00544 -0.00549 0.99976 A21 2.10605 -0.00051 0.00000 0.00246 0.00246 2.10851 A22 2.06377 -0.00003 0.00000 -0.00304 -0.00304 2.06074 A23 2.06151 0.00034 0.00000 0.00108 0.00108 2.06260 A24 2.07899 0.00026 0.00000 0.00098 0.00097 2.07996 A25 2.07414 0.00030 0.00000 -0.00362 -0.00363 2.07051 A26 1.99066 -0.00032 0.00000 -0.00280 -0.00282 1.98784 D1 -3.10085 0.00045 0.00000 0.00850 0.00846 -3.09239 D2 -0.29740 -0.00042 0.00000 -0.01348 -0.01343 -0.31084 D3 0.60641 0.00026 0.00000 0.02514 0.02509 0.63150 D4 -2.87332 -0.00061 0.00000 0.00315 0.00319 -2.87013 D5 3.08912 -0.00117 0.00000 0.01092 0.01092 3.10003 D6 -0.61152 -0.00111 0.00000 -0.01268 -0.01270 -0.62422 D7 1.62094 -0.00092 0.00000 -0.00523 -0.00526 1.61568 D8 0.28404 -0.00007 0.00000 0.03459 0.03462 0.31867 D9 2.86659 -0.00001 0.00000 0.01098 0.01101 2.87760 D10 -1.18413 0.00018 0.00000 0.01844 0.01845 -1.16568 D11 1.86786 -0.00257 0.00000 0.00562 0.00558 1.87344 D12 -1.80710 -0.00197 0.00000 -0.01363 -0.01352 -1.82062 D13 -0.08912 0.00008 0.00000 0.00855 0.00863 -0.08049 D14 -2.00751 0.00182 0.00000 -0.01239 -0.01236 -2.01987 D15 2.20159 0.00025 0.00000 -0.01614 -0.01604 2.18555 D16 0.20016 -0.00022 0.00000 -0.02024 -0.02031 0.17985 D17 2.20438 0.00004 0.00000 -0.01931 -0.01925 2.18512 D18 0.20104 -0.00026 0.00000 -0.02097 -0.02098 0.18005 D19 -2.00569 0.00149 0.00000 -0.01468 -0.01467 -2.02037 D20 -0.08991 0.00014 0.00000 0.00923 0.00926 -0.08065 D21 -1.81626 -0.00132 0.00000 -0.00449 -0.00445 -1.82070 D22 1.87334 -0.00248 0.00000 -0.00057 -0.00056 1.87278 D23 1.62105 -0.00039 0.00000 -0.00151 -0.00151 1.61954 D24 -1.17387 0.00018 0.00000 -0.00334 -0.00334 -1.17721 D25 3.09557 -0.00104 0.00000 0.00626 0.00626 3.10183 D26 0.30066 -0.00047 0.00000 0.00442 0.00443 0.30508 D27 -0.62090 -0.00034 0.00000 -0.00095 -0.00095 -0.62185 D28 2.86737 0.00024 0.00000 -0.00278 -0.00278 2.86459 D29 -3.11223 0.00078 0.00000 0.01169 0.01170 -3.10053 D30 0.60404 0.00045 0.00000 0.02279 0.02278 0.62682 D31 -0.31687 0.00014 0.00000 0.01273 0.01273 -0.30414 D32 -2.88380 -0.00019 0.00000 0.02382 0.02382 -2.85998 Item Value Threshold Converged? Maximum Force 0.002748 0.000450 NO RMS Force 0.001029 0.000300 NO Maximum Displacement 0.039684 0.001800 NO RMS Displacement 0.012105 0.001200 NO Predicted change in Energy=-1.008661D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.132598 1.192551 -1.862041 2 1 0 2.090665 1.680895 -1.897608 3 1 0 1.088630 0.286773 -2.437351 4 6 0 -0.012895 1.965613 -1.729366 5 6 0 -1.262030 1.368785 -1.621339 6 1 0 0.097402 2.976593 -1.378171 7 1 0 -2.127629 1.991949 -1.480797 8 1 0 -1.465936 0.469625 -2.174905 9 6 0 -1.145589 0.480356 0.194502 10 1 0 -2.103223 -0.008091 0.236090 11 1 0 -1.103461 1.390672 0.766090 12 6 0 -0.000446 -0.293608 0.059619 13 6 0 1.250072 0.299374 -0.045117 14 1 0 -0.112078 -1.307594 -0.282037 15 1 0 2.115459 -0.323465 -0.186927 16 1 0 1.444767 1.193014 0.518198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075936 0.000000 3 H 1.073940 1.799714 0.000000 4 C 1.388301 2.129397 2.129108 0.000000 5 C 2.413139 3.378506 2.713343 1.388601 0.000000 6 H 2.118624 2.433464 3.056064 1.075911 2.119489 7 H 3.378382 4.250234 3.763900 2.129455 1.075800 8 H 2.715305 3.767423 2.574513 2.132560 1.075408 9 C 3.150671 4.036280 3.457724 2.681464 2.024880 10 H 4.039087 4.999403 4.173985 3.482527 2.460373 11 H 3.456340 4.169168 4.035578 2.783378 2.392789 12 C 2.680528 3.478813 2.785280 2.881787 2.679695 13 C 2.027999 2.459048 2.397709 2.684796 3.152582 14 H 3.208794 4.048853 2.937530 3.580291 3.206108 15 H 2.463803 2.635242 2.547778 3.485525 4.040876 16 H 2.400622 2.547808 3.111812 2.788051 3.454745 6 7 8 9 10 6 H 0.000000 7 H 2.435327 0.000000 8 H 3.060016 1.799193 0.000000 9 C 3.201488 2.460882 2.390989 0.000000 10 H 4.044370 2.635993 2.539143 1.075812 0.000000 11 H 2.924906 2.541448 3.103091 1.075716 1.799156 12 C 3.573658 3.481603 2.779080 1.388729 2.129397 13 C 3.205181 4.041640 3.455674 2.414408 3.379082 14 H 4.427150 4.048019 2.928206 2.119434 2.433479 15 H 4.047468 5.003902 4.172222 3.380244 4.251550 16 H 2.931341 4.170886 4.030916 2.706031 3.756390 11 12 13 14 15 11 H 0.000000 12 C 2.133670 0.000000 13 C 2.718107 1.387945 0.000000 14 H 3.059748 1.075806 2.119890 0.000000 15 H 3.769344 2.130429 1.075608 2.437105 0.000000 16 H 2.567876 2.123436 1.074161 3.052407 1.801870 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.969746 -1.215668 0.255124 2 1 0 -1.279604 -2.136777 -0.206595 3 1 0 -0.816661 -1.294784 1.315149 4 6 0 -1.415555 -0.012851 -0.275786 5 6 0 -0.990858 1.197378 0.256370 6 1 0 -1.804516 -0.016323 -1.278922 7 1 0 -1.322644 2.113234 -0.200217 8 1 0 -0.831532 1.279686 1.316721 9 6 0 0.967949 1.215474 -0.256356 10 1 0 1.282451 2.136788 0.201508 11 1 0 0.809019 1.296325 -1.317190 12 6 0 1.412661 0.012706 0.276699 13 6 0 0.993014 -1.198804 -0.254840 14 1 0 1.810757 0.018317 1.276123 15 1 0 1.323620 -2.114563 0.202345 16 1 0 0.844330 -1.271308 -1.316187 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5868229 4.0200326 2.4638980 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5791106380 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\optimistation_chair_TS_attempt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999895 -0.000004 -0.000414 -0.014499 Ang= -1.66 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619273992 A.U. after 11 cycles NFock= 11 Conv=0.83D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001108758 -0.000356944 0.000182791 2 1 -0.000050972 0.000248669 -0.000187126 3 1 -0.000475146 -0.000292831 0.000131212 4 6 0.000347747 -0.000079359 0.000932155 5 6 -0.001435850 -0.001620420 -0.000133153 6 1 -0.000154241 0.000103992 -0.000187845 7 1 -0.000012850 0.000308110 0.000213405 8 1 0.001007845 0.000875891 -0.000069063 9 6 -0.000836530 0.001951262 0.000126675 10 1 -0.000040034 -0.000378811 -0.000109986 11 1 0.000978684 -0.001082309 -0.000417617 12 6 -0.000312806 -0.001100244 0.000301308 13 6 -0.000446281 0.001159346 0.000260579 14 1 -0.000086290 0.000042321 -0.000427688 15 1 0.000026928 -0.000224187 -0.000033257 16 1 0.000381036 0.000445515 -0.000582389 ------------------------------------------------------------------- Cartesian Forces: Max 0.001951262 RMS 0.000652549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001524248 RMS 0.000548778 Search for a saddle point. Step number 22 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.16782 0.00919 0.01513 0.01966 0.02198 Eigenvalues --- 0.02607 0.02739 0.03234 0.03803 0.04088 Eigenvalues --- 0.05225 0.05560 0.05977 0.07086 0.08319 Eigenvalues --- 0.10332 0.11328 0.12671 0.13136 0.14675 Eigenvalues --- 0.15471 0.16222 0.16882 0.19132 0.20969 Eigenvalues --- 0.27827 0.33042 0.36498 0.37050 0.39221 Eigenvalues --- 0.39648 0.40141 0.40190 0.40205 0.40404 Eigenvalues --- 0.40537 0.41673 0.48920 0.54953 0.76406 Eigenvalues --- 0.84821 1.75774 Eigenvectors required to have negative eigenvalues: R3 R13 D11 D30 R9 1 0.25221 0.24425 -0.23938 0.23446 0.23188 R8 D22 R4 R12 A15 1 0.22469 -0.21734 -0.20084 -0.19726 -0.18344 RFO step: Lambda0=8.619771026D-07 Lambda=-6.02521954D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00626931 RMS(Int)= 0.00002448 Iteration 2 RMS(Cart)= 0.00004167 RMS(Int)= 0.00000465 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000465 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03322 0.00007 0.00000 0.00010 0.00010 2.03333 R2 2.02945 0.00020 0.00000 0.00036 0.00036 2.02982 R3 2.62351 0.00069 0.00000 0.00198 0.00198 2.62549 R4 2.62408 0.00047 0.00000 0.00035 0.00035 2.62442 R5 2.03318 0.00002 0.00000 -0.00009 -0.00009 2.03309 R6 2.03297 0.00022 0.00000 0.00046 0.00046 2.03343 R7 2.03223 -0.00099 0.00000 -0.00275 -0.00275 2.02948 R8 4.52172 -0.00053 0.00000 0.00038 0.00039 4.52210 R9 4.51831 -0.00038 0.00000 0.00420 0.00420 4.52251 R10 2.03299 0.00020 0.00000 0.00048 0.00048 2.03347 R11 2.03281 -0.00117 0.00000 -0.00130 -0.00130 2.03150 R12 2.62432 -0.00049 0.00000 -0.00040 -0.00040 2.62392 R13 2.62284 0.00058 0.00000 0.00217 0.00217 2.62501 R14 2.03298 0.00010 0.00000 0.00014 0.00014 2.03312 R15 2.03261 0.00016 0.00000 0.00093 0.00093 2.03353 R16 2.02987 0.00013 0.00000 -0.00031 -0.00031 2.02956 A1 1.98401 0.00042 0.00000 0.00170 0.00169 1.98570 A2 2.07731 -0.00010 0.00000 -0.00160 -0.00161 2.07570 A3 2.07952 -0.00042 0.00000 -0.00336 -0.00337 2.07615 A4 2.10637 -0.00020 0.00000 -0.00264 -0.00264 2.10373 A5 2.05991 0.00015 0.00000 0.00093 0.00093 2.06084 A6 2.06087 0.00009 0.00000 0.00214 0.00214 2.06301 A7 2.07715 0.00031 0.00000 0.00091 0.00089 2.07805 A8 2.08275 -0.00055 0.00000 -0.00562 -0.00563 2.07712 A9 1.58487 -0.00086 0.00000 0.00331 0.00332 1.58819 A10 1.98123 0.00029 0.00000 0.00035 0.00034 1.98157 A11 1.48838 0.00008 0.00000 0.00018 0.00018 1.48855 A12 2.13390 0.00088 0.00000 0.00500 0.00501 2.13890 A13 1.00124 -0.00088 0.00000 -0.00410 -0.00410 0.99713 A14 1.48771 0.00026 0.00000 -0.00138 -0.00138 1.48633 A15 2.13602 0.00088 0.00000 0.00142 0.00141 2.13744 A16 1.58253 -0.00106 0.00000 0.00343 0.00343 1.58596 A17 1.98072 0.00029 0.00000 0.00186 0.00186 1.98258 A18 2.07685 0.00039 0.00000 -0.00088 -0.00088 2.07597 A19 2.08397 -0.00059 0.00000 -0.00303 -0.00303 2.08094 A20 0.99976 -0.00082 0.00000 -0.00233 -0.00234 0.99743 A21 2.10851 -0.00152 0.00000 -0.00065 -0.00066 2.10785 A22 2.06074 0.00071 0.00000 0.00064 0.00063 2.06137 A23 2.06260 0.00061 0.00000 -0.00192 -0.00192 2.06068 A24 2.07996 -0.00049 0.00000 -0.00481 -0.00481 2.07515 A25 2.07051 0.00103 0.00000 0.01074 0.01074 2.08125 A26 1.98784 -0.00018 0.00000 -0.00337 -0.00337 1.98446 D1 -3.09239 -0.00034 0.00000 -0.00916 -0.00916 -3.10155 D2 -0.31084 -0.00022 0.00000 -0.00740 -0.00739 -0.31823 D3 0.63150 -0.00030 0.00000 -0.00366 -0.00366 0.62784 D4 -2.87013 -0.00017 0.00000 -0.00189 -0.00189 -2.87202 D5 3.10003 -0.00031 0.00000 0.00341 0.00341 3.10344 D6 -0.62422 -0.00012 0.00000 -0.00459 -0.00459 -0.62881 D7 1.61568 0.00009 0.00000 0.00140 0.00139 1.61707 D8 0.31867 -0.00045 0.00000 0.00189 0.00189 0.32056 D9 2.87760 -0.00026 0.00000 -0.00611 -0.00611 2.87149 D10 -1.16568 -0.00005 0.00000 -0.00013 -0.00013 -1.16581 D11 1.87344 -0.00080 0.00000 0.00379 0.00378 1.87722 D12 -1.82062 -0.00059 0.00000 -0.00349 -0.00349 -1.82411 D13 -0.08049 0.00020 0.00000 -0.00025 -0.00025 -0.08074 D14 -2.01987 0.00060 0.00000 0.00282 0.00281 -2.01707 D15 2.18555 0.00021 0.00000 0.00220 0.00220 2.18774 D16 0.17985 -0.00036 0.00000 0.00065 0.00065 0.18050 D17 2.18512 0.00034 0.00000 0.00190 0.00190 2.18703 D18 0.18005 -0.00036 0.00000 0.00029 0.00029 0.18035 D19 -2.02037 0.00082 0.00000 0.00076 0.00076 -2.01961 D20 -0.08065 0.00019 0.00000 0.00008 0.00008 -0.08057 D21 -1.82070 -0.00084 0.00000 -0.00023 -0.00024 -1.82094 D22 1.87278 -0.00114 0.00000 0.00356 0.00356 1.87634 D23 1.61954 -0.00043 0.00000 -0.00833 -0.00833 1.61121 D24 -1.17721 0.00010 0.00000 -0.00172 -0.00172 -1.17893 D25 3.10183 -0.00074 0.00000 -0.00797 -0.00798 3.09385 D26 0.30508 -0.00020 0.00000 -0.00137 -0.00137 0.30372 D27 -0.62185 -0.00047 0.00000 -0.01118 -0.01118 -0.63302 D28 2.86459 0.00006 0.00000 -0.00457 -0.00457 2.86003 D29 -3.10053 0.00031 0.00000 0.00317 0.00316 -3.09737 D30 0.62682 -0.00029 0.00000 -0.00045 -0.00046 0.62636 D31 -0.30414 -0.00020 0.00000 -0.00296 -0.00296 -0.30709 D32 -2.85998 -0.00080 0.00000 -0.00658 -0.00657 -2.86655 Item Value Threshold Converged? Maximum Force 0.001524 0.000450 NO RMS Force 0.000549 0.000300 NO Maximum Displacement 0.017061 0.001800 NO RMS Displacement 0.006258 0.001200 NO Predicted change in Energy=-2.971483D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.132182 1.188122 -1.861664 2 1 0 2.090734 1.674989 -1.905194 3 1 0 1.079858 0.282765 -2.437295 4 6 0 -0.011066 1.965827 -1.725825 5 6 0 -1.261011 1.370140 -1.618526 6 1 0 0.102617 2.976055 -1.373696 7 1 0 -2.126859 1.993517 -1.478603 8 1 0 -1.462002 0.476602 -2.179389 9 6 0 -1.148263 0.477878 0.193167 10 1 0 -2.104749 -0.013865 0.228339 11 1 0 -1.109086 1.384451 0.769596 12 6 0 -0.000733 -0.292987 0.063070 13 6 0 1.248693 0.304739 -0.042972 14 1 0 -0.107528 -1.307074 -0.280057 15 1 0 2.113628 -0.319758 -0.183968 16 1 0 1.449891 1.202042 0.511857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075991 0.000000 3 H 1.074132 1.800913 0.000000 4 C 1.389349 2.129395 2.128145 0.000000 5 C 2.412389 3.377767 2.707847 1.388783 0.000000 6 H 2.120099 2.434722 3.056150 1.075862 2.120940 7 H 3.378867 4.251062 3.758829 2.130367 1.076044 8 H 2.708690 3.759421 2.562253 2.128081 1.073952 9 C 3.150747 4.040705 3.452814 2.681369 2.022641 10 H 4.036163 5.000627 4.163570 3.481587 2.457290 11 H 3.461988 4.180642 4.036006 2.787611 2.392993 12 C 2.679885 3.481555 2.784061 2.881404 2.679936 13 C 2.025237 2.460588 2.400369 2.679216 3.148979 14 H 3.203805 4.045507 2.931066 3.579305 3.207724 15 H 2.460001 2.634798 2.551313 3.480739 4.037561 16 H 2.394731 2.544895 3.111188 2.779385 3.451924 6 7 8 9 10 6 H 0.000000 7 H 2.438636 0.000000 8 H 3.056867 1.798379 0.000000 9 C 3.203224 2.459599 2.393210 0.000000 10 H 4.047049 2.635095 2.539849 1.076064 0.000000 11 H 2.931745 2.541894 3.105681 1.075026 1.799887 12 C 3.572340 3.482135 2.784995 1.388518 2.128874 13 C 3.196912 4.038237 3.455674 2.414775 3.379451 14 H 4.425539 4.050693 2.936590 2.119699 2.433053 15 H 4.040050 5.000905 4.171453 3.379110 4.249502 16 H 2.918489 4.169113 4.030904 2.715950 3.767530 11 12 13 14 15 11 H 0.000000 12 C 2.131062 0.000000 13 C 2.717567 1.389095 0.000000 14 H 3.057646 1.075879 2.119784 0.000000 15 H 3.768222 2.128912 1.076099 2.432604 0.000000 16 H 2.578385 2.130923 1.073997 3.057507 1.800164 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.989824 -1.197629 0.259413 2 1 0 -1.321622 -2.114412 -0.195753 3 1 0 -0.839171 -1.270743 1.320411 4 6 0 -1.413754 0.011398 -0.278017 5 6 0 -0.968196 1.214656 0.253367 6 1 0 -1.801197 0.011291 -1.281694 7 1 0 -1.283488 2.136472 -0.203488 8 1 0 -0.816787 1.291405 1.313818 9 6 0 0.990014 1.199253 -0.252843 10 1 0 1.318675 2.112826 0.211139 11 1 0 0.838931 1.285586 -1.313693 12 6 0 1.413938 -0.012950 0.275205 13 6 0 0.967999 -1.215415 -0.258465 14 1 0 1.810854 -0.019155 1.275172 15 1 0 1.283185 -2.136514 0.200035 16 1 0 0.809562 -1.292629 -1.317901 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5868555 4.0244957 2.4660712 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6197284571 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\optimistation_chair_TS_attempt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 0.000130 0.000006 0.009102 Ang= 1.04 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619296219 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050242 0.000513908 0.000013909 2 1 0.000071843 -0.000050558 0.000092103 3 1 -0.000166629 -0.000287111 0.000335018 4 6 0.000654564 -0.000365620 0.000619767 5 6 -0.001010536 -0.000223848 -0.000114777 6 1 -0.000144890 0.000088637 -0.000144215 7 1 0.000174060 0.000236784 0.000295713 8 1 0.000455417 -0.000377269 -0.000134746 9 6 -0.001062315 0.001346638 0.000111019 10 1 0.000075903 -0.000198073 0.000137112 11 1 0.000643499 -0.000438109 -0.000424065 12 6 0.000643635 -0.000209987 -0.000073062 13 6 0.000304497 -0.000278073 -0.000657561 14 1 -0.000019271 0.000082750 -0.000261117 15 1 -0.000029085 -0.000033276 0.000101260 16 1 -0.000540450 0.000193208 0.000103644 ------------------------------------------------------------------- Cartesian Forces: Max 0.001346638 RMS 0.000418960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001070771 RMS 0.000369966 Search for a saddle point. Step number 23 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.16397 0.00922 0.01362 0.01820 0.02233 Eigenvalues --- 0.02593 0.02887 0.03319 0.03803 0.03995 Eigenvalues --- 0.05166 0.05462 0.06981 0.07191 0.08724 Eigenvalues --- 0.10210 0.11473 0.12739 0.13214 0.14722 Eigenvalues --- 0.15503 0.16493 0.17227 0.19039 0.20947 Eigenvalues --- 0.27987 0.33052 0.36541 0.37132 0.39223 Eigenvalues --- 0.39659 0.40146 0.40196 0.40206 0.40405 Eigenvalues --- 0.40535 0.41712 0.48977 0.54852 0.76337 Eigenvalues --- 0.85123 1.76216 Eigenvectors required to have negative eigenvalues: R3 R13 D11 D30 R8 1 0.25295 0.24396 -0.23691 0.23652 0.23231 R9 D22 R4 R12 A15 1 0.22798 -0.21368 -0.20065 -0.19940 -0.18342 RFO step: Lambda0=3.132379217D-09 Lambda=-2.27784721D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00297398 RMS(Int)= 0.00001324 Iteration 2 RMS(Cart)= 0.00001194 RMS(Int)= 0.00000595 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000595 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03333 0.00004 0.00000 0.00011 0.00011 2.03344 R2 2.02982 0.00007 0.00000 -0.00001 -0.00001 2.02980 R3 2.62549 -0.00026 0.00000 -0.00007 -0.00007 2.62542 R4 2.62442 0.00021 0.00000 0.00102 0.00102 2.62545 R5 2.03309 0.00002 0.00000 0.00004 0.00004 2.03312 R6 2.03343 0.00004 0.00000 0.00025 0.00025 2.03368 R7 2.02948 0.00023 0.00000 0.00163 0.00163 2.03110 R8 4.52210 -0.00056 0.00000 0.00197 0.00197 4.52407 R9 4.52251 -0.00039 0.00000 0.00231 0.00231 4.52483 R10 2.03347 0.00003 0.00000 0.00021 0.00021 2.03368 R11 2.03150 -0.00039 0.00000 -0.00041 -0.00041 2.03109 R12 2.62392 0.00051 0.00000 0.00165 0.00165 2.62557 R13 2.62501 -0.00025 0.00000 0.00043 0.00043 2.62544 R14 2.03312 0.00001 0.00000 0.00000 0.00000 2.03311 R15 2.03353 -0.00002 0.00000 -0.00018 -0.00018 2.03335 R16 2.02956 0.00011 0.00000 0.00031 0.00031 2.02987 A1 1.98570 0.00007 0.00000 -0.00067 -0.00068 1.98502 A2 2.07570 0.00020 0.00000 0.00042 0.00042 2.07612 A3 2.07615 -0.00004 0.00000 -0.00099 -0.00099 2.07517 A4 2.10373 -0.00019 0.00000 -0.00028 -0.00028 2.10345 A5 2.06084 0.00009 0.00000 0.00013 0.00013 2.06097 A6 2.06301 0.00005 0.00000 -0.00029 -0.00029 2.06271 A7 2.07805 -0.00003 0.00000 -0.00244 -0.00244 2.07560 A8 2.07712 0.00017 0.00000 0.00075 0.00075 2.07786 A9 1.58819 -0.00107 0.00000 -0.00121 -0.00121 1.58698 A10 1.98157 0.00010 0.00000 -0.00047 -0.00047 1.98110 A11 1.48855 0.00027 0.00000 0.00131 0.00131 1.48987 A12 2.13890 0.00042 0.00000 0.00302 0.00302 2.14192 A13 0.99713 -0.00054 0.00000 -0.00354 -0.00354 0.99360 A14 1.48633 0.00026 0.00000 0.00036 0.00036 1.48669 A15 2.13744 0.00065 0.00000 0.00393 0.00393 2.14137 A16 1.58596 -0.00104 0.00000 0.00028 0.00028 1.58624 A17 1.98258 0.00001 0.00000 -0.00085 -0.00085 1.98173 A18 2.07597 0.00008 0.00000 -0.00145 -0.00145 2.07452 A19 2.08094 0.00002 0.00000 -0.00051 -0.00051 2.08042 A20 0.99743 -0.00050 0.00000 -0.00349 -0.00349 0.99393 A21 2.10785 -0.00056 0.00000 -0.00300 -0.00301 2.10484 A22 2.06137 0.00028 0.00000 0.00036 0.00035 2.06172 A23 2.06068 0.00021 0.00000 0.00066 0.00065 2.06133 A24 2.07515 0.00024 0.00000 -0.00050 -0.00053 2.07462 A25 2.08125 -0.00075 0.00000 -0.00706 -0.00708 2.07416 A26 1.98446 0.00039 0.00000 0.00128 0.00125 1.98571 D1 -3.10155 0.00015 0.00000 -0.00261 -0.00261 -3.10416 D2 -0.31823 0.00000 0.00000 -0.00402 -0.00402 -0.32225 D3 0.62784 -0.00032 0.00000 -0.00011 -0.00011 0.62773 D4 -2.87202 -0.00047 0.00000 -0.00153 -0.00153 -2.87354 D5 3.10344 -0.00065 0.00000 -0.00141 -0.00141 3.10204 D6 -0.62881 -0.00019 0.00000 -0.00550 -0.00550 -0.63432 D7 1.61707 -0.00036 0.00000 -0.00231 -0.00231 1.61477 D8 0.32056 -0.00051 0.00000 -0.00008 -0.00008 0.32048 D9 2.87149 -0.00004 0.00000 -0.00418 -0.00418 2.86731 D10 -1.16581 -0.00022 0.00000 -0.00098 -0.00098 -1.16679 D11 1.87722 -0.00094 0.00000 0.00123 0.00123 1.87845 D12 -1.82411 -0.00055 0.00000 -0.00332 -0.00332 -1.82743 D13 -0.08074 0.00011 0.00000 -0.00027 -0.00027 -0.08102 D14 -2.01707 0.00021 0.00000 -0.00071 -0.00070 -2.01777 D15 2.18774 0.00016 0.00000 0.00168 0.00168 2.18943 D16 0.18050 -0.00023 0.00000 0.00074 0.00074 0.18124 D17 2.18703 0.00012 0.00000 0.00085 0.00086 2.18788 D18 0.18035 -0.00020 0.00000 0.00084 0.00084 0.18119 D19 -2.01961 0.00028 0.00000 -0.00064 -0.00064 -2.02025 D20 -0.08057 0.00007 0.00000 -0.00040 -0.00040 -0.08097 D21 -1.82094 -0.00063 0.00000 -0.00242 -0.00242 -1.82336 D22 1.87634 -0.00087 0.00000 0.00295 0.00295 1.87929 D23 1.61121 -0.00005 0.00000 0.00067 0.00067 1.61187 D24 -1.17893 0.00015 0.00000 0.00682 0.00682 -1.17211 D25 3.09385 -0.00033 0.00000 0.00128 0.00128 3.09513 D26 0.30372 -0.00013 0.00000 0.00744 0.00744 0.31115 D27 -0.63302 -0.00011 0.00000 -0.00417 -0.00417 -0.63719 D28 2.86003 0.00009 0.00000 0.00199 0.00199 2.86201 D29 -3.09737 -0.00008 0.00000 -0.00494 -0.00493 -3.10230 D30 0.62636 0.00000 0.00000 0.00630 0.00629 0.63265 D31 -0.30709 -0.00027 0.00000 -0.01115 -0.01115 -0.31824 D32 -2.86655 -0.00018 0.00000 0.00008 0.00008 -2.86647 Item Value Threshold Converged? Maximum Force 0.001071 0.000450 NO RMS Force 0.000370 0.000300 NO Maximum Displacement 0.011594 0.001800 NO RMS Displacement 0.002977 0.001200 NO Predicted change in Energy=-1.139700D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.132145 1.187075 -1.859247 2 1 0 2.090722 1.673744 -1.905758 3 1 0 1.079228 0.280593 -2.433035 4 6 0 -0.011255 1.964902 -1.725781 5 6 0 -1.261511 1.368707 -1.617901 6 1 0 0.101808 2.975526 -1.374530 7 1 0 -2.126117 1.994166 -1.478553 8 1 0 -1.464415 0.476007 -2.181052 9 6 0 -1.146599 0.479770 0.192194 10 1 0 -2.103066 -0.012073 0.229841 11 1 0 -1.105969 1.384491 0.771022 12 6 0 0.000399 -0.293350 0.061467 13 6 0 1.249002 0.306347 -0.046132 14 1 0 -0.107250 -1.305801 -0.286193 15 1 0 2.114892 -0.317581 -0.182995 16 1 0 1.444290 1.200920 0.515490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076048 0.000000 3 H 1.074124 1.800558 0.000000 4 C 1.389313 2.129665 2.127501 0.000000 5 C 2.412639 3.378368 2.706934 1.389326 0.000000 6 H 2.120165 2.435697 3.055887 1.075881 2.121258 7 H 3.378253 4.250518 3.757872 2.129464 1.076179 8 H 2.711328 3.761563 2.563552 2.129731 1.074812 9 C 3.146643 4.038220 3.447579 2.678292 2.019865 10 H 4.033465 4.999062 4.159755 3.479736 2.455386 11 H 3.459254 4.179432 4.032327 2.787346 2.394033 12 C 2.676126 3.479782 2.777737 2.879947 2.678642 13 C 2.019090 2.456924 2.393072 2.675869 3.146703 14 H 3.197660 4.041257 2.921183 3.574790 3.202929 15 H 2.457561 2.633225 2.548155 3.480003 4.037650 16 H 2.395204 2.550270 3.110318 2.779492 3.449764 6 7 8 9 10 6 H 0.000000 7 H 2.436706 0.000000 8 H 3.057961 1.798933 0.000000 9 C 3.200303 2.458505 2.394434 0.000000 10 H 4.044901 2.635173 2.541359 1.076177 0.000000 11 H 2.931469 2.544208 3.109432 1.074809 1.799298 12 C 3.571823 3.482306 2.786840 1.389391 2.128857 13 C 3.194560 4.036334 3.456776 2.413665 3.378449 14 H 4.422436 4.048126 2.933807 2.120698 2.433784 15 H 4.039408 5.000880 4.175338 3.378440 4.249110 16 H 2.919531 4.165724 4.032047 2.708742 3.759878 11 12 13 14 15 11 H 0.000000 12 C 2.131354 0.000000 13 C 2.715884 1.389325 0.000000 14 H 3.058237 1.075877 2.120394 0.000000 15 H 3.765786 2.128715 1.076003 2.434161 0.000000 16 H 2.569595 2.126923 1.074160 3.055098 1.800954 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.972666 -1.208951 0.258394 2 1 0 -1.295568 -2.129959 -0.194771 3 1 0 -0.819023 -1.279636 1.319120 4 6 0 -1.412971 -0.005142 -0.277486 5 6 0 -0.981124 1.203669 0.254032 6 1 0 -1.801337 -0.009271 -1.280818 7 1 0 -1.309219 2.120527 -0.204102 8 1 0 -0.832976 1.283876 1.315559 9 6 0 0.973814 1.209745 -0.253942 10 1 0 1.293430 2.127389 0.208586 11 1 0 0.824764 1.293007 -1.315104 12 6 0 1.413241 0.002982 0.276184 13 6 0 0.979277 -1.203910 -0.257960 14 1 0 1.805686 0.001973 1.277932 15 1 0 1.308298 -2.121680 0.197262 16 1 0 0.828516 -1.276581 -1.319001 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5882338 4.0333562 2.4701543 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7181435205 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\optimistation_chair_TS_attempt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.000015 -0.000053 -0.005897 Ang= -0.68 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619304024 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000313573 0.000092197 -0.000072081 2 1 0.000027187 -0.000010294 0.000158673 3 1 -0.000123499 -0.000180493 0.000056924 4 6 0.000048602 -0.000272342 0.000543253 5 6 -0.000713668 0.000093390 -0.000563075 6 1 -0.000152506 0.000069245 -0.000161641 7 1 0.000115860 0.000082304 0.000335154 8 1 0.000678990 0.000027036 0.000382741 9 6 -0.000820037 0.000005131 0.000321849 10 1 0.000044585 -0.000112431 0.000035647 11 1 0.000701052 -0.000166882 -0.000511588 12 6 -0.000250503 0.000165874 -0.000446353 13 6 0.000090539 -0.000239531 0.000416633 14 1 -0.000082303 0.000024391 -0.000068860 15 1 0.000120914 0.000091491 -0.000132775 16 1 0.000001215 0.000330912 -0.000294502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000820037 RMS 0.000307594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000681488 RMS 0.000233560 Search for a saddle point. Step number 24 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.16125 0.01009 0.01577 0.01808 0.02543 Eigenvalues --- 0.02716 0.03245 0.03402 0.03884 0.04076 Eigenvalues --- 0.05057 0.05560 0.06992 0.07370 0.08822 Eigenvalues --- 0.10161 0.11644 0.13012 0.13253 0.14702 Eigenvalues --- 0.15544 0.16524 0.17411 0.18966 0.20913 Eigenvalues --- 0.28009 0.33155 0.36570 0.37279 0.39230 Eigenvalues --- 0.39668 0.40153 0.40200 0.40212 0.40407 Eigenvalues --- 0.40535 0.41735 0.49029 0.54780 0.76283 Eigenvalues --- 0.85284 1.75057 Eigenvectors required to have negative eigenvalues: D30 R3 R13 R9 R8 1 0.25676 0.25340 0.24580 0.23830 0.23480 D11 D22 R4 R12 D23 1 -0.22970 -0.20347 -0.19610 -0.19309 -0.18565 RFO step: Lambda0=5.178102186D-07 Lambda=-1.03718314D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00108726 RMS(Int)= 0.00000174 Iteration 2 RMS(Cart)= 0.00000354 RMS(Int)= 0.00000106 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03344 0.00001 0.00000 -0.00004 -0.00004 2.03339 R2 2.02980 0.00013 0.00000 0.00012 0.00012 2.02992 R3 2.62542 0.00022 0.00000 0.00037 0.00037 2.62579 R4 2.62545 -0.00007 0.00000 -0.00053 -0.00053 2.62492 R5 2.03312 0.00000 0.00000 0.00000 0.00000 2.03312 R6 2.03368 0.00000 0.00000 -0.00012 -0.00012 2.03356 R7 2.03110 -0.00019 0.00000 -0.00042 -0.00042 2.03068 R8 4.52407 -0.00036 0.00000 -0.00225 -0.00225 4.52182 R9 4.52483 -0.00034 0.00000 -0.00432 -0.00432 4.52050 R10 2.03368 0.00001 0.00000 -0.00008 -0.00008 2.03360 R11 2.03109 -0.00024 0.00000 -0.00045 -0.00045 2.03065 R12 2.62557 -0.00026 0.00000 -0.00053 -0.00053 2.62503 R13 2.62544 0.00027 0.00000 0.00040 0.00040 2.62584 R14 2.03311 0.00001 0.00000 0.00003 0.00003 2.03314 R15 2.03335 0.00006 0.00000 0.00011 0.00011 2.03346 R16 2.02987 0.00012 0.00000 0.00008 0.00008 2.02995 A1 1.98502 0.00010 0.00000 0.00000 0.00000 1.98502 A2 2.07612 0.00010 0.00000 0.00049 0.00049 2.07661 A3 2.07517 -0.00008 0.00000 0.00036 0.00036 2.07553 A4 2.10345 -0.00004 0.00000 -0.00016 -0.00016 2.10329 A5 2.06097 0.00011 0.00000 0.00018 0.00018 2.06115 A6 2.06271 -0.00008 0.00000 -0.00011 -0.00011 2.06260 A7 2.07560 0.00005 0.00000 0.00065 0.00064 2.07625 A8 2.07786 -0.00001 0.00000 -0.00097 -0.00097 2.07689 A9 1.58698 -0.00059 0.00000 -0.00012 -0.00012 1.58686 A10 1.98110 0.00017 0.00000 0.00189 0.00189 1.98299 A11 1.48987 0.00008 0.00000 -0.00048 -0.00048 1.48939 A12 2.14192 0.00019 0.00000 -0.00185 -0.00185 2.14007 A13 0.99360 -0.00018 0.00000 0.00179 0.00179 0.99539 A14 1.48669 0.00025 0.00000 0.00227 0.00227 1.48896 A15 2.14137 0.00021 0.00000 -0.00032 -0.00033 2.14104 A16 1.58624 -0.00057 0.00000 -0.00013 -0.00014 1.58610 A17 1.98173 0.00011 0.00000 0.00056 0.00056 1.98228 A18 2.07452 0.00016 0.00000 0.00056 0.00056 2.07508 A19 2.08042 -0.00015 0.00000 -0.00184 -0.00184 2.07858 A20 0.99393 -0.00018 0.00000 0.00087 0.00087 0.99480 A21 2.10484 -0.00031 0.00000 -0.00019 -0.00019 2.10465 A22 2.06172 0.00011 0.00000 -0.00045 -0.00045 2.06127 A23 2.06133 0.00016 0.00000 -0.00002 -0.00002 2.06131 A24 2.07462 0.00022 0.00000 0.00090 0.00090 2.07552 A25 2.07416 0.00017 0.00000 0.00196 0.00195 2.07612 A26 1.98571 -0.00009 0.00000 -0.00078 -0.00078 1.98493 D1 -3.10416 0.00016 0.00000 0.00156 0.00156 -3.10260 D2 -0.32225 0.00008 0.00000 0.00125 0.00125 -0.32100 D3 0.62773 -0.00009 0.00000 0.00001 0.00001 0.62775 D4 -2.87354 -0.00016 0.00000 -0.00029 -0.00029 -2.87384 D5 3.10204 -0.00040 0.00000 -0.00117 -0.00117 3.10087 D6 -0.63432 0.00004 0.00000 0.00229 0.00229 -0.63202 D7 1.61477 -0.00016 0.00000 -0.00053 -0.00053 1.61423 D8 0.32048 -0.00037 0.00000 -0.00092 -0.00092 0.31956 D9 2.86731 0.00008 0.00000 0.00254 0.00254 2.86985 D10 -1.16679 -0.00012 0.00000 -0.00028 -0.00028 -1.16708 D11 1.87845 -0.00060 0.00000 -0.00100 -0.00100 1.87745 D12 -1.82743 -0.00021 0.00000 0.00194 0.00194 -1.82549 D13 -0.08102 0.00012 0.00000 0.00167 0.00167 -0.07935 D14 -2.01777 0.00014 0.00000 -0.00155 -0.00155 -2.01932 D15 2.18943 0.00004 0.00000 -0.00222 -0.00222 2.18721 D16 0.18124 -0.00026 0.00000 -0.00379 -0.00379 0.17745 D17 2.18788 0.00008 0.00000 -0.00151 -0.00151 2.18637 D18 0.18119 -0.00025 0.00000 -0.00364 -0.00364 0.17755 D19 -2.02025 0.00029 0.00000 -0.00101 -0.00100 -2.02125 D20 -0.08097 0.00011 0.00000 0.00154 0.00154 -0.07943 D21 -1.82336 -0.00040 0.00000 -0.00166 -0.00166 -1.82503 D22 1.87929 -0.00068 0.00000 -0.00064 -0.00064 1.87865 D23 1.61187 -0.00021 0.00000 -0.00002 -0.00002 1.61185 D24 -1.17211 -0.00012 0.00000 0.00203 0.00203 -1.17008 D25 3.09513 -0.00025 0.00000 0.00248 0.00248 3.09761 D26 0.31115 -0.00016 0.00000 0.00453 0.00453 0.31568 D27 -0.63719 0.00001 0.00000 0.00134 0.00134 -0.63585 D28 2.86201 0.00011 0.00000 0.00340 0.00340 2.86541 D29 -3.10230 0.00018 0.00000 0.00182 0.00182 -3.10047 D30 0.63265 -0.00033 0.00000 -0.00167 -0.00167 0.63098 D31 -0.31824 0.00008 0.00000 -0.00032 -0.00031 -0.31856 D32 -2.86647 -0.00044 0.00000 -0.00381 -0.00381 -2.87028 Item Value Threshold Converged? Maximum Force 0.000681 0.000450 NO RMS Force 0.000234 0.000300 YES Maximum Displacement 0.003595 0.001800 NO RMS Displacement 0.001088 0.001200 YES Predicted change in Energy=-4.926207D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.131985 1.186830 -1.859585 2 1 0 2.091022 1.672662 -1.904835 3 1 0 1.079115 0.280211 -2.433282 4 6 0 -0.011337 1.965097 -1.726005 5 6 0 -1.261401 1.369181 -1.617963 6 1 0 0.101835 2.975647 -1.374569 7 1 0 -2.126141 1.994086 -1.477446 8 1 0 -1.462763 0.475497 -2.179684 9 6 0 -1.147203 0.479234 0.191556 10 1 0 -2.103724 -0.012282 0.230875 11 1 0 -1.104827 1.384030 0.769704 12 6 0 -0.000285 -0.293625 0.061594 13 6 0 1.248420 0.306516 -0.045086 14 1 0 -0.107885 -1.305398 -0.288095 15 1 0 2.114992 -0.316303 -0.183131 16 1 0 1.444501 1.202060 0.514792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076026 0.000000 3 H 1.074189 1.800592 0.000000 4 C 1.389507 2.130121 2.127950 0.000000 5 C 2.412454 3.378334 2.707143 1.389046 0.000000 6 H 2.120451 2.436353 3.056358 1.075883 2.120940 7 H 3.378325 4.250934 3.758279 2.129558 1.076116 8 H 2.709461 3.760071 2.561951 2.128702 1.074592 9 C 3.146836 4.037974 3.447590 2.678623 2.019755 10 H 4.034565 4.999619 4.160980 3.481019 2.456858 11 H 3.457655 4.177311 4.030774 2.786023 2.392842 12 C 2.676698 3.479467 2.778273 2.880531 2.678853 13 C 2.020128 2.456623 2.394334 2.676447 3.146808 14 H 3.196570 4.039540 2.919752 3.573940 3.201956 15 H 2.456870 2.630745 2.547950 3.479443 4.037280 16 H 2.394904 2.548343 3.110378 2.779004 3.449417 6 7 8 9 10 6 H 0.000000 7 H 2.436785 0.000000 8 H 3.057274 1.799811 0.000000 9 C 3.200769 2.457370 2.392148 0.000000 10 H 4.045944 2.635219 2.541565 1.076135 0.000000 11 H 2.930390 2.542624 3.106838 1.074573 1.799394 12 C 3.572272 3.481599 2.784550 1.389108 2.128912 13 C 3.194752 4.035742 3.454790 2.413471 3.378558 14 H 4.421736 4.046543 2.930083 2.120178 2.434102 15 H 4.038472 5.000036 4.172949 3.378637 4.249870 16 H 2.918569 4.164829 4.029923 2.709961 3.761002 11 12 13 14 15 11 H 0.000000 12 C 2.129779 0.000000 13 C 2.713428 1.389537 0.000000 14 H 3.057099 1.075893 2.120586 0.000000 15 H 3.763809 2.129507 1.076061 2.435264 0.000000 16 H 2.568495 2.128348 1.074202 3.056448 1.800578 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976956 -1.205623 0.259017 2 1 0 -1.301602 -2.125950 -0.194232 3 1 0 -0.823294 -1.276756 1.319776 4 6 0 -1.413310 -0.000386 -0.277387 5 6 0 -0.977247 1.206825 0.253594 6 1 0 -1.801597 -0.003383 -1.280756 7 1 0 -1.300942 2.124971 -0.204941 8 1 0 -0.826945 1.285188 1.314734 9 6 0 0.977852 1.206591 -0.253355 10 1 0 1.301767 2.123415 0.207706 11 1 0 0.828469 1.288443 -1.314341 12 6 0 1.413526 -0.001458 0.276200 13 6 0 0.975708 -1.206873 -0.258686 14 1 0 1.804085 -0.003908 1.278698 15 1 0 1.299970 -2.126440 0.196461 16 1 0 0.822655 -1.280040 -1.319408 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5887214 4.0325476 2.4700258 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7184831883 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\optimistation_chair_TS_attempt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000023 -0.000035 0.001678 Ang= 0.19 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619310379 A.U. after 10 cycles NFock= 10 Conv=0.16D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000151781 0.000205458 0.000011492 2 1 0.000000718 0.000050456 0.000080863 3 1 -0.000155567 -0.000141371 0.000111510 4 6 0.000426623 -0.000271263 0.000591711 5 6 -0.000774110 -0.000197369 -0.000390543 6 1 -0.000101507 0.000072586 -0.000177050 7 1 0.000080073 0.000056460 0.000183495 8 1 0.000437244 0.000045743 0.000157463 9 6 -0.000735550 0.000251653 0.000590233 10 1 0.000015123 -0.000073296 -0.000113485 11 1 0.000534260 -0.000038948 -0.000326001 12 6 0.000201076 0.000186753 -0.000665701 13 6 0.000090084 -0.000327558 0.000092684 14 1 0.000018272 -0.000032829 0.000060973 15 1 0.000012163 -0.000002095 -0.000045454 16 1 -0.000200684 0.000215622 -0.000162190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000774110 RMS 0.000287341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000702222 RMS 0.000210516 Search for a saddle point. Step number 25 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 20 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.16339 0.00167 0.01424 0.02302 0.02596 Eigenvalues --- 0.02827 0.03453 0.03610 0.03724 0.04026 Eigenvalues --- 0.05145 0.05614 0.06888 0.07855 0.08866 Eigenvalues --- 0.10092 0.11604 0.13085 0.13235 0.14534 Eigenvalues --- 0.15582 0.16421 0.17615 0.18952 0.20954 Eigenvalues --- 0.28058 0.33305 0.36566 0.37125 0.39219 Eigenvalues --- 0.39675 0.40154 0.40197 0.40216 0.40407 Eigenvalues --- 0.40520 0.41730 0.49037 0.54662 0.76433 Eigenvalues --- 0.85401 1.72337 Eigenvectors required to have negative eigenvalues: R3 D30 R13 R9 R8 1 -0.25441 -0.25283 -0.24846 -0.23675 -0.22986 D11 D22 R4 R12 D23 1 0.22953 0.20388 0.19879 0.19631 0.18211 RFO step: Lambda0=4.479068505D-11 Lambda=-4.60007038D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02298332 RMS(Int)= 0.00031211 Iteration 2 RMS(Cart)= 0.00048345 RMS(Int)= 0.00009272 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00009272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03339 0.00002 0.00000 0.00032 0.00032 2.03372 R2 2.02992 0.00007 0.00000 0.00085 0.00085 2.03077 R3 2.62579 -0.00009 0.00000 0.00455 0.00455 2.63034 R4 2.62492 0.00021 0.00000 0.00128 0.00128 2.62620 R5 2.03312 0.00000 0.00000 -0.00011 -0.00011 2.03301 R6 2.03356 -0.00001 0.00000 -0.00018 -0.00018 2.03338 R7 2.03068 -0.00012 0.00000 -0.00507 -0.00510 2.02558 R8 4.52182 -0.00030 0.00000 0.00211 0.00208 4.52389 R9 4.52050 -0.00028 0.00000 -0.01249 -0.01246 4.50804 R10 2.03360 0.00002 0.00000 0.00005 0.00005 2.03365 R11 2.03065 -0.00010 0.00000 0.00315 0.00318 2.03383 R12 2.62503 0.00014 0.00000 0.00102 0.00102 2.62605 R13 2.62584 -0.00013 0.00000 0.00039 0.00039 2.62623 R14 2.03314 0.00001 0.00000 0.00015 0.00015 2.03330 R15 2.03346 0.00002 0.00000 -0.00017 -0.00017 2.03329 R16 2.02995 0.00006 0.00000 -0.00040 -0.00040 2.02955 A1 1.98502 0.00015 0.00000 -0.00100 -0.00112 1.98390 A2 2.07661 0.00002 0.00000 -0.00556 -0.00566 2.07095 A3 2.07553 -0.00009 0.00000 -0.00613 -0.00623 2.06930 A4 2.10329 0.00006 0.00000 -0.00184 -0.00185 2.10144 A5 2.06115 0.00000 0.00000 -0.00249 -0.00251 2.05864 A6 2.06260 -0.00006 0.00000 0.00696 0.00696 2.06956 A7 2.07625 -0.00001 0.00000 0.01045 0.01044 2.08669 A8 2.07689 0.00017 0.00000 0.00294 0.00289 2.07978 A9 1.58686 -0.00070 0.00000 -0.02949 -0.02941 1.55745 A10 1.98299 0.00001 0.00000 -0.00332 -0.00342 1.97957 A11 1.48939 0.00016 0.00000 0.01337 0.01355 1.50294 A12 2.14007 0.00026 0.00000 0.00333 0.00304 2.14311 A13 0.99539 -0.00024 0.00000 0.00061 0.00028 0.99567 A14 1.48896 0.00017 0.00000 0.01124 0.01132 1.50027 A15 2.14104 0.00023 0.00000 0.00920 0.00884 2.14989 A16 1.58610 -0.00065 0.00000 -0.01889 -0.01890 1.56720 A17 1.98228 0.00003 0.00000 0.00503 0.00499 1.98727 A18 2.07508 0.00006 0.00000 0.01061 0.01066 2.08573 A19 2.07858 0.00007 0.00000 -0.01306 -0.01304 2.06555 A20 0.99480 -0.00023 0.00000 -0.00541 -0.00570 0.98911 A21 2.10465 -0.00016 0.00000 -0.00746 -0.00750 2.09715 A22 2.06127 0.00015 0.00000 0.00436 0.00431 2.06559 A23 2.06131 0.00000 0.00000 -0.00205 -0.00208 2.05923 A24 2.07552 0.00012 0.00000 -0.00315 -0.00318 2.07234 A25 2.07612 -0.00013 0.00000 -0.00469 -0.00472 2.07140 A26 1.98493 0.00013 0.00000 0.00061 0.00057 1.98550 D1 -3.10260 0.00005 0.00000 -0.00999 -0.00995 -3.11255 D2 -0.32100 0.00002 0.00000 -0.00045 -0.00044 -0.32144 D3 0.62775 -0.00013 0.00000 0.01351 0.01349 0.64124 D4 -2.87384 -0.00016 0.00000 0.02305 0.02301 -2.85083 D5 3.10087 -0.00035 0.00000 0.00432 0.00424 3.10512 D6 -0.63202 -0.00004 0.00000 0.02152 0.02158 -0.61044 D7 1.61423 -0.00014 0.00000 0.00568 0.00572 1.61995 D8 0.31956 -0.00034 0.00000 -0.00332 -0.00341 0.31615 D9 2.86985 -0.00003 0.00000 0.01388 0.01392 2.88378 D10 -1.16708 -0.00013 0.00000 -0.00196 -0.00194 -1.16901 D11 1.87745 -0.00057 0.00000 -0.01204 -0.01201 1.86544 D12 -1.82549 -0.00028 0.00000 0.00862 0.00867 -1.81682 D13 -0.07935 0.00008 0.00000 0.02561 0.02568 -0.05367 D14 -2.01932 0.00004 0.00000 -0.03957 -0.03964 -2.05895 D15 2.18721 0.00000 0.00000 -0.05219 -0.05207 2.13514 D16 0.17745 -0.00018 0.00000 -0.05782 -0.05775 0.11970 D17 2.18637 0.00003 0.00000 -0.04177 -0.04167 2.14470 D18 0.17755 -0.00018 0.00000 -0.05730 -0.05741 0.12013 D19 -2.02125 0.00014 0.00000 -0.02982 -0.02979 -2.05105 D20 -0.07943 0.00008 0.00000 0.02534 0.02551 -0.05392 D21 -1.82503 -0.00030 0.00000 0.00181 0.00183 -1.82319 D22 1.87865 -0.00061 0.00000 -0.00647 -0.00646 1.87220 D23 1.61185 -0.00014 0.00000 0.01389 0.01397 1.62582 D24 -1.17008 -0.00011 0.00000 0.03016 0.03027 -1.13981 D25 3.09761 -0.00030 0.00000 0.01596 0.01591 3.11352 D26 0.31568 -0.00027 0.00000 0.03223 0.03221 0.34789 D27 -0.63585 0.00002 0.00000 0.02233 0.02227 -0.61358 D28 2.86541 0.00004 0.00000 0.03861 0.03856 2.90397 D29 -3.10047 0.00001 0.00000 -0.00350 -0.00352 -3.10399 D30 0.63098 -0.00025 0.00000 0.00945 0.00942 0.64040 D31 -0.31856 0.00001 0.00000 -0.01849 -0.01846 -0.33702 D32 -2.87028 -0.00024 0.00000 -0.00554 -0.00553 -2.87581 Item Value Threshold Converged? Maximum Force 0.000702 0.000450 NO RMS Force 0.000211 0.000300 YES Maximum Displacement 0.073487 0.001800 NO RMS Displacement 0.023048 0.001200 NO Predicted change in Energy=-2.375058D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.136063 1.196660 -1.848866 2 1 0 2.087232 1.698056 -1.894447 3 1 0 1.092999 0.298815 -2.437817 4 6 0 -0.017812 1.964511 -1.720766 5 6 0 -1.262167 1.353349 -1.623816 6 1 0 0.086479 2.977413 -1.373569 7 1 0 -2.141918 1.958569 -1.491290 8 1 0 -1.444754 0.450457 -2.171907 9 6 0 -1.142372 0.493586 0.194010 10 1 0 -2.109975 0.025871 0.249743 11 1 0 -1.065939 1.404865 0.761512 12 6 0 -0.007182 -0.296381 0.058291 13 6 0 1.246053 0.294694 -0.048553 14 1 0 -0.124652 -1.300839 -0.309112 15 1 0 2.105786 -0.337074 -0.187980 16 1 0 1.448462 1.180892 0.523407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076196 0.000000 3 H 1.074636 1.800451 0.000000 4 C 1.391917 2.128937 2.126642 0.000000 5 C 2.413857 3.377948 2.705817 1.389725 0.000000 6 H 2.120994 2.431271 3.052965 1.075822 2.125807 7 H 3.384306 4.256303 3.757045 2.136474 1.076019 8 H 2.705881 3.756117 2.556148 2.128861 1.071893 9 C 3.139892 4.030228 3.458516 2.663573 2.014457 10 H 4.038771 5.001030 4.190050 3.466752 2.447693 11 H 3.421438 4.133106 4.014980 2.751995 2.393940 12 C 2.678326 3.489633 2.791991 2.876940 2.669472 13 C 2.016623 2.466644 2.394165 2.679914 3.145373 14 H 3.193391 4.049579 2.927960 3.559029 3.172869 15 H 2.459927 2.655961 2.547912 3.486602 4.032649 16 H 2.392806 2.553724 3.110187 2.792907 3.462343 6 7 8 9 10 6 H 0.000000 7 H 2.453092 0.000000 8 H 3.060641 1.795461 0.000000 9 C 3.183830 2.446529 2.385552 0.000000 10 H 4.021337 2.601448 2.546995 1.076159 0.000000 11 H 2.891288 2.557232 3.107948 1.076257 1.803758 12 C 3.574454 3.470316 2.756477 1.389648 2.135939 13 C 3.208934 4.040831 3.431230 2.408935 3.379966 14 H 4.413738 4.011315 2.877449 2.123405 2.452343 15 H 4.058207 5.001158 4.142765 3.374380 4.253935 16 H 2.946354 4.189823 4.021064 2.700613 3.751191 11 12 13 14 15 11 H 0.000000 12 C 2.123611 0.000000 13 C 2.689608 1.389743 0.000000 14 H 3.058282 1.075974 2.119540 0.000000 15 H 3.741086 2.127661 1.075970 2.432769 0.000000 16 H 2.535561 2.125457 1.073990 3.053975 1.800658 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.948437 -1.230121 0.245842 2 1 0 -1.263133 -2.149483 -0.216691 3 1 0 -0.809699 -1.307315 1.308686 4 6 0 -1.409909 -0.026537 -0.279383 5 6 0 -0.999235 1.183101 0.267845 6 1 0 -1.803476 -0.031191 -1.280621 7 1 0 -1.337640 2.105911 -0.170014 8 1 0 -0.833217 1.248675 1.324771 9 6 0 0.942089 1.223506 -0.268501 10 1 0 1.241659 2.162289 0.164005 11 1 0 0.780018 1.265922 -1.331640 12 6 0 1.411314 0.036291 0.280563 13 6 0 1.006711 -1.184459 -0.246173 14 1 0 1.783441 0.052179 1.290013 15 1 0 1.356239 -2.089753 0.218568 16 1 0 0.870615 -1.267912 -1.308231 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5910548 4.0451496 2.4779426 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8760287804 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\optimistation_chair_TS_attempt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 0.000394 0.000073 -0.011501 Ang= 1.32 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619180171 A.U. after 11 cycles NFock= 11 Conv=0.81D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001708373 0.000546154 -0.001031910 2 1 0.000235367 -0.000452465 0.000867872 3 1 0.000173286 -0.000342431 0.000675539 4 6 0.000610338 -0.000894248 -0.001115985 5 6 0.000575937 0.002089247 0.001665838 6 1 -0.000911273 -0.000041891 0.000155522 7 1 0.000705556 0.001072678 -0.000124246 8 1 0.000481437 -0.001321035 -0.001389542 9 6 0.000630717 0.000121370 0.001891608 10 1 0.000438594 -0.000375403 -0.000096126 11 1 -0.000833404 -0.001225868 -0.000609898 12 6 -0.001126283 0.000364030 -0.001475528 13 6 0.000670503 -0.000007873 0.000166973 14 1 -0.000426788 -0.000294130 0.001032420 15 1 0.000312567 0.000351467 -0.000541434 16 1 0.000171818 0.000410396 -0.000071103 ------------------------------------------------------------------- Cartesian Forces: Max 0.002089247 RMS 0.000856666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001922977 RMS 0.000724548 Search for a saddle point. Step number 26 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 20 21 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.15742 0.00481 0.01522 0.02080 0.02421 Eigenvalues --- 0.02683 0.02967 0.03690 0.03725 0.03895 Eigenvalues --- 0.05242 0.05567 0.07003 0.07994 0.08812 Eigenvalues --- 0.10143 0.11562 0.13140 0.13317 0.14595 Eigenvalues --- 0.15690 0.16634 0.17674 0.18921 0.20875 Eigenvalues --- 0.28076 0.33220 0.36622 0.37105 0.39217 Eigenvalues --- 0.39684 0.40154 0.40196 0.40219 0.40407 Eigenvalues --- 0.40521 0.41770 0.49096 0.54644 0.76414 Eigenvalues --- 0.85439 1.69607 Eigenvectors required to have negative eigenvalues: D30 R3 R13 D11 R9 1 -0.26643 -0.26043 -0.24774 0.23299 -0.22359 R8 D22 R12 R4 D23 1 -0.21680 0.20261 0.19331 0.19327 0.18206 RFO step: Lambda0=1.507845596D-05 Lambda=-2.89562323D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01826165 RMS(Int)= 0.00018788 Iteration 2 RMS(Cart)= 0.00031250 RMS(Int)= 0.00005254 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00005254 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03372 -0.00004 0.00000 -0.00021 -0.00021 2.03350 R2 2.03077 -0.00009 0.00000 -0.00076 -0.00076 2.03001 R3 2.63034 -0.00099 0.00000 -0.00408 -0.00408 2.62627 R4 2.62620 -0.00192 0.00000 -0.00133 -0.00133 2.62487 R5 2.03301 -0.00008 0.00000 0.00001 0.00001 2.03302 R6 2.03338 0.00001 0.00000 0.00001 0.00001 2.03339 R7 2.02558 0.00153 0.00000 0.00488 0.00486 2.03044 R8 4.52389 -0.00037 0.00000 -0.00819 -0.00821 4.51568 R9 4.50804 0.00064 0.00000 0.00700 0.00702 4.51506 R10 2.03365 -0.00024 0.00000 -0.00021 -0.00021 2.03344 R11 2.03383 -0.00078 0.00000 -0.00414 -0.00411 2.02972 R12 2.62605 -0.00071 0.00000 -0.00092 -0.00092 2.62513 R13 2.62623 0.00140 0.00000 0.00041 0.00041 2.62664 R14 2.03330 -0.00003 0.00000 -0.00014 -0.00014 2.03316 R15 2.03329 0.00011 0.00000 0.00025 0.00025 2.03354 R16 2.02955 0.00033 0.00000 0.00046 0.00046 2.03001 A1 1.98390 -0.00025 0.00000 0.00081 0.00070 1.98460 A2 2.07095 0.00068 0.00000 0.00586 0.00577 2.07672 A3 2.06930 0.00052 0.00000 0.00623 0.00614 2.07544 A4 2.10144 -0.00164 0.00000 0.00031 0.00030 2.10174 A5 2.05864 0.00152 0.00000 0.00384 0.00383 2.06248 A6 2.06956 -0.00017 0.00000 -0.00610 -0.00610 2.06346 A7 2.08669 -0.00005 0.00000 -0.00893 -0.00895 2.07774 A8 2.07978 -0.00080 0.00000 -0.00568 -0.00572 2.07406 A9 1.55745 -0.00001 0.00000 0.02371 0.02380 1.58125 A10 1.97957 0.00086 0.00000 0.00570 0.00563 1.98520 A11 1.50294 0.00043 0.00000 -0.00833 -0.00822 1.49472 A12 2.14311 -0.00037 0.00000 -0.00285 -0.00297 2.14014 A13 0.99567 -0.00009 0.00000 0.00088 0.00070 0.99637 A14 1.50027 0.00057 0.00000 -0.00494 -0.00490 1.49537 A15 2.14989 0.00024 0.00000 -0.00871 -0.00888 2.14101 A16 1.56720 -0.00112 0.00000 0.01306 0.01308 1.58029 A17 1.98727 0.00005 0.00000 -0.00305 -0.00307 1.98420 A18 2.08573 0.00010 0.00000 -0.00886 -0.00885 2.07688 A19 2.06555 0.00008 0.00000 0.00984 0.00987 2.07541 A20 0.98911 0.00022 0.00000 0.00709 0.00695 0.99606 A21 2.09715 -0.00065 0.00000 0.00562 0.00559 2.10274 A22 2.06559 -0.00006 0.00000 -0.00283 -0.00287 2.06272 A23 2.05923 0.00066 0.00000 0.00162 0.00159 2.06082 A24 2.07234 0.00070 0.00000 0.00331 0.00328 2.07562 A25 2.07140 0.00014 0.00000 0.00408 0.00405 2.07545 A26 1.98550 -0.00032 0.00000 -0.00083 -0.00086 1.98463 D1 -3.11255 0.00132 0.00000 0.01167 0.01170 -3.10085 D2 -0.32144 0.00042 0.00000 0.00430 0.00431 -0.31712 D3 0.64124 -0.00022 0.00000 -0.01087 -0.01088 0.63036 D4 -2.85083 -0.00112 0.00000 -0.01823 -0.01827 -2.86910 D5 3.10512 -0.00062 0.00000 -0.00115 -0.00121 3.10391 D6 -0.61044 -0.00032 0.00000 -0.01630 -0.01624 -0.62668 D7 1.61995 -0.00112 0.00000 -0.00563 -0.00561 1.61434 D8 0.31615 -0.00004 0.00000 0.00430 0.00423 0.32037 D9 2.88378 0.00026 0.00000 -0.01086 -0.01081 2.87297 D10 -1.16901 -0.00054 0.00000 -0.00019 -0.00018 -1.16920 D11 1.86544 -0.00103 0.00000 0.00919 0.00920 1.87464 D12 -1.81682 -0.00100 0.00000 -0.00941 -0.00941 -1.82622 D13 -0.05367 0.00000 0.00000 -0.01777 -0.01777 -0.07143 D14 -2.05895 0.00121 0.00000 0.02976 0.02972 -2.02923 D15 2.13514 0.00129 0.00000 0.04031 0.04035 2.17549 D16 0.11970 0.00003 0.00000 0.03973 0.03978 0.15948 D17 2.14470 0.00059 0.00000 0.03027 0.03029 2.17499 D18 0.12013 0.00008 0.00000 0.03950 0.03942 0.15956 D19 -2.05105 0.00076 0.00000 0.02050 0.02052 -2.03053 D20 -0.05392 -0.00007 0.00000 -0.01767 -0.01760 -0.07151 D21 -1.82319 -0.00100 0.00000 -0.00372 -0.00373 -1.82692 D22 1.87220 -0.00143 0.00000 0.00295 0.00294 1.87513 D23 1.62582 -0.00070 0.00000 -0.01179 -0.01175 1.61407 D24 -1.13981 -0.00071 0.00000 -0.02510 -0.02504 -1.16485 D25 3.11352 -0.00068 0.00000 -0.00961 -0.00964 3.10389 D26 0.34789 -0.00069 0.00000 -0.02291 -0.02293 0.32496 D27 -0.61358 -0.00025 0.00000 -0.01433 -0.01436 -0.62795 D28 2.90397 -0.00026 0.00000 -0.02763 -0.02766 2.87632 D29 -3.10399 0.00061 0.00000 0.00427 0.00426 -3.09973 D30 0.64040 -0.00021 0.00000 -0.00700 -0.00702 0.63338 D31 -0.33702 0.00047 0.00000 0.01658 0.01660 -0.32042 D32 -2.87581 -0.00035 0.00000 0.00531 0.00532 -2.87049 Item Value Threshold Converged? Maximum Force 0.001923 0.000450 NO RMS Force 0.000725 0.000300 NO Maximum Displacement 0.059175 0.001800 NO RMS Displacement 0.018216 0.001200 NO Predicted change in Energy=-1.391292D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.131672 1.188942 -1.857011 2 1 0 2.090388 1.675758 -1.899782 3 1 0 1.081049 0.283278 -2.432503 4 6 0 -0.012956 1.965994 -1.724914 5 6 0 -1.261462 1.366649 -1.618143 6 1 0 0.097397 2.977579 -1.375740 7 1 0 -2.129271 1.987999 -1.481541 8 1 0 -1.455220 0.469728 -2.177131 9 6 0 -1.146658 0.481690 0.192096 10 1 0 -2.105050 -0.005443 0.237605 11 1 0 -1.095840 1.388417 0.765605 12 6 0 -0.002242 -0.294645 0.060268 13 6 0 1.247515 0.304264 -0.046511 14 1 0 -0.111463 -1.304947 -0.293178 15 1 0 2.113221 -0.319334 -0.186791 16 1 0 1.445223 1.197514 0.516510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076083 0.000000 3 H 1.074235 1.800433 0.000000 4 C 1.389760 2.130462 2.128160 0.000000 5 C 2.411582 3.377834 2.706332 1.389022 0.000000 6 H 2.121455 2.437493 3.056727 1.075827 2.121403 7 H 3.378346 4.251816 3.757201 2.130377 1.076025 8 H 2.704026 3.755365 2.555903 2.126837 1.074465 9 C 3.144810 4.034875 3.448271 2.676447 2.018242 10 H 4.036129 4.999656 4.167021 3.480647 2.457250 11 H 3.446697 4.164001 4.023442 2.776495 2.389595 12 C 2.676331 3.478991 2.778745 2.880534 2.676302 13 C 2.018412 2.454800 2.391885 2.677158 3.145418 14 H 3.195378 4.039050 2.919119 3.571922 3.196162 15 H 2.455192 2.629686 2.543963 3.479824 4.034822 16 H 2.394157 2.546256 3.108879 2.782234 3.451303 6 7 8 9 10 6 H 0.000000 7 H 2.438957 0.000000 8 H 3.056494 1.800927 0.000000 9 C 3.199257 2.456737 2.389266 0.000000 10 H 4.043770 2.632463 2.545392 1.076051 0.000000 11 H 2.921406 2.545023 3.103682 1.074081 1.800038 12 C 3.574842 3.480214 2.775133 1.389159 2.129997 13 C 3.199412 4.036949 3.445533 2.412567 3.378807 14 H 4.422170 4.040699 2.916237 2.121130 2.438202 15 H 4.043116 4.999890 4.161472 3.378166 4.251171 16 H 2.926752 4.170621 4.024667 2.708412 3.758900 11 12 13 14 15 11 H 0.000000 12 C 2.127477 0.000000 13 C 2.706702 1.389959 0.000000 14 H 3.056833 1.075901 2.120666 0.000000 15 H 3.757865 2.129984 1.076104 2.435564 0.000000 16 H 2.560370 2.128344 1.074233 3.056334 1.800467 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.971911 -1.208906 0.256646 2 1 0 -1.292383 -2.129763 -0.198627 3 1 0 -0.818997 -1.281821 1.317439 4 6 0 -1.413459 -0.004202 -0.277355 5 6 0 -0.979996 1.202663 0.256471 6 1 0 -1.805068 -0.005968 -1.279375 7 1 0 -1.308150 2.122023 -0.196213 8 1 0 -0.824657 1.274076 1.317246 9 6 0 0.971966 1.209337 -0.256459 10 1 0 1.294730 2.130129 0.197249 11 1 0 0.816863 1.281933 -1.316799 12 6 0 1.413243 0.004922 0.276854 13 6 0 0.980098 -1.203216 -0.256788 14 1 0 1.800815 0.005223 1.280522 15 1 0 1.306867 -2.121023 0.200215 16 1 0 0.830327 -1.278401 -1.317869 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5914110 4.0357961 2.4723572 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7813930945 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\optimistation_chair_TS_attempt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 -0.000398 -0.000326 0.009682 Ang= -1.11 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619315373 A.U. after 11 cycles NFock= 11 Conv=0.83D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000329311 0.000197616 0.000107716 2 1 -0.000052643 0.000087835 -0.000015700 3 1 -0.000189570 -0.000083439 0.000080234 4 6 0.000341736 -0.000296650 0.000414470 5 6 -0.000445146 -0.000283297 -0.000630659 6 1 -0.000044769 0.000037222 -0.000073203 7 1 0.000054246 0.000038568 0.000166728 8 1 0.000039975 0.000148463 -0.000012299 9 6 -0.000248771 -0.000051254 0.000678088 10 1 -0.000009700 -0.000036092 -0.000283931 11 1 0.000206473 0.000089415 0.000156761 12 6 0.000353060 0.000383452 -0.000748132 13 6 -0.000008710 -0.000346016 0.000074472 14 1 -0.000104126 -0.000081387 0.000276982 15 1 -0.000022963 -0.000011082 -0.000030524 16 1 -0.000198404 0.000206646 -0.000161003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000748132 RMS 0.000257337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000543358 RMS 0.000168860 Search for a saddle point. Step number 27 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 20 21 22 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.15980 0.00545 0.01519 0.02140 0.02497 Eigenvalues --- 0.02733 0.03281 0.03685 0.03740 0.03982 Eigenvalues --- 0.05399 0.05562 0.06969 0.08334 0.08812 Eigenvalues --- 0.10280 0.11630 0.13154 0.13369 0.14499 Eigenvalues --- 0.15707 0.16673 0.17936 0.19138 0.20994 Eigenvalues --- 0.28206 0.33374 0.36624 0.37073 0.39218 Eigenvalues --- 0.39687 0.40156 0.40201 0.40221 0.40407 Eigenvalues --- 0.40525 0.41778 0.49122 0.54611 0.76707 Eigenvalues --- 0.85503 1.68182 Eigenvectors required to have negative eigenvalues: D30 R3 R13 D11 R9 1 0.26053 0.25717 0.24994 -0.23483 0.22104 R8 D22 R4 R12 A15 1 0.21419 -0.20650 -0.19904 -0.19669 -0.17894 RFO step: Lambda0=3.011913219D-10 Lambda=-1.02035052D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00346814 RMS(Int)= 0.00001019 Iteration 2 RMS(Cart)= 0.00001436 RMS(Int)= 0.00000420 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000420 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03350 -0.00001 0.00000 -0.00012 -0.00012 2.03338 R2 2.03001 0.00004 0.00000 0.00002 0.00002 2.03003 R3 2.62627 -0.00006 0.00000 -0.00033 -0.00033 2.62594 R4 2.62487 0.00028 0.00000 0.00074 0.00074 2.62561 R5 2.03302 0.00001 0.00000 0.00005 0.00005 2.03306 R6 2.03339 0.00000 0.00000 0.00017 0.00017 2.03356 R7 2.03044 -0.00013 0.00000 -0.00077 -0.00077 2.02967 R8 4.51568 0.00000 0.00000 0.00323 0.00323 4.51891 R9 4.51506 -0.00004 0.00000 0.00412 0.00412 4.51918 R10 2.03344 0.00001 0.00000 0.00009 0.00009 2.03353 R11 2.02972 0.00007 0.00000 0.00116 0.00116 2.03088 R12 2.62513 -0.00001 0.00000 0.00023 0.00023 2.62536 R13 2.62664 -0.00026 0.00000 -0.00097 -0.00097 2.62567 R14 2.03316 0.00000 0.00000 -0.00001 -0.00001 2.03315 R15 2.03354 -0.00001 0.00000 -0.00008 -0.00008 2.03347 R16 2.03001 0.00005 0.00000 -0.00001 -0.00001 2.03000 A1 1.98460 0.00019 0.00000 0.00132 0.00132 1.98592 A2 2.07672 -0.00005 0.00000 -0.00092 -0.00092 2.07580 A3 2.07544 -0.00016 0.00000 -0.00151 -0.00151 2.07393 A4 2.10174 0.00030 0.00000 0.00233 0.00233 2.10407 A5 2.06248 -0.00015 0.00000 -0.00068 -0.00068 2.06179 A6 2.06346 -0.00014 0.00000 -0.00052 -0.00052 2.06293 A7 2.07774 -0.00005 0.00000 -0.00167 -0.00167 2.07607 A8 2.07406 0.00023 0.00000 0.00338 0.00338 2.07744 A9 1.58125 -0.00054 0.00000 0.00181 0.00180 1.58305 A10 1.98520 -0.00005 0.00000 -0.00194 -0.00194 1.98326 A11 1.49472 0.00007 0.00000 -0.00341 -0.00341 1.49131 A12 2.14014 0.00023 0.00000 0.00089 0.00087 2.14101 A13 0.99637 -0.00018 0.00000 -0.00096 -0.00097 0.99540 A14 1.49537 0.00007 0.00000 -0.00636 -0.00635 1.48902 A15 2.14101 0.00014 0.00000 -0.00088 -0.00089 2.14012 A16 1.58029 -0.00042 0.00000 0.00403 0.00403 1.58432 A17 1.98420 0.00001 0.00000 0.00043 0.00043 1.98462 A18 2.07688 0.00006 0.00000 -0.00059 -0.00059 2.07629 A19 2.07541 0.00007 0.00000 0.00148 0.00148 2.07689 A20 0.99606 -0.00019 0.00000 -0.00046 -0.00047 0.99559 A21 2.10274 -0.00008 0.00000 0.00110 0.00110 2.10384 A22 2.06272 0.00001 0.00000 -0.00063 -0.00063 2.06209 A23 2.06082 0.00009 0.00000 0.00057 0.00057 2.06139 A24 2.07562 0.00008 0.00000 0.00056 0.00056 2.07619 A25 2.07545 -0.00012 0.00000 -0.00017 -0.00017 2.07528 A26 1.98463 0.00014 0.00000 0.00065 0.00065 1.98529 D1 -3.10085 -0.00007 0.00000 -0.00353 -0.00353 -3.10438 D2 -0.31712 -0.00006 0.00000 -0.00016 -0.00016 -0.31728 D3 0.63036 -0.00010 0.00000 -0.00195 -0.00195 0.62841 D4 -2.86910 -0.00009 0.00000 0.00142 0.00142 -2.86767 D5 3.10391 -0.00025 0.00000 -0.00284 -0.00284 3.10107 D6 -0.62668 -0.00003 0.00000 -0.00390 -0.00390 -0.63059 D7 1.61434 -0.00003 0.00000 -0.00001 0.00000 1.61434 D8 0.32037 -0.00027 0.00000 -0.00618 -0.00618 0.31419 D9 2.87297 -0.00004 0.00000 -0.00724 -0.00724 2.86572 D10 -1.16920 -0.00004 0.00000 -0.00335 -0.00335 -1.17254 D11 1.87464 -0.00038 0.00000 0.00119 0.00119 1.87584 D12 -1.82622 -0.00017 0.00000 0.00014 0.00015 -1.82607 D13 -0.07143 0.00001 0.00000 -0.00526 -0.00526 -0.07669 D14 -2.02923 0.00000 0.00000 0.00566 0.00566 -2.02357 D15 2.17549 0.00001 0.00000 0.00738 0.00739 2.18287 D16 0.15948 -0.00002 0.00000 0.01182 0.01183 0.17130 D17 2.17499 0.00006 0.00000 0.00770 0.00771 2.18270 D18 0.15956 -0.00003 0.00000 0.01167 0.01166 0.17122 D19 -2.03053 0.00015 0.00000 0.00698 0.00698 -2.02355 D20 -0.07151 0.00002 0.00000 -0.00509 -0.00508 -0.07659 D21 -1.82692 -0.00016 0.00000 0.00346 0.00346 -1.82346 D22 1.87513 -0.00042 0.00000 0.00140 0.00140 1.87653 D23 1.61407 -0.00015 0.00000 -0.00022 -0.00022 1.61386 D24 -1.16485 -0.00021 0.00000 -0.00350 -0.00350 -1.16835 D25 3.10389 -0.00031 0.00000 -0.00523 -0.00523 3.09866 D26 0.32496 -0.00037 0.00000 -0.00851 -0.00851 0.31645 D27 -0.62795 -0.00005 0.00000 -0.00268 -0.00268 -0.63063 D28 2.87632 -0.00011 0.00000 -0.00597 -0.00597 2.87035 D29 -3.09973 -0.00003 0.00000 -0.00218 -0.00218 -3.10190 D30 0.63338 -0.00026 0.00000 -0.00429 -0.00429 0.62909 D31 -0.32042 0.00002 0.00000 0.00086 0.00086 -0.31955 D32 -2.87049 -0.00021 0.00000 -0.00125 -0.00125 -2.87174 Item Value Threshold Converged? Maximum Force 0.000543 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.013167 0.001800 NO RMS Displacement 0.003468 0.001200 NO Predicted change in Energy=-5.110186D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.132842 1.187672 -1.857170 2 1 0 2.090760 1.675650 -1.902868 3 1 0 1.080252 0.281730 -2.432071 4 6 0 -0.011709 1.964435 -1.724519 5 6 0 -1.261887 1.367650 -1.617859 6 1 0 0.099627 2.976724 -1.377629 7 1 0 -2.127019 1.992216 -1.478257 8 1 0 -1.462188 0.473671 -2.178464 9 6 0 -1.146695 0.479923 0.192072 10 1 0 -2.104430 -0.009084 0.232147 11 1 0 -1.099741 1.386133 0.767870 12 6 0 -0.000854 -0.294581 0.060566 13 6 0 1.248156 0.304796 -0.045649 14 1 0 -0.109279 -1.305895 -0.290210 15 1 0 2.114810 -0.317931 -0.183611 16 1 0 1.443657 1.200334 0.514492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076020 0.000000 3 H 1.074248 1.801165 0.000000 4 C 1.389588 2.129690 2.127089 0.000000 5 C 2.413377 3.378807 2.706987 1.389415 0.000000 6 H 2.120896 2.435832 3.055563 1.075851 2.121449 7 H 3.378988 4.250902 3.757940 2.129778 1.076115 8 H 2.710574 3.760871 2.562256 2.128928 1.074057 9 C 3.145885 4.037283 3.447419 2.676806 2.019202 10 H 4.034526 4.999624 4.162311 3.478908 2.455157 11 H 3.451760 4.170846 4.026376 2.780332 2.391304 12 C 2.675828 3.480192 2.777439 2.879201 2.677747 13 C 2.018508 2.457333 2.392433 2.675867 3.146716 14 H 3.196264 4.041095 2.919436 3.572369 3.199843 15 H 2.455994 2.632640 2.546661 3.479322 4.037368 16 H 2.391976 2.547214 3.107754 2.777609 3.448897 6 7 8 9 10 6 H 0.000000 7 H 2.436664 0.000000 8 H 3.057103 1.799520 0.000000 9 C 3.201764 2.457247 2.391446 0.000000 10 H 4.045280 2.632716 2.540979 1.076099 0.000000 11 H 2.927734 2.543172 3.105615 1.074694 1.800841 12 C 3.574903 3.481091 2.781899 1.389281 2.129784 13 C 3.198826 4.036280 3.453025 2.412984 3.378686 14 H 4.423453 4.044782 2.926212 2.120842 2.436226 15 H 4.042449 5.000600 4.171450 3.378628 4.250909 16 H 2.922687 4.165076 4.027902 2.707928 3.759166 11 12 13 14 15 11 H 0.000000 12 C 2.128998 0.000000 13 C 2.709931 1.389446 0.000000 14 H 3.057378 1.075898 2.120558 0.000000 15 H 3.760650 2.129836 1.076063 2.435982 0.000000 16 H 2.562732 2.127776 1.074229 3.056197 1.800812 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.969920 -1.210999 0.257635 2 1 0 -1.292084 -2.131820 -0.196368 3 1 0 -0.816477 -1.281477 1.318529 4 6 0 -1.412423 -0.007056 -0.276841 5 6 0 -0.982475 1.202344 0.255110 6 1 0 -1.806058 -0.010737 -1.278087 7 1 0 -1.311557 2.119033 -0.202504 8 1 0 -0.830720 1.280738 1.315498 9 6 0 0.971126 1.210942 -0.255328 10 1 0 1.289707 2.130933 0.203054 11 1 0 0.818008 1.287123 -1.316326 12 6 0 1.413066 0.005995 0.276548 13 6 0 0.981728 -1.202017 -0.257506 14 1 0 1.803215 0.006459 1.279215 15 1 0 1.310903 -2.119920 0.197479 16 1 0 0.828452 -1.275587 -1.318195 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5886974 4.0359147 2.4712197 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7529057747 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\optimistation_chair_TS_attempt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000086 0.000039 -0.000690 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619316987 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000178224 0.000044015 -0.000209131 2 1 0.000052072 -0.000057944 0.000120211 3 1 0.000026405 -0.000124775 0.000121509 4 6 -0.000054682 -0.000098459 0.000063671 5 6 -0.000135237 0.000371717 -0.000223368 6 1 -0.000097495 -0.000010167 0.000081042 7 1 0.000084184 0.000072591 0.000152104 8 1 0.000387027 -0.000266878 -0.000037450 9 6 -0.000315485 0.000193674 0.000450511 10 1 0.000053396 -0.000046546 0.000031741 11 1 0.000258750 -0.000268650 -0.000203477 12 6 -0.000153013 0.000091707 -0.000471083 13 6 0.000235313 0.000044315 0.000071978 14 1 -0.000045182 -0.000033143 0.000123034 15 1 -0.000018628 0.000003072 -0.000054920 16 1 -0.000099201 0.000085471 -0.000016371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000471083 RMS 0.000177250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000379618 RMS 0.000142665 Search for a saddle point. Step number 28 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 20 21 22 23 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15605 0.00705 0.01725 0.02165 0.02678 Eigenvalues --- 0.02790 0.03576 0.03733 0.03867 0.04051 Eigenvalues --- 0.05312 0.05555 0.07006 0.08375 0.08833 Eigenvalues --- 0.10165 0.11613 0.13200 0.13418 0.14419 Eigenvalues --- 0.15624 0.16528 0.18046 0.19134 0.21104 Eigenvalues --- 0.28352 0.33464 0.36592 0.37002 0.39214 Eigenvalues --- 0.39689 0.40157 0.40204 0.40225 0.40408 Eigenvalues --- 0.40522 0.41785 0.49143 0.54607 0.76952 Eigenvalues --- 0.85674 1.64143 Eigenvectors required to have negative eigenvalues: R3 D30 R13 D11 R9 1 0.25605 0.25480 0.24777 -0.23035 0.22732 R8 D22 R12 R4 A15 1 0.20454 -0.20420 -0.19318 -0.19256 -0.18546 RFO step: Lambda0=6.095035284D-07 Lambda=-5.83549570D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00121163 RMS(Int)= 0.00000187 Iteration 2 RMS(Cart)= 0.00000252 RMS(Int)= 0.00000105 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03338 0.00001 0.00000 0.00002 0.00002 2.03340 R2 2.03003 0.00004 0.00000 -0.00008 -0.00008 2.02995 R3 2.62594 -0.00001 0.00000 -0.00029 -0.00029 2.62565 R4 2.62561 -0.00035 0.00000 -0.00056 -0.00056 2.62505 R5 2.03306 0.00001 0.00000 -0.00002 -0.00002 2.03304 R6 2.03356 -0.00001 0.00000 -0.00012 -0.00012 2.03344 R7 2.02967 0.00011 0.00000 0.00044 0.00044 2.03011 R8 4.51891 -0.00009 0.00000 -0.00086 -0.00086 4.51806 R9 4.51918 0.00001 0.00000 -0.00121 -0.00121 4.51797 R10 2.03353 -0.00003 0.00000 -0.00011 -0.00011 2.03343 R11 2.03088 -0.00028 0.00000 -0.00104 -0.00104 2.02984 R12 2.62536 -0.00014 0.00000 -0.00023 -0.00023 2.62513 R13 2.62567 0.00016 0.00000 0.00016 0.00016 2.62583 R14 2.03315 0.00000 0.00000 -0.00003 -0.00003 2.03312 R15 2.03347 -0.00001 0.00000 -0.00005 -0.00005 2.03342 R16 2.03000 0.00004 0.00000 -0.00004 -0.00004 2.02996 A1 1.98592 -0.00004 0.00000 -0.00022 -0.00022 1.98570 A2 2.07580 0.00010 0.00000 0.00078 0.00078 2.07658 A3 2.07393 0.00011 0.00000 0.00158 0.00158 2.07551 A4 2.10407 -0.00032 0.00000 -0.00062 -0.00062 2.10345 A5 2.06179 0.00023 0.00000 0.00067 0.00067 2.06246 A6 2.06293 0.00004 0.00000 0.00020 0.00020 2.06314 A7 2.07607 0.00007 0.00000 0.00063 0.00063 2.07670 A8 2.07744 -0.00013 0.00000 -0.00147 -0.00147 2.07597 A9 1.58305 -0.00021 0.00000 -0.00065 -0.00065 1.58240 A10 1.98326 0.00016 0.00000 0.00187 0.00187 1.98513 A11 1.49131 0.00003 0.00000 0.00022 0.00023 1.49154 A12 2.14101 0.00003 0.00000 -0.00099 -0.00100 2.14001 A13 0.99540 -0.00011 0.00000 0.00088 0.00087 0.99628 A14 1.48902 0.00012 0.00000 0.00225 0.00225 1.49127 A15 2.14012 0.00018 0.00000 0.00012 0.00011 2.14023 A16 1.58432 -0.00035 0.00000 -0.00197 -0.00197 1.58235 A17 1.98462 0.00004 0.00000 0.00015 0.00015 1.98477 A18 2.07629 0.00009 0.00000 0.00062 0.00062 2.07692 A19 2.07689 -0.00008 0.00000 -0.00072 -0.00072 2.07618 A20 0.99559 -0.00009 0.00000 0.00064 0.00064 0.99622 A21 2.10384 -0.00022 0.00000 -0.00047 -0.00047 2.10338 A22 2.06209 0.00008 0.00000 0.00068 0.00068 2.06276 A23 2.06139 0.00015 0.00000 -0.00001 -0.00001 2.06138 A24 2.07619 0.00005 0.00000 0.00008 0.00008 2.07626 A25 2.07528 -0.00010 0.00000 0.00018 0.00018 2.07546 A26 1.98529 0.00008 0.00000 0.00043 0.00043 1.98572 D1 -3.10438 0.00019 0.00000 0.00204 0.00204 -3.10234 D2 -0.31728 0.00006 0.00000 0.00290 0.00290 -0.31438 D3 0.62841 -0.00008 0.00000 -0.00178 -0.00178 0.62663 D4 -2.86767 -0.00022 0.00000 -0.00092 -0.00092 -2.86859 D5 3.10107 -0.00021 0.00000 0.00024 0.00024 3.10130 D6 -0.63059 0.00005 0.00000 0.00273 0.00273 -0.62785 D7 1.61434 -0.00012 0.00000 0.00036 0.00036 1.61470 D8 0.31419 -0.00011 0.00000 -0.00072 -0.00072 0.31348 D9 2.86572 0.00015 0.00000 0.00178 0.00178 2.86750 D10 -1.17254 -0.00002 0.00000 -0.00059 -0.00059 -1.17313 D11 1.87584 -0.00033 0.00000 -0.00088 -0.00088 1.87496 D12 -1.82607 -0.00011 0.00000 0.00116 0.00116 -1.82491 D13 -0.07669 0.00007 0.00000 0.00227 0.00226 -0.07443 D14 -2.02357 0.00018 0.00000 -0.00216 -0.00216 -2.02572 D15 2.18287 0.00009 0.00000 -0.00284 -0.00284 2.18004 D16 0.17130 -0.00014 0.00000 -0.00503 -0.00503 0.16627 D17 2.18270 0.00005 0.00000 -0.00321 -0.00321 2.17949 D18 0.17122 -0.00012 0.00000 -0.00492 -0.00492 0.16630 D19 -2.02355 0.00017 0.00000 -0.00249 -0.00249 -2.02604 D20 -0.07659 0.00005 0.00000 0.00214 0.00214 -0.07445 D21 -1.82346 -0.00024 0.00000 -0.00098 -0.00098 -1.82444 D22 1.87653 -0.00038 0.00000 -0.00129 -0.00129 1.87524 D23 1.61386 -0.00003 0.00000 0.00145 0.00145 1.61530 D24 -1.16835 -0.00007 0.00000 0.00081 0.00081 -1.16755 D25 3.09866 -0.00009 0.00000 0.00290 0.00290 3.10157 D26 0.31645 -0.00013 0.00000 0.00227 0.00227 0.31872 D27 -0.63063 0.00004 0.00000 0.00305 0.00305 -0.62758 D28 2.87035 0.00000 0.00000 0.00241 0.00241 2.87275 D29 -3.10190 0.00002 0.00000 -0.00035 -0.00035 -3.10225 D30 0.62909 -0.00008 0.00000 -0.00176 -0.00176 0.62734 D31 -0.31955 0.00004 0.00000 0.00043 0.00043 -0.31913 D32 -2.87174 -0.00005 0.00000 -0.00098 -0.00098 -2.87272 Item Value Threshold Converged? Maximum Force 0.000380 0.000450 YES RMS Force 0.000143 0.000300 YES Maximum Displacement 0.005023 0.001800 NO RMS Displacement 0.001212 0.001200 NO Predicted change in Energy=-2.612331D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.132149 1.188252 -1.858168 2 1 0 2.090671 1.675236 -1.902042 3 1 0 1.080438 0.281560 -2.431882 4 6 0 -0.012095 1.965051 -1.724692 5 6 0 -1.261712 1.367775 -1.618072 6 1 0 0.098898 2.977449 -1.378046 7 1 0 -2.127444 1.991295 -1.478008 8 1 0 -1.459530 0.472517 -2.177962 9 6 0 -1.146665 0.480110 0.192273 10 1 0 -2.104769 -0.007902 0.234075 11 1 0 -1.097840 1.386196 0.767086 12 6 0 -0.001383 -0.294834 0.059770 13 6 0 1.247834 0.304545 -0.045101 14 1 0 -0.109705 -1.305764 -0.292092 15 1 0 2.114482 -0.318032 -0.183576 16 1 0 1.442975 1.199989 0.515275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076031 0.000000 3 H 1.074203 1.801009 0.000000 4 C 1.389435 2.130040 2.127884 0.000000 5 C 2.412561 3.378409 2.706995 1.389118 0.000000 6 H 2.121168 2.436696 3.056437 1.075841 2.121303 7 H 3.378513 4.251140 3.758135 2.129846 1.076051 8 H 2.707646 3.758536 2.559761 2.127952 1.074289 9 C 3.146230 4.036684 3.447549 2.677135 2.019537 10 H 4.035580 4.999767 4.163732 3.479741 2.456355 11 H 3.450217 4.168260 4.024738 2.779006 2.390852 12 C 2.676364 3.479450 2.776850 2.879497 2.677285 13 C 2.020280 2.457112 2.392754 2.676888 3.146826 14 H 3.196077 4.039796 2.918002 3.572129 3.198931 15 H 2.457259 2.631882 2.546298 3.479919 4.037129 16 H 2.393738 2.547311 3.108164 2.778490 3.448863 6 7 8 9 10 6 H 0.000000 7 H 2.437026 0.000000 8 H 3.056673 1.800759 0.000000 9 C 3.202191 2.456714 2.390806 0.000000 10 H 4.045665 2.632210 2.542648 1.076043 0.000000 11 H 2.926749 2.542966 3.104664 1.074145 1.800421 12 C 3.575641 3.480127 2.778932 1.389160 2.130011 13 C 3.200189 4.036192 3.450671 2.412632 3.378684 14 H 4.423655 4.043299 2.922467 2.121142 2.437536 15 H 4.043455 5.000248 4.168465 3.378368 4.251199 16 H 2.924136 4.165002 4.025827 2.707174 3.758267 11 12 13 14 15 11 H 0.000000 12 C 2.127999 0.000000 13 C 2.707730 1.389531 0.000000 14 H 3.056947 1.075881 2.120616 0.000000 15 H 3.758613 2.129939 1.076038 2.436062 0.000000 16 H 2.560044 2.127946 1.074208 3.056380 1.801028 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.972350 -1.209405 0.257720 2 1 0 -1.293608 -2.130241 -0.196920 3 1 0 -0.817539 -1.281050 1.318292 4 6 0 -1.412791 -0.005051 -0.277137 5 6 0 -0.981037 1.203138 0.255324 6 1 0 -1.806734 -0.007765 -1.278254 7 1 0 -1.308002 2.120872 -0.201562 8 1 0 -0.827696 1.278690 1.315926 9 6 0 0.972822 1.209622 -0.255480 10 1 0 1.293193 2.129760 0.201221 11 1 0 0.819151 1.284199 -1.315956 12 6 0 1.412823 0.004470 0.277225 13 6 0 0.981011 -1.202995 -0.257905 14 1 0 1.801939 0.004106 1.280275 15 1 0 1.308593 -2.121410 0.197135 16 1 0 0.827835 -1.275829 -1.318638 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5899650 4.0340743 2.4712484 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7522740913 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\optimistation_chair_TS_attempt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000064 0.000025 0.000622 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619319849 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000095195 0.000144766 0.000060671 2 1 -0.000007591 0.000018977 0.000007536 3 1 -0.000102633 -0.000068994 0.000058414 4 6 0.000231245 -0.000076541 -0.000013161 5 6 -0.000339103 -0.000098035 -0.000144053 6 1 -0.000029327 -0.000029113 0.000088832 7 1 0.000033621 0.000031075 0.000025458 8 1 0.000176508 -0.000007158 -0.000011265 9 6 -0.000334481 0.000046743 0.000205871 10 1 0.000026098 -0.000063723 -0.000077336 11 1 0.000227016 0.000042717 0.000083580 12 6 0.000251142 0.000183463 -0.000363955 13 6 -0.000045774 -0.000191715 0.000032417 14 1 -0.000078260 -0.000045161 0.000163479 15 1 -0.000000238 0.000018434 -0.000066252 16 1 -0.000103416 0.000094265 -0.000050236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000363955 RMS 0.000133834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000301911 RMS 0.000098829 Search for a saddle point. Step number 29 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 20 21 22 23 24 25 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16099 0.00405 0.01911 0.02158 0.02603 Eigenvalues --- 0.02729 0.03574 0.03712 0.03902 0.03965 Eigenvalues --- 0.05302 0.05729 0.07034 0.08591 0.08847 Eigenvalues --- 0.09933 0.11714 0.13282 0.13577 0.14336 Eigenvalues --- 0.15476 0.16493 0.17901 0.19252 0.21327 Eigenvalues --- 0.28462 0.33583 0.36568 0.37052 0.39212 Eigenvalues --- 0.39691 0.40159 0.40204 0.40243 0.40410 Eigenvalues --- 0.40520 0.41777 0.49169 0.54588 0.77163 Eigenvalues --- 0.85861 1.61632 Eigenvectors required to have negative eigenvalues: R3 R13 D30 R9 D11 1 -0.25725 -0.25110 -0.24384 -0.23343 0.22826 R8 D22 R4 R12 A15 1 -0.20784 0.20617 0.19705 0.19510 0.18267 RFO step: Lambda0=2.646901309D-10 Lambda=-2.30615616D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00246595 RMS(Int)= 0.00000404 Iteration 2 RMS(Cart)= 0.00000509 RMS(Int)= 0.00000147 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03340 0.00000 0.00000 -0.00003 -0.00003 2.03337 R2 2.02995 0.00003 0.00000 0.00009 0.00009 2.03004 R3 2.62565 -0.00008 0.00000 0.00018 0.00018 2.62583 R4 2.62505 0.00015 0.00000 0.00029 0.00029 2.62534 R5 2.03304 0.00000 0.00000 -0.00003 -0.00003 2.03302 R6 2.03344 -0.00001 0.00000 -0.00006 -0.00006 2.03338 R7 2.03011 -0.00001 0.00000 -0.00042 -0.00042 2.02969 R8 4.51806 -0.00003 0.00000 -0.00028 -0.00028 4.51778 R9 4.51797 -0.00005 0.00000 0.00007 0.00007 4.51804 R10 2.03343 0.00000 0.00000 -0.00007 -0.00007 2.03336 R11 2.02984 0.00005 0.00000 0.00060 0.00060 2.03044 R12 2.62513 0.00001 0.00000 0.00000 0.00000 2.62513 R13 2.62583 -0.00016 0.00000 -0.00020 -0.00020 2.62563 R14 2.03312 0.00000 0.00000 0.00000 0.00000 2.03313 R15 2.03342 0.00000 0.00000 -0.00001 -0.00001 2.03341 R16 2.02996 0.00003 0.00000 -0.00005 -0.00005 2.02991 A1 1.98570 0.00008 0.00000 0.00049 0.00049 1.98620 A2 2.07658 0.00003 0.00000 0.00010 0.00010 2.07668 A3 2.07551 -0.00009 0.00000 -0.00120 -0.00120 2.07430 A4 2.10345 0.00005 0.00000 -0.00020 -0.00020 2.10325 A5 2.06246 -0.00001 0.00000 0.00037 0.00037 2.06283 A6 2.06314 -0.00005 0.00000 0.00000 0.00000 2.06313 A7 2.07670 -0.00001 0.00000 0.00036 0.00037 2.07706 A8 2.07597 0.00007 0.00000 -0.00022 -0.00022 2.07575 A9 1.58240 -0.00030 0.00000 -0.00338 -0.00338 1.57901 A10 1.98513 0.00000 0.00000 0.00035 0.00035 1.98547 A11 1.49154 0.00007 0.00000 0.00257 0.00257 1.49411 A12 2.14001 0.00012 0.00000 0.00037 0.00037 2.14038 A13 0.99628 -0.00011 0.00000 0.00040 0.00040 0.99667 A14 1.49127 0.00009 0.00000 0.00245 0.00245 1.49371 A15 2.14023 0.00011 0.00000 -0.00047 -0.00048 2.13976 A16 1.58235 -0.00029 0.00000 -0.00247 -0.00247 1.57988 A17 1.98477 0.00003 0.00000 0.00133 0.00133 1.98610 A18 2.07692 0.00001 0.00000 0.00069 0.00069 2.07760 A19 2.07618 0.00003 0.00000 -0.00139 -0.00140 2.07478 A20 0.99622 -0.00012 0.00000 0.00061 0.00061 0.99683 A21 2.10338 -0.00009 0.00000 -0.00052 -0.00052 2.10285 A22 2.06276 -0.00001 0.00000 -0.00004 -0.00004 2.06272 A23 2.06138 0.00010 0.00000 0.00039 0.00039 2.06178 A24 2.07626 0.00009 0.00000 0.00054 0.00054 2.07681 A25 2.07546 -0.00009 0.00000 -0.00032 -0.00032 2.07514 A26 1.98572 0.00007 0.00000 0.00007 0.00007 1.98579 D1 -3.10234 0.00002 0.00000 0.00011 0.00011 -3.10223 D2 -0.31438 -0.00005 0.00000 0.00063 0.00063 -0.31375 D3 0.62663 -0.00004 0.00000 0.00107 0.00107 0.62770 D4 -2.86859 -0.00012 0.00000 0.00159 0.00158 -2.86701 D5 3.10130 -0.00014 0.00000 0.00170 0.00170 3.10301 D6 -0.62785 -0.00002 0.00000 0.00272 0.00272 -0.62514 D7 1.61470 -0.00005 0.00000 0.00065 0.00065 1.61535 D8 0.31348 -0.00007 0.00000 0.00111 0.00111 0.31459 D9 2.86750 0.00005 0.00000 0.00213 0.00213 2.86963 D10 -1.17313 0.00002 0.00000 0.00006 0.00006 -1.17307 D11 1.87496 -0.00024 0.00000 -0.00163 -0.00163 1.87333 D12 -1.82491 -0.00013 0.00000 -0.00065 -0.00065 -1.82556 D13 -0.07443 0.00003 0.00000 0.00319 0.00320 -0.07123 D14 -2.02572 0.00001 0.00000 -0.00446 -0.00446 -2.03019 D15 2.18004 0.00000 0.00000 -0.00503 -0.00503 2.17501 D16 0.16627 -0.00007 0.00000 -0.00726 -0.00726 0.15902 D17 2.17949 0.00004 0.00000 -0.00420 -0.00419 2.17530 D18 0.16630 -0.00008 0.00000 -0.00734 -0.00734 0.15896 D19 -2.02604 0.00007 0.00000 -0.00337 -0.00337 -2.02941 D20 -0.07445 0.00003 0.00000 0.00328 0.00328 -0.07117 D21 -1.82444 -0.00017 0.00000 -0.00064 -0.00064 -1.82508 D22 1.87524 -0.00027 0.00000 -0.00199 -0.00199 1.87326 D23 1.61530 -0.00010 0.00000 0.00097 0.00097 1.61628 D24 -1.16755 -0.00012 0.00000 0.00143 0.00143 -1.16611 D25 3.10157 -0.00016 0.00000 0.00238 0.00238 3.10394 D26 0.31872 -0.00017 0.00000 0.00283 0.00283 0.32155 D27 -0.62758 -0.00004 0.00000 0.00395 0.00395 -0.62363 D28 2.87275 -0.00005 0.00000 0.00441 0.00441 2.87716 D29 -3.10225 0.00005 0.00000 0.00057 0.00057 -3.10168 D30 0.62734 -0.00009 0.00000 0.00001 0.00001 0.62735 D31 -0.31913 0.00004 0.00000 0.00002 0.00002 -0.31910 D32 -2.87272 -0.00010 0.00000 -0.00054 -0.00054 -2.87326 Item Value Threshold Converged? Maximum Force 0.000302 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.008036 0.001800 NO RMS Displacement 0.002467 0.001200 NO Predicted change in Energy=-1.152691D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.132555 1.189462 -1.856906 2 1 0 2.090701 1.677253 -1.899563 3 1 0 1.081225 0.283683 -2.432187 4 6 0 -0.012618 1.965180 -1.724128 5 6 0 -1.261796 1.366372 -1.618959 6 1 0 0.096764 2.977709 -1.377397 7 1 0 -2.128749 1.988605 -1.480994 8 1 0 -1.456973 0.469950 -2.177485 9 6 0 -1.146321 0.481099 0.193066 10 1 0 -2.105176 -0.005130 0.237440 11 1 0 -1.093588 1.388710 0.765716 12 6 0 -0.002137 -0.295287 0.059507 13 6 0 1.247405 0.303110 -0.045696 14 1 0 -0.111991 -1.305745 -0.293243 15 1 0 2.113756 -0.319565 -0.185547 16 1 0 1.443246 1.198035 0.515217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076013 0.000000 3 H 1.074252 1.801324 0.000000 4 C 1.389528 2.130171 2.127269 0.000000 5 C 2.412640 3.378553 2.706160 1.389273 0.000000 6 H 2.121467 2.437135 3.056063 1.075826 2.121426 7 H 3.378764 4.251576 3.757055 2.130182 1.076019 8 H 2.706681 3.757767 2.557737 2.127771 1.074066 9 C 3.146020 4.035863 3.448607 2.676455 2.020019 10 H 4.036860 5.000258 4.166950 3.479751 2.457341 11 H 3.445803 4.162531 4.022124 2.774912 2.390704 12 C 2.676686 3.479776 2.778025 2.879440 2.676770 13 C 2.019726 2.456877 2.392349 2.677175 3.146708 14 H 3.196873 4.041088 2.919782 3.571590 3.196839 15 H 2.456290 2.631666 2.545078 3.479764 4.036261 16 H 2.392398 2.545586 3.107135 2.778977 3.449680 6 7 8 9 10 6 H 0.000000 7 H 2.437615 0.000000 8 H 3.056648 1.800749 0.000000 9 C 3.200731 2.457685 2.390845 0.000000 10 H 4.043955 2.632213 2.545138 1.076007 0.000000 11 H 2.921436 2.545414 3.104609 1.074461 1.801437 12 C 3.575889 3.480199 2.776016 1.389161 2.130405 13 C 3.201700 4.037250 3.447611 2.412179 3.378606 14 H 4.423454 4.041139 2.917608 2.121119 2.438445 15 H 4.044846 5.000467 4.164283 3.378240 4.251726 16 H 2.926130 4.167613 4.023931 2.706221 3.757135 11 12 13 14 15 11 H 0.000000 12 C 2.127402 0.000000 13 C 2.705025 1.389425 0.000000 14 H 3.056961 1.075884 2.120766 0.000000 15 H 3.756349 2.130174 1.076033 2.436821 0.000000 16 H 2.556292 2.127631 1.074182 3.056351 1.801045 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.971940 -1.209926 0.256276 2 1 0 -1.292665 -2.130355 -0.199521 3 1 0 -0.818668 -1.281856 1.317102 4 6 0 -1.412655 -0.004988 -0.277283 5 6 0 -0.981197 1.202696 0.256965 6 1 0 -1.806869 -0.006326 -1.278280 7 1 0 -1.309281 2.121188 -0.197512 8 1 0 -0.825788 1.275871 1.317206 9 6 0 0.972285 1.209536 -0.257174 10 1 0 1.293269 2.130954 0.196421 11 1 0 0.815868 1.279935 -1.317855 12 6 0 1.412813 0.005452 0.277511 13 6 0 0.981609 -1.202626 -0.256448 14 1 0 1.801103 0.006793 1.280883 15 1 0 1.308534 -2.120743 0.199651 16 1 0 0.829005 -1.276323 -1.317178 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905682 4.0343503 2.4716969 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7624578438 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\optimistation_chair_TS_attempt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000042 -0.000040 -0.000152 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619320300 A.U. after 9 cycles NFock= 9 Conv=0.76D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000067515 0.000022296 0.000010319 2 1 -0.000002347 0.000004411 -0.000009748 3 1 0.000006677 -0.000065154 0.000082742 4 6 -0.000004953 -0.000098496 -0.000059213 5 6 -0.000017281 0.000125539 -0.000135971 6 1 -0.000026099 -0.000023674 0.000099012 7 1 0.000034334 0.000034481 0.000085138 8 1 0.000104307 -0.000099507 -0.000132977 9 6 -0.000049199 0.000225871 0.000359680 10 1 0.000015434 -0.000008151 -0.000113897 11 1 0.000021311 -0.000229763 0.000059099 12 6 -0.000008706 0.000126875 -0.000383863 13 6 0.000140140 0.000004564 -0.000105602 14 1 -0.000051165 -0.000070842 0.000228420 15 1 -0.000024471 -0.000012561 -0.000016364 16 1 -0.000070466 0.000064111 0.000033226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000383863 RMS 0.000115605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000231759 RMS 0.000085553 Search for a saddle point. Step number 30 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 20 21 22 23 24 25 26 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16300 0.00602 0.01798 0.02180 0.02379 Eigenvalues --- 0.02643 0.03654 0.03779 0.03959 0.04240 Eigenvalues --- 0.05229 0.05859 0.07124 0.08655 0.08845 Eigenvalues --- 0.09832 0.11742 0.13348 0.13625 0.14313 Eigenvalues --- 0.15173 0.16364 0.17756 0.19252 0.21212 Eigenvalues --- 0.28598 0.33676 0.36577 0.37058 0.39209 Eigenvalues --- 0.39694 0.40159 0.40201 0.40248 0.40411 Eigenvalues --- 0.40516 0.41778 0.49175 0.54571 0.77320 Eigenvalues --- 0.86002 1.58483 Eigenvectors required to have negative eigenvalues: R3 R13 R9 D11 D30 1 0.25699 0.24958 0.24462 -0.23361 0.22830 D22 R8 R4 R12 A15 1 -0.21708 0.20823 -0.19668 -0.19516 -0.18552 RFO step: Lambda0=1.934129687D-07 Lambda=-2.81428294D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00104434 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03337 0.00000 0.00000 0.00000 0.00000 2.03336 R2 2.03004 0.00001 0.00000 -0.00009 -0.00009 2.02995 R3 2.62583 -0.00004 0.00000 -0.00042 -0.00042 2.62541 R4 2.62534 -0.00016 0.00000 -0.00025 -0.00025 2.62509 R5 2.03302 0.00001 0.00000 0.00002 0.00002 2.03304 R6 2.03338 0.00000 0.00000 -0.00003 -0.00003 2.03335 R7 2.02969 0.00005 0.00000 0.00039 0.00039 2.03008 R8 4.51778 0.00000 0.00000 0.00176 0.00176 4.51953 R9 4.51804 0.00006 0.00000 0.00297 0.00297 4.52101 R10 2.03336 -0.00001 0.00000 -0.00007 -0.00007 2.03329 R11 2.03044 -0.00019 0.00000 -0.00079 -0.00079 2.02964 R12 2.62513 -0.00005 0.00000 -0.00005 -0.00005 2.62509 R13 2.62563 0.00007 0.00000 -0.00019 -0.00019 2.62544 R14 2.03313 0.00000 0.00000 -0.00007 -0.00007 2.03306 R15 2.03341 -0.00001 0.00000 -0.00009 -0.00009 2.03332 R16 2.02991 0.00006 0.00000 0.00002 0.00002 2.02993 A1 1.98620 0.00000 0.00000 -0.00009 -0.00009 1.98610 A2 2.07668 -0.00001 0.00000 0.00016 0.00016 2.07684 A3 2.07430 0.00006 0.00000 0.00119 0.00119 2.07549 A4 2.10325 -0.00010 0.00000 0.00000 0.00000 2.10325 A5 2.06283 0.00005 0.00000 0.00005 0.00005 2.06288 A6 2.06313 0.00002 0.00000 0.00032 0.00032 2.06345 A7 2.07706 0.00005 0.00000 0.00034 0.00034 2.07740 A8 2.07575 -0.00006 0.00000 -0.00105 -0.00105 2.07469 A9 1.57901 -0.00015 0.00000 0.00043 0.00043 1.57945 A10 1.98547 0.00006 0.00000 0.00092 0.00092 1.98639 A11 1.49411 0.00001 0.00000 -0.00121 -0.00121 1.49290 A12 2.14038 0.00007 0.00000 0.00052 0.00052 2.14091 A13 0.99667 -0.00012 0.00000 -0.00063 -0.00063 0.99604 A14 1.49371 0.00003 0.00000 -0.00049 -0.00049 1.49322 A15 2.13976 0.00016 0.00000 0.00033 0.00033 2.14008 A16 1.57988 -0.00023 0.00000 -0.00069 -0.00068 1.57920 A17 1.98610 0.00000 0.00000 0.00008 0.00008 1.98618 A18 2.07760 0.00006 0.00000 0.00039 0.00039 2.07799 A19 2.07478 -0.00002 0.00000 0.00007 0.00007 2.07485 A20 0.99683 -0.00011 0.00000 -0.00016 -0.00016 0.99667 A21 2.10285 -0.00009 0.00000 0.00026 0.00026 2.10311 A22 2.06272 0.00002 0.00000 0.00069 0.00069 2.06341 A23 2.06178 0.00008 0.00000 0.00041 0.00041 2.06218 A24 2.07681 0.00001 0.00000 0.00004 0.00004 2.07685 A25 2.07514 -0.00009 0.00000 0.00015 0.00015 2.07529 A26 1.98579 0.00007 0.00000 0.00070 0.00070 1.98649 D1 -3.10223 0.00003 0.00000 -0.00044 -0.00044 -3.10267 D2 -0.31375 -0.00005 0.00000 0.00080 0.00080 -0.31296 D3 0.62770 -0.00005 0.00000 -0.00270 -0.00270 0.62500 D4 -2.86701 -0.00013 0.00000 -0.00146 -0.00146 -2.86847 D5 3.10301 -0.00014 0.00000 -0.00072 -0.00072 3.10229 D6 -0.62514 -0.00002 0.00000 -0.00004 -0.00004 -0.62518 D7 1.61535 -0.00006 0.00000 0.00044 0.00044 1.61579 D8 0.31459 -0.00006 0.00000 -0.00191 -0.00191 0.31268 D9 2.86963 0.00006 0.00000 -0.00123 -0.00123 2.86840 D10 -1.17307 0.00001 0.00000 -0.00075 -0.00075 -1.17382 D11 1.87333 -0.00019 0.00000 0.00038 0.00038 1.87370 D12 -1.82556 -0.00007 0.00000 0.00088 0.00088 -1.82468 D13 -0.07123 0.00002 0.00000 0.00026 0.00026 -0.07097 D14 -2.03019 0.00013 0.00000 0.00030 0.00030 -2.02989 D15 2.17501 0.00006 0.00000 -0.00005 -0.00005 2.17496 D16 0.15902 -0.00003 0.00000 -0.00046 -0.00046 0.15856 D17 2.17530 0.00004 0.00000 -0.00063 -0.00063 2.17467 D18 0.15896 -0.00002 0.00000 -0.00047 -0.00047 0.15848 D19 -2.02941 0.00011 0.00000 -0.00017 -0.00017 -2.02958 D20 -0.07117 0.00001 0.00000 0.00025 0.00025 -0.07092 D21 -1.82508 -0.00012 0.00000 0.00065 0.00065 -1.82443 D22 1.87326 -0.00021 0.00000 -0.00042 -0.00042 1.87284 D23 1.61628 -0.00003 0.00000 0.00124 0.00124 1.61752 D24 -1.16611 -0.00009 0.00000 -0.00307 -0.00307 -1.16918 D25 3.10394 -0.00013 0.00000 0.00028 0.00028 3.10422 D26 0.32155 -0.00019 0.00000 -0.00403 -0.00403 0.31752 D27 -0.62363 -0.00006 0.00000 0.00130 0.00130 -0.62234 D28 2.87716 -0.00011 0.00000 -0.00301 -0.00301 2.87415 D29 -3.10168 -0.00002 0.00000 -0.00143 -0.00143 -3.10312 D30 0.62735 -0.00003 0.00000 -0.00330 -0.00330 0.62405 D31 -0.31910 0.00002 0.00000 0.00293 0.00293 -0.31617 D32 -2.87326 0.00001 0.00000 0.00106 0.00106 -2.87219 Item Value Threshold Converged? Maximum Force 0.000232 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.003364 0.001800 NO RMS Displacement 0.001045 0.001200 YES Predicted change in Energy=-1.310360D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.132129 1.189641 -1.858263 2 1 0 2.090432 1.677082 -1.901343 3 1 0 1.080887 0.282940 -2.432004 4 6 0 -0.012585 1.965425 -1.724253 5 6 0 -1.261761 1.366923 -1.619066 6 1 0 0.097301 2.977988 -1.377745 7 1 0 -2.128602 1.988916 -1.479443 8 1 0 -1.456448 0.470958 -2.178891 9 6 0 -1.146367 0.480767 0.193326 10 1 0 -2.105342 -0.005248 0.236593 11 1 0 -1.093748 1.387512 0.766571 12 6 0 -0.002086 -0.295250 0.058733 13 6 0 1.247521 0.303078 -0.044725 14 1 0 -0.111398 -1.306370 -0.292178 15 1 0 2.113960 -0.319504 -0.184080 16 1 0 1.442412 1.198586 0.515608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076010 0.000000 3 H 1.074203 1.801225 0.000000 4 C 1.389305 2.130066 2.127756 0.000000 5 C 2.412333 3.378324 2.706267 1.389140 0.000000 6 H 2.121309 2.437024 3.056500 1.075838 2.121513 7 H 3.378566 4.251527 3.757465 2.130261 1.076004 8 H 2.705557 3.756610 2.556850 2.127174 1.074272 9 C 3.146914 4.036790 3.448500 2.677085 2.020731 10 H 4.037004 5.000552 4.166115 3.479670 2.457224 11 H 3.447236 4.164207 4.022437 2.776167 2.391634 12 C 2.676979 3.480031 2.776851 2.879201 2.676679 13 C 2.021937 2.458742 2.393173 2.678073 3.147509 14 H 3.198289 4.042084 2.919984 3.572848 3.198509 15 H 2.458535 2.633609 2.546240 3.480693 4.037166 16 H 2.394079 2.547654 3.107656 2.778855 3.449307 6 7 8 9 10 6 H 0.000000 7 H 2.437878 0.000000 8 H 3.056333 1.801449 0.000000 9 C 3.201732 2.457123 2.392417 0.000000 10 H 4.044431 2.630971 2.546055 1.075972 0.000000 11 H 2.923406 2.545031 3.106021 1.074041 1.801105 12 C 3.575952 3.479291 2.776545 1.389136 2.130592 13 C 3.202357 4.037161 3.448811 2.412248 3.378742 14 H 4.424673 4.041982 2.920229 2.121493 2.438920 15 H 4.045392 5.000609 4.165562 3.378254 4.251850 16 H 2.925813 4.166172 4.024072 2.705717 3.756811 11 12 13 14 15 11 H 0.000000 12 C 2.127075 0.000000 13 C 2.704762 1.389323 0.000000 14 H 3.056625 1.075848 2.120900 0.000000 15 H 3.755933 2.130069 1.075985 2.436761 0.000000 16 H 2.555540 2.127641 1.074192 3.056410 1.801426 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.973590 -1.209204 0.256725 2 1 0 -1.294777 -2.129642 -0.198722 3 1 0 -0.818757 -1.281339 1.317260 4 6 0 -1.412725 -0.004309 -0.277651 5 6 0 -0.980951 1.203118 0.256577 6 1 0 -1.806952 -0.005847 -1.278656 7 1 0 -1.307096 2.121867 -0.198739 8 1 0 -0.826947 1.275498 1.317286 9 6 0 0.973470 1.209124 -0.256802 10 1 0 1.293848 2.130350 0.197529 11 1 0 0.818273 1.279846 -1.317215 12 6 0 1.412301 0.004582 0.278179 13 6 0 0.981963 -1.203110 -0.257086 14 1 0 1.802269 0.005208 1.280862 15 1 0 1.308683 -2.121475 0.198550 16 1 0 0.828649 -1.275673 -1.317801 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905729 4.0319058 2.4710377 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7404470041 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\optimistation_chair_TS_attempt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000044 0.000104 0.000261 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619321310 A.U. after 9 cycles NFock= 9 Conv=0.98D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037595 0.000147275 0.000050599 2 1 -0.000001016 0.000000219 0.000022397 3 1 -0.000075533 -0.000039316 0.000040348 4 6 0.000224961 -0.000014965 -0.000152237 5 6 -0.000154745 -0.000125506 0.000040131 6 1 -0.000016961 -0.000049116 0.000126036 7 1 0.000024300 0.000029102 -0.000044508 8 1 0.000003576 0.000003371 0.000037093 9 6 -0.000127700 0.000064156 -0.000177339 10 1 0.000029779 -0.000069891 -0.000046783 11 1 0.000045059 0.000068421 0.000165333 12 6 0.000259500 0.000056204 0.000036442 13 6 -0.000137200 -0.000118754 -0.000108415 14 1 -0.000076154 -0.000018921 0.000082194 15 1 0.000010617 0.000020130 -0.000048783 16 1 -0.000046078 0.000047590 -0.000022510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259500 RMS 0.000091840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000221280 RMS 0.000079140 Search for a saddle point. Step number 31 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 20 21 22 23 24 25 26 27 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16402 0.00761 0.01730 0.02131 0.02496 Eigenvalues --- 0.02681 0.03501 0.03875 0.03938 0.04148 Eigenvalues --- 0.05315 0.05884 0.07138 0.08657 0.08876 Eigenvalues --- 0.09707 0.11850 0.13519 0.13644 0.14352 Eigenvalues --- 0.14779 0.16344 0.17559 0.19434 0.21170 Eigenvalues --- 0.28691 0.33767 0.36606 0.37225 0.39213 Eigenvalues --- 0.39696 0.40159 0.40196 0.40260 0.40412 Eigenvalues --- 0.40513 0.41787 0.49194 0.54554 0.77659 Eigenvalues --- 0.86148 1.56853 Eigenvectors required to have negative eigenvalues: R3 R13 D30 D11 R9 1 -0.25810 -0.25092 -0.24405 0.23323 -0.22775 D22 R8 R4 R12 A15 1 0.21219 -0.20059 0.19809 0.19460 0.18369 RFO step: Lambda0=2.309287404D-08 Lambda=-9.23219355D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00058052 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03336 0.00000 0.00000 -0.00002 -0.00002 2.03335 R2 2.02995 0.00002 0.00000 0.00005 0.00005 2.03000 R3 2.62541 -0.00010 0.00000 0.00005 0.00005 2.62546 R4 2.62509 0.00016 0.00000 0.00013 0.00013 2.62522 R5 2.03304 -0.00001 0.00000 -0.00001 -0.00001 2.03303 R6 2.03335 -0.00001 0.00000 0.00001 0.00001 2.03336 R7 2.03008 0.00003 0.00000 -0.00014 -0.00014 2.02994 R8 4.51953 -0.00004 0.00000 0.00034 0.00034 4.51987 R9 4.52101 -0.00009 0.00000 0.00013 0.00013 4.52114 R10 2.03329 0.00000 0.00000 0.00002 0.00002 2.03332 R11 2.02964 0.00012 0.00000 0.00046 0.00046 2.03010 R12 2.62509 0.00002 0.00000 0.00000 0.00000 2.62509 R13 2.62544 -0.00016 0.00000 -0.00011 -0.00011 2.62533 R14 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R15 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R16 2.02993 0.00002 0.00000 -0.00004 -0.00004 2.02989 A1 1.98610 0.00005 0.00000 0.00028 0.00028 1.98638 A2 2.07684 0.00004 0.00000 0.00022 0.00022 2.07706 A3 2.07549 -0.00007 0.00000 -0.00051 -0.00051 2.07498 A4 2.10325 0.00005 0.00000 0.00005 0.00005 2.10331 A5 2.06288 -0.00001 0.00000 0.00015 0.00015 2.06303 A6 2.06345 -0.00006 0.00000 -0.00026 -0.00026 2.06319 A7 2.07740 -0.00003 0.00000 -0.00045 -0.00045 2.07696 A8 2.07469 0.00011 0.00000 0.00052 0.00052 2.07521 A9 1.57945 -0.00022 0.00000 0.00010 0.00010 1.57955 A10 1.98639 -0.00004 0.00000 -0.00024 -0.00024 1.98615 A11 1.49290 0.00006 0.00000 0.00010 0.00010 1.49300 A12 2.14091 0.00009 0.00000 -0.00009 -0.00009 2.14082 A13 0.99604 -0.00007 0.00000 0.00014 0.00014 0.99619 A14 1.49322 0.00007 0.00000 -0.00016 -0.00016 1.49306 A15 2.14008 0.00007 0.00000 -0.00029 -0.00029 2.13980 A16 1.57920 -0.00017 0.00000 0.00053 0.00053 1.57973 A17 1.98618 0.00000 0.00000 0.00021 0.00021 1.98640 A18 2.07799 -0.00003 0.00000 -0.00049 -0.00049 2.07750 A19 2.07485 0.00005 0.00000 0.00013 0.00013 2.07497 A20 0.99667 -0.00009 0.00000 0.00008 0.00008 0.99676 A21 2.10311 -0.00008 0.00000 0.00010 0.00010 2.10321 A22 2.06341 -0.00002 0.00000 -0.00036 -0.00036 2.06305 A23 2.06218 0.00008 0.00000 0.00032 0.00032 2.06250 A24 2.07685 0.00007 0.00000 0.00013 0.00013 2.07698 A25 2.07529 -0.00005 0.00000 -0.00011 -0.00011 2.07519 A26 1.98649 0.00002 0.00000 -0.00008 -0.00008 1.98641 D1 -3.10267 0.00005 0.00000 0.00016 0.00016 -3.10251 D2 -0.31296 -0.00004 0.00000 -0.00007 -0.00007 -0.31302 D3 0.62500 0.00000 0.00000 0.00008 0.00008 0.62508 D4 -2.86847 -0.00010 0.00000 -0.00015 -0.00015 -2.86862 D5 3.10229 -0.00009 0.00000 0.00033 0.00033 3.10261 D6 -0.62518 -0.00003 0.00000 -0.00006 -0.00006 -0.62524 D7 1.61579 -0.00004 0.00000 0.00014 0.00014 1.61593 D8 0.31268 0.00000 0.00000 0.00047 0.00047 0.31315 D9 2.86840 0.00005 0.00000 0.00009 0.00009 2.86849 D10 -1.17382 0.00005 0.00000 0.00029 0.00029 -1.17353 D11 1.87370 -0.00016 0.00000 -0.00002 -0.00002 1.87368 D12 -1.82468 -0.00011 0.00000 -0.00047 -0.00047 -1.82515 D13 -0.07097 0.00000 0.00000 -0.00057 -0.00057 -0.07154 D14 -2.02989 0.00000 0.00000 0.00055 0.00055 -2.02934 D15 2.17496 0.00002 0.00000 0.00101 0.00101 2.17597 D16 0.15856 0.00000 0.00000 0.00125 0.00125 0.15981 D17 2.17467 0.00006 0.00000 0.00132 0.00132 2.17599 D18 0.15848 0.00000 0.00000 0.00124 0.00124 0.15972 D19 -2.02958 0.00004 0.00000 0.00079 0.00079 -2.02879 D20 -0.07092 0.00000 0.00000 -0.00054 -0.00054 -0.07146 D21 -1.82443 -0.00013 0.00000 -0.00032 -0.00032 -1.82475 D22 1.87284 -0.00015 0.00000 0.00010 0.00010 1.87294 D23 1.61752 -0.00014 0.00000 -0.00086 -0.00086 1.61666 D24 -1.16918 -0.00008 0.00000 -0.00108 -0.00108 -1.17027 D25 3.10422 -0.00016 0.00000 -0.00073 -0.00073 3.10349 D26 0.31752 -0.00009 0.00000 -0.00095 -0.00095 0.31657 D27 -0.62234 -0.00013 0.00000 -0.00094 -0.00094 -0.62327 D28 2.87415 -0.00006 0.00000 -0.00116 -0.00116 2.87299 D29 -3.10312 0.00008 0.00000 0.00048 0.00048 -3.10263 D30 0.62405 0.00000 0.00000 0.00061 0.00061 0.62466 D31 -0.31617 -0.00001 0.00000 0.00057 0.00057 -0.31560 D32 -2.87219 -0.00009 0.00000 0.00070 0.00070 -2.87149 Item Value Threshold Converged? Maximum Force 0.000221 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.002296 0.001800 NO RMS Displacement 0.000580 0.001200 YES Predicted change in Energy=-4.500692D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.132309 1.189500 -1.858113 2 1 0 2.090780 1.676615 -1.900874 3 1 0 1.080531 0.282997 -2.432169 4 6 0 -0.012362 1.965404 -1.724132 5 6 0 -1.261707 1.367059 -1.619178 6 1 0 0.097409 2.977852 -1.377274 7 1 0 -2.128222 1.989586 -1.479887 8 1 0 -1.456992 0.471278 -2.178943 9 6 0 -1.146456 0.480524 0.193287 10 1 0 -2.105086 -0.006212 0.236401 11 1 0 -1.094345 1.387490 0.766685 12 6 0 -0.001949 -0.295215 0.059002 13 6 0 1.247442 0.303305 -0.045184 14 1 0 -0.111412 -1.306646 -0.290963 15 1 0 2.114033 -0.319035 -0.184728 16 1 0 1.442331 1.198939 0.514908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076000 0.000000 3 H 1.074229 1.801402 0.000000 4 C 1.389334 2.130222 2.127493 0.000000 5 C 2.412452 3.378512 2.705960 1.389207 0.000000 6 H 2.121421 2.437397 3.056400 1.075831 2.121407 7 H 3.378499 4.251489 3.757045 2.130048 1.076007 8 H 2.706151 3.757239 2.557068 2.127492 1.074195 9 C 3.147008 4.036811 3.448406 2.677225 2.020954 10 H 4.037009 5.000515 4.165701 3.480008 2.457710 11 H 3.447717 4.164671 4.022768 2.776480 2.391813 12 C 2.676985 3.479762 2.777053 2.879249 2.677019 13 C 2.021215 2.457801 2.392900 2.677414 3.147198 14 H 3.198992 4.042439 2.921037 3.573528 3.199380 15 H 2.457575 2.632169 2.545890 3.479940 4.036852 16 H 2.393206 2.546501 3.107268 2.777931 3.448827 6 7 8 9 10 6 H 0.000000 7 H 2.437341 0.000000 8 H 3.056428 1.801246 0.000000 9 C 3.201641 2.457772 2.392486 0.000000 10 H 4.044697 2.632374 2.545959 1.075985 0.000000 11 H 2.923369 2.545292 3.106072 1.074285 1.801445 12 C 3.575714 3.479876 2.777239 1.389136 2.130300 13 C 3.201600 4.036957 3.448928 2.412265 3.378541 14 H 4.424998 4.043045 2.921655 2.121272 2.438028 15 H 4.044552 5.000389 4.165777 3.378310 4.251608 16 H 2.924671 4.165715 4.023977 2.705804 3.756876 11 12 13 14 15 11 H 0.000000 12 C 2.127355 0.000000 13 C 2.705283 1.389266 0.000000 14 H 3.056656 1.075849 2.121046 0.000000 15 H 3.756474 2.130106 1.075992 2.437061 0.000000 16 H 2.556103 2.127508 1.074172 3.056388 1.801366 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.975434 -1.207647 0.256826 2 1 0 -1.297783 -2.127702 -0.198550 3 1 0 -0.821018 -1.279507 1.317468 4 6 0 -1.412638 -0.002049 -0.277622 5 6 0 -0.979025 1.204803 0.256591 6 1 0 -1.806614 -0.002794 -1.278719 7 1 0 -1.304218 2.123783 -0.198949 8 1 0 -0.824900 1.277558 1.317179 9 6 0 0.975658 1.207554 -0.256696 10 1 0 1.298023 2.127829 0.198186 11 1 0 0.820452 1.279050 -1.317303 12 6 0 1.412519 0.002099 0.277843 13 6 0 0.979376 -1.204709 -0.257002 14 1 0 1.803487 0.002302 1.280139 15 1 0 1.304257 -2.123775 0.198551 16 1 0 0.825583 -1.277048 -1.317643 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905531 4.0322335 2.4710515 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7424724289 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\optimistation_chair_TS_attempt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 -0.000039 0.000857 Ang= 0.10 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619321888 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015739 0.000056851 0.000087607 2 1 -0.000010431 0.000012396 -0.000014360 3 1 -0.000024846 -0.000027261 0.000042273 4 6 0.000083754 -0.000047101 -0.000158325 5 6 -0.000075537 0.000024841 -0.000000225 6 1 0.000000025 -0.000040888 0.000117608 7 1 0.000007887 0.000007256 0.000009288 8 1 0.000049907 -0.000048165 0.000002453 9 6 -0.000077108 0.000154795 -0.000011033 10 1 0.000011009 -0.000017798 -0.000037377 11 1 0.000023893 -0.000080476 0.000049691 12 6 0.000087224 0.000021184 0.000001895 13 6 0.000007549 -0.000053586 -0.000137282 14 1 -0.000033896 -0.000011383 0.000043375 15 1 0.000000426 -0.000001815 -0.000003637 16 1 -0.000034117 0.000051151 0.000008048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000158325 RMS 0.000056670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000158025 RMS 0.000053939 Search for a saddle point. Step number 32 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 20 21 22 23 24 25 26 27 28 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16157 0.00534 0.01627 0.02432 0.02563 Eigenvalues --- 0.02659 0.03105 0.03875 0.03986 0.04339 Eigenvalues --- 0.05390 0.05996 0.07150 0.08653 0.08845 Eigenvalues --- 0.09568 0.11998 0.13611 0.13711 0.14175 Eigenvalues --- 0.14403 0.16313 0.17480 0.19411 0.21139 Eigenvalues --- 0.28904 0.33822 0.36600 0.37299 0.39218 Eigenvalues --- 0.39698 0.40159 0.40183 0.40256 0.40410 Eigenvalues --- 0.40507 0.41806 0.49206 0.54540 0.77743 Eigenvalues --- 0.86346 1.54251 Eigenvectors required to have negative eigenvalues: R3 R13 D30 R9 D11 1 0.25543 0.24794 0.24236 0.23662 -0.23446 D22 R8 R4 R12 A15 1 -0.21404 0.20614 -0.19483 -0.19246 -0.18634 RFO step: Lambda0=6.633223804D-09 Lambda=-8.81877436D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00105511 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03335 0.00000 0.00000 -0.00003 -0.00003 2.03332 R2 2.03000 0.00000 0.00000 -0.00005 -0.00005 2.02994 R3 2.62546 -0.00008 0.00000 -0.00026 -0.00026 2.62520 R4 2.62522 0.00000 0.00000 -0.00001 -0.00001 2.62521 R5 2.03303 0.00000 0.00000 0.00004 0.00004 2.03306 R6 2.03336 0.00000 0.00000 0.00000 0.00000 2.03336 R7 2.02994 0.00003 0.00000 0.00021 0.00021 2.03015 R8 4.51987 -0.00004 0.00000 0.00015 0.00015 4.52003 R9 4.52114 -0.00004 0.00000 -0.00025 -0.00025 4.52089 R10 2.03332 0.00000 0.00000 0.00004 0.00004 2.03335 R11 2.03010 -0.00004 0.00000 -0.00027 -0.00027 2.02983 R12 2.62509 0.00003 0.00000 0.00026 0.00026 2.62534 R13 2.62533 -0.00002 0.00000 0.00001 0.00001 2.62534 R14 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R15 2.03333 0.00000 0.00000 0.00002 0.00002 2.03335 R16 2.02989 0.00004 0.00000 0.00010 0.00010 2.02999 A1 1.98638 0.00002 0.00000 0.00013 0.00013 1.98650 A2 2.07706 -0.00001 0.00000 -0.00021 -0.00021 2.07685 A3 2.07498 0.00000 0.00000 -0.00017 -0.00017 2.07481 A4 2.10331 0.00000 0.00000 0.00004 0.00004 2.10334 A5 2.06303 -0.00001 0.00000 -0.00030 -0.00030 2.06273 A6 2.06319 -0.00002 0.00000 -0.00028 -0.00028 2.06291 A7 2.07696 0.00002 0.00000 -0.00002 -0.00002 2.07693 A8 2.07521 0.00003 0.00000 -0.00003 -0.00003 2.07518 A9 1.57955 -0.00016 0.00000 0.00123 0.00123 1.58078 A10 1.98615 -0.00001 0.00000 -0.00001 -0.00001 1.98614 A11 1.49300 0.00004 0.00000 -0.00106 -0.00106 1.49193 A12 2.14082 0.00006 0.00000 -0.00017 -0.00018 2.14064 A13 0.99619 -0.00007 0.00000 -0.00018 -0.00018 0.99601 A14 1.49306 0.00004 0.00000 -0.00070 -0.00070 1.49236 A15 2.13980 0.00010 0.00000 0.00040 0.00040 2.14019 A16 1.57973 -0.00016 0.00000 0.00078 0.00078 1.58050 A17 1.98640 -0.00002 0.00000 -0.00055 -0.00055 1.98585 A18 2.07750 0.00001 0.00000 -0.00061 -0.00061 2.07689 A19 2.07497 0.00003 0.00000 0.00071 0.00071 2.07568 A20 0.99676 -0.00008 0.00000 -0.00038 -0.00038 0.99637 A21 2.10321 -0.00003 0.00000 0.00056 0.00056 2.10377 A22 2.06305 -0.00001 0.00000 -0.00032 -0.00032 2.06273 A23 2.06250 0.00002 0.00000 0.00004 0.00004 2.06254 A24 2.07698 0.00002 0.00000 -0.00014 -0.00014 2.07684 A25 2.07519 -0.00004 0.00000 -0.00001 -0.00001 2.07518 A26 1.98641 0.00003 0.00000 0.00002 0.00002 1.98644 D1 -3.10251 0.00002 0.00000 -0.00073 -0.00073 -3.10324 D2 -0.31302 -0.00006 0.00000 -0.00249 -0.00249 -0.31551 D3 0.62508 0.00000 0.00000 -0.00031 -0.00031 0.62477 D4 -2.86862 -0.00009 0.00000 -0.00207 -0.00207 -2.87069 D5 3.10261 -0.00010 0.00000 -0.00057 -0.00057 3.10205 D6 -0.62524 -0.00003 0.00000 -0.00068 -0.00068 -0.62592 D7 1.61593 -0.00005 0.00000 -0.00003 -0.00003 1.61590 D8 0.31315 -0.00001 0.00000 0.00120 0.00120 0.31435 D9 2.86849 0.00006 0.00000 0.00109 0.00109 2.86958 D10 -1.17353 0.00003 0.00000 0.00173 0.00173 -1.17179 D11 1.87368 -0.00014 0.00000 0.00039 0.00039 1.87407 D12 -1.82515 -0.00007 0.00000 0.00028 0.00028 -1.82487 D13 -0.07154 0.00001 0.00000 -0.00123 -0.00123 -0.07277 D14 -2.02934 0.00004 0.00000 0.00194 0.00194 -2.02740 D15 2.17597 0.00001 0.00000 0.00203 0.00203 2.17800 D16 0.15981 -0.00001 0.00000 0.00279 0.00279 0.16261 D17 2.17599 0.00002 0.00000 0.00180 0.00180 2.17779 D18 0.15972 -0.00001 0.00000 0.00284 0.00285 0.16257 D19 -2.02879 0.00004 0.00000 0.00115 0.00115 -2.02765 D20 -0.07146 0.00000 0.00000 -0.00128 -0.00128 -0.07274 D21 -1.82475 -0.00009 0.00000 -0.00018 -0.00018 -1.82493 D22 1.87294 -0.00012 0.00000 0.00082 0.00082 1.87377 D23 1.61666 -0.00007 0.00000 -0.00094 -0.00094 1.61572 D24 -1.17027 -0.00003 0.00000 -0.00185 -0.00185 -1.17212 D25 3.10349 -0.00011 0.00000 -0.00130 -0.00130 3.10220 D26 0.31657 -0.00007 0.00000 -0.00220 -0.00220 0.31436 D27 -0.62327 -0.00009 0.00000 -0.00230 -0.00230 -0.62557 D28 2.87299 -0.00005 0.00000 -0.00321 -0.00321 2.86978 D29 -3.10263 0.00002 0.00000 0.00024 0.00024 -3.10240 D30 0.62466 0.00000 0.00000 0.00047 0.00047 0.62512 D31 -0.31560 -0.00003 0.00000 0.00107 0.00107 -0.31452 D32 -2.87149 -0.00005 0.00000 0.00131 0.00131 -2.87019 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.004150 0.001800 NO RMS Displacement 0.001055 0.001200 YES Predicted change in Energy=-4.376286D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.132250 1.189056 -1.858245 2 1 0 2.090734 1.676039 -1.901828 3 1 0 1.079822 0.282417 -2.431972 4 6 0 -0.012001 1.965328 -1.724241 5 6 0 -1.261576 1.367513 -1.619078 6 1 0 0.098335 2.977228 -1.375904 7 1 0 -2.127743 1.990401 -1.479237 8 1 0 -1.457495 0.472006 -2.179275 9 6 0 -1.146760 0.480452 0.192798 10 1 0 -2.104881 -0.007405 0.235010 11 1 0 -1.096541 1.386822 0.767038 12 6 0 -0.001622 -0.294709 0.059149 13 6 0 1.247710 0.303856 -0.045542 14 1 0 -0.110831 -1.306722 -0.289217 15 1 0 2.114259 -0.318629 -0.184769 16 1 0 1.442644 1.199792 0.514154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075985 0.000000 3 H 1.074200 1.801439 0.000000 4 C 1.389196 2.129958 2.127240 0.000000 5 C 2.412354 3.378331 2.705619 1.389201 0.000000 6 H 2.121130 2.437076 3.056240 1.075851 2.121244 7 H 3.378366 4.251230 3.756779 2.130028 1.076006 8 H 2.706289 3.757207 2.556907 2.127561 1.074308 9 C 3.146869 4.037110 3.447651 2.677232 2.020633 10 H 4.036367 5.000326 4.164027 3.480013 2.457480 11 H 3.449454 4.167159 4.023671 2.778015 2.391895 12 C 2.676495 3.479546 2.776378 2.878950 2.677109 13 C 2.020595 2.457514 2.392424 2.676825 3.147046 14 H 3.199376 4.042804 2.921371 3.574265 3.200669 15 H 2.457230 2.632024 2.545828 3.479571 4.036903 16 H 2.392643 2.546331 3.106908 2.777130 3.448423 6 7 8 9 10 6 H 0.000000 7 H 2.437197 0.000000 8 H 3.056493 1.801336 0.000000 9 C 3.200778 2.457229 2.392355 0.000000 10 H 4.044409 2.632564 2.545136 1.076004 0.000000 11 H 2.923922 2.544295 3.106113 1.074141 1.801020 12 C 3.574205 3.479763 2.778122 1.389272 2.130063 13 C 3.199663 4.036533 3.449525 2.412774 3.378677 14 H 4.424575 4.044144 2.923986 2.121197 2.437063 15 H 4.042948 5.000185 4.166604 3.378658 4.251378 16 H 2.922117 4.164893 4.024306 2.706609 3.757683 11 12 13 14 15 11 H 0.000000 12 C 2.127792 0.000000 13 C 2.707141 1.389270 0.000000 14 H 3.056547 1.075851 2.121078 0.000000 15 H 3.758156 2.130028 1.076002 2.436855 0.000000 16 H 2.558592 2.127550 1.074226 3.056354 1.801434 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976140 -1.206743 0.257195 2 1 0 -1.299785 -2.126611 -0.197602 3 1 0 -0.821500 -1.278110 1.317808 4 6 0 -1.412521 -0.001142 -0.277559 5 6 0 -0.978103 1.205610 0.256212 6 1 0 -1.804970 -0.001967 -1.279277 7 1 0 -1.302314 2.124618 -0.199969 8 1 0 -0.824476 1.278796 1.316957 9 6 0 0.976483 1.207069 -0.256180 10 1 0 1.299670 2.126377 0.200118 11 1 0 0.822347 1.280660 -1.316655 12 6 0 1.412434 0.000705 0.277401 13 6 0 0.977878 -1.205704 -0.257211 14 1 0 1.804966 0.000400 1.279087 15 1 0 1.302304 -2.125000 0.198224 16 1 0 0.823565 -1.277931 -1.317839 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5901804 4.0333896 2.4712124 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7503358669 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\optimistation_chair_TS_attempt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000011 -0.000011 0.000414 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322089 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058121 0.000010369 -0.000004341 2 1 0.000020367 -0.000016328 0.000018093 3 1 -0.000001092 -0.000031267 -0.000003172 4 6 -0.000020584 0.000047283 -0.000005324 5 6 -0.000119791 -0.000060442 -0.000033750 6 1 -0.000009678 -0.000010919 0.000031606 7 1 0.000005312 0.000007308 -0.000005247 8 1 0.000064832 0.000022726 0.000036824 9 6 -0.000037762 -0.000025790 -0.000039455 10 1 0.000007717 -0.000027016 -0.000023428 11 1 0.000114633 0.000054534 0.000041220 12 6 -0.000012278 -0.000012271 0.000080922 13 6 -0.000019133 0.000004332 -0.000056556 14 1 -0.000019097 0.000013344 -0.000036370 15 1 -0.000000244 0.000002784 0.000011394 16 1 -0.000031323 0.000021354 -0.000012417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119791 RMS 0.000038610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000107834 RMS 0.000034495 Search for a saddle point. Step number 33 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 20 21 22 23 24 25 26 27 28 29 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15822 0.00715 0.01658 0.02159 0.02574 Eigenvalues --- 0.02638 0.02961 0.03833 0.04032 0.04413 Eigenvalues --- 0.05080 0.06001 0.07230 0.08643 0.08832 Eigenvalues --- 0.09382 0.11959 0.13562 0.13688 0.13875 Eigenvalues --- 0.14384 0.16314 0.17474 0.19488 0.21182 Eigenvalues --- 0.28980 0.33854 0.36537 0.37250 0.39214 Eigenvalues --- 0.39702 0.40158 0.40180 0.40257 0.40411 Eigenvalues --- 0.40501 0.41741 0.49172 0.54526 0.77911 Eigenvalues --- 0.86546 1.51453 Eigenvectors required to have negative eigenvalues: R3 R9 R13 D30 D11 1 0.25434 0.25200 0.24565 0.23635 -0.23160 R8 D22 R4 R12 A15 1 0.21747 -0.21286 -0.19232 -0.19066 -0.18671 RFO step: Lambda0=1.886268224D-08 Lambda=-5.71601320D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00077429 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03332 0.00001 0.00000 0.00002 0.00002 2.03333 R2 2.02994 0.00003 0.00000 0.00007 0.00007 2.03001 R3 2.62520 0.00008 0.00000 0.00019 0.00019 2.62539 R4 2.62521 0.00004 0.00000 0.00008 0.00008 2.62529 R5 2.03306 0.00000 0.00000 -0.00001 -0.00001 2.03305 R6 2.03336 0.00000 0.00000 -0.00001 -0.00001 2.03335 R7 2.03015 -0.00003 0.00000 -0.00012 -0.00012 2.03003 R8 4.52003 0.00000 0.00000 0.00084 0.00083 4.52086 R9 4.52089 -0.00004 0.00000 0.00065 0.00065 4.52155 R10 2.03335 0.00000 0.00000 -0.00002 -0.00002 2.03333 R11 2.02983 0.00005 0.00000 0.00022 0.00022 2.03005 R12 2.62534 -0.00008 0.00000 -0.00006 -0.00006 2.62528 R13 2.62534 -0.00003 0.00000 0.00001 0.00001 2.62535 R14 2.03306 0.00000 0.00000 -0.00001 -0.00001 2.03306 R15 2.03335 0.00000 0.00000 -0.00001 -0.00001 2.03334 R16 2.02999 0.00001 0.00000 -0.00002 -0.00002 2.02997 A1 1.98650 -0.00001 0.00000 -0.00006 -0.00006 1.98645 A2 2.07685 0.00004 0.00000 0.00024 0.00024 2.07710 A3 2.07481 0.00000 0.00000 -0.00007 -0.00007 2.07475 A4 2.10334 0.00000 0.00000 -0.00024 -0.00024 2.10310 A5 2.06273 0.00001 0.00000 0.00015 0.00015 2.06288 A6 2.06291 -0.00002 0.00000 0.00007 0.00007 2.06298 A7 2.07693 0.00000 0.00000 0.00006 0.00006 2.07699 A8 2.07518 0.00001 0.00000 -0.00037 -0.00037 2.07482 A9 1.58078 -0.00009 0.00000 -0.00108 -0.00108 1.57969 A10 1.98614 0.00000 0.00000 0.00017 0.00017 1.98632 A11 1.49193 0.00002 0.00000 0.00098 0.00098 1.49291 A12 2.14064 0.00005 0.00000 0.00050 0.00050 2.14114 A13 0.99601 -0.00003 0.00000 -0.00026 -0.00026 0.99575 A14 1.49236 0.00001 0.00000 0.00077 0.00077 1.49313 A15 2.14019 0.00002 0.00000 0.00044 0.00044 2.14063 A16 1.58050 -0.00005 0.00000 -0.00076 -0.00076 1.57974 A17 1.98585 0.00003 0.00000 0.00053 0.00053 1.98638 A18 2.07689 0.00000 0.00000 0.00020 0.00020 2.07709 A19 2.07568 -0.00003 0.00000 -0.00086 -0.00086 2.07482 A20 0.99637 -0.00004 0.00000 -0.00032 -0.00032 0.99605 A21 2.10377 -0.00011 0.00000 -0.00046 -0.00046 2.10331 A22 2.06273 0.00004 0.00000 0.00017 0.00017 2.06290 A23 2.06254 0.00006 0.00000 0.00021 0.00021 2.06276 A24 2.07684 0.00002 0.00000 0.00011 0.00011 2.07695 A25 2.07518 -0.00003 0.00000 -0.00019 -0.00019 2.07499 A26 1.98644 0.00002 0.00000 -0.00001 -0.00001 1.98642 D1 -3.10324 0.00004 0.00000 0.00029 0.00029 -3.10295 D2 -0.31551 0.00001 0.00000 0.00020 0.00020 -0.31531 D3 0.62477 0.00000 0.00000 0.00008 0.00008 0.62485 D4 -2.87069 -0.00003 0.00000 0.00000 0.00000 -2.87069 D5 3.10205 -0.00003 0.00000 0.00067 0.00067 3.10272 D6 -0.62592 0.00000 0.00000 0.00048 0.00048 -0.62544 D7 1.61590 -0.00001 0.00000 0.00015 0.00015 1.61605 D8 0.31435 -0.00001 0.00000 0.00074 0.00074 0.31509 D9 2.86958 0.00002 0.00000 0.00055 0.00055 2.87013 D10 -1.17179 0.00002 0.00000 0.00022 0.00022 -1.17157 D11 1.87407 -0.00007 0.00000 -0.00020 -0.00020 1.87387 D12 -1.82487 -0.00004 0.00000 -0.00040 -0.00040 -1.82527 D13 -0.07277 0.00001 0.00000 0.00129 0.00129 -0.07147 D14 -2.02740 0.00000 0.00000 -0.00180 -0.00180 -2.02920 D15 2.17800 -0.00001 0.00000 -0.00192 -0.00192 2.17608 D16 0.16261 -0.00003 0.00000 -0.00290 -0.00290 0.15970 D17 2.17779 0.00002 0.00000 -0.00165 -0.00165 2.17614 D18 0.16257 -0.00003 0.00000 -0.00291 -0.00291 0.15966 D19 -2.02765 0.00003 0.00000 -0.00141 -0.00141 -2.02905 D20 -0.07274 0.00002 0.00000 0.00131 0.00131 -0.07144 D21 -1.82493 -0.00004 0.00000 -0.00035 -0.00035 -1.82528 D22 1.87377 -0.00006 0.00000 -0.00022 -0.00022 1.87355 D23 1.61572 -0.00004 0.00000 0.00017 0.00017 1.61589 D24 -1.17212 0.00000 0.00000 0.00037 0.00037 -1.17174 D25 3.10220 -0.00005 0.00000 0.00063 0.00063 3.10283 D26 0.31436 -0.00001 0.00000 0.00083 0.00083 0.31519 D27 -0.62557 -0.00002 0.00000 0.00057 0.00057 -0.62500 D28 2.86978 0.00002 0.00000 0.00077 0.00077 2.87055 D29 -3.10240 0.00001 0.00000 -0.00005 -0.00005 -3.10244 D30 0.62512 0.00000 0.00000 0.00013 0.00013 0.62525 D31 -0.31452 -0.00004 0.00000 -0.00026 -0.00026 -0.31478 D32 -2.87019 -0.00005 0.00000 -0.00008 -0.00008 -2.87027 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.003391 0.001800 NO RMS Displacement 0.000774 0.001200 YES Predicted change in Energy=-2.764072D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.132274 1.189446 -1.858159 2 1 0 2.090798 1.676412 -1.901250 3 1 0 1.080087 0.282936 -2.432181 4 6 0 -0.012256 1.965483 -1.724152 5 6 0 -1.261605 1.367037 -1.619321 6 1 0 0.097634 2.977324 -1.375521 7 1 0 -2.128191 1.989471 -1.480093 8 1 0 -1.456489 0.471387 -2.179528 9 6 0 -1.146586 0.480815 0.192999 10 1 0 -2.105010 -0.006363 0.235932 11 1 0 -1.094747 1.387315 0.767104 12 6 0 -0.001919 -0.294939 0.059094 13 6 0 1.247453 0.303540 -0.045707 14 1 0 -0.111534 -1.306821 -0.289513 15 1 0 2.113998 -0.318904 -0.185108 16 1 0 1.442397 1.199304 0.514243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075993 0.000000 3 H 1.074237 1.801444 0.000000 4 C 1.389294 2.130202 2.127318 0.000000 5 C 2.412309 3.378432 2.705465 1.389245 0.000000 6 H 2.121303 2.437513 3.056382 1.075845 2.121319 7 H 3.378403 4.251500 3.756565 2.130100 1.076002 8 H 2.705657 3.756697 2.556084 2.127322 1.074244 9 C 3.146841 4.036829 3.448014 2.677016 2.020674 10 H 4.036729 5.000408 4.165017 3.479903 2.457544 11 H 3.448300 4.165499 4.023056 2.777124 2.392337 12 C 2.676873 3.479747 2.776891 2.879163 2.676948 13 C 2.020663 2.457447 2.392424 2.676957 3.146849 14 H 3.199853 4.043221 2.922039 3.574356 3.200089 15 H 2.457235 2.631913 2.545687 3.479660 4.036591 16 H 2.392607 2.546108 3.106833 2.777311 3.448457 6 7 8 9 10 6 H 0.000000 7 H 2.437435 0.000000 8 H 3.056378 1.801380 0.000000 9 C 3.200140 2.457403 2.392700 0.000000 10 H 4.043613 2.632230 2.546227 1.075994 0.000000 11 H 2.922454 2.545682 3.106834 1.074256 1.801420 12 C 3.574316 3.479750 2.777491 1.389240 2.130151 13 C 3.199939 4.036682 3.448574 2.412432 3.378516 14 H 4.424597 4.043505 2.922856 2.121271 2.437464 15 H 4.043257 5.000175 4.165411 3.378450 4.251469 16 H 2.922491 4.165434 4.023655 2.705966 3.757018 11 12 13 14 15 11 H 0.000000 12 C 2.127329 0.000000 13 C 2.705758 1.389277 0.000000 14 H 3.056389 1.075846 2.121213 0.000000 15 H 3.756851 2.130097 1.075997 2.437185 0.000000 16 H 2.556635 2.127432 1.074216 3.056367 1.801415 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976892 -1.206337 0.256830 2 1 0 -1.300578 -2.126053 -0.198266 3 1 0 -0.822593 -1.278021 1.317509 4 6 0 -1.412559 -0.000281 -0.277735 5 6 0 -0.977416 1.205972 0.256685 6 1 0 -1.804754 -0.000468 -1.279546 7 1 0 -1.301376 2.125447 -0.198722 8 1 0 -0.823646 1.278063 1.317420 9 6 0 0.976970 1.206417 -0.256640 10 1 0 1.300678 2.126001 0.198706 11 1 0 0.822731 1.278453 -1.317322 12 6 0 1.412534 0.000254 0.277630 13 6 0 0.977392 -1.206015 -0.256837 14 1 0 1.804781 0.000169 1.279422 15 1 0 1.301227 -2.125467 0.198694 16 1 0 0.823356 -1.278182 -1.317499 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906223 4.0330370 2.4713577 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7510261237 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\optimistation_chair_TS_attempt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000013 0.000235 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322395 A.U. after 8 cycles NFock= 8 Conv=0.67D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010307 0.000018655 0.000016162 2 1 -0.000000315 0.000001620 0.000011535 3 1 -0.000005084 -0.000007138 0.000008596 4 6 0.000041377 -0.000030639 -0.000022712 5 6 -0.000050479 0.000021498 -0.000010081 6 1 -0.000002627 -0.000009626 0.000025533 7 1 0.000002909 -0.000000144 0.000011217 8 1 0.000021015 -0.000023036 0.000032700 9 6 -0.000011223 0.000033794 0.000004047 10 1 0.000001307 -0.000003609 -0.000016994 11 1 0.000012039 -0.000003915 -0.000014793 12 6 0.000026780 -0.000006147 0.000024786 13 6 0.000005507 -0.000027298 -0.000043704 14 1 -0.000010599 0.000008831 -0.000025930 15 1 0.000000813 -0.000001403 0.000008883 16 1 -0.000021114 0.000028557 -0.000009244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050479 RMS 0.000019643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074494 RMS 0.000022981 Search for a saddle point. Step number 34 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15800 0.00626 0.01706 0.02177 0.02560 Eigenvalues --- 0.02746 0.02949 0.03800 0.04090 0.04627 Eigenvalues --- 0.05069 0.06199 0.07251 0.08654 0.08821 Eigenvalues --- 0.09360 0.12008 0.13563 0.13740 0.13856 Eigenvalues --- 0.14386 0.16314 0.17521 0.19390 0.21207 Eigenvalues --- 0.29049 0.33924 0.36549 0.37267 0.39212 Eigenvalues --- 0.39702 0.40160 0.40181 0.40261 0.40410 Eigenvalues --- 0.40496 0.41764 0.49201 0.54516 0.77977 Eigenvalues --- 0.86645 1.48412 Eigenvectors required to have negative eigenvalues: R3 D30 R13 R9 D11 1 0.25528 0.25055 0.24739 0.24439 -0.22995 R8 D22 R4 D23 R12 1 0.21616 -0.20644 -0.19084 -0.18906 -0.18825 RFO step: Lambda0=1.335592123D-09 Lambda=-7.24725402D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019915 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R2 2.03001 0.00000 0.00000 0.00000 0.00000 2.03001 R3 2.62539 -0.00002 0.00000 -0.00002 -0.00002 2.62536 R4 2.62529 0.00001 0.00000 0.00001 0.00001 2.62530 R5 2.03305 0.00000 0.00000 0.00000 0.00000 2.03305 R6 2.03335 0.00000 0.00000 -0.00001 -0.00001 2.03334 R7 2.03003 0.00001 0.00000 0.00002 0.00002 2.03005 R8 4.52086 -0.00003 0.00000 -0.00006 -0.00006 4.52081 R9 4.52155 -0.00004 0.00000 -0.00030 -0.00030 4.52124 R10 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R11 2.03005 0.00000 0.00000 -0.00001 -0.00001 2.03004 R12 2.62528 0.00000 0.00000 0.00005 0.00005 2.62533 R13 2.62535 -0.00001 0.00000 0.00001 0.00001 2.62536 R14 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R15 2.03334 0.00000 0.00000 0.00000 0.00000 2.03334 R16 2.02997 0.00002 0.00000 0.00002 0.00002 2.02999 A1 1.98645 0.00001 0.00000 0.00001 0.00001 1.98646 A2 2.07710 0.00000 0.00000 -0.00002 -0.00002 2.07708 A3 2.07475 0.00000 0.00000 -0.00007 -0.00007 2.07467 A4 2.10310 0.00000 0.00000 -0.00005 -0.00005 2.10305 A5 2.06288 0.00000 0.00000 0.00001 0.00001 2.06289 A6 2.06298 -0.00001 0.00000 -0.00004 -0.00004 2.06294 A7 2.07699 0.00001 0.00000 0.00012 0.00012 2.07711 A8 2.07482 0.00002 0.00000 -0.00013 -0.00013 2.07469 A9 1.57969 -0.00007 0.00000 -0.00021 -0.00021 1.57949 A10 1.98632 -0.00001 0.00000 0.00010 0.00010 1.98642 A11 1.49291 0.00002 0.00000 0.00015 0.00015 1.49307 A12 2.14114 0.00002 0.00000 -0.00005 -0.00005 2.14109 A13 0.99575 -0.00003 0.00000 0.00004 0.00004 0.99579 A14 1.49313 0.00001 0.00000 0.00016 0.00016 1.49329 A15 2.14063 0.00003 0.00000 0.00015 0.00015 2.14078 A16 1.57974 -0.00006 0.00000 -0.00021 -0.00021 1.57953 A17 1.98638 0.00000 0.00000 0.00004 0.00004 1.98643 A18 2.07709 0.00001 0.00000 0.00002 0.00002 2.07711 A19 2.07482 0.00001 0.00000 -0.00010 -0.00010 2.07472 A20 0.99605 -0.00003 0.00000 -0.00007 -0.00007 0.99598 A21 2.10331 -0.00003 0.00000 -0.00008 -0.00008 2.10323 A22 2.06290 0.00001 0.00000 -0.00004 -0.00004 2.06287 A23 2.06276 0.00001 0.00000 0.00004 0.00004 2.06279 A24 2.07695 0.00001 0.00000 0.00002 0.00002 2.07697 A25 2.07499 -0.00002 0.00000 -0.00008 -0.00008 2.07491 A26 1.98642 0.00001 0.00000 0.00001 0.00001 1.98643 D1 -3.10295 0.00002 0.00000 -0.00004 -0.00004 -3.10299 D2 -0.31531 -0.00001 0.00000 -0.00031 -0.00031 -0.31562 D3 0.62485 0.00001 0.00000 0.00010 0.00010 0.62495 D4 -2.87069 -0.00002 0.00000 -0.00017 -0.00017 -2.87086 D5 3.10272 -0.00004 0.00000 0.00010 0.00010 3.10281 D6 -0.62544 0.00000 0.00000 0.00030 0.00030 -0.62514 D7 1.61605 -0.00002 0.00000 0.00004 0.00004 1.61609 D8 0.31509 -0.00002 0.00000 0.00035 0.00035 0.31545 D9 2.87013 0.00002 0.00000 0.00055 0.00055 2.87068 D10 -1.17157 0.00001 0.00000 0.00030 0.00030 -1.17128 D11 1.87387 -0.00007 0.00000 -0.00018 -0.00018 1.87370 D12 -1.82527 -0.00003 0.00000 0.00002 0.00002 -1.82525 D13 -0.07147 0.00000 0.00000 0.00028 0.00028 -0.07120 D14 -2.02920 0.00002 0.00000 -0.00027 -0.00027 -2.02948 D15 2.17608 0.00000 0.00000 -0.00040 -0.00040 2.17567 D16 0.15970 0.00000 0.00000 -0.00062 -0.00062 0.15909 D17 2.17614 0.00001 0.00000 -0.00041 -0.00041 2.17573 D18 0.15966 0.00000 0.00000 -0.00060 -0.00060 0.15906 D19 -2.02905 0.00002 0.00000 -0.00038 -0.00038 -2.02943 D20 -0.07144 0.00000 0.00000 0.00026 0.00026 -0.07117 D21 -1.82528 -0.00003 0.00000 -0.00007 -0.00007 -1.82535 D22 1.87355 -0.00005 0.00000 -0.00001 -0.00001 1.87354 D23 1.61589 -0.00002 0.00000 0.00003 0.00003 1.61592 D24 -1.17174 0.00001 0.00000 0.00027 0.00027 -1.17147 D25 3.10283 -0.00004 0.00000 0.00010 0.00010 3.10292 D26 0.31519 -0.00002 0.00000 0.00034 0.00034 0.31553 D27 -0.62500 -0.00002 0.00000 0.00004 0.00004 -0.62497 D28 2.87055 0.00001 0.00000 0.00028 0.00028 2.87083 D29 -3.10244 0.00000 0.00000 -0.00002 -0.00002 -3.10246 D30 0.62525 -0.00001 0.00000 0.00008 0.00008 0.62533 D31 -0.31478 -0.00002 0.00000 -0.00027 -0.00027 -0.31505 D32 -2.87027 -0.00004 0.00000 -0.00018 -0.00018 -2.87045 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000606 0.001800 YES RMS Displacement 0.000199 0.001200 YES Predicted change in Energy=-3.556973D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(4,5) 1.3892 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0758 -DE/DX = 0.0 ! ! R6 R(5,7) 1.076 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0742 -DE/DX = 0.0 ! ! R8 R(5,11) 2.3923 -DE/DX = 0.0 ! ! R9 R(8,9) 2.3927 -DE/DX = 0.0 ! ! R10 R(9,10) 1.076 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0743 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3892 -DE/DX = 0.0 ! ! R13 R(12,13) 1.3893 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0758 -DE/DX = 0.0 ! ! R15 R(13,15) 1.076 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8152 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0089 -DE/DX = 0.0 ! ! A3 A(3,1,4) 118.8743 -DE/DX = 0.0 ! ! A4 A(1,4,5) 120.4988 -DE/DX = 0.0 ! ! A5 A(1,4,6) 118.1943 -DE/DX = 0.0 ! ! A6 A(5,4,6) 118.1998 -DE/DX = 0.0 ! ! A7 A(4,5,7) 119.0028 -DE/DX = 0.0 ! ! A8 A(4,5,8) 118.8783 -DE/DX = 0.0 ! ! A9 A(4,5,11) 90.5098 -DE/DX = -0.0001 ! ! A10 A(7,5,8) 113.8077 -DE/DX = 0.0 ! ! A11 A(7,5,11) 85.5376 -DE/DX = 0.0 ! ! A12 A(8,5,11) 122.6782 -DE/DX = 0.0 ! ! A13 A(5,8,9) 57.0522 -DE/DX = 0.0 ! ! A14 A(8,9,10) 85.5501 -DE/DX = 0.0 ! ! A15 A(8,9,11) 122.6489 -DE/DX = 0.0 ! ! A16 A(8,9,12) 90.5124 -DE/DX = -0.0001 ! ! A17 A(10,9,11) 113.8113 -DE/DX = 0.0 ! ! A18 A(10,9,12) 119.0085 -DE/DX = 0.0 ! ! A19 A(11,9,12) 118.8784 -DE/DX = 0.0 ! ! A20 A(5,11,9) 57.0697 -DE/DX = 0.0 ! ! A21 A(9,12,13) 120.5106 -DE/DX = 0.0 ! ! A22 A(9,12,14) 118.1957 -DE/DX = 0.0 ! ! A23 A(13,12,14) 118.1873 -DE/DX = 0.0 ! ! A24 A(12,13,15) 119.0002 -DE/DX = 0.0 ! ! A25 A(12,13,16) 118.888 -DE/DX = 0.0 ! ! A26 A(15,13,16) 113.8137 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -177.7861 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -18.0659 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 35.8014 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -164.4784 -DE/DX = 0.0 ! ! D5 D(1,4,5,7) 177.7726 -DE/DX = 0.0 ! ! D6 D(1,4,5,8) -35.8348 -DE/DX = 0.0 ! ! D7 D(1,4,5,11) 92.5929 -DE/DX = 0.0 ! ! D8 D(6,4,5,7) 18.0536 -DE/DX = 0.0 ! ! D9 D(6,4,5,8) 164.4461 -DE/DX = 0.0 ! ! D10 D(6,4,5,11) -67.1261 -DE/DX = 0.0 ! ! D11 D(4,5,8,9) 107.3651 -DE/DX = -0.0001 ! ! D12 D(7,5,8,9) -104.5805 -DE/DX = 0.0 ! ! D13 D(11,5,8,9) -4.0951 -DE/DX = 0.0 ! ! D14 D(4,5,11,9) -116.2649 -DE/DX = 0.0 ! ! D15 D(7,5,11,9) 124.6799 -DE/DX = 0.0 ! ! D16 D(8,5,11,9) 9.1504 -DE/DX = 0.0 ! ! D17 D(5,8,9,10) 124.6836 -DE/DX = 0.0 ! ! D18 D(5,8,9,11) 9.1478 -DE/DX = 0.0 ! ! D19 D(5,8,9,12) -116.2561 -DE/DX = 0.0 ! ! D20 D(8,9,11,5) -4.0929 -DE/DX = 0.0 ! ! D21 D(10,9,11,5) -104.5807 -DE/DX = 0.0 ! ! D22 D(12,9,11,5) 107.3465 -DE/DX = -0.0001 ! ! D23 D(8,9,12,13) 92.5836 -DE/DX = 0.0 ! ! D24 D(8,9,12,14) -67.136 -DE/DX = 0.0 ! ! D25 D(10,9,12,13) 177.7788 -DE/DX = 0.0 ! ! D26 D(10,9,12,14) 18.0591 -DE/DX = 0.0 ! ! D27 D(11,9,12,13) -35.8101 -DE/DX = 0.0 ! ! D28 D(11,9,12,14) 164.4702 -DE/DX = 0.0 ! ! D29 D(9,12,13,15) -177.7569 -DE/DX = 0.0 ! ! D30 D(9,12,13,16) 35.8243 -DE/DX = 0.0 ! ! D31 D(14,12,13,15) -18.0356 -DE/DX = 0.0 ! ! D32 D(14,12,13,16) -164.4543 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.132274 1.189446 -1.858159 2 1 0 2.090798 1.676412 -1.901250 3 1 0 1.080087 0.282936 -2.432181 4 6 0 -0.012256 1.965483 -1.724152 5 6 0 -1.261605 1.367037 -1.619321 6 1 0 0.097634 2.977324 -1.375521 7 1 0 -2.128191 1.989471 -1.480093 8 1 0 -1.456489 0.471387 -2.179528 9 6 0 -1.146586 0.480815 0.192999 10 1 0 -2.105010 -0.006363 0.235932 11 1 0 -1.094747 1.387315 0.767104 12 6 0 -0.001919 -0.294939 0.059094 13 6 0 1.247453 0.303540 -0.045707 14 1 0 -0.111534 -1.306821 -0.289513 15 1 0 2.113998 -0.318904 -0.185108 16 1 0 1.442397 1.199304 0.514243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075993 0.000000 3 H 1.074237 1.801444 0.000000 4 C 1.389294 2.130202 2.127318 0.000000 5 C 2.412309 3.378432 2.705465 1.389245 0.000000 6 H 2.121303 2.437513 3.056382 1.075845 2.121319 7 H 3.378403 4.251500 3.756565 2.130100 1.076002 8 H 2.705657 3.756697 2.556084 2.127322 1.074244 9 C 3.146841 4.036829 3.448014 2.677016 2.020674 10 H 4.036729 5.000408 4.165017 3.479903 2.457544 11 H 3.448300 4.165499 4.023056 2.777124 2.392337 12 C 2.676873 3.479747 2.776891 2.879163 2.676948 13 C 2.020663 2.457447 2.392424 2.676957 3.146849 14 H 3.199853 4.043221 2.922039 3.574356 3.200089 15 H 2.457235 2.631913 2.545687 3.479660 4.036591 16 H 2.392607 2.546108 3.106833 2.777311 3.448457 6 7 8 9 10 6 H 0.000000 7 H 2.437435 0.000000 8 H 3.056378 1.801380 0.000000 9 C 3.200140 2.457403 2.392700 0.000000 10 H 4.043613 2.632230 2.546227 1.075994 0.000000 11 H 2.922454 2.545682 3.106834 1.074256 1.801420 12 C 3.574316 3.479750 2.777491 1.389240 2.130151 13 C 3.199939 4.036682 3.448574 2.412432 3.378516 14 H 4.424597 4.043505 2.922856 2.121271 2.437464 15 H 4.043257 5.000175 4.165411 3.378450 4.251469 16 H 2.922491 4.165434 4.023655 2.705966 3.757018 11 12 13 14 15 11 H 0.000000 12 C 2.127329 0.000000 13 C 2.705758 1.389277 0.000000 14 H 3.056389 1.075846 2.121213 0.000000 15 H 3.756851 2.130097 1.075997 2.437185 0.000000 16 H 2.556635 2.127432 1.074216 3.056367 1.801415 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976892 -1.206337 0.256830 2 1 0 -1.300578 -2.126053 -0.198266 3 1 0 -0.822593 -1.278021 1.317509 4 6 0 -1.412559 -0.000281 -0.277735 5 6 0 -0.977416 1.205972 0.256685 6 1 0 -1.804754 -0.000468 -1.279546 7 1 0 -1.301376 2.125447 -0.198722 8 1 0 -0.823646 1.278063 1.317420 9 6 0 0.976970 1.206417 -0.256640 10 1 0 1.300678 2.126001 0.198706 11 1 0 0.822731 1.278453 -1.317322 12 6 0 1.412534 0.000254 0.277630 13 6 0 0.977392 -1.206015 -0.256837 14 1 0 1.804781 0.000169 1.279422 15 1 0 1.301227 -2.125467 0.198694 16 1 0 0.823356 -1.278182 -1.317499 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906223 4.0330370 2.4713577 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10051 -1.03225 -0.95519 -0.87204 Alpha occ. eigenvalues -- -0.76459 -0.74764 -0.65469 -0.63082 -0.60682 Alpha occ. eigenvalues -- -0.57223 -0.52884 -0.50794 -0.50754 -0.50298 Alpha occ. eigenvalues -- -0.47898 -0.33708 -0.28106 Alpha virt. eigenvalues -- 0.14416 0.20672 0.28001 0.28800 0.30972 Alpha virt. eigenvalues -- 0.32786 0.33096 0.34110 0.37756 0.38026 Alpha virt. eigenvalues -- 0.38457 0.38821 0.41867 0.53030 0.53983 Alpha virt. eigenvalues -- 0.57309 0.57357 0.87999 0.88840 0.89368 Alpha virt. eigenvalues -- 0.93602 0.97945 0.98266 1.06960 1.07131 Alpha virt. eigenvalues -- 1.07490 1.09169 1.12141 1.14691 1.20025 Alpha virt. eigenvalues -- 1.26118 1.28953 1.29581 1.31543 1.33176 Alpha virt. eigenvalues -- 1.34292 1.38375 1.40626 1.41955 1.43380 Alpha virt. eigenvalues -- 1.45969 1.48847 1.61270 1.62725 1.67677 Alpha virt. eigenvalues -- 1.77726 1.95828 2.00046 2.28238 2.30792 Alpha virt. eigenvalues -- 2.75386 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372981 0.387637 0.397084 0.438433 -0.112865 -0.042365 2 H 0.387637 0.471777 -0.024083 -0.044478 0.003385 -0.002377 3 H 0.397084 -0.024083 0.474397 -0.049732 0.000556 0.002274 4 C 0.438433 -0.044478 -0.049732 5.303744 0.438460 0.407691 5 C -0.112865 0.003385 0.000556 0.438460 5.372965 -0.042357 6 H -0.042365 -0.002377 0.002274 0.407691 -0.042357 0.468675 7 H 0.003387 -0.000062 -0.000042 -0.044495 0.387636 -0.002380 8 H 0.000550 -0.000042 0.001854 -0.049725 0.397087 0.002273 9 C -0.018441 0.000187 0.000461 -0.055768 0.093353 0.000218 10 H 0.000187 0.000000 -0.000011 0.001082 -0.010532 -0.000016 11 H 0.000460 -0.000011 -0.000005 -0.006385 -0.020997 0.000396 12 C -0.055781 0.001083 -0.006387 -0.052634 -0.055772 0.000009 13 C 0.093365 -0.010539 -0.020993 -0.055771 -0.018447 0.000215 14 H 0.000217 -0.000016 0.000397 0.000010 0.000216 0.000004 15 H -0.010543 -0.000292 -0.000561 0.001084 0.000187 -0.000016 16 H -0.020976 -0.000561 0.000957 -0.006384 0.000460 0.000396 7 8 9 10 11 12 1 C 0.003387 0.000550 -0.018441 0.000187 0.000460 -0.055781 2 H -0.000062 -0.000042 0.000187 0.000000 -0.000011 0.001083 3 H -0.000042 0.001854 0.000461 -0.000011 -0.000005 -0.006387 4 C -0.044495 -0.049725 -0.055768 0.001082 -0.006385 -0.052634 5 C 0.387636 0.397087 0.093353 -0.010532 -0.020997 -0.055772 6 H -0.002380 0.002273 0.000218 -0.000016 0.000396 0.000009 7 H 0.471822 -0.024094 -0.010538 -0.000291 -0.000562 0.001083 8 H -0.024094 0.474395 -0.020974 -0.000561 0.000957 -0.006383 9 C -0.010538 -0.020974 5.372926 0.387640 0.397086 0.438437 10 H -0.000291 -0.000561 0.387640 0.471784 -0.024088 -0.044485 11 H -0.000562 0.000957 0.397086 -0.024088 0.474402 -0.049730 12 C 0.001083 -0.006383 0.438437 -0.044485 -0.049730 5.303717 13 C 0.000187 0.000460 -0.112818 0.003384 0.000556 0.438455 14 H -0.000016 0.000396 -0.042366 -0.002379 0.002274 0.407695 15 H 0.000000 -0.000011 0.003386 -0.000062 -0.000042 -0.044501 16 H -0.000011 -0.000005 0.000555 -0.000042 0.001852 -0.049706 13 14 15 16 1 C 0.093365 0.000217 -0.010543 -0.020976 2 H -0.010539 -0.000016 -0.000292 -0.000561 3 H -0.020993 0.000397 -0.000561 0.000957 4 C -0.055771 0.000010 0.001084 -0.006384 5 C -0.018447 0.000216 0.000187 0.000460 6 H 0.000215 0.000004 -0.000016 0.000396 7 H 0.000187 -0.000016 0.000000 -0.000011 8 H 0.000460 0.000396 -0.000011 -0.000005 9 C -0.112818 -0.042366 0.003386 0.000555 10 H 0.003384 -0.002379 -0.000062 -0.000042 11 H 0.000556 0.002274 -0.000042 0.001852 12 C 0.438455 0.407695 -0.044501 -0.049706 13 C 5.372970 -0.042376 0.387633 0.397082 14 H -0.042376 0.468690 -0.002380 0.002273 15 H 0.387633 -0.002380 0.471811 -0.024087 16 H 0.397082 0.002273 -0.024087 0.474357 Mulliken charges: 1 1 C -0.433332 2 H 0.218394 3 H 0.223835 4 C -0.225131 5 C -0.433338 6 H 0.207359 7 H 0.218377 8 H 0.223822 9 C -0.433343 10 H 0.218389 11 H 0.223836 12 C -0.225102 13 C -0.433362 14 H 0.207361 15 H 0.218395 16 H 0.223839 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008897 4 C -0.017772 5 C 0.008861 9 C 0.008883 12 C -0.017741 13 C 0.008872 Electronic spatial extent (au): = 569.9386 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0003 Z= 0.0001 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3698 YY= -35.6428 ZZ= -36.8766 XY= -0.0012 XZ= 2.0252 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4068 YY= 3.3203 ZZ= 2.0865 XY= -0.0012 XZ= 2.0252 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0010 ZZZ= -0.0001 XYY= -0.0003 XXY= 0.0004 XXZ= 0.0008 XZZ= -0.0006 YZZ= -0.0002 YYZ= 0.0000 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6887 YYYY= -308.2391 ZZZZ= -86.4936 XXXY= -0.0077 XXXZ= 13.2471 YYYX= 0.0028 YYYZ= 0.0021 ZZZX= 2.6514 ZZZY= 0.0023 XXYY= -111.4904 XXZZ= -73.4665 YYZZ= -68.8229 XXYZ= 0.0024 YYXZ= 4.0215 ZZXY= -0.0036 N-N= 2.317510261237D+02 E-N=-1.001842803257D+03 KE= 2.312263644887D+02 1|1| IMPERIAL COLLEGE-CHWS-292|FTS|RHF|3-21G|C6H10|JL8913|02-Feb-2016| 0||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity||Optimisa tion of chair transition state attempt 1||0,1|C,1.1322735919,1.1894462 309,-1.8581591238|H,2.0907981929,1.6764118032,-1.9012499817|H,1.080086 9291,0.2829359711,-2.432180991|C,-0.01225551,1.9654829815,-1.724151980 8|C,-1.2616050118,1.3670374709,-1.6193210992|H,0.0976338254,2.97732429 46,-1.3755205636|H,-2.1281913416,1.9894708994,-1.4800934139|H,-1.45648 89688,0.4713870272,-2.179527666|C,-1.1465859711,0.4808150612,0.1929991 39|H,-2.1050099046,-0.0063629673,0.2359320624|H,-1.0947466061,1.387314 8402,0.7671036896|C,-0.001918595,-0.2949393399,0.0590936807|C,1.247452 9141,0.3035399631,-0.0457070881|H,-0.1115335635,-1.3068206363,-0.28951 25679|H,2.1139982352,-0.3189039863,-0.1851077639|H,1.4423965138,1.1993 035364,0.5142431683||Version=EM64W-G09RevD.01|State=1-A|HF=-231.619322 4|RMSD=6.704e-009|RMSF=1.964e-005|Dipole=0.0001069,-0.0000292,-0.00005 3|Quadrupole=2.440543,0.6713843,-3.1119273,0.1193279,-0.3693932,2.5298 66|PG=C01 [X(C6H10)]||@ GOD GAVE US TWO ENDS... ONE TO SIT ON... AND THE OTHER TO THINK WITH... YOUR SUCCESS DEPENDS UPON WHICH END YOU USE THE MOST... IT'S A CASE OF HEADS YOU WIN TAILS YOU LOSE. SOURCE UNKNOWN(IT'S JUST AS WELL.) Job cpu time: 0 days 0 hours 1 minutes 20.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 02 16:50:10 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\optimistation_chair_TS_attempt_1.chk" ------------------------------------------------ Optimisation of chair transition state attempt 1 ------------------------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.1322735919,1.1894462309,-1.8581591238 H,0,2.0907981929,1.6764118032,-1.9012499817 H,0,1.0800869291,0.2829359711,-2.432180991 C,0,-0.01225551,1.9654829815,-1.7241519808 C,0,-1.2616050118,1.3670374709,-1.6193210992 H,0,0.0976338254,2.9773242946,-1.3755205636 H,0,-2.1281913416,1.9894708994,-1.4800934139 H,0,-1.4564889688,0.4713870272,-2.179527666 C,0,-1.1465859711,0.4808150612,0.192999139 H,0,-2.1050099046,-0.0063629673,0.2359320624 H,0,-1.0947466061,1.3873148402,0.7671036896 C,0,-0.001918595,-0.2949393399,0.0590936807 C,0,1.2474529141,0.3035399631,-0.0457070881 H,0,-0.1115335635,-1.3068206363,-0.2895125679 H,0,2.1139982352,-0.3189039863,-0.1851077639 H,0,1.4423965138,1.1993035364,0.5142431683 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0742 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.3892 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.0758 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.076 calculate D2E/DX2 analytically ! ! R7 R(5,8) 1.0742 calculate D2E/DX2 analytically ! ! R8 R(5,11) 2.3923 calculate D2E/DX2 analytically ! ! R9 R(8,9) 2.3927 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0743 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.3892 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.3893 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.0758 calculate D2E/DX2 analytically ! ! R15 R(13,15) 1.076 calculate D2E/DX2 analytically ! ! R16 R(13,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8152 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.0089 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 118.8743 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 120.4988 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 118.1943 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 118.1998 calculate D2E/DX2 analytically ! ! A7 A(4,5,7) 119.0028 calculate D2E/DX2 analytically ! ! A8 A(4,5,8) 118.8783 calculate D2E/DX2 analytically ! ! A9 A(4,5,11) 90.5098 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 113.8077 calculate D2E/DX2 analytically ! ! A11 A(7,5,11) 85.5376 calculate D2E/DX2 analytically ! ! A12 A(8,5,11) 122.6782 calculate D2E/DX2 analytically ! ! A13 A(5,8,9) 57.0522 calculate D2E/DX2 analytically ! ! A14 A(8,9,10) 85.5501 calculate D2E/DX2 analytically ! ! A15 A(8,9,11) 122.6489 calculate D2E/DX2 analytically ! ! A16 A(8,9,12) 90.5124 calculate D2E/DX2 analytically ! ! A17 A(10,9,11) 113.8113 calculate D2E/DX2 analytically ! ! A18 A(10,9,12) 119.0085 calculate D2E/DX2 analytically ! ! A19 A(11,9,12) 118.8784 calculate D2E/DX2 analytically ! ! A20 A(5,11,9) 57.0697 calculate D2E/DX2 analytically ! ! A21 A(9,12,13) 120.5106 calculate D2E/DX2 analytically ! ! A22 A(9,12,14) 118.1957 calculate D2E/DX2 analytically ! ! A23 A(13,12,14) 118.1873 calculate D2E/DX2 analytically ! ! A24 A(12,13,15) 119.0002 calculate D2E/DX2 analytically ! ! A25 A(12,13,16) 118.888 calculate D2E/DX2 analytically ! ! A26 A(15,13,16) 113.8137 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -177.7861 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -18.0659 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 35.8014 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -164.4784 calculate D2E/DX2 analytically ! ! D5 D(1,4,5,7) 177.7726 calculate D2E/DX2 analytically ! ! D6 D(1,4,5,8) -35.8348 calculate D2E/DX2 analytically ! ! D7 D(1,4,5,11) 92.5929 calculate D2E/DX2 analytically ! ! D8 D(6,4,5,7) 18.0536 calculate D2E/DX2 analytically ! ! D9 D(6,4,5,8) 164.4461 calculate D2E/DX2 analytically ! ! D10 D(6,4,5,11) -67.1261 calculate D2E/DX2 analytically ! ! D11 D(4,5,8,9) 107.3651 calculate D2E/DX2 analytically ! ! D12 D(7,5,8,9) -104.5805 calculate D2E/DX2 analytically ! ! D13 D(11,5,8,9) -4.0951 calculate D2E/DX2 analytically ! ! D14 D(4,5,11,9) -116.2649 calculate D2E/DX2 analytically ! ! D15 D(7,5,11,9) 124.6799 calculate D2E/DX2 analytically ! ! D16 D(8,5,11,9) 9.1504 calculate D2E/DX2 analytically ! ! D17 D(5,8,9,10) 124.6836 calculate D2E/DX2 analytically ! ! D18 D(5,8,9,11) 9.1478 calculate D2E/DX2 analytically ! ! D19 D(5,8,9,12) -116.2561 calculate D2E/DX2 analytically ! ! D20 D(8,9,11,5) -4.0929 calculate D2E/DX2 analytically ! ! D21 D(10,9,11,5) -104.5807 calculate D2E/DX2 analytically ! ! D22 D(12,9,11,5) 107.3465 calculate D2E/DX2 analytically ! ! D23 D(8,9,12,13) 92.5836 calculate D2E/DX2 analytically ! ! D24 D(8,9,12,14) -67.136 calculate D2E/DX2 analytically ! ! D25 D(10,9,12,13) 177.7788 calculate D2E/DX2 analytically ! ! D26 D(10,9,12,14) 18.0591 calculate D2E/DX2 analytically ! ! D27 D(11,9,12,13) -35.8101 calculate D2E/DX2 analytically ! ! D28 D(11,9,12,14) 164.4702 calculate D2E/DX2 analytically ! ! D29 D(9,12,13,15) -177.7569 calculate D2E/DX2 analytically ! ! D30 D(9,12,13,16) 35.8243 calculate D2E/DX2 analytically ! ! D31 D(14,12,13,15) -18.0356 calculate D2E/DX2 analytically ! ! D32 D(14,12,13,16) -164.4543 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.132274 1.189446 -1.858159 2 1 0 2.090798 1.676412 -1.901250 3 1 0 1.080087 0.282936 -2.432181 4 6 0 -0.012256 1.965483 -1.724152 5 6 0 -1.261605 1.367037 -1.619321 6 1 0 0.097634 2.977324 -1.375521 7 1 0 -2.128191 1.989471 -1.480093 8 1 0 -1.456489 0.471387 -2.179528 9 6 0 -1.146586 0.480815 0.192999 10 1 0 -2.105010 -0.006363 0.235932 11 1 0 -1.094747 1.387315 0.767104 12 6 0 -0.001919 -0.294939 0.059094 13 6 0 1.247453 0.303540 -0.045707 14 1 0 -0.111534 -1.306821 -0.289513 15 1 0 2.113998 -0.318904 -0.185108 16 1 0 1.442397 1.199304 0.514243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075993 0.000000 3 H 1.074237 1.801444 0.000000 4 C 1.389294 2.130202 2.127318 0.000000 5 C 2.412309 3.378432 2.705465 1.389245 0.000000 6 H 2.121303 2.437513 3.056382 1.075845 2.121319 7 H 3.378403 4.251500 3.756565 2.130100 1.076002 8 H 2.705657 3.756697 2.556084 2.127322 1.074244 9 C 3.146841 4.036829 3.448014 2.677016 2.020674 10 H 4.036729 5.000408 4.165017 3.479903 2.457544 11 H 3.448300 4.165499 4.023056 2.777124 2.392337 12 C 2.676873 3.479747 2.776891 2.879163 2.676948 13 C 2.020663 2.457447 2.392424 2.676957 3.146849 14 H 3.199853 4.043221 2.922039 3.574356 3.200089 15 H 2.457235 2.631913 2.545687 3.479660 4.036591 16 H 2.392607 2.546108 3.106833 2.777311 3.448457 6 7 8 9 10 6 H 0.000000 7 H 2.437435 0.000000 8 H 3.056378 1.801380 0.000000 9 C 3.200140 2.457403 2.392700 0.000000 10 H 4.043613 2.632230 2.546227 1.075994 0.000000 11 H 2.922454 2.545682 3.106834 1.074256 1.801420 12 C 3.574316 3.479750 2.777491 1.389240 2.130151 13 C 3.199939 4.036682 3.448574 2.412432 3.378516 14 H 4.424597 4.043505 2.922856 2.121271 2.437464 15 H 4.043257 5.000175 4.165411 3.378450 4.251469 16 H 2.922491 4.165434 4.023655 2.705966 3.757018 11 12 13 14 15 11 H 0.000000 12 C 2.127329 0.000000 13 C 2.705758 1.389277 0.000000 14 H 3.056389 1.075846 2.121213 0.000000 15 H 3.756851 2.130097 1.075997 2.437185 0.000000 16 H 2.556635 2.127432 1.074216 3.056367 1.801415 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976892 -1.206337 0.256830 2 1 0 -1.300578 -2.126053 -0.198266 3 1 0 -0.822593 -1.278021 1.317509 4 6 0 -1.412559 -0.000281 -0.277735 5 6 0 -0.977416 1.205972 0.256685 6 1 0 -1.804754 -0.000468 -1.279546 7 1 0 -1.301376 2.125447 -0.198722 8 1 0 -0.823646 1.278063 1.317420 9 6 0 0.976970 1.206417 -0.256640 10 1 0 1.300678 2.126001 0.198706 11 1 0 0.822731 1.278453 -1.317322 12 6 0 1.412534 0.000254 0.277630 13 6 0 0.977392 -1.206015 -0.256837 14 1 0 1.804781 0.000169 1.279422 15 1 0 1.301227 -2.125467 0.198694 16 1 0 0.823356 -1.278182 -1.317499 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906223 4.0330370 2.4713577 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7510261237 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\optimistation_chair_TS_attempt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322395 A.U. after 1 cycles NFock= 1 Conv=0.17D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.14D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.75D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.65D-08 6.67D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.05D-10 5.48D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.18D-12 6.87D-07. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 3.78D-13 1.38D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-14 3.79D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 31 with 3 vectors. 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. 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. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 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 canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-02 1.03D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-03 1.45D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.17D-05 8.34D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.22D-10 6.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-12 3.91D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.87D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 301 with 51 vectors. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10051 -1.03225 -0.95519 -0.87204 Alpha occ. eigenvalues -- -0.76459 -0.74764 -0.65469 -0.63082 -0.60682 Alpha occ. eigenvalues -- -0.57223 -0.52884 -0.50794 -0.50754 -0.50298 Alpha occ. eigenvalues -- -0.47898 -0.33708 -0.28106 Alpha virt. eigenvalues -- 0.14416 0.20672 0.28001 0.28800 0.30972 Alpha virt. eigenvalues -- 0.32786 0.33096 0.34110 0.37756 0.38026 Alpha virt. eigenvalues -- 0.38457 0.38821 0.41867 0.53030 0.53983 Alpha virt. eigenvalues -- 0.57309 0.57357 0.87999 0.88840 0.89368 Alpha virt. eigenvalues -- 0.93602 0.97945 0.98266 1.06960 1.07131 Alpha virt. eigenvalues -- 1.07490 1.09169 1.12141 1.14691 1.20025 Alpha virt. eigenvalues -- 1.26118 1.28953 1.29581 1.31543 1.33176 Alpha virt. eigenvalues -- 1.34292 1.38375 1.40626 1.41955 1.43380 Alpha virt. eigenvalues -- 1.45969 1.48847 1.61270 1.62725 1.67677 Alpha virt. eigenvalues -- 1.77726 1.95828 2.00046 2.28238 2.30792 Alpha virt. eigenvalues -- 2.75386 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372981 0.387637 0.397084 0.438433 -0.112865 -0.042365 2 H 0.387637 0.471777 -0.024083 -0.044478 0.003385 -0.002377 3 H 0.397084 -0.024083 0.474397 -0.049732 0.000556 0.002274 4 C 0.438433 -0.044478 -0.049732 5.303744 0.438460 0.407691 5 C -0.112865 0.003385 0.000556 0.438460 5.372965 -0.042357 6 H -0.042365 -0.002377 0.002274 0.407691 -0.042357 0.468675 7 H 0.003387 -0.000062 -0.000042 -0.044495 0.387636 -0.002380 8 H 0.000550 -0.000042 0.001854 -0.049725 0.397087 0.002273 9 C -0.018441 0.000187 0.000461 -0.055768 0.093353 0.000218 10 H 0.000187 0.000000 -0.000011 0.001082 -0.010532 -0.000016 11 H 0.000460 -0.000011 -0.000005 -0.006385 -0.020997 0.000396 12 C -0.055781 0.001083 -0.006387 -0.052634 -0.055772 0.000009 13 C 0.093365 -0.010539 -0.020993 -0.055771 -0.018447 0.000215 14 H 0.000217 -0.000016 0.000397 0.000010 0.000216 0.000004 15 H -0.010543 -0.000292 -0.000561 0.001084 0.000187 -0.000016 16 H -0.020976 -0.000561 0.000957 -0.006384 0.000460 0.000396 7 8 9 10 11 12 1 C 0.003387 0.000550 -0.018441 0.000187 0.000460 -0.055781 2 H -0.000062 -0.000042 0.000187 0.000000 -0.000011 0.001083 3 H -0.000042 0.001854 0.000461 -0.000011 -0.000005 -0.006387 4 C -0.044495 -0.049725 -0.055768 0.001082 -0.006385 -0.052634 5 C 0.387636 0.397087 0.093353 -0.010532 -0.020997 -0.055772 6 H -0.002380 0.002273 0.000218 -0.000016 0.000396 0.000009 7 H 0.471822 -0.024094 -0.010538 -0.000291 -0.000562 0.001083 8 H -0.024094 0.474395 -0.020974 -0.000561 0.000957 -0.006383 9 C -0.010538 -0.020974 5.372926 0.387640 0.397086 0.438437 10 H -0.000291 -0.000561 0.387640 0.471784 -0.024088 -0.044485 11 H -0.000562 0.000957 0.397086 -0.024088 0.474402 -0.049730 12 C 0.001083 -0.006383 0.438437 -0.044485 -0.049730 5.303717 13 C 0.000187 0.000460 -0.112818 0.003384 0.000556 0.438455 14 H -0.000016 0.000396 -0.042366 -0.002379 0.002274 0.407695 15 H 0.000000 -0.000011 0.003386 -0.000062 -0.000042 -0.044501 16 H -0.000011 -0.000005 0.000555 -0.000042 0.001852 -0.049706 13 14 15 16 1 C 0.093365 0.000217 -0.010543 -0.020976 2 H -0.010539 -0.000016 -0.000292 -0.000561 3 H -0.020993 0.000397 -0.000561 0.000957 4 C -0.055771 0.000010 0.001084 -0.006384 5 C -0.018447 0.000216 0.000187 0.000460 6 H 0.000215 0.000004 -0.000016 0.000396 7 H 0.000187 -0.000016 0.000000 -0.000011 8 H 0.000460 0.000396 -0.000011 -0.000005 9 C -0.112818 -0.042366 0.003386 0.000555 10 H 0.003384 -0.002379 -0.000062 -0.000042 11 H 0.000556 0.002274 -0.000042 0.001852 12 C 0.438455 0.407695 -0.044501 -0.049706 13 C 5.372970 -0.042376 0.387633 0.397082 14 H -0.042376 0.468690 -0.002380 0.002273 15 H 0.387633 -0.002380 0.471811 -0.024087 16 H 0.397082 0.002273 -0.024087 0.474357 Mulliken charges: 1 1 C -0.433332 2 H 0.218394 3 H 0.223835 4 C -0.225131 5 C -0.433338 6 H 0.207359 7 H 0.218377 8 H 0.223822 9 C -0.433343 10 H 0.218389 11 H 0.223836 12 C -0.225102 13 C -0.433362 14 H 0.207361 15 H 0.218395 16 H 0.223839 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008897 4 C -0.017772 5 C 0.008861 9 C 0.008883 12 C -0.017741 13 C 0.008872 APT charges: 1 1 C 0.084278 2 H 0.017987 3 H -0.009734 4 C -0.212435 5 C 0.084244 6 H 0.027455 7 H 0.017958 8 H -0.009742 9 C 0.084239 10 H 0.017985 11 H -0.009728 12 C -0.212375 13 C 0.084172 14 H 0.027434 15 H 0.017977 16 H -0.009715 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092531 4 C -0.184980 5 C 0.092460 9 C 0.092496 12 C -0.184941 13 C 0.092435 Electronic spatial extent (au): = 569.9386 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0003 Z= 0.0001 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3698 YY= -35.6428 ZZ= -36.8766 XY= -0.0012 XZ= 2.0252 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4068 YY= 3.3203 ZZ= 2.0865 XY= -0.0012 XZ= 2.0252 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0010 ZZZ= -0.0001 XYY= -0.0003 XXY= 0.0004 XXZ= 0.0008 XZZ= -0.0006 YZZ= -0.0002 YYZ= 0.0000 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6887 YYYY= -308.2391 ZZZZ= -86.4936 XXXY= -0.0077 XXXZ= 13.2471 YYYX= 0.0028 YYYZ= 0.0021 ZZZX= 2.6514 ZZZY= 0.0023 XXYY= -111.4904 XXZZ= -73.4665 YYZZ= -68.8229 XXYZ= 0.0024 YYXZ= 4.0215 ZZXY= -0.0036 N-N= 2.317510261237D+02 E-N=-1.001842802830D+03 KE= 2.312263643462D+02 Exact polarizability: 64.166 -0.002 70.946 5.800 0.001 49.763 Approx polarizability: 63.865 -0.001 69.197 7.397 0.002 45.874 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.9372 -0.1781 -0.0009 -0.0005 -0.0004 3.7986 Low frequencies --- 4.3828 209.5389 395.8163 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0383251 2.5573706 0.4523888 Diagonal vibrational hyperpolarizability: 0.0090975 -0.0097915 -0.0018790 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.9372 209.5389 395.8163 Red. masses -- 9.8838 2.2190 6.7662 Frc consts -- 3.8959 0.0574 0.6246 IR Inten -- 5.8435 1.5750 0.0000 Raman Activ -- 0.0000 0.0000 16.9337 Depolar (P) -- 0.3876 0.4990 0.3833 Depolar (U) -- 0.5587 0.6658 0.5541 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.07 -0.06 0.04 0.03 0.15 0.33 0.00 -0.04 2 1 0.00 0.02 0.04 0.02 -0.05 0.33 0.25 0.01 -0.02 3 1 -0.20 -0.05 0.05 0.16 0.20 0.15 0.16 -0.02 -0.01 4 6 0.00 0.13 0.00 0.00 -0.06 0.00 0.20 0.00 -0.01 5 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 0.33 0.00 -0.04 6 1 0.00 0.05 0.00 0.00 -0.21 0.00 0.26 0.00 -0.04 7 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 0.25 -0.01 -0.02 8 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 0.16 0.02 -0.01 9 6 0.43 -0.07 -0.06 0.04 0.03 0.15 -0.33 0.00 0.04 10 1 0.00 0.02 0.04 0.02 -0.05 0.33 -0.25 -0.01 0.02 11 1 -0.20 -0.05 0.05 0.16 0.20 0.15 -0.16 0.02 0.01 12 6 0.00 0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 0.01 13 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 -0.33 0.00 0.04 14 1 0.00 0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 0.03 15 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 -0.25 0.01 0.02 16 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 -0.16 -0.02 0.01 4 5 6 A A A Frequencies -- 419.1577 421.9891 497.0196 Red. masses -- 4.3762 1.9978 1.8038 Frc consts -- 0.4530 0.2096 0.2625 IR Inten -- 0.0001 6.3539 0.0000 Raman Activ -- 17.2283 0.0002 3.8880 Depolar (P) -- 0.7500 0.7371 0.5424 Depolar (U) -- 0.8571 0.8487 0.7033 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 2 1 0.16 0.14 0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 3 1 0.25 0.23 -0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 4 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 5 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 6 1 0.00 0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 7 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 8 1 -0.26 0.23 0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 9 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 10 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 11 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 12 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 13 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 14 1 0.00 -0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 15 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 16 1 0.25 -0.23 -0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 7 8 9 A A A Frequencies -- 528.0313 574.7189 876.1422 Red. masses -- 1.5773 2.6368 1.6030 Frc consts -- 0.2591 0.5131 0.7250 IR Inten -- 1.2939 0.0000 171.5249 Raman Activ -- 0.0000 36.1906 0.0000 Depolar (P) -- 0.6009 0.7495 0.3242 Depolar (U) -- 0.7507 0.8568 0.4897 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.07 0.00 -0.06 -0.05 0.09 0.04 0.02 0.01 2 1 0.00 -0.03 0.24 -0.06 0.01 -0.02 0.36 -0.03 -0.11 3 1 0.19 0.27 -0.01 -0.11 -0.11 0.09 -0.14 -0.03 0.03 4 6 -0.10 0.00 -0.05 0.22 0.00 0.02 -0.15 0.00 0.02 5 6 0.05 -0.07 0.00 -0.06 0.05 0.09 0.04 -0.02 0.01 6 1 -0.36 0.00 0.06 0.58 0.00 -0.13 0.33 0.00 -0.18 7 1 0.00 0.03 0.24 -0.06 -0.01 -0.02 0.36 0.03 -0.11 8 1 0.19 -0.27 -0.01 -0.11 0.11 0.09 -0.14 0.03 0.03 9 6 0.05 0.07 0.00 0.06 0.05 -0.09 0.04 0.02 0.01 10 1 0.00 -0.03 0.24 0.06 -0.01 0.02 0.36 -0.03 -0.11 11 1 0.19 0.27 -0.01 0.11 0.11 -0.09 -0.14 -0.03 0.03 12 6 -0.10 0.00 -0.05 -0.22 0.00 -0.02 -0.15 0.00 0.02 13 6 0.05 -0.07 0.00 0.06 -0.05 -0.09 0.04 -0.02 0.01 14 1 -0.36 0.00 0.06 -0.58 0.00 0.13 0.33 0.00 -0.18 15 1 0.00 0.03 0.24 0.06 0.01 0.02 0.36 0.03 -0.11 16 1 0.19 -0.27 -0.01 0.11 -0.11 -0.09 -0.14 0.03 0.03 10 11 12 A A A Frequencies -- 876.5469 905.2097 909.5454 Red. masses -- 1.3912 1.1816 1.1447 Frc consts -- 0.6298 0.5704 0.5579 IR Inten -- 0.0000 30.2161 0.0001 Raman Activ -- 9.7541 0.0000 0.7389 Depolar (P) -- 0.7225 0.5125 0.7500 Depolar (U) -- 0.8389 0.6777 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.02 -0.02 -0.04 0.01 0.02 0.03 0.04 2 1 -0.31 -0.02 0.16 -0.42 0.02 0.17 0.21 0.11 -0.25 3 1 0.14 0.06 -0.04 -0.18 0.03 0.05 -0.29 -0.20 0.07 4 6 0.11 0.00 -0.05 0.00 0.06 0.00 0.00 0.02 0.00 5 6 -0.01 0.04 -0.02 0.02 -0.04 -0.01 -0.02 0.03 -0.04 6 1 -0.42 0.00 0.16 0.00 0.11 0.00 0.00 -0.06 0.00 7 1 -0.31 0.02 0.16 0.42 0.02 -0.17 -0.21 0.11 0.25 8 1 0.14 -0.06 -0.04 0.18 0.03 -0.05 0.29 -0.20 -0.07 9 6 0.01 0.04 0.02 -0.02 -0.04 0.01 -0.02 -0.03 -0.04 10 1 0.31 0.02 -0.16 -0.42 0.02 0.17 -0.21 -0.11 0.26 11 1 -0.14 -0.06 0.04 -0.18 0.03 0.05 0.29 0.20 -0.07 12 6 -0.11 0.00 0.05 0.00 0.06 0.00 0.00 -0.02 0.00 13 6 0.01 -0.04 0.02 0.02 -0.04 -0.01 0.02 -0.03 0.04 14 1 0.42 0.00 -0.16 0.00 0.11 0.00 0.00 0.06 0.00 15 1 0.31 -0.02 -0.16 0.42 0.02 -0.17 0.21 -0.11 -0.26 16 1 -0.14 0.06 0.04 0.18 0.03 -0.05 -0.29 0.20 0.07 13 14 15 A A A Frequencies -- 1019.0591 1087.1948 1097.0881 Red. masses -- 1.2973 1.9467 1.2730 Frc consts -- 0.7938 1.3557 0.9027 IR Inten -- 3.4975 0.0001 38.4564 Raman Activ -- 0.0000 36.3366 0.0001 Depolar (P) -- 0.7116 0.1281 0.1065 Depolar (U) -- 0.8315 0.2272 0.1925 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.08 0.03 -0.12 -0.02 0.01 0.06 0.02 2 1 0.02 0.15 -0.23 -0.14 -0.22 0.28 0.11 0.14 -0.20 3 1 -0.24 -0.29 0.10 -0.02 0.09 0.01 -0.25 -0.08 0.05 4 6 0.00 0.02 0.00 -0.10 0.00 0.00 0.04 0.00 -0.03 5 6 0.00 0.01 -0.08 0.03 0.12 -0.02 0.01 -0.06 0.02 6 1 0.00 -0.20 0.00 0.33 0.00 -0.19 -0.42 0.00 0.16 7 1 -0.02 0.15 0.23 -0.14 0.22 0.28 0.12 -0.14 -0.20 8 1 0.24 -0.29 -0.10 -0.02 -0.09 0.01 -0.25 0.08 0.05 9 6 0.00 0.01 0.08 -0.03 0.12 0.02 0.01 0.06 0.02 10 1 0.02 0.15 -0.23 0.14 0.22 -0.28 0.12 0.14 -0.20 11 1 -0.24 -0.29 0.10 0.03 -0.09 -0.01 -0.24 -0.08 0.05 12 6 0.00 0.02 0.00 0.10 0.00 0.00 0.04 0.00 -0.03 13 6 0.00 0.01 -0.08 -0.03 -0.12 0.02 0.01 -0.06 0.02 14 1 0.00 -0.20 0.00 -0.33 0.00 0.19 -0.42 0.00 0.16 15 1 -0.02 0.15 0.23 0.14 -0.22 -0.28 0.12 -0.14 -0.20 16 1 0.24 -0.29 -0.10 0.02 0.09 -0.01 -0.25 0.08 0.05 16 17 18 A A A Frequencies -- 1107.3680 1135.3377 1137.1616 Red. masses -- 1.0525 1.7034 1.0261 Frc consts -- 0.7604 1.2937 0.7818 IR Inten -- 0.0000 4.2855 2.7753 Raman Activ -- 3.5575 0.0000 0.0000 Depolar (P) -- 0.7500 0.7464 0.5511 Depolar (U) -- 0.8571 0.8548 0.7106 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 2 1 -0.26 0.16 -0.10 -0.31 0.26 -0.09 -0.24 0.12 -0.06 3 1 0.23 -0.25 -0.02 0.04 -0.02 -0.04 0.35 -0.18 -0.08 4 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 5 6 -0.01 0.01 -0.03 0.02 -0.11 -0.02 -0.01 0.01 0.01 6 1 0.00 -0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 7 1 0.26 0.16 0.10 -0.31 -0.27 -0.10 0.24 0.12 0.06 8 1 -0.23 -0.25 0.02 0.04 0.02 -0.04 -0.35 -0.18 0.08 9 6 -0.01 -0.01 -0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 10 1 0.26 -0.16 0.10 -0.31 0.26 -0.09 -0.24 0.12 -0.06 11 1 -0.23 0.25 0.02 0.04 -0.02 -0.04 0.35 -0.18 -0.08 12 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 13 6 0.01 -0.01 0.03 0.02 -0.11 -0.02 -0.01 0.01 0.01 14 1 0.00 0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 15 1 -0.26 -0.16 -0.10 -0.31 -0.27 -0.10 0.24 0.12 0.06 16 1 0.23 0.25 -0.02 0.04 0.02 -0.04 -0.35 -0.18 0.08 19 20 21 A A A Frequencies -- 1164.9017 1221.8365 1247.2868 Red. masses -- 1.2574 1.1709 1.2331 Frc consts -- 1.0053 1.0299 1.1302 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9759 12.6071 7.7195 Depolar (P) -- 0.6641 0.0862 0.7500 Depolar (U) -- 0.7982 0.1587 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 0.07 -0.01 -0.02 2 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 -0.34 0.06 0.09 3 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 -0.33 0.05 0.05 4 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 5 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 -0.07 -0.01 0.02 6 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 0.01 0.00 7 1 0.40 0.20 0.00 -0.03 -0.02 -0.01 0.34 0.06 -0.09 8 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 0.33 0.05 -0.05 9 6 0.03 0.06 -0.02 0.03 -0.03 0.04 -0.07 0.01 0.02 10 1 -0.40 0.20 0.00 0.04 -0.02 0.01 0.34 -0.06 -0.09 11 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 0.33 -0.05 -0.05 12 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 13 6 0.03 -0.06 -0.02 0.03 0.03 0.04 0.07 0.01 -0.02 14 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 -0.01 0.00 15 1 -0.40 -0.20 0.00 0.03 0.02 0.01 -0.34 -0.06 0.09 16 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 -0.33 -0.05 0.05 22 23 24 A A A Frequencies -- 1267.0661 1367.8251 1391.5199 Red. masses -- 1.3423 1.4594 1.8721 Frc consts -- 1.2697 1.6088 2.1358 IR Inten -- 6.1782 2.9425 0.0000 Raman Activ -- 0.0000 0.0001 23.8791 Depolar (P) -- 0.5733 0.3508 0.2107 Depolar (U) -- 0.7288 0.5194 0.3480 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 2 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 3 1 -0.40 0.08 0.06 0.20 -0.19 0.02 -0.19 0.39 -0.03 4 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 5 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 6 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 7 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 8 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 9 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 10 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 11 1 -0.40 0.08 0.07 0.19 -0.19 0.02 0.19 -0.39 0.03 12 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 13 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 14 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 15 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 16 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 25 26 27 A A A Frequencies -- 1411.8628 1414.3828 1575.2467 Red. masses -- 1.3654 1.9619 1.4009 Frc consts -- 1.6036 2.3124 2.0481 IR Inten -- 0.0002 1.1717 4.9163 Raman Activ -- 26.1063 0.0037 0.0000 Depolar (P) -- 0.7500 0.7460 0.6465 Depolar (U) -- 0.8571 0.8545 0.7853 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 2 1 -0.05 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 3 1 0.07 -0.20 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 4 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 5 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 6 1 0.00 0.62 0.00 0.03 0.01 0.17 0.00 -0.50 0.00 7 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 8 1 -0.07 -0.19 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 9 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 10 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 11 1 -0.07 0.19 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 12 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 13 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 14 1 0.00 -0.62 0.00 0.03 -0.01 0.17 0.00 -0.50 0.00 15 1 -0.05 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 16 1 0.08 0.20 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 28 29 30 A A A Frequencies -- 1606.0017 1677.7358 1679.4935 Red. masses -- 1.2442 1.4320 1.2231 Frc consts -- 1.8907 2.3748 2.0327 IR Inten -- 0.0000 0.1978 11.5192 Raman Activ -- 18.3344 0.0025 0.0001 Depolar (P) -- 0.7500 0.7468 0.7453 Depolar (U) -- 0.8571 0.8550 0.8541 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.01 -0.07 0.03 0.01 -0.06 0.03 2 1 -0.07 0.19 -0.29 0.01 0.08 -0.29 -0.07 0.15 -0.32 3 1 0.08 0.26 0.02 0.11 0.34 0.03 0.07 0.33 0.05 4 6 0.00 -0.10 0.00 0.00 0.09 0.00 -0.02 0.00 -0.02 5 6 0.00 0.00 -0.02 0.01 -0.07 -0.03 0.01 0.06 0.03 6 1 0.00 0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 -0.03 7 1 0.07 0.19 0.29 -0.01 0.08 0.28 -0.07 -0.15 -0.32 8 1 -0.08 0.26 -0.02 -0.11 0.34 -0.03 0.07 -0.33 0.05 9 6 0.00 0.00 -0.02 -0.01 -0.07 0.03 0.01 -0.06 0.03 10 1 0.07 -0.19 0.29 0.01 0.08 -0.29 -0.07 0.15 -0.32 11 1 -0.08 -0.26 -0.02 0.11 0.34 0.03 0.07 0.33 0.05 12 6 0.00 0.10 0.00 0.00 0.09 0.00 -0.02 0.00 -0.02 13 6 0.00 0.00 0.02 0.01 -0.07 -0.03 0.01 0.06 0.03 14 1 0.00 -0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 -0.03 15 1 -0.07 -0.19 -0.29 -0.01 0.08 0.29 -0.07 -0.15 -0.32 16 1 0.08 -0.26 0.02 -0.11 0.34 -0.03 0.07 -0.33 0.05 31 32 33 A A A Frequencies -- 1680.7474 1732.0020 3299.1950 Red. masses -- 1.2186 2.5165 1.0604 Frc consts -- 2.0282 4.4478 6.8006 IR Inten -- 0.0001 0.0000 18.8600 Raman Activ -- 18.7573 3.3381 0.3066 Depolar (P) -- 0.7471 0.7500 0.7480 Depolar (U) -- 0.8552 0.8571 0.8559 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 -0.03 0.02 -0.11 0.03 0.00 -0.03 0.01 2 1 0.06 -0.15 0.32 -0.03 0.02 -0.22 0.10 0.30 0.15 3 1 -0.07 -0.32 -0.05 0.04 0.32 0.06 -0.04 0.01 -0.23 4 6 0.02 0.00 0.02 0.00 0.20 0.00 0.01 0.00 0.02 5 6 -0.01 -0.06 -0.03 -0.02 -0.12 -0.03 -0.01 0.03 0.01 6 1 0.02 0.00 0.03 0.00 -0.34 0.00 -0.10 0.00 -0.26 7 1 0.06 0.15 0.33 0.03 0.02 0.22 0.12 -0.35 0.18 8 1 -0.07 0.33 -0.05 -0.04 0.32 -0.06 -0.05 -0.01 -0.28 9 6 0.01 -0.06 0.03 -0.02 0.12 -0.03 -0.01 -0.03 0.01 10 1 -0.06 0.15 -0.33 0.03 -0.02 0.22 0.12 0.35 0.18 11 1 0.07 0.33 0.05 -0.04 -0.32 -0.06 -0.05 0.01 -0.28 12 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 0.01 0.00 0.02 13 6 0.01 0.05 0.03 0.02 0.11 0.03 0.00 0.03 0.01 14 1 -0.02 0.00 -0.03 0.00 0.34 0.00 -0.10 0.00 -0.26 15 1 -0.06 -0.15 -0.32 -0.03 -0.02 -0.22 0.10 -0.29 0.15 16 1 0.07 -0.32 0.05 0.04 -0.32 0.06 -0.04 -0.01 -0.23 34 35 36 A A A Frequencies -- 3299.6921 3304.0016 3306.0538 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7927 6.8394 6.8074 IR Inten -- 0.1171 0.0136 42.1896 Raman Activ -- 48.4384 149.2410 0.0425 Depolar (P) -- 0.7500 0.2683 0.4284 Depolar (U) -- 0.8571 0.4231 0.5998 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 2 1 0.12 0.35 0.18 -0.10 -0.29 -0.15 -0.11 -0.31 -0.16 3 1 -0.06 0.01 -0.34 0.04 -0.01 0.22 0.06 -0.02 0.34 4 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 5 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 6 1 -0.01 0.00 -0.02 0.14 0.00 0.36 0.00 0.00 0.01 7 1 -0.10 0.29 -0.15 -0.10 0.30 -0.16 0.11 -0.30 0.16 8 1 0.05 0.01 0.30 0.04 0.01 0.24 -0.05 -0.01 -0.33 9 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 10 1 -0.10 -0.29 -0.15 0.10 0.30 0.16 -0.11 -0.31 -0.16 11 1 0.05 -0.01 0.30 -0.04 0.01 -0.24 0.05 -0.02 0.33 12 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 13 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.03 0.02 14 1 -0.01 0.00 -0.02 -0.14 0.00 -0.36 0.00 0.00 -0.01 15 1 0.12 -0.34 0.18 0.10 -0.29 0.15 0.11 -0.32 0.17 16 1 -0.06 -0.01 -0.34 -0.04 -0.01 -0.22 -0.06 -0.02 -0.34 37 38 39 A A A Frequencies -- 3316.9328 3319.5086 3372.4642 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0510 7.0353 7.4691 IR Inten -- 26.5639 0.0005 6.2332 Raman Activ -- 0.0012 320.0089 0.0281 Depolar (P) -- 0.2060 0.1415 0.5799 Depolar (U) -- 0.3416 0.2479 0.7341 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 -0.02 -0.04 2 1 0.02 0.07 0.04 0.04 0.12 0.06 0.10 0.29 0.14 3 1 -0.04 0.01 -0.21 -0.04 0.01 -0.26 0.06 -0.03 0.36 4 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 5 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 -0.02 0.04 6 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 0.00 7 1 0.02 -0.07 0.04 0.04 -0.12 0.06 -0.10 0.29 -0.14 8 1 -0.04 -0.01 -0.21 -0.04 -0.02 -0.26 -0.06 -0.03 -0.37 9 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 -0.02 -0.04 10 1 0.02 0.07 0.04 -0.04 -0.12 -0.06 0.10 0.29 0.14 11 1 -0.04 0.01 -0.21 0.04 -0.01 0.26 0.06 -0.03 0.36 12 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 13 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 -0.02 0.04 14 1 0.23 0.00 0.58 -0.21 0.00 -0.52 0.00 0.00 0.00 15 1 0.02 -0.08 0.04 -0.04 0.12 -0.06 -0.10 0.28 -0.14 16 1 -0.04 -0.01 -0.22 0.04 0.02 0.26 -0.06 -0.03 -0.35 40 41 42 A A A Frequencies -- 3378.0989 3378.4567 3382.9809 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4937 7.4887 7.4993 IR Inten -- 0.0012 0.0151 43.3096 Raman Activ -- 124.5727 93.3576 0.0311 Depolar (P) -- 0.6443 0.7493 0.7466 Depolar (U) -- 0.7837 0.8567 0.8549 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 2 1 0.10 0.31 0.15 -0.09 -0.25 -0.12 -0.09 -0.27 -0.13 3 1 0.06 -0.03 0.38 -0.05 0.02 -0.34 -0.06 0.03 -0.37 4 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 5 6 -0.01 0.02 -0.04 -0.01 0.02 -0.05 0.01 -0.02 0.04 6 1 0.06 0.00 0.16 0.01 0.00 0.01 -0.06 0.00 -0.16 7 1 0.09 -0.26 0.12 0.10 -0.30 0.14 -0.09 0.26 -0.13 8 1 0.05 0.03 0.31 0.06 0.03 0.40 -0.05 -0.03 -0.36 9 6 0.01 0.02 0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 10 1 -0.10 -0.30 -0.14 0.09 0.26 0.13 -0.09 -0.26 -0.13 11 1 -0.06 0.03 -0.37 0.05 -0.02 0.35 -0.06 0.03 -0.36 12 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 13 6 0.01 -0.02 0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 14 1 -0.06 0.00 -0.16 0.00 0.00 -0.01 -0.06 0.00 -0.16 15 1 -0.09 0.26 -0.13 -0.10 0.29 -0.14 -0.09 0.28 -0.13 16 1 -0.05 -0.03 -0.32 -0.06 -0.03 -0.39 -0.06 -0.03 -0.37 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 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 -- 393.13651 447.48937 730.26306 X 0.99990 -0.00014 0.01382 Y 0.00014 1.00000 0.00000 Z -0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22031 0.19356 0.11861 Rotational constants (GHZ): 4.59062 4.03304 2.47136 1 imaginary frequencies ignored. Zero-point vibrational energy 400702.5 (Joules/Mol) 95.77018 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.48 569.49 603.07 607.15 715.10 (Kelvin) 759.72 826.89 1260.57 1261.15 1302.39 1308.63 1466.20 1564.23 1578.46 1593.25 1633.50 1636.12 1676.03 1757.95 1794.57 1823.02 1967.99 2002.08 2031.35 2034.98 2266.43 2310.68 2413.88 2416.41 2418.22 2491.96 4746.80 4747.51 4753.72 4756.67 4772.32 4776.03 4852.22 4860.32 4860.84 4867.35 Zero-point correction= 0.152620 (Hartree/Particle) Thermal correction to Energy= 0.157979 Thermal correction to Enthalpy= 0.158924 Thermal correction to Gibbs Free Energy= 0.124113 Sum of electronic and zero-point Energies= -231.466703 Sum of electronic and thermal Energies= -231.461343 Sum of electronic and thermal Enthalpies= -231.460399 Sum of electronic and thermal Free Energies= -231.495209 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.134 20.850 73.265 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.356 14.889 7.781 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.816651D-57 -57.087964 -131.449894 Total V=0 0.129415D+14 13.111985 30.191462 Vib (Bot) 0.217766D-69 -69.662010 -160.402706 Vib (Bot) 1 0.948048D+00 -0.023170 -0.053350 Vib (Bot) 2 0.451675D+00 -0.345174 -0.794792 Vib (Bot) 3 0.419180D+00 -0.377600 -0.869456 Vib (Bot) 4 0.415466D+00 -0.381464 -0.878354 Vib (Bot) 5 0.331551D+00 -0.479450 -1.103974 Vib (Bot) 6 0.303433D+00 -0.517937 -1.192595 Vib (Bot) 7 0.266543D+00 -0.574233 -1.322220 Vib (V=0) 0.345095D+01 0.537939 1.238650 Vib (V=0) 1 0.157182D+01 0.196402 0.452233 Vib (V=0) 2 0.117380D+01 0.069595 0.160249 Vib (V=0) 3 0.115247D+01 0.061628 0.141904 Vib (V=0) 4 0.115009D+01 0.060730 0.139837 Vib (V=0) 5 0.109994D+01 0.041368 0.095254 Vib (V=0) 6 0.108487D+01 0.035377 0.081459 Vib (V=0) 7 0.106661D+01 0.028005 0.064484 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128307D+06 5.108249 11.762178 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010313 0.000018663 0.000016147 2 1 -0.000000316 0.000001620 0.000011534 3 1 -0.000005084 -0.000007135 0.000008600 4 6 0.000041396 -0.000030643 -0.000022717 5 6 -0.000050485 0.000021488 -0.000010067 6 1 -0.000002628 -0.000009624 0.000025533 7 1 0.000002904 -0.000000140 0.000011215 8 1 0.000021015 -0.000023035 0.000032697 9 6 -0.000011228 0.000033799 0.000004036 10 1 0.000001303 -0.000003609 -0.000016992 11 1 0.000012038 -0.000003913 -0.000014790 12 6 0.000026802 -0.000006153 0.000024782 13 6 0.000005501 -0.000027312 -0.000043683 14 1 -0.000010600 0.000008836 -0.000025928 15 1 0.000000810 -0.000001398 0.000008883 16 1 -0.000021114 0.000028555 -0.000009248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050485 RMS 0.000019644 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000074471 RMS 0.000022975 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.18717 0.00753 0.01704 0.01921 0.02014 Eigenvalues --- 0.02411 0.02802 0.03349 0.03546 0.04168 Eigenvalues --- 0.04735 0.05499 0.06010 0.07805 0.08318 Eigenvalues --- 0.09066 0.11958 0.12440 0.13086 0.14177 Eigenvalues --- 0.14795 0.14999 0.16586 0.18247 0.21989 Eigenvalues --- 0.29911 0.33906 0.34652 0.38639 0.39105 Eigenvalues --- 0.39227 0.39341 0.39510 0.39588 0.39820 Eigenvalues --- 0.39914 0.40578 0.51173 0.54168 0.81444 Eigenvalues --- 0.83107 1.01917 Eigenvectors required to have negative eigenvalues: R3 R13 D11 D22 R4 1 -0.24971 -0.24971 0.23770 0.23770 0.21082 R12 D3 D30 R9 R8 1 0.21080 -0.19215 -0.19215 -0.19046 -0.19038 Angle between quadratic step and forces= 70.45 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028612 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R2 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R3 2.62539 -0.00002 0.00000 -0.00005 -0.00005 2.62534 R4 2.62529 0.00001 0.00000 0.00004 0.00004 2.62534 R5 2.03305 0.00000 0.00000 0.00001 0.00001 2.03306 R6 2.03335 0.00000 0.00000 -0.00002 -0.00002 2.03333 R7 2.03003 0.00001 0.00000 -0.00001 -0.00001 2.03002 R8 4.52086 -0.00003 0.00000 -0.00016 -0.00016 4.52070 R9 4.52155 -0.00004 0.00000 -0.00085 -0.00085 4.52070 R10 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R11 2.03005 0.00000 0.00000 -0.00003 -0.00003 2.03002 R12 2.62528 0.00000 0.00000 0.00005 0.00005 2.62534 R13 2.62535 -0.00001 0.00000 -0.00002 -0.00002 2.62534 R14 2.03306 0.00000 0.00000 0.00001 0.00001 2.03306 R15 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R16 2.02997 0.00002 0.00000 0.00005 0.00005 2.03002 A1 1.98645 0.00001 0.00000 0.00006 0.00006 1.98651 A2 2.07710 0.00000 0.00000 -0.00002 -0.00002 2.07707 A3 2.07475 0.00000 0.00000 0.00000 0.00000 2.07474 A4 2.10310 0.00000 0.00000 0.00004 0.00004 2.10314 A5 2.06288 0.00000 0.00000 -0.00005 -0.00005 2.06283 A6 2.06298 -0.00001 0.00000 -0.00015 -0.00015 2.06283 A7 2.07699 0.00001 0.00000 0.00008 0.00008 2.07707 A8 2.07482 0.00002 0.00000 -0.00007 -0.00007 2.07474 A9 1.57969 -0.00007 0.00000 -0.00016 -0.00016 1.57954 A10 1.98632 -0.00001 0.00000 0.00019 0.00019 1.98651 A11 1.49291 0.00002 0.00000 0.00006 0.00006 1.49297 A12 2.14114 0.00002 0.00000 -0.00022 -0.00022 2.14092 A13 0.99575 -0.00003 0.00000 0.00015 0.00015 0.99590 A14 1.49313 0.00001 0.00000 -0.00016 -0.00016 1.49297 A15 2.14063 0.00003 0.00000 0.00029 0.00029 2.14092 A16 1.57974 -0.00006 0.00000 -0.00020 -0.00020 1.57954 A17 1.98638 0.00000 0.00000 0.00013 0.00013 1.98651 A18 2.07709 0.00001 0.00000 -0.00002 -0.00002 2.07707 A19 2.07482 0.00001 0.00000 -0.00008 -0.00008 2.07474 A20 0.99605 -0.00003 0.00000 -0.00016 -0.00016 0.99590 A21 2.10331 -0.00003 0.00000 -0.00016 -0.00016 2.10314 A22 2.06290 0.00001 0.00000 -0.00008 -0.00008 2.06283 A23 2.06276 0.00001 0.00000 0.00007 0.00007 2.06283 A24 2.07695 0.00001 0.00000 0.00013 0.00013 2.07707 A25 2.07499 -0.00002 0.00000 -0.00024 -0.00024 2.07474 A26 1.98642 0.00001 0.00000 0.00009 0.00009 1.98651 D1 -3.10295 0.00002 0.00000 0.00027 0.00027 -3.10268 D2 -0.31531 -0.00001 0.00000 -0.00025 -0.00025 -0.31556 D3 0.62485 0.00001 0.00000 0.00018 0.00018 0.62503 D4 -2.87069 -0.00002 0.00000 -0.00034 -0.00034 -2.87103 D5 3.10272 -0.00004 0.00000 -0.00003 -0.00003 3.10268 D6 -0.62544 0.00000 0.00000 0.00040 0.00040 -0.62503 D7 1.61605 -0.00002 0.00000 -0.00001 -0.00001 1.61604 D8 0.31509 -0.00002 0.00000 0.00047 0.00047 0.31556 D9 2.87013 0.00002 0.00000 0.00091 0.00091 2.87103 D10 -1.17157 0.00001 0.00000 0.00049 0.00049 -1.17108 D11 1.87387 -0.00007 0.00000 -0.00025 -0.00025 1.87362 D12 -1.82527 -0.00003 0.00000 0.00014 0.00014 -1.82514 D13 -0.07147 0.00000 0.00000 0.00023 0.00023 -0.07124 D14 -2.02920 0.00002 0.00000 -0.00020 -0.00020 -2.02941 D15 2.17608 0.00000 0.00000 -0.00030 -0.00030 2.17578 D16 0.15970 0.00000 0.00000 -0.00052 -0.00052 0.15918 D17 2.17614 0.00001 0.00000 -0.00036 -0.00036 2.17578 D18 0.15966 0.00000 0.00000 -0.00048 -0.00048 0.15918 D19 -2.02905 0.00002 0.00000 -0.00035 -0.00035 -2.02941 D20 -0.07144 0.00000 0.00000 0.00020 0.00020 -0.07124 D21 -1.82528 -0.00003 0.00000 0.00014 0.00014 -1.82514 D22 1.87355 -0.00005 0.00000 0.00007 0.00007 1.87362 D23 1.61589 -0.00002 0.00000 0.00015 0.00015 1.61604 D24 -1.17174 0.00001 0.00000 0.00066 0.00066 -1.17108 D25 3.10283 -0.00004 0.00000 -0.00014 -0.00014 3.10268 D26 0.31519 -0.00002 0.00000 0.00037 0.00037 0.31556 D27 -0.62500 -0.00002 0.00000 -0.00003 -0.00003 -0.62503 D28 2.87055 0.00001 0.00000 0.00049 0.00049 2.87103 D29 -3.10244 0.00000 0.00000 -0.00024 -0.00024 -3.10268 D30 0.62525 -0.00001 0.00000 -0.00022 -0.00022 0.62503 D31 -0.31478 -0.00002 0.00000 -0.00078 -0.00078 -0.31556 D32 -2.87027 -0.00004 0.00000 -0.00077 -0.00077 -2.87103 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000965 0.001800 YES RMS Displacement 0.000286 0.001200 YES Predicted change in Energy=-8.263321D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(4,5) 1.3892 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0758 -DE/DX = 0.0 ! ! R6 R(5,7) 1.076 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0742 -DE/DX = 0.0 ! ! R8 R(5,11) 2.3923 -DE/DX = 0.0 ! ! R9 R(8,9) 2.3927 -DE/DX = 0.0 ! ! R10 R(9,10) 1.076 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0743 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3892 -DE/DX = 0.0 ! ! R13 R(12,13) 1.3893 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0758 -DE/DX = 0.0 ! ! R15 R(13,15) 1.076 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8152 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0089 -DE/DX = 0.0 ! ! A3 A(3,1,4) 118.8743 -DE/DX = 0.0 ! ! A4 A(1,4,5) 120.4988 -DE/DX = 0.0 ! ! A5 A(1,4,6) 118.1943 -DE/DX = 0.0 ! ! A6 A(5,4,6) 118.1998 -DE/DX = 0.0 ! ! A7 A(4,5,7) 119.0028 -DE/DX = 0.0 ! ! A8 A(4,5,8) 118.8783 -DE/DX = 0.0 ! ! A9 A(4,5,11) 90.5098 -DE/DX = -0.0001 ! ! A10 A(7,5,8) 113.8077 -DE/DX = 0.0 ! ! A11 A(7,5,11) 85.5376 -DE/DX = 0.0 ! ! A12 A(8,5,11) 122.6782 -DE/DX = 0.0 ! ! A13 A(5,8,9) 57.0522 -DE/DX = 0.0 ! ! A14 A(8,9,10) 85.5501 -DE/DX = 0.0 ! ! A15 A(8,9,11) 122.6489 -DE/DX = 0.0 ! ! A16 A(8,9,12) 90.5124 -DE/DX = -0.0001 ! ! A17 A(10,9,11) 113.8113 -DE/DX = 0.0 ! ! A18 A(10,9,12) 119.0085 -DE/DX = 0.0 ! ! A19 A(11,9,12) 118.8784 -DE/DX = 0.0 ! ! A20 A(5,11,9) 57.0697 -DE/DX = 0.0 ! ! A21 A(9,12,13) 120.5106 -DE/DX = 0.0 ! ! A22 A(9,12,14) 118.1957 -DE/DX = 0.0 ! ! A23 A(13,12,14) 118.1873 -DE/DX = 0.0 ! ! A24 A(12,13,15) 119.0002 -DE/DX = 0.0 ! ! A25 A(12,13,16) 118.888 -DE/DX = 0.0 ! ! A26 A(15,13,16) 113.8137 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -177.7861 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -18.0659 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 35.8014 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -164.4784 -DE/DX = 0.0 ! ! D5 D(1,4,5,7) 177.7726 -DE/DX = 0.0 ! ! D6 D(1,4,5,8) -35.8348 -DE/DX = 0.0 ! ! D7 D(1,4,5,11) 92.5929 -DE/DX = 0.0 ! ! D8 D(6,4,5,7) 18.0536 -DE/DX = 0.0 ! ! D9 D(6,4,5,8) 164.4461 -DE/DX = 0.0 ! ! D10 D(6,4,5,11) -67.1261 -DE/DX = 0.0 ! ! D11 D(4,5,8,9) 107.3651 -DE/DX = -0.0001 ! ! D12 D(7,5,8,9) -104.5805 -DE/DX = 0.0 ! ! D13 D(11,5,8,9) -4.0951 -DE/DX = 0.0 ! ! D14 D(4,5,11,9) -116.2649 -DE/DX = 0.0 ! ! D15 D(7,5,11,9) 124.6799 -DE/DX = 0.0 ! ! D16 D(8,5,11,9) 9.1504 -DE/DX = 0.0 ! ! D17 D(5,8,9,10) 124.6836 -DE/DX = 0.0 ! ! D18 D(5,8,9,11) 9.1478 -DE/DX = 0.0 ! ! D19 D(5,8,9,12) -116.2561 -DE/DX = 0.0 ! ! D20 D(8,9,11,5) -4.0929 -DE/DX = 0.0 ! ! D21 D(10,9,11,5) -104.5807 -DE/DX = 0.0 ! ! D22 D(12,9,11,5) 107.3465 -DE/DX = -0.0001 ! ! D23 D(8,9,12,13) 92.5836 -DE/DX = 0.0 ! ! D24 D(8,9,12,14) -67.136 -DE/DX = 0.0 ! ! D25 D(10,9,12,13) 177.7788 -DE/DX = 0.0 ! ! D26 D(10,9,12,14) 18.0591 -DE/DX = 0.0 ! ! D27 D(11,9,12,13) -35.8101 -DE/DX = 0.0 ! ! D28 D(11,9,12,14) 164.4702 -DE/DX = 0.0 ! ! D29 D(9,12,13,15) -177.7569 -DE/DX = 0.0 ! ! D30 D(9,12,13,16) 35.8243 -DE/DX = 0.0 ! ! D31 D(14,12,13,15) -18.0356 -DE/DX = 0.0 ! ! D32 D(14,12,13,16) -164.4543 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-292|Freq|RHF|3-21G|C6H10|JL8913|02-Feb-2016 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Op timisation of chair transition state attempt 1||0,1|C,1.1322735919,1.1 894462309,-1.8581591238|H,2.0907981929,1.6764118032,-1.9012499817|H,1. 0800869291,0.2829359711,-2.432180991|C,-0.01225551,1.9654829815,-1.724 1519808|C,-1.2616050118,1.3670374709,-1.6193210992|H,0.0976338254,2.97 73242946,-1.3755205636|H,-2.1281913416,1.9894708994,-1.4800934139|H,-1 .4564889688,0.4713870272,-2.179527666|C,-1.1465859711,0.4808150612,0.1 92999139|H,-2.1050099046,-0.0063629673,0.2359320624|H,-1.0947466061,1. 3873148402,0.7671036896|C,-0.001918595,-0.2949393399,0.0590936807|C,1. 2474529141,0.3035399631,-0.0457070881|H,-0.1115335635,-1.3068206363,-0 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ONE TO SIT ON... AND THE OTHER TO THINK WITH... YOUR SUCCESS DEPENDS UPON WHICH END YOU USE THE MOST... IT'S A CASE OF HEADS YOU WIN TAILS YOU LOSE. SOURCE UNKNOWN(IT'S JUST AS WELL.) Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 02 16:50:16 2016.