Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7412. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 30-Oct-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition S tates and Reactivity\Real\DA_TS_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity integral=gri d=ultrafine ---------------------------------------------------------------------- 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=2,75=-5,140=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=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=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; --------- DA_TS_opt --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.21581 0.0052 0.20093 C -0.23162 1.24323 0.20165 H -0.31588 -0.50586 -0.64175 H -0.96828 1.29681 -0.64005 C 1.64787 1.81372 1.49626 H 2.54909 2.45846 1.65785 H 0.95635 1.97975 2.36125 C 2.02505 0.76813 1.49653 H 3.13013 0.84779 1.65921 H 1.59826 0.19865 2.36113 C 0.73629 2.35503 -0.19962 H 1.35267 2.21225 -1.06252 H 0.30486 3.3338 -0.22748 C 1.67109 -0.2307 -0.19966 H 1.9649 -1.25919 -0.22772 H 2.05445 0.27341 -1.06211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3164 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1198 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.5277 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.1198 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.5277 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.1198 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.1198 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.1115 calculate D2E/DX2 analytically ! ! R9 R(5,11) 2.0 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.1198 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.1198 calculate D2E/DX2 analytically ! ! R12 R(8,14) 2.0 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.07 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.07 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.07 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 105.5592 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 117.9781 calculate D2E/DX2 analytically ! ! A3 A(3,1,14) 100.6314 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 105.5563 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 117.965 calculate D2E/DX2 analytically ! ! A6 A(4,2,11) 100.634 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 107.4666 calculate D2E/DX2 analytically ! ! A8 A(6,5,8) 105.5732 calculate D2E/DX2 analytically ! ! A9 A(6,5,11) 109.4719 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 110.4156 calculate D2E/DX2 analytically ! ! A11 A(7,5,11) 109.4747 calculate D2E/DX2 analytically ! ! A12 A(8,5,11) 114.1715 calculate D2E/DX2 analytically ! ! A13 A(5,8,9) 105.5445 calculate D2E/DX2 analytically ! ! A14 A(5,8,10) 110.4403 calculate D2E/DX2 analytically ! ! A15 A(5,8,14) 114.1747 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 107.4643 calculate D2E/DX2 analytically ! ! A17 A(9,8,14) 109.4741 calculate D2E/DX2 analytically ! ! A18 A(10,8,14) 109.4742 calculate D2E/DX2 analytically ! ! A19 A(2,11,5) 82.4776 calculate D2E/DX2 analytically ! ! A20 A(2,11,12) 118.664 calculate D2E/DX2 analytically ! ! A21 A(2,11,13) 114.6505 calculate D2E/DX2 analytically ! ! A22 A(5,11,12) 112.6522 calculate D2E/DX2 analytically ! ! A23 A(5,11,13) 116.9644 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 109.4712 calculate D2E/DX2 analytically ! ! A25 A(1,14,8) 82.4776 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 114.6365 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 118.6785 calculate D2E/DX2 analytically ! ! A28 A(8,14,15) 116.9801 calculate D2E/DX2 analytically ! ! A29 A(8,14,16) 112.6371 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 109.4712 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.0569 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,11) -111.3307 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,4) 111.4499 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,11) 0.0623 calculate D2E/DX2 analytically ! ! D5 D(2,1,14,8) 66.5388 calculate D2E/DX2 analytically ! ! D6 D(2,1,14,15) -177.1728 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,16) -45.1947 calculate D2E/DX2 analytically ! ! D8 D(3,1,14,8) -179.3346 calculate D2E/DX2 analytically ! ! D9 D(3,1,14,15) -63.0463 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,16) 68.9319 calculate D2E/DX2 analytically ! ! D11 D(1,2,11,5) -66.6101 calculate D2E/DX2 analytically ! ! D12 D(1,2,11,12) 45.1395 calculate D2E/DX2 analytically ! ! D13 D(1,2,11,13) 177.1177 calculate D2E/DX2 analytically ! ! D14 D(4,2,11,5) 179.271 calculate D2E/DX2 analytically ! ! D15 D(4,2,11,12) -68.9794 calculate D2E/DX2 analytically ! ! D16 D(4,2,11,13) 62.9988 calculate D2E/DX2 analytically ! ! D17 D(6,5,8,9) 0.0495 calculate D2E/DX2 analytically ! ! D18 D(6,5,8,10) 115.9052 calculate D2E/DX2 analytically ! ! D19 D(6,5,8,14) -120.2265 calculate D2E/DX2 analytically ! ! D20 D(7,5,8,9) -115.8126 calculate D2E/DX2 analytically ! ! D21 D(7,5,8,10) 0.0431 calculate D2E/DX2 analytically ! ! D22 D(7,5,8,14) 123.9114 calculate D2E/DX2 analytically ! ! D23 D(11,5,8,9) 120.3404 calculate D2E/DX2 analytically ! ! D24 D(11,5,8,10) -123.8038 calculate D2E/DX2 analytically ! ! D25 D(11,5,8,14) 0.0644 calculate D2E/DX2 analytically ! ! D26 D(6,5,11,2) -179.299 calculate D2E/DX2 analytically ! ! D27 D(6,5,11,12) 62.7205 calculate D2E/DX2 analytically ! ! D28 D(6,5,11,13) -65.418 calculate D2E/DX2 analytically ! ! D29 D(7,5,11,2) -61.737 calculate D2E/DX2 analytically ! ! D30 D(7,5,11,12) -179.7175 calculate D2E/DX2 analytically ! ! D31 D(7,5,11,13) 52.1439 calculate D2E/DX2 analytically ! ! D32 D(8,5,11,2) 62.6142 calculate D2E/DX2 analytically ! ! D33 D(8,5,11,12) -55.3663 calculate D2E/DX2 analytically ! ! D34 D(8,5,11,13) 176.4952 calculate D2E/DX2 analytically ! ! D35 D(5,8,14,1) -62.701 calculate D2E/DX2 analytically ! ! D36 D(5,8,14,15) -176.5674 calculate D2E/DX2 analytically ! ! D37 D(5,8,14,16) 55.2942 calculate D2E/DX2 analytically ! ! D38 D(9,8,14,1) 179.245 calculate D2E/DX2 analytically ! ! D39 D(9,8,14,15) 65.3786 calculate D2E/DX2 analytically ! ! D40 D(9,8,14,16) -62.7598 calculate D2E/DX2 analytically ! ! D41 D(10,8,14,1) 61.6849 calculate D2E/DX2 analytically ! ! D42 D(10,8,14,15) -52.1815 calculate D2E/DX2 analytically ! ! D43 D(10,8,14,16) 179.6801 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 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 0.215815 0.005200 0.200933 2 6 0 -0.231623 1.243232 0.201648 3 1 0 -0.315876 -0.505861 -0.641754 4 1 0 -0.968278 1.296812 -0.640053 5 6 0 1.647871 1.813718 1.496256 6 1 0 2.549093 2.458464 1.657851 7 1 0 0.956349 1.979748 2.361253 8 6 0 2.025051 0.768131 1.496527 9 1 0 3.130128 0.847785 1.659212 10 1 0 1.598259 0.198653 2.361132 11 6 0 0.736287 2.355031 -0.199620 12 1 0 1.352666 2.212248 -1.062516 13 1 0 0.304858 3.333802 -0.227482 14 6 0 1.671093 -0.230697 -0.199663 15 1 0 1.964900 -1.259186 -0.227719 16 1 0 2.054452 0.273406 -1.062111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316405 0.000000 3 H 1.119822 1.943644 0.000000 4 H 1.943603 1.119818 1.917097 0.000000 5 C 2.645635 2.352438 3.715890 3.416905 0.000000 6 H 3.685824 3.365962 4.720535 4.359094 1.119826 7 H 3.018975 2.572475 4.100593 3.630210 1.119817 8 C 2.352437 2.644808 3.416904 3.715440 1.111538 9 H 3.365969 3.685409 4.359099 4.720718 1.776701 10 H 2.571971 3.017115 3.630093 4.098802 1.832733 11 C 2.439885 1.527731 3.080135 2.054106 2.000000 12 H 2.785641 2.246570 3.217016 2.530471 2.606393 13 H 3.357239 2.200556 3.911514 2.437297 2.661881 14 C 1.527730 2.440050 2.054070 3.081154 2.656372 15 H 2.200390 3.357255 2.437389 3.912375 3.537702 16 H 2.246731 2.786357 2.530298 3.219067 3.013820 6 7 8 9 10 6 H 0.000000 7 H 1.805762 0.000000 8 C 1.777040 1.832455 0.000000 9 H 1.712275 2.549415 1.119825 0.000000 10 H 2.550575 1.893238 1.119820 1.805737 0.000000 11 C 2.597530 2.597563 2.656328 3.384896 3.456937 12 H 2.982022 3.454464 3.014345 3.525469 3.979478 13 H 3.058969 2.993234 3.537504 4.209756 4.266494 14 C 3.384202 3.457631 2.000000 2.597561 2.597559 15 H 4.209224 4.267393 2.662077 3.059018 2.993637 16 H 3.523825 3.979555 2.606193 2.982045 3.454315 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.747303 0.000000 14 C 2.749518 2.610343 3.817463 0.000000 15 H 3.817439 3.622509 4.883777 1.070000 0.000000 16 H 2.610481 2.061944 3.622666 1.070000 1.747303 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 1.018639 -0.657852 -0.586960 2 6 0 1.017654 0.658552 -0.587350 3 1 0 2.088218 -0.957384 -0.444541 4 1 0 2.086935 0.959712 -0.446170 5 6 0 -1.294315 0.555343 -0.165318 6 1 0 -2.176507 0.854995 0.455936 7 1 0 -1.463958 0.946568 -1.200767 8 6 0 -1.293608 -0.556195 -0.166081 9 1 0 -2.176076 -0.857280 0.454085 10 1 0 -1.461947 -0.946668 -1.202030 11 6 0 0.364752 1.374816 0.593602 12 1 0 0.578249 1.031016 1.584117 13 1 0 0.436390 2.441985 0.563280 14 6 0 0.365605 -1.374702 0.593562 15 1 0 0.438316 -2.441792 0.563040 16 1 0 0.578013 -1.030929 1.584321 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6289592 4.2567730 2.8964980 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 238.5059873091 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= 3.80D-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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724740. 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) = -231.215857301 A.U. after 13 cycles NFock= 13 Conv=0.85D-08 -V/T= 1.9966 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=4701116. 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= 8.90D-02 1.23D-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= 5.01D-03 1.80D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.56D-05 2.11D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.20D-07 1.34D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.39D-09 1.19D-05. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.51D-11 6.64D-07. 35 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-13 3.96D-08. 2 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 3.52D-16 2.76D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 307 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 -- -11.18897 -11.18836 -11.17137 -11.17134 -11.16666 Alpha occ. eigenvalues -- -11.16104 -1.18325 -1.09358 -0.95182 -0.87984 Alpha occ. eigenvalues -- -0.72738 -0.70164 -0.68917 -0.66587 -0.60146 Alpha occ. eigenvalues -- -0.60114 -0.54890 -0.53894 -0.46855 -0.45562 Alpha occ. eigenvalues -- -0.39961 -0.33988 -0.27992 Alpha virt. eigenvalues -- 0.11240 0.13574 0.23223 0.26136 0.28041 Alpha virt. eigenvalues -- 0.29451 0.31048 0.34809 0.35986 0.40323 Alpha virt. eigenvalues -- 0.40823 0.43565 0.45154 0.47649 0.54520 Alpha virt. eigenvalues -- 0.60696 0.63540 0.73381 0.91314 0.92550 Alpha virt. eigenvalues -- 0.96387 0.98688 1.00346 1.04074 1.04225 Alpha virt. eigenvalues -- 1.10815 1.13733 1.16038 1.16727 1.23569 Alpha virt. eigenvalues -- 1.27503 1.28401 1.31693 1.32326 1.35184 Alpha virt. eigenvalues -- 1.37482 1.38181 1.38245 1.39010 1.43904 Alpha virt. eigenvalues -- 1.45520 1.47411 1.59729 1.64386 1.72485 Alpha virt. eigenvalues -- 1.72680 2.09396 2.19342 2.23285 2.74584 Alpha virt. eigenvalues -- 2.81714 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.577651 0.348433 0.400533 -0.069255 -0.017961 -0.000189 2 C 0.348433 5.577917 -0.069259 0.400589 -0.095165 0.001557 3 H 0.400533 -0.069259 0.539142 -0.017564 -0.000291 0.000007 4 H -0.069255 0.400589 -0.017564 0.539122 0.005517 -0.000013 5 C -0.017961 -0.095165 -0.000291 0.005517 5.992903 0.466730 6 H -0.000189 0.001557 0.000007 -0.000013 0.466730 0.543942 7 H 0.000946 -0.009347 0.000034 0.000108 0.449471 -0.033142 8 C -0.095171 -0.018066 0.005517 -0.000292 -0.307359 -0.138431 9 H 0.001555 -0.000186 -0.000013 0.000007 -0.138476 -0.048221 10 H -0.009341 0.000947 0.000109 0.000034 -0.122937 0.011050 11 C -0.112143 0.305930 0.011080 -0.089836 0.226496 -0.010456 12 H -0.009003 -0.044302 -0.000318 0.004247 -0.011268 -0.000294 13 H 0.004808 -0.042794 -0.000140 -0.001867 -0.004952 -0.000441 14 C 0.305983 -0.112082 -0.089849 0.011064 -0.033469 0.003484 15 H -0.042822 0.004805 -0.001869 -0.000140 0.000576 -0.000029 16 H -0.044276 -0.008972 0.004253 -0.000318 -0.000585 0.000212 7 8 9 10 11 12 1 C 0.000946 -0.095171 0.001555 -0.009341 -0.112143 -0.009003 2 C -0.009347 -0.018066 -0.000186 0.000947 0.305930 -0.044302 3 H 0.000034 0.005517 -0.000013 0.000109 0.011080 -0.000318 4 H 0.000108 -0.000292 0.000007 0.000034 -0.089836 0.004247 5 C 0.449471 -0.307359 -0.138476 -0.122937 0.226496 -0.011268 6 H -0.033142 -0.138431 -0.048221 0.011050 -0.010456 -0.000294 7 H 0.530835 -0.123010 0.011052 -0.031207 -0.011853 0.000331 8 C -0.123010 5.993028 0.466689 0.449484 -0.033481 -0.000582 9 H 0.011052 0.466689 0.543916 -0.033141 0.003498 0.000211 10 H -0.031207 0.449484 -0.033141 0.530786 0.003106 -0.000039 11 C -0.011853 -0.033481 0.003498 0.003106 5.407795 0.382744 12 H 0.000331 -0.000582 0.000211 -0.000039 0.382744 0.493538 13 H 0.000132 0.000576 -0.000029 -0.000029 0.381769 -0.038281 14 C 0.003114 0.226573 -0.010428 -0.011873 -0.048828 -0.000959 15 H -0.000029 -0.004952 -0.000441 0.000132 0.000263 -0.000121 16 H -0.000039 -0.011275 -0.000294 0.000332 -0.000959 0.007853 13 14 15 16 1 C 0.004808 0.305983 -0.042822 -0.044276 2 C -0.042794 -0.112082 0.004805 -0.008972 3 H -0.000140 -0.089849 -0.001869 0.004253 4 H -0.001867 0.011064 -0.000140 -0.000318 5 C -0.004952 -0.033469 0.000576 -0.000585 6 H -0.000441 0.003484 -0.000029 0.000212 7 H 0.000132 0.003114 -0.000029 -0.000039 8 C 0.000576 0.226573 -0.004952 -0.011275 9 H -0.000029 -0.010428 -0.000441 -0.000294 10 H -0.000029 -0.011873 0.000132 0.000332 11 C 0.381769 -0.048828 0.000263 -0.000959 12 H -0.038281 -0.000959 -0.000121 0.007853 13 H 0.488558 0.000263 0.000001 -0.000121 14 C 0.000263 5.407702 0.381777 0.382691 15 H 0.000001 0.381777 0.488570 -0.038272 16 H -0.000121 0.382691 -0.038272 0.493534 Mulliken charges: 1 1 C -0.239749 2 C -0.240007 3 H 0.218625 4 H 0.218595 5 C -0.409227 6 H 0.204233 7 H 0.212605 8 C -0.409249 9 H 0.204302 10 H 0.212586 11 C -0.415124 12 H 0.216243 13 H 0.212546 14 C -0.415163 15 H 0.212550 16 H 0.216235 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021124 2 C -0.021412 5 C 0.007611 8 C 0.007639 11 C 0.013665 14 C 0.013621 APT charges: 1 1 C -0.445722 2 C -0.446420 3 H 0.407277 4 H 0.407530 5 C -1.015578 6 H 0.506927 7 H 0.455604 8 C -1.015280 9 H 0.506950 10 H 0.455614 11 C -0.899774 12 H 0.431901 13 H 0.559440 14 C -0.899743 15 H 0.559427 16 H 0.431846 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.038445 2 C -0.038890 5 C -0.053047 8 C -0.052716 11 C 0.091567 14 C 0.091530 Electronic spatial extent (au): = 538.7036 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0463 Y= 0.0006 Z= 1.4827 Tot= 1.4834 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.6663 YY= -40.6495 ZZ= -39.9917 XY= 0.0028 XZ= 3.0794 YZ= -0.0016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4363 YY= -1.5470 ZZ= -0.8892 XY= 0.0028 XZ= 3.0794 YZ= -0.0016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.1102 YYY= 0.0065 ZZZ= 6.4069 XYY= 3.9275 XXY= -0.0018 XXZ= 2.9579 XZZ= -3.7930 YZZ= -0.0010 YYZ= 3.7545 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -301.2677 YYYY= -282.4407 ZZZZ= -126.0821 XXXY= 0.0282 XXXZ= 1.2388 YYYX= -0.0078 YYYZ= 0.0044 ZZZX= 12.9997 ZZZY= 0.0020 XXYY= -108.2839 XXZZ= -76.4843 YYZZ= -72.6307 XXYZ= -0.0153 YYXZ= 6.0215 ZZXY= 0.0024 N-N= 2.385059873091D+02 E-N=-1.015093933183D+03 KE= 2.319988995967D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 55.673 -0.013 72.480 3.522 -0.006 49.135 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 0.027156877 -0.044294843 -0.128508315 2 6 -0.007636464 0.051458572 -0.128610598 3 1 -0.021123227 -0.026595763 0.050409565 4 1 -0.033144252 0.006917922 0.050432894 5 6 -0.220103026 0.723584733 -0.003745413 6 1 -0.043553732 0.030772579 -0.012268107 7 1 -0.002243717 0.029986381 -0.035287495 8 6 0.292641703 -0.697431369 -0.003339000 9 1 -0.013830593 -0.051545617 -0.012225068 10 1 0.017413136 -0.024469795 -0.035300121 11 6 0.000486209 -0.020137273 0.112426221 12 1 0.010490699 -0.013335458 0.004265557 13 1 0.001258246 0.006620546 0.012554003 14 6 -0.012559144 0.015803811 0.112388420 15 1 0.005215975 -0.004291521 0.012550594 16 1 -0.000468691 0.016957096 0.004256863 ------------------------------------------------------------------- Cartesian Forces: Max 0.723584733 RMS 0.159904415 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.748274449 RMS 0.086488399 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03094 -0.00821 0.00839 0.01577 0.01953 Eigenvalues --- 0.02086 0.02847 0.02904 0.03384 0.03447 Eigenvalues --- 0.04379 0.05308 0.05474 0.05760 0.05860 Eigenvalues --- 0.06499 0.06569 0.07241 0.07801 0.10356 Eigenvalues --- 0.10498 0.11368 0.14678 0.15372 0.20437 Eigenvalues --- 0.20472 0.22587 0.25397 0.26264 0.27666 Eigenvalues --- 0.28606 0.28643 0.29710 0.29819 0.30513 Eigenvalues --- 0.36150 0.40048 0.40406 0.41006 0.41272 Eigenvalues --- 0.74681 2.19282 Eigenvectors required to have negative eigenvalues: R9 R12 D7 D12 D15 1 0.55423 0.55395 0.22625 -0.22599 -0.19138 D10 D5 D11 A20 A27 1 0.19137 0.12371 -0.12350 0.10598 0.10592 RFO step: Lambda0=7.814756140D-02 Lambda=-3.25524153D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.370 Iteration 1 RMS(Cart)= 0.04795913 RMS(Int)= 0.00202425 Iteration 2 RMS(Cart)= 0.00170984 RMS(Int)= 0.00071737 Iteration 3 RMS(Cart)= 0.00000413 RMS(Int)= 0.00071737 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071737 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48764 0.11910 0.00000 0.03380 0.03251 2.52015 R2 2.11616 -0.01577 0.00000 -0.00844 -0.00844 2.10771 R3 2.88699 0.01868 0.00000 -0.04981 -0.05090 2.83609 R4 2.11615 -0.01577 0.00000 -0.00899 -0.00899 2.10716 R5 2.88699 0.01869 0.00000 -0.03956 -0.03968 2.84731 R6 2.11617 -0.01910 0.00000 -0.01275 -0.01275 2.10341 R7 2.11615 -0.02143 0.00000 -0.01848 -0.01848 2.09767 R8 2.10050 0.74827 0.00000 0.09857 0.09987 2.20038 R9 3.77945 -0.07054 0.00000 0.10905 0.10942 3.88887 R10 2.11616 -0.01909 0.00000 -0.01821 -0.01821 2.09795 R11 2.11615 -0.02145 0.00000 -0.01834 -0.01834 2.09781 R12 3.77945 -0.07060 0.00000 0.20636 0.20696 3.98641 R13 2.02201 0.00438 0.00000 0.00057 0.00057 2.02257 R14 2.02201 0.00522 0.00000 0.00278 0.00278 2.02479 R15 2.02201 0.00523 0.00000 0.00229 0.00229 2.02429 R16 2.02201 0.00439 0.00000 0.00027 0.00027 2.02228 A1 1.84236 -0.00892 0.00000 0.00152 0.00219 1.84455 A2 2.05911 0.02199 0.00000 -0.00131 -0.00193 2.05717 A3 1.75635 0.02883 0.00000 0.02422 0.02418 1.78053 A4 1.84230 -0.00891 0.00000 0.00736 0.00756 1.84986 A5 2.05888 0.02205 0.00000 0.00208 0.00261 2.06149 A6 1.75639 0.02880 0.00000 0.02809 0.02791 1.78431 A7 1.87565 -0.01522 0.00000 0.01127 0.01070 1.88635 A8 1.84260 0.07256 0.00000 0.01636 0.01531 1.85791 A9 1.91065 -0.00979 0.00000 -0.01991 -0.01955 1.89110 A10 1.92712 0.02548 0.00000 0.02533 0.02568 1.95279 A11 1.91069 -0.00487 0.00000 -0.02087 -0.02137 1.88932 A12 1.99267 -0.06407 0.00000 -0.01001 -0.00952 1.98314 A13 1.84210 0.07258 0.00000 0.04237 0.04035 1.88245 A14 1.92755 0.02544 0.00000 0.01430 0.01353 1.94108 A15 1.99272 -0.06399 0.00000 -0.05778 -0.05719 1.93553 A16 1.87561 -0.01522 0.00000 0.03104 0.03045 1.90605 A17 1.91068 -0.00983 0.00000 -0.03268 -0.03272 1.87797 A18 1.91069 -0.00486 0.00000 0.00810 0.00841 1.91910 A19 1.43951 0.08309 0.00000 0.00828 0.00778 1.44729 A20 2.07108 -0.04801 0.00000 0.02489 0.02583 2.09690 A21 2.00103 0.00107 0.00000 0.00484 0.00408 2.00511 A22 1.96615 -0.00751 0.00000 -0.03241 -0.03317 1.93298 A23 2.04141 -0.05059 0.00000 -0.03038 -0.02974 2.01167 A24 1.91063 0.02410 0.00000 0.01695 0.01548 1.92612 A25 1.43951 0.08299 0.00000 0.01505 0.01532 1.45483 A26 2.00078 0.00111 0.00000 0.01485 0.01456 2.01534 A27 2.07133 -0.04799 0.00000 0.01677 0.01701 2.08834 A28 2.04169 -0.05061 0.00000 -0.02370 -0.02341 2.01828 A29 1.96589 -0.00744 0.00000 -0.05053 -0.05165 1.91424 A30 1.91063 0.02407 0.00000 0.01947 0.01771 1.92835 D1 0.00099 0.00000 0.00000 -0.01164 -0.01157 -0.01058 D2 -1.94309 -0.04086 0.00000 -0.05253 -0.05307 -1.99616 D3 1.94517 0.04085 0.00000 0.01878 0.01904 1.96421 D4 0.00109 0.00000 0.00000 -0.02212 -0.02247 -0.02138 D5 1.16132 0.02754 0.00000 0.03473 0.03313 1.19446 D6 -3.09225 0.00885 0.00000 0.01648 0.01552 -3.07673 D7 -0.78880 -0.00482 0.00000 0.08310 0.08273 -0.70606 D8 -3.12998 0.04565 0.00000 0.05213 0.05124 -3.07874 D9 -1.10037 0.02695 0.00000 0.03388 0.03363 -1.06674 D10 1.20309 0.01329 0.00000 0.10050 0.10084 1.30393 D11 -1.16257 -0.02746 0.00000 -0.03010 -0.02850 -1.19107 D12 0.78783 0.00485 0.00000 -0.06079 -0.06035 0.72748 D13 3.09129 -0.00884 0.00000 -0.00067 0.00052 3.09180 D14 3.12887 -0.04558 0.00000 -0.05867 -0.05803 3.07084 D15 -1.20392 -0.01327 0.00000 -0.08936 -0.08988 -1.29380 D16 1.09954 -0.02696 0.00000 -0.02924 -0.02901 1.07053 D17 0.00086 0.00002 0.00000 -0.08754 -0.08789 -0.08703 D18 2.02293 0.03445 0.00000 -0.02083 -0.02035 2.00258 D19 -2.09835 0.00010 0.00000 -0.04211 -0.04090 -2.13924 D20 -2.02131 -0.03441 0.00000 -0.12217 -0.12280 -2.14411 D21 0.00075 0.00001 0.00000 -0.05546 -0.05525 -0.05450 D22 2.16266 -0.03434 0.00000 -0.07673 -0.07580 2.08686 D23 2.10034 -0.00009 0.00000 -0.10696 -0.10736 1.99297 D24 -2.16078 0.03434 0.00000 -0.04025 -0.03982 -2.20060 D25 0.00112 -0.00001 0.00000 -0.06153 -0.06037 -0.05924 D26 -3.12936 -0.01087 0.00000 0.04179 0.04268 -3.08668 D27 1.09468 0.00838 0.00000 0.01377 0.01423 1.10891 D28 -1.14176 0.02762 0.00000 0.04891 0.04864 -1.09312 D29 -1.07751 -0.03785 0.00000 0.03164 0.03252 -1.04500 D30 -3.13666 -0.01860 0.00000 0.00362 0.00408 -3.13259 D31 0.91008 0.00064 0.00000 0.03876 0.03848 0.94856 D32 1.09282 -0.05513 0.00000 0.04131 0.04274 1.13556 D33 -0.96632 -0.03588 0.00000 0.01329 0.01429 -0.95203 D34 3.08042 -0.01664 0.00000 0.04843 0.04869 3.12912 D35 -1.09434 0.05518 0.00000 0.04671 0.04645 -1.04789 D36 -3.08168 0.01668 0.00000 0.02442 0.02477 -3.05691 D37 0.96507 0.03590 0.00000 0.06733 0.06686 1.03193 D38 3.12841 0.01086 0.00000 0.05268 0.05193 -3.10284 D39 1.14107 -0.02764 0.00000 0.03039 0.03025 1.17132 D40 -1.09537 -0.00842 0.00000 0.07330 0.07234 -1.02302 D41 1.07660 0.03786 0.00000 0.02945 0.02955 1.10616 D42 -0.91074 -0.00065 0.00000 0.00716 0.00788 -0.90286 D43 3.13601 0.01858 0.00000 0.05006 0.04997 -3.09721 Item Value Threshold Converged? Maximum Force 0.748274 0.000450 NO RMS Force 0.086488 0.000300 NO Maximum Displacement 0.173492 0.001800 NO RMS Displacement 0.048025 0.001200 NO Predicted change in Energy=-7.725144D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.212471 -0.003295 0.173446 2 6 0 -0.228963 1.255112 0.165943 3 1 0 -0.357949 -0.527721 -0.628809 4 1 0 -0.991613 1.308248 -0.645785 5 6 0 1.640087 1.837265 1.547604 6 1 0 2.499200 2.525653 1.711889 7 1 0 0.909144 1.996763 2.367644 8 6 0 2.075918 0.757573 1.558531 9 1 0 3.180542 0.837125 1.635940 10 1 0 1.690067 0.177328 2.422702 11 6 0 0.735011 2.343354 -0.229942 12 1 0 1.404401 2.195551 -1.051898 13 1 0 0.313931 3.328011 -0.264543 14 6 0 1.633573 -0.250693 -0.240858 15 1 0 1.929419 -1.279475 -0.280514 16 1 0 2.045804 0.289690 -1.067453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333607 0.000000 3 H 1.115354 1.956211 0.000000 4 H 1.959873 1.115061 1.942318 0.000000 5 C 2.704451 2.396088 3.784452 3.466505 0.000000 6 H 3.740523 3.383355 4.792208 4.384801 1.113078 7 H 3.049605 2.587049 4.117921 3.628731 1.110037 8 C 2.443321 2.738489 3.515700 3.817329 1.164389 9 H 3.413889 3.736352 4.417331 4.778609 1.838773 10 H 2.697233 3.152341 3.742082 4.229184 1.877148 11 C 2.437730 1.506731 3.097858 2.055626 2.057902 12 H 2.785155 2.243978 3.271253 2.587106 2.634640 13 H 3.361506 2.185626 3.930748 2.435002 2.695346 14 C 1.500795 2.429398 2.047782 3.079913 2.749220 15 H 2.186921 3.358879 2.432796 3.919459 3.624886 16 H 2.233110 2.761859 2.576548 3.231279 3.065635 6 7 8 9 10 6 H 0.000000 7 H 1.799449 0.000000 8 C 1.824497 1.884573 0.000000 9 H 1.822395 2.653187 1.110187 0.000000 10 H 2.583521 1.980711 1.110116 1.809929 0.000000 11 C 2.629887 2.626386 2.740688 3.425036 3.555323 12 H 2.990999 3.460934 3.055005 3.496352 4.028359 13 H 3.053762 3.009138 3.610450 4.246623 4.363695 14 C 3.502946 3.518542 2.109519 2.664363 2.698323 15 H 4.332819 4.334448 2.748293 3.117387 3.080088 16 H 3.595809 4.000748 2.667511 2.982558 3.510036 11 12 13 14 15 11 C 0.000000 12 H 1.070300 0.000000 13 H 1.071473 1.758272 0.000000 14 C 2.745289 2.587357 3.814333 0.000000 15 H 3.814978 3.598122 4.882518 1.071209 0.000000 16 H 2.576264 2.010955 3.588236 1.070144 1.759289 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 1.045146 -0.633608 -0.596707 2 6 0 1.002296 0.699250 -0.584045 3 1 0 2.126303 -0.901114 -0.537094 4 1 0 2.061286 1.039889 -0.507450 5 6 0 -1.352932 0.542462 -0.172276 6 1 0 -2.214461 0.873331 0.450006 7 1 0 -1.499214 0.935578 -1.200013 8 6 0 -1.356633 -0.621673 -0.148227 9 1 0 -2.154165 -0.945147 0.553074 10 1 0 -1.561772 -1.043618 -1.154327 11 6 0 0.362262 1.377855 0.599210 12 1 0 0.546974 1.017762 1.590046 13 1 0 0.398511 2.448522 0.578905 14 6 0 0.476726 -1.365006 0.584116 15 1 0 0.586675 -2.430342 0.562680 16 1 0 0.648673 -0.990537 1.571746 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5761366 4.0491129 2.7839542 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 235.1785615261 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= 5.09D-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\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\DA_TS_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999840 -0.000442 -0.009482 -0.015178 Ang= -2.05 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724500. 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) = -231.294066620 A.U. after 14 cycles NFock= 14 Conv=0.51D-08 -V/T= 1.9985 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 0.019281089 -0.023913349 -0.118254449 2 6 0.001362806 0.031644396 -0.118798687 3 1 -0.018364829 -0.025441156 0.048622294 4 1 -0.030758099 0.008393886 0.048197470 5 6 -0.170427961 0.510152717 -0.007785253 6 1 -0.035430467 0.021197152 -0.011951929 7 1 -0.002419220 0.021725133 -0.031185808 8 6 0.224198254 -0.484355565 -0.008958799 9 1 -0.012604412 -0.039082356 -0.010758144 10 1 0.013098033 -0.020520691 -0.031108216 11 6 -0.001112993 -0.013799269 0.105416588 12 1 0.010588080 -0.011548295 0.006038916 13 1 0.001416988 0.005451418 0.009842415 14 6 -0.004899189 0.008141955 0.104633837 15 1 0.004271114 -0.003445465 0.009712492 16 1 0.001800805 0.015399487 0.006337275 ------------------------------------------------------------------- Cartesian Forces: Max 0.510152717 RMS 0.115547468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.532866047 RMS 0.062550091 Search for a saddle point. Step number 2 out of a maximum of 99 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 --- -0.02931 -0.00046 0.00839 0.01577 0.01964 Eigenvalues --- 0.02085 0.02843 0.02926 0.03381 0.03505 Eigenvalues --- 0.04378 0.05338 0.05478 0.05759 0.05861 Eigenvalues --- 0.06513 0.06568 0.07239 0.07793 0.10323 Eigenvalues --- 0.10496 0.11365 0.14671 0.15362 0.20399 Eigenvalues --- 0.20442 0.22574 0.25404 0.26262 0.27656 Eigenvalues --- 0.28606 0.28641 0.29712 0.29832 0.30507 Eigenvalues --- 0.36070 0.40048 0.40401 0.41006 0.41267 Eigenvalues --- 0.74639 2.15724 Eigenvectors required to have negative eigenvalues: R9 R12 D12 D7 D15 1 -0.57913 -0.52608 0.22993 -0.21362 0.18743 D10 D18 D19 D11 D5 1 -0.18076 -0.14086 -0.13179 0.12380 -0.11630 RFO step: Lambda0=6.247460129D-02 Lambda=-2.19763617D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.431 Iteration 1 RMS(Cart)= 0.05401869 RMS(Int)= 0.00265390 Iteration 2 RMS(Cart)= 0.00257352 RMS(Int)= 0.00095109 Iteration 3 RMS(Cart)= 0.00000614 RMS(Int)= 0.00095108 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00095108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52015 0.08357 0.00000 0.02750 0.02619 2.54634 R2 2.10771 -0.01362 0.00000 -0.01307 -0.01307 2.09465 R3 2.83609 0.01177 0.00000 -0.04341 -0.04339 2.79270 R4 2.10716 -0.01365 0.00000 -0.01240 -0.01240 2.09476 R5 2.84731 0.00978 0.00000 -0.05812 -0.05937 2.78794 R6 2.10341 -0.01600 0.00000 -0.02150 -0.02150 2.08191 R7 2.09767 -0.01832 0.00000 -0.02161 -0.02161 2.07605 R8 2.20038 0.53287 0.00000 0.08771 0.08903 2.28940 R9 3.88887 -0.06337 0.00000 0.19874 0.19936 4.08823 R10 2.09795 -0.01609 0.00000 -0.01427 -0.01427 2.08368 R11 2.09781 -0.01804 0.00000 -0.02144 -0.02144 2.07638 R12 3.98641 -0.06076 0.00000 0.06876 0.06906 4.05547 R13 2.02257 0.00358 0.00000 0.00051 0.00051 2.02308 R14 2.02479 0.00414 0.00000 0.00239 0.00239 2.02718 R15 2.02429 0.00413 0.00000 0.00302 0.00302 2.02731 R16 2.02228 0.00357 0.00000 0.00093 0.00093 2.02320 A1 1.84455 -0.00199 0.00000 0.02057 0.02019 1.86474 A2 2.05717 0.01678 0.00000 0.00166 0.00300 2.06018 A3 1.78053 0.02671 0.00000 0.04308 0.04228 1.82281 A4 1.84986 -0.00147 0.00000 0.01284 0.01325 1.86311 A5 2.06149 0.01391 0.00000 -0.00392 -0.00401 2.05747 A6 1.78431 0.02725 0.00000 0.03843 0.03811 1.82242 A7 1.88635 -0.01143 0.00000 0.03733 0.03650 1.92285 A8 1.85791 0.05305 0.00000 0.04763 0.04523 1.90314 A9 1.89110 -0.00873 0.00000 -0.03991 -0.03976 1.85134 A10 1.95279 0.01846 0.00000 0.01170 0.01084 1.96363 A11 1.88932 -0.00586 0.00000 0.00714 0.00762 1.89694 A12 1.98314 -0.04448 0.00000 -0.06065 -0.06051 1.92264 A13 1.88245 0.05094 0.00000 0.01189 0.01085 1.89331 A14 1.94108 0.01793 0.00000 0.02664 0.02748 1.96855 A15 1.93553 -0.04192 0.00000 0.00437 0.00456 1.94009 A16 1.90605 -0.01130 0.00000 0.01161 0.01074 1.91679 A17 1.87797 -0.00757 0.00000 -0.02317 -0.02270 1.85526 A18 1.91910 -0.00753 0.00000 -0.03188 -0.03258 1.88651 A19 1.44729 0.06661 0.00000 0.03071 0.03107 1.47836 A20 2.09690 -0.03505 0.00000 0.01536 0.01600 2.11290 A21 2.00511 0.00127 0.00000 0.01763 0.01741 2.02252 A22 1.93298 -0.01288 0.00000 -0.06967 -0.07126 1.86172 A23 2.01167 -0.03753 0.00000 -0.02822 -0.02820 1.98348 A24 1.92612 0.01932 0.00000 0.02098 0.01817 1.94429 A25 1.45483 0.07058 0.00000 0.02080 0.02030 1.47513 A26 2.01534 -0.00019 0.00000 0.00478 0.00394 2.01929 A27 2.08834 -0.03489 0.00000 0.02639 0.02775 2.11608 A28 2.01828 -0.03930 0.00000 -0.03565 -0.03496 1.98331 A29 1.91424 -0.01399 0.00000 -0.04658 -0.04773 1.86651 A30 1.92835 0.01980 0.00000 0.01735 0.01510 1.94345 D1 -0.01058 -0.00020 0.00000 0.01577 0.01563 0.00506 D2 -1.99616 -0.04111 0.00000 -0.03960 -0.04014 -2.03631 D3 1.96421 0.04072 0.00000 0.08479 0.08558 2.04979 D4 -0.02138 -0.00019 0.00000 0.02941 0.02980 0.00843 D5 1.19446 0.01195 0.00000 0.01805 0.01594 1.21039 D6 -3.07673 0.00153 0.00000 -0.01131 -0.01289 -3.08962 D7 -0.70606 -0.00908 0.00000 0.05818 0.05748 -0.64858 D8 -3.07874 0.03588 0.00000 0.07364 0.07296 -3.00579 D9 -1.06674 0.02547 0.00000 0.04428 0.04412 -1.02261 D10 1.30393 0.01486 0.00000 0.11377 0.11450 1.41843 D11 -1.19107 -0.01169 0.00000 -0.02436 -0.02231 -1.21338 D12 0.72748 0.00878 0.00000 -0.08632 -0.08580 0.64168 D13 3.09180 -0.00051 0.00000 -0.00844 -0.00727 3.08453 D14 3.07084 -0.03585 0.00000 -0.06516 -0.06412 3.00672 D15 -1.29380 -0.01538 0.00000 -0.12712 -0.12761 -1.42140 D16 1.07053 -0.02467 0.00000 -0.04924 -0.04908 1.02144 D17 -0.08703 -0.00063 0.00000 0.11592 0.11646 0.02944 D18 2.00258 0.02828 0.00000 0.15344 0.15419 2.15677 D19 -2.13924 0.00161 0.00000 0.13437 0.13488 -2.00436 D20 -2.14411 -0.02930 0.00000 0.03535 0.03482 -2.10929 D21 -0.05450 -0.00039 0.00000 0.07287 0.07254 0.01804 D22 2.08686 -0.02705 0.00000 0.05380 0.05323 2.14010 D23 1.99297 -0.00202 0.00000 0.06295 0.06144 2.05442 D24 -2.20060 0.02689 0.00000 0.10046 0.09917 -2.10144 D25 -0.05924 0.00023 0.00000 0.08139 0.07986 0.02062 D26 -3.08668 -0.00741 0.00000 -0.07150 -0.07064 3.12587 D27 1.10891 0.00675 0.00000 -0.09412 -0.09267 1.01625 D28 -1.09312 0.02188 0.00000 -0.03993 -0.04005 -1.13317 D29 -1.04500 -0.02881 0.00000 -0.04497 -0.04510 -1.09010 D30 -3.13259 -0.01464 0.00000 -0.06760 -0.06713 3.08347 D31 0.94856 0.00049 0.00000 -0.01341 -0.01451 0.93405 D32 1.13556 -0.04075 0.00000 -0.06723 -0.06692 1.06864 D33 -0.95203 -0.02659 0.00000 -0.08986 -0.08895 -1.04098 D34 3.12912 -0.01146 0.00000 -0.03567 -0.03633 3.09279 D35 -1.04789 0.04080 0.00000 -0.04984 -0.05169 -1.09958 D36 -3.05691 0.01123 0.00000 -0.06162 -0.06183 -3.11874 D37 1.03193 0.02706 0.00000 -0.01767 -0.01918 1.01275 D38 -3.10284 0.00726 0.00000 -0.05278 -0.05373 3.12661 D39 1.17132 -0.02231 0.00000 -0.06456 -0.06386 1.10746 D40 -1.02302 -0.00648 0.00000 -0.02061 -0.02121 -1.04424 D41 1.10616 0.02955 0.00000 -0.03518 -0.03648 1.06968 D42 -0.90286 -0.00001 0.00000 -0.04696 -0.04661 -0.94947 D43 -3.09721 0.01581 0.00000 -0.00301 -0.00396 -3.10117 Item Value Threshold Converged? Maximum Force 0.532866 0.000450 NO RMS Force 0.062550 0.000300 NO Maximum Displacement 0.172827 0.001800 NO RMS Displacement 0.053555 0.001200 NO Predicted change in Energy=-6.013471D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.219502 -0.011117 0.123727 2 6 0 -0.243349 1.254355 0.127395 3 1 0 -0.366243 -0.565102 -0.636959 4 1 0 -1.053107 1.300503 -0.628205 5 6 0 1.679535 1.879324 1.603728 6 1 0 2.544306 2.559447 1.661584 7 1 0 0.983546 2.080365 2.429625 8 6 0 2.076453 0.734695 1.599935 9 1 0 3.175629 0.745668 1.686518 10 1 0 1.644796 0.131846 2.410828 11 6 0 0.686707 2.330358 -0.264732 12 1 0 1.409228 2.180505 -1.040379 13 1 0 0.270364 3.318260 -0.303183 14 6 0 1.628598 -0.234329 -0.261786 15 1 0 1.943680 -1.259111 -0.299980 16 1 0 2.091398 0.344821 -1.034222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347466 0.000000 3 H 1.108440 1.977312 0.000000 4 H 1.976179 1.108499 1.988050 0.000000 5 C 2.809959 2.503524 3.896294 3.575457 0.000000 6 H 3.791770 3.439189 4.849475 4.446286 1.101700 7 H 3.205500 2.736389 4.269000 3.755857 1.098601 8 C 2.486703 2.796408 3.558079 3.883155 1.211501 9 H 3.428371 3.791970 4.434131 4.852627 1.878916 10 H 2.698653 3.168466 3.717394 4.228493 1.925174 11 C 2.419026 1.475314 3.103377 2.054183 2.163396 12 H 2.752054 2.225413 3.294451 2.647147 2.674899 13 H 3.357021 2.170024 3.949326 2.434863 2.773555 14 C 1.477834 2.423185 2.056588 3.111513 2.819622 15 H 2.170209 3.359056 2.435354 3.954755 3.680170 16 H 2.229693 2.761819 2.650618 3.311508 3.079466 6 7 8 9 10 6 H 0.000000 7 H 1.804267 0.000000 8 C 1.884783 1.921890 0.000000 9 H 1.920673 2.671863 1.102635 0.000000 10 H 2.695131 2.057749 1.098772 1.801347 0.000000 11 C 2.685861 2.722162 2.820376 3.537421 3.593050 12 H 2.955099 3.497451 3.083313 3.551746 4.020364 13 H 3.099503 3.083707 3.682203 4.360928 4.405467 14 C 3.513269 3.607990 2.146063 2.673871 2.697630 15 H 4.334728 4.418676 2.757275 3.079449 3.061465 16 H 3.518105 4.029601 2.662894 2.956122 3.480399 11 12 13 14 15 11 C 0.000000 12 H 1.070570 0.000000 13 H 1.072739 1.770580 0.000000 14 C 2.732177 2.546715 3.803603 0.000000 15 H 3.803355 3.558762 4.873635 1.072806 0.000000 16 H 2.551005 1.958349 3.562572 1.070634 1.770178 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 1.042754 -0.679878 -0.576957 2 6 0 1.050393 0.667558 -0.581633 3 1 0 2.101810 -1.007041 -0.579000 4 1 0 2.113629 0.980936 -0.591268 5 6 0 -1.416330 0.613466 -0.157393 6 1 0 -2.182863 0.962133 0.552961 7 1 0 -1.599558 1.041188 -1.152584 8 6 0 -1.408640 -0.597968 -0.167506 9 1 0 -2.194456 -0.958168 0.517004 10 1 0 -1.568138 -1.016239 -1.170955 11 6 0 0.472461 1.364880 0.582965 12 1 0 0.590325 0.976611 1.573660 13 1 0 0.544190 2.435150 0.570919 14 6 0 0.446999 -1.367174 0.587816 15 1 0 0.505300 -2.438327 0.575782 16 1 0 0.563939 -0.981551 1.579721 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5578148 3.8679262 2.6808140 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 232.5707568018 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= 6.37D-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\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\DA_TS_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999830 0.000534 -0.003913 0.018019 Ang= 2.11 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724372. 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) = -231.356699967 A.U. after 14 cycles NFock= 14 Conv=0.79D-08 -V/T= 1.9996 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 0.015529679 -0.009107265 -0.106083718 2 6 0.005436545 0.016244681 -0.106058325 3 1 -0.014941743 -0.024761967 0.045577816 4 1 -0.027049354 0.009274859 0.045699000 5 6 -0.101875345 0.359109718 -0.011473005 6 1 -0.027304366 0.016122580 -0.010148643 7 1 -0.005233991 0.018634138 -0.026193295 8 6 0.145522286 -0.345488768 -0.010638111 9 1 -0.010841211 -0.030236406 -0.010766284 10 1 0.007670367 -0.016498680 -0.026174534 11 6 -0.000851344 -0.001572132 0.093507041 12 1 0.010710774 -0.008507984 0.008053160 13 1 0.001013576 0.003980400 0.006386126 14 6 -0.003577342 0.001723262 0.093914211 15 1 0.003404671 -0.002387737 0.006471961 16 1 0.002386798 0.013471298 0.007926601 ------------------------------------------------------------------- Cartesian Forces: Max 0.359109718 RMS 0.083115900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.377329929 RMS 0.045245190 Search for a saddle point. Step number 3 out of a maximum of 99 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 --- -0.02445 0.00347 0.00840 0.01577 0.02002 Eigenvalues --- 0.02084 0.02826 0.02955 0.03391 0.03703 Eigenvalues --- 0.04374 0.05424 0.05496 0.05760 0.05855 Eigenvalues --- 0.06540 0.06568 0.07235 0.07778 0.10185 Eigenvalues --- 0.10489 0.11359 0.14605 0.15369 0.20332 Eigenvalues --- 0.20356 0.22555 0.25410 0.26255 0.27629 Eigenvalues --- 0.28606 0.28634 0.29712 0.29860 0.30489 Eigenvalues --- 0.35828 0.40048 0.40387 0.41006 0.41257 Eigenvalues --- 0.74555 2.10726 Eigenvectors required to have negative eigenvalues: R9 R12 D12 D7 D15 1 0.58555 0.57699 -0.21593 0.21511 -0.16624 D10 D5 D11 A19 A25 1 0.16505 0.12027 -0.11908 -0.11076 -0.10978 RFO step: Lambda0=5.130326567D-02 Lambda=-1.57790857D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.402 Iteration 1 RMS(Cart)= 0.03679831 RMS(Int)= 0.00135219 Iteration 2 RMS(Cart)= 0.00099580 RMS(Int)= 0.00054899 Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.00054899 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054899 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54634 0.06070 0.00000 0.02842 0.02793 2.57427 R2 2.09465 -0.01101 0.00000 -0.01059 -0.01059 2.08406 R3 2.79270 0.00678 0.00000 -0.04659 -0.04677 2.74593 R4 2.09476 -0.01100 0.00000 -0.01052 -0.01052 2.08424 R5 2.78794 0.00765 0.00000 -0.04650 -0.04678 2.74116 R6 2.08191 -0.01201 0.00000 -0.01420 -0.01420 2.06771 R7 2.07605 -0.01297 0.00000 -0.01548 -0.01548 2.06057 R8 2.28940 0.37733 0.00000 0.07399 0.07448 2.36388 R9 4.08823 -0.05335 0.00000 0.17359 0.17375 4.26197 R10 2.08368 -0.01195 0.00000 -0.01393 -0.01393 2.06975 R11 2.07638 -0.01328 0.00000 -0.01586 -0.01586 2.06052 R12 4.05547 -0.05416 0.00000 0.16266 0.16283 4.21830 R13 2.02308 0.00258 0.00000 0.00021 0.00021 2.02329 R14 2.02718 0.00304 0.00000 0.00184 0.00184 2.02902 R15 2.02731 0.00305 0.00000 0.00193 0.00193 2.02924 R16 2.02320 0.00260 0.00000 0.00024 0.00024 2.02345 A1 1.86474 0.00215 0.00000 0.01480 0.01437 1.87911 A2 2.06018 0.01201 0.00000 0.00534 0.00506 2.06523 A3 1.82281 0.02299 0.00000 0.03430 0.03389 1.85669 A4 1.86311 0.00198 0.00000 0.01500 0.01461 1.87772 A5 2.05747 0.01312 0.00000 0.00607 0.00567 2.06314 A6 1.82242 0.02273 0.00000 0.03366 0.03324 1.85566 A7 1.92285 -0.00831 0.00000 0.02620 0.02488 1.94773 A8 1.90314 0.03713 0.00000 0.03176 0.03051 1.93366 A9 1.85134 -0.00736 0.00000 -0.03655 -0.03639 1.81495 A10 1.96363 0.01264 0.00000 0.02195 0.02111 1.98474 A11 1.89694 -0.00881 0.00000 -0.02276 -0.02267 1.87427 A12 1.92264 -0.02691 0.00000 -0.02430 -0.02370 1.89894 A13 1.89331 0.03816 0.00000 0.03255 0.03136 1.92466 A14 1.96855 0.01270 0.00000 0.02134 0.02058 1.98913 A15 1.94009 -0.02820 0.00000 -0.02295 -0.02237 1.91772 A16 1.91679 -0.00844 0.00000 0.02499 0.02370 1.94049 A17 1.85526 -0.00770 0.00000 -0.03572 -0.03547 1.81979 A18 1.88651 -0.00805 0.00000 -0.02321 -0.02323 1.86328 A19 1.47836 0.05335 0.00000 0.00933 0.00954 1.48790 A20 2.11290 -0.02429 0.00000 0.01959 0.01931 2.13222 A21 2.02252 0.00162 0.00000 0.01337 0.01291 2.03543 A22 1.86172 -0.01571 0.00000 -0.05543 -0.05584 1.80589 A23 1.98348 -0.02837 0.00000 -0.02390 -0.02390 1.95958 A24 1.94429 0.01436 0.00000 0.01558 0.01357 1.95786 A25 1.47513 0.05264 0.00000 0.01017 0.01037 1.48550 A26 2.01929 0.00176 0.00000 0.01210 0.01162 2.03091 A27 2.11608 -0.02433 0.00000 0.01990 0.01974 2.13582 A28 1.98331 -0.02815 0.00000 -0.02503 -0.02505 1.95827 A29 1.86651 -0.01533 0.00000 -0.05349 -0.05389 1.81262 A30 1.94345 0.01433 0.00000 0.01558 0.01361 1.95706 D1 0.00506 0.00005 0.00000 0.00159 0.00159 0.00664 D2 -2.03631 -0.03858 0.00000 -0.05651 -0.05670 -2.09300 D3 2.04979 0.03865 0.00000 0.06022 0.06043 2.11022 D4 0.00843 0.00002 0.00000 0.00212 0.00215 0.01057 D5 1.21039 0.00200 0.00000 0.02162 0.02087 1.23126 D6 -3.08962 -0.00376 0.00000 -0.00009 -0.00077 -3.09040 D7 -0.64858 -0.00989 0.00000 0.07660 0.07659 -0.57199 D8 -3.00579 0.02884 0.00000 0.06913 0.06893 -2.93686 D9 -1.02261 0.02308 0.00000 0.04742 0.04728 -0.97533 D10 1.41843 0.01695 0.00000 0.12410 0.12465 1.54307 D11 -1.21338 -0.00181 0.00000 -0.02047 -0.01969 -1.23307 D12 0.64168 0.00991 0.00000 -0.07817 -0.07818 0.56351 D13 3.08453 0.00360 0.00000 0.00016 0.00085 3.08538 D14 3.00672 -0.02866 0.00000 -0.06785 -0.06761 2.93911 D15 -1.42140 -0.01694 0.00000 -0.12555 -0.12610 -1.54750 D16 1.02144 -0.02325 0.00000 -0.04722 -0.04707 0.97437 D17 0.02944 -0.00002 0.00000 0.00677 0.00677 0.03621 D18 2.15677 0.02443 0.00000 0.07528 0.07608 2.23285 D19 -2.00436 0.00242 0.00000 0.04358 0.04412 -1.96024 D20 -2.10929 -0.02438 0.00000 -0.06403 -0.06484 -2.17413 D21 0.01804 0.00007 0.00000 0.00448 0.00446 0.02251 D22 2.14010 -0.02193 0.00000 -0.02722 -0.02749 2.11261 D23 2.05442 -0.00263 0.00000 -0.03264 -0.03326 2.02115 D24 -2.10144 0.02182 0.00000 0.03587 0.03604 -2.06539 D25 0.02062 -0.00019 0.00000 0.00417 0.00409 0.02470 D26 3.12587 -0.00501 0.00000 -0.00741 -0.00707 3.11880 D27 1.01625 0.00587 0.00000 -0.02671 -0.02618 0.99007 D28 -1.13317 0.01722 0.00000 0.00876 0.00844 -1.12473 D29 -1.09010 -0.02323 0.00000 -0.00807 -0.00796 -1.09805 D30 3.08347 -0.01236 0.00000 -0.02737 -0.02707 3.05640 D31 0.93405 -0.00100 0.00000 0.00809 0.00755 0.94160 D32 1.06864 -0.03084 0.00000 -0.01167 -0.01132 1.05732 D33 -1.04098 -0.01997 0.00000 -0.03097 -0.03043 -1.07141 D34 3.09279 -0.00862 0.00000 0.00449 0.00419 3.09697 D35 -1.09958 0.03095 0.00000 0.00348 0.00307 -1.09652 D36 -3.11874 0.00882 0.00000 -0.01165 -0.01138 -3.13012 D37 1.01275 0.02004 0.00000 0.02355 0.02297 1.03572 D38 3.12661 0.00487 0.00000 -0.00209 -0.00246 3.12416 D39 1.10746 -0.01727 0.00000 -0.01722 -0.01690 1.09056 D40 -1.04424 -0.00605 0.00000 0.01798 0.01744 -1.02679 D41 1.06968 0.02279 0.00000 -0.00083 -0.00101 1.06868 D42 -0.94947 0.00066 0.00000 -0.01597 -0.01545 -0.96492 D43 -3.10117 0.01188 0.00000 0.01923 0.01890 -3.08227 Item Value Threshold Converged? Maximum Force 0.377330 0.000450 NO RMS Force 0.045245 0.000300 NO Maximum Displacement 0.101281 0.001800 NO RMS Displacement 0.036444 0.001200 NO Predicted change in Energy=-3.647401D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.225531 -0.017178 0.083901 2 6 0 -0.243557 1.261750 0.087861 3 1 0 -0.390329 -0.597333 -0.623477 4 1 0 -1.094178 1.306860 -0.612763 5 6 0 1.698155 1.906364 1.657303 6 1 0 2.539567 2.605778 1.666584 7 1 0 0.987007 2.123420 2.454890 8 6 0 2.104274 0.723218 1.653531 9 1 0 3.198341 0.697340 1.697717 10 1 0 1.663657 0.101161 2.433164 11 6 0 0.662331 2.325560 -0.301751 12 1 0 1.434679 2.178911 -1.028612 13 1 0 0.251701 3.316869 -0.341074 14 6 0 1.609512 -0.242840 -0.297055 15 1 0 1.932446 -1.266200 -0.336458 16 1 0 2.111908 0.366808 -1.019867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362247 0.000000 3 H 1.102835 1.995929 0.000000 4 H 1.995005 1.102934 2.030140 0.000000 5 C 2.888638 2.578550 3.978972 3.648250 0.000000 6 H 3.839212 3.470527 4.908012 4.481820 1.094185 7 H 3.283839 2.803496 4.333116 3.795866 1.090408 8 C 2.557655 2.872916 3.626522 3.963182 1.250912 9 H 3.457245 3.841466 4.465722 4.912794 1.927156 10 H 2.757037 3.238037 3.748307 4.282176 1.965174 11 C 2.414113 1.450559 3.123284 2.054215 2.255338 12 H 2.742723 2.214537 3.346986 2.707124 2.712534 13 H 3.361125 2.157031 3.976548 2.434203 2.841702 14 C 1.453084 2.417812 2.057080 3.132280 2.906277 15 H 2.156459 3.362375 2.434141 3.982138 3.754349 16 H 2.219046 2.752489 2.710697 3.365771 3.115873 6 7 8 9 10 6 H 0.000000 7 H 1.806803 0.000000 8 C 1.932274 1.962403 0.000000 9 H 2.019180 2.738068 1.095265 0.000000 10 H 2.761878 2.132572 1.090380 1.803211 0.000000 11 C 2.734388 2.783046 2.910296 3.616673 3.664747 12 H 2.943989 3.512588 3.124306 3.569093 4.043930 13 H 3.125807 3.127685 3.759987 4.438614 4.475579 14 C 3.582667 3.682377 2.232228 2.717983 2.752338 15 H 4.401475 4.491659 2.819107 3.097716 3.100440 16 H 3.523194 4.052780 2.697062 2.945310 3.492123 11 12 13 14 15 11 C 0.000000 12 H 1.070680 0.000000 13 H 1.073712 1.779633 0.000000 14 C 2.737490 2.535866 3.810133 0.000000 15 H 3.809873 3.549033 4.881542 1.073827 0.000000 16 H 2.540408 1.934537 3.553026 1.070761 1.779317 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 1.054477 -0.690356 -0.569558 2 6 0 1.065858 0.671829 -0.575858 3 1 0 2.098946 -1.034146 -0.654051 4 1 0 2.115868 0.995858 -0.670446 5 6 0 -1.477587 0.636155 -0.153320 6 1 0 -2.184305 1.012449 0.592462 7 1 0 -1.650764 1.084077 -1.132281 8 6 0 -1.470091 -0.614665 -0.166537 9 1 0 -2.201789 -1.006172 0.548268 10 1 0 -1.615512 -1.048066 -1.156458 11 6 0 0.526909 1.367367 0.577348 12 1 0 0.593105 0.965625 1.567588 13 1 0 0.597021 2.438756 0.569107 14 6 0 0.491500 -1.369884 0.584891 15 1 0 0.542653 -2.442474 0.578672 16 1 0 0.558381 -0.968585 1.575353 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5058635 3.6876542 2.5722323 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 229.8364687662 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= 7.22D-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\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\DA_TS_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.000246 -0.006272 0.001181 Ang= 0.73 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724146. 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) = -231.395298882 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0004 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 0.015126887 -0.001473445 -0.096344680 2 6 0.009717827 0.010279450 -0.096587496 3 1 -0.011623917 -0.024428949 0.043994648 4 1 -0.024298433 0.011075902 0.044184608 5 6 -0.062055140 0.239920039 -0.005094774 6 1 -0.021349830 0.012194423 -0.010339366 7 1 -0.007037283 0.014709876 -0.023118257 8 6 0.101160958 -0.227924283 -0.003785515 9 1 -0.008888948 -0.023355041 -0.011509199 10 1 0.003907154 -0.014498855 -0.022743452 11 6 -0.007681534 0.002143001 0.075799984 12 1 0.012026278 -0.006236320 0.011389335 13 1 0.000364426 0.002756501 0.003262811 14 6 -0.006376109 -0.005917745 0.076330010 15 1 0.002204748 -0.001832352 0.003262515 16 1 0.004802916 0.012587798 0.011298828 ------------------------------------------------------------------- Cartesian Forces: Max 0.239920039 RMS 0.058344059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.256689782 RMS 0.032043017 Search for a saddle point. Step number 4 out of a maximum of 99 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 --- -0.04080 0.00385 0.00839 0.01576 0.02011 Eigenvalues --- 0.02080 0.02799 0.02941 0.03384 0.03878 Eigenvalues --- 0.04366 0.05466 0.05596 0.05752 0.05820 Eigenvalues --- 0.06562 0.06691 0.07230 0.07739 0.09898 Eigenvalues --- 0.10472 0.11341 0.14403 0.15311 0.20157 Eigenvalues --- 0.20184 0.22514 0.25333 0.26241 0.27578 Eigenvalues --- 0.28605 0.28623 0.29688 0.29847 0.30459 Eigenvalues --- 0.35367 0.40047 0.40365 0.41006 0.41242 Eigenvalues --- 0.74161 2.07708 Eigenvectors required to have negative eigenvalues: R12 R9 D7 D12 D10 1 -0.59930 -0.57082 -0.20797 0.20247 -0.16875 D15 D20 D5 D11 A19 1 0.16635 0.13772 -0.10720 0.10626 0.10161 RFO step: Lambda0=1.991413213D-02 Lambda=-1.21405115D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.538 Iteration 1 RMS(Cart)= 0.04064703 RMS(Int)= 0.00197086 Iteration 2 RMS(Cart)= 0.00157782 RMS(Int)= 0.00087798 Iteration 3 RMS(Cart)= 0.00000233 RMS(Int)= 0.00087797 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087797 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57427 0.04719 0.00000 0.03591 0.03584 2.61011 R2 2.08406 -0.00888 0.00000 -0.01533 -0.01533 2.06873 R3 2.74593 0.00113 0.00000 -0.05740 -0.05745 2.68848 R4 2.08424 -0.00887 0.00000 -0.01540 -0.01540 2.06884 R5 2.74116 0.00185 0.00000 -0.05511 -0.05513 2.68604 R6 2.06771 -0.00871 0.00000 -0.01306 -0.01306 2.05465 R7 2.06057 -0.00939 0.00000 -0.01506 -0.01506 2.04552 R8 2.36388 0.25669 0.00000 0.07736 0.07744 2.44132 R9 4.26197 -0.04043 0.00000 0.13019 0.13020 4.39217 R10 2.06975 -0.00879 0.00000 -0.01436 -0.01436 2.05539 R11 2.06052 -0.00957 0.00000 -0.01505 -0.01505 2.04547 R12 4.21830 -0.04111 0.00000 0.13793 0.13796 4.35626 R13 2.02329 0.00180 0.00000 0.00098 0.00098 2.02427 R14 2.02902 0.00229 0.00000 0.00229 0.00229 2.03131 R15 2.02924 0.00229 0.00000 0.00226 0.00226 2.03150 R16 2.02345 0.00179 0.00000 0.00091 0.00091 2.02436 A1 1.87911 0.00468 0.00000 0.02924 0.02718 1.90629 A2 2.06523 0.00922 0.00000 0.01213 0.01185 2.07708 A3 1.85669 0.01943 0.00000 0.05056 0.04884 1.90553 A4 1.87772 0.00455 0.00000 0.02996 0.02779 1.90551 A5 2.06314 0.01014 0.00000 0.01371 0.01342 2.07656 A6 1.85566 0.01923 0.00000 0.05085 0.04902 1.90468 A7 1.94773 -0.00597 0.00000 0.02200 0.01908 1.96681 A8 1.93366 0.02704 0.00000 0.04160 0.04043 1.97409 A9 1.81495 -0.00736 0.00000 -0.04283 -0.04243 1.77252 A10 1.98474 0.00905 0.00000 0.02754 0.02650 2.01123 A11 1.87427 -0.01001 0.00000 -0.04757 -0.04733 1.82694 A12 1.89894 -0.01622 0.00000 -0.01176 -0.01162 1.88732 A13 1.92466 0.02807 0.00000 0.04720 0.04581 1.97048 A14 1.98913 0.00889 0.00000 0.02454 0.02328 2.01241 A15 1.91772 -0.01734 0.00000 -0.01842 -0.01830 1.89943 A16 1.94049 -0.00599 0.00000 0.02469 0.02178 1.96227 A17 1.81979 -0.00780 0.00000 -0.04713 -0.04655 1.77325 A18 1.86328 -0.00921 0.00000 -0.04146 -0.04117 1.82211 A19 1.48790 0.04123 0.00000 0.03030 0.03061 1.51852 A20 2.13222 -0.01607 0.00000 0.01119 0.01148 2.14370 A21 2.03543 0.00174 0.00000 0.01078 0.01045 2.04588 A22 1.80589 -0.01738 0.00000 -0.07510 -0.07571 1.73018 A23 1.95958 -0.02046 0.00000 -0.02180 -0.02216 1.93742 A24 1.95786 0.01067 0.00000 0.01816 0.01587 1.97373 A25 1.48550 0.04078 0.00000 0.03249 0.03284 1.51834 A26 2.03091 0.00188 0.00000 0.01170 0.01142 2.04233 A27 2.13582 -0.01621 0.00000 0.00978 0.01011 2.14593 A28 1.95827 -0.02032 0.00000 -0.02188 -0.02232 1.93595 A29 1.81262 -0.01704 0.00000 -0.07644 -0.07709 1.73553 A30 1.95706 0.01066 0.00000 0.01848 0.01615 1.97321 D1 0.00664 0.00009 0.00000 -0.00065 -0.00063 0.00601 D2 -2.09300 -0.03594 0.00000 -0.10143 -0.10189 -2.19490 D3 2.11022 0.03604 0.00000 0.09862 0.09908 2.20931 D4 0.01057 0.00001 0.00000 -0.00216 -0.00218 0.00840 D5 1.23126 -0.00387 0.00000 -0.00016 -0.00109 1.23017 D6 -3.09040 -0.00602 0.00000 -0.00712 -0.00784 -3.09824 D7 -0.57199 -0.00840 0.00000 0.06935 0.06899 -0.50300 D8 -2.93686 0.02418 0.00000 0.08738 0.08750 -2.84936 D9 -0.97533 0.02202 0.00000 0.08042 0.08075 -0.89458 D10 1.54307 0.01965 0.00000 0.15689 0.15758 1.70066 D11 -1.23307 0.00414 0.00000 0.00176 0.00271 -1.23036 D12 0.56351 0.00845 0.00000 -0.06743 -0.06707 0.49643 D13 3.08538 0.00599 0.00000 0.00961 0.01037 3.09575 D14 2.93911 -0.02398 0.00000 -0.08745 -0.08759 2.85152 D15 -1.54750 -0.01967 0.00000 -0.15664 -0.15737 -1.70487 D16 0.97437 -0.02213 0.00000 -0.07960 -0.07993 0.89445 D17 0.03621 -0.00023 0.00000 -0.01201 -0.01212 0.02409 D18 2.23285 0.02153 0.00000 0.07869 0.08000 2.31285 D19 -1.96024 0.00321 0.00000 0.02869 0.02951 -1.93073 D20 -2.17413 -0.02184 0.00000 -0.09835 -0.09972 -2.27385 D21 0.02251 -0.00007 0.00000 -0.00765 -0.00760 0.01491 D22 2.11261 -0.01839 0.00000 -0.05765 -0.05809 2.05452 D23 2.02115 -0.00363 0.00000 -0.04753 -0.04836 1.97279 D24 -2.06539 0.01814 0.00000 0.04317 0.04375 -2.02164 D25 0.02470 -0.00018 0.00000 -0.00683 -0.00674 0.01797 D26 3.11880 -0.00330 0.00000 0.00136 0.00122 3.12002 D27 0.99007 0.00464 0.00000 -0.01328 -0.01291 0.97716 D28 -1.12473 0.01344 0.00000 0.02321 0.02228 -1.10245 D29 -1.09805 -0.01825 0.00000 -0.01607 -0.01568 -1.11373 D30 3.05640 -0.01031 0.00000 -0.03071 -0.02981 3.02659 D31 0.94160 -0.00150 0.00000 0.00579 0.00538 0.94698 D32 1.05732 -0.02316 0.00000 -0.01895 -0.01845 1.03887 D33 -1.07141 -0.01522 0.00000 -0.03359 -0.03258 -1.10399 D34 3.09697 -0.00641 0.00000 0.00291 0.00261 3.09958 D35 -1.09652 0.02331 0.00000 0.02804 0.02763 -1.06888 D36 -3.13012 0.00661 0.00000 0.00427 0.00464 -3.12547 D37 1.03572 0.01537 0.00000 0.04171 0.04073 1.07645 D38 3.12416 0.00317 0.00000 0.00756 0.00762 3.13177 D39 1.09056 -0.01353 0.00000 -0.01620 -0.01538 1.07518 D40 -1.02679 -0.00478 0.00000 0.02123 0.02071 -1.00608 D41 1.06868 0.01777 0.00000 0.02037 0.02011 1.08878 D42 -0.96492 0.00107 0.00000 -0.00340 -0.00288 -0.96781 D43 -3.08227 0.00982 0.00000 0.03404 0.03320 -3.04907 Item Value Threshold Converged? Maximum Force 0.256690 0.000450 NO RMS Force 0.032043 0.000300 NO Maximum Displacement 0.113293 0.001800 NO RMS Displacement 0.040215 0.001200 NO Predicted change in Energy=-4.706071D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.229352 -0.025635 0.026065 2 6 0 -0.244830 1.271627 0.028570 3 1 0 -0.414560 -0.643523 -0.607978 4 1 0 -1.139754 1.328628 -0.599452 5 6 0 1.717302 1.934308 1.698318 6 1 0 2.520984 2.665730 1.662501 7 1 0 0.976951 2.164104 2.453800 8 6 0 2.141768 0.714144 1.696276 9 1 0 3.227066 0.643599 1.683178 10 1 0 1.694826 0.067599 2.440486 11 6 0 0.638583 2.328403 -0.322360 12 1 0 1.468219 2.195243 -0.986771 13 1 0 0.229093 3.321793 -0.353220 14 6 0 1.589466 -0.262364 -0.317551 15 1 0 1.913955 -1.286757 -0.349247 16 1 0 2.142623 0.373589 -0.978721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381211 0.000000 3 H 1.094723 2.025290 0.000000 4 H 2.024784 1.094783 2.101275 0.000000 5 C 2.975198 2.660294 4.063133 3.716095 0.000000 6 H 3.895247 3.501854 4.972288 4.506138 1.087275 7 H 3.353768 2.858497 4.381045 3.807993 1.082441 8 C 2.644658 2.964436 3.699684 4.051709 1.291889 9 H 3.490012 3.896948 4.490826 4.974814 1.986340 10 H 2.825904 3.321036 3.774697 4.343531 2.008960 11 C 2.414615 1.421389 3.165917 2.058837 2.324239 12 H 2.737322 2.195113 3.427380 2.775348 2.709212 13 H 3.368847 2.138585 4.025285 2.430448 2.889409 14 C 1.422682 2.416106 2.060522 3.171649 2.984198 15 H 2.137563 3.368743 2.429542 4.028396 3.821840 16 H 2.197631 2.742451 2.776896 3.439468 3.127823 6 7 8 9 10 6 H 0.000000 7 H 1.806051 0.000000 8 C 1.988375 2.008240 0.000000 9 H 2.141960 2.822908 1.087667 0.000000 10 H 2.835151 2.216045 1.082416 1.803621 0.000000 11 C 2.756247 2.801527 2.990032 3.682525 3.722929 12 H 2.889345 3.475606 3.137844 3.553839 4.040335 13 H 3.121909 3.127122 3.828654 4.506382 4.532432 14 C 3.655416 3.734074 2.305234 2.739602 2.779702 15 H 4.476357 4.543511 2.870483 3.095365 3.108844 16 H 3.517545 4.043134 2.696588 2.886975 3.461954 11 12 13 14 15 11 C 0.000000 12 H 1.071200 0.000000 13 H 1.074922 1.790511 0.000000 14 C 2.759760 2.549978 3.833805 0.000000 15 H 3.833625 3.567835 4.906884 1.075026 0.000000 16 H 2.552302 1.942501 3.569979 1.071245 1.790329 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 1.088852 -0.699306 -0.542042 2 6 0 1.099484 0.681854 -0.547223 3 1 0 2.105640 -1.068202 -0.710790 4 1 0 2.121108 1.032969 -0.724854 5 6 0 -1.532307 0.655381 -0.159747 6 1 0 -2.184954 1.074269 0.602323 7 1 0 -1.664555 1.124158 -1.126409 8 6 0 -1.528746 -0.636463 -0.169960 9 1 0 -2.198407 -1.067418 0.570885 10 1 0 -1.643901 -1.091711 -1.145210 11 6 0 0.554156 1.378876 0.565038 12 1 0 0.540638 0.971589 1.555695 13 1 0 0.616077 2.451925 0.551283 14 6 0 0.523223 -1.380703 0.571414 15 1 0 0.568646 -2.454720 0.561174 16 1 0 0.511740 -0.970690 1.561021 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4512811 3.5412331 2.4583740 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 227.3768921276 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= 7.80D-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\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\DA_TS_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000186 0.000022 -0.000400 Ang= 0.05 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724052. 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) = -231.444436337 A.U. after 13 cycles NFock= 13 Conv=0.70D-08 -V/T= 2.0010 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 0.014489889 0.006024882 -0.084890447 2 6 0.014151883 0.004524812 -0.085229617 3 1 -0.009109971 -0.023078141 0.041917619 4 1 -0.021562317 0.011744927 0.042046541 5 6 -0.027362655 0.134662810 0.004336681 6 1 -0.015320478 0.008049115 -0.011117197 7 1 -0.008380431 0.010124284 -0.019223830 8 6 0.063184776 -0.122867222 0.005487973 9 1 -0.006729834 -0.016057080 -0.012037372 10 1 0.000116754 -0.012384842 -0.018806045 11 6 -0.013753471 0.002442712 0.054247659 12 1 0.012306619 -0.003942454 0.014737446 13 1 0.000092266 0.001524147 -0.000265549 14 6 -0.009995547 -0.010679031 0.054391015 15 1 0.001227460 -0.001059657 -0.000296910 16 1 0.006645057 0.010970737 0.014702032 ------------------------------------------------------------------- Cartesian Forces: Max 0.134662810 RMS 0.037277686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.147062064 RMS 0.020206694 Search for a saddle point. Step number 5 out of a maximum of 99 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 --- -0.04590 0.00401 0.00838 0.01574 0.02011 Eigenvalues --- 0.02075 0.02757 0.02889 0.03373 0.03964 Eigenvalues --- 0.04346 0.05461 0.05607 0.05737 0.05801 Eigenvalues --- 0.06540 0.06555 0.07223 0.07655 0.09621 Eigenvalues --- 0.10439 0.11294 0.14118 0.15167 0.19894 Eigenvalues --- 0.19934 0.22439 0.25221 0.26210 0.27480 Eigenvalues --- 0.28603 0.28604 0.29620 0.29835 0.30401 Eigenvalues --- 0.34660 0.40046 0.40338 0.41005 0.41225 Eigenvalues --- 0.73787 2.05207 Eigenvectors required to have negative eigenvalues: R12 R9 D7 D12 D10 1 0.59748 0.57095 0.19922 -0.19560 0.17337 D15 D20 D18 R3 D11 1 -0.17120 -0.14625 0.11040 -0.10233 -0.10117 RFO step: Lambda0=2.181495445D-03 Lambda=-9.13431797D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.780 Iteration 1 RMS(Cart)= 0.05490733 RMS(Int)= 0.00343669 Iteration 2 RMS(Cart)= 0.00315535 RMS(Int)= 0.00176847 Iteration 3 RMS(Cart)= 0.00001006 RMS(Int)= 0.00176845 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00176845 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61011 0.03234 0.00000 0.03323 0.03378 2.64389 R2 2.06873 -0.00589 0.00000 -0.02032 -0.02032 2.04840 R3 2.68848 -0.00269 0.00000 -0.05412 -0.05384 2.63464 R4 2.06884 -0.00588 0.00000 -0.02029 -0.02029 2.04855 R5 2.68604 -0.00248 0.00000 -0.05337 -0.05310 2.63293 R6 2.05465 -0.00554 0.00000 -0.01268 -0.01268 2.04197 R7 2.04552 -0.00554 0.00000 -0.01230 -0.01230 2.03322 R8 2.44132 0.14706 0.00000 0.07628 0.07572 2.51704 R9 4.39217 -0.02575 0.00000 0.00492 0.00473 4.39690 R10 2.05539 -0.00553 0.00000 -0.01301 -0.01301 2.04238 R11 2.04547 -0.00558 0.00000 -0.01227 -0.01227 2.03320 R12 4.35626 -0.02592 0.00000 0.01022 0.01006 4.36632 R13 2.02427 0.00088 0.00000 0.00109 0.00109 2.02537 R14 2.03131 0.00138 0.00000 0.00201 0.00201 2.03331 R15 2.03150 0.00139 0.00000 0.00200 0.00200 2.03351 R16 2.02436 0.00087 0.00000 0.00102 0.00102 2.02538 A1 1.90629 0.00549 0.00000 0.05180 0.04562 1.95191 A2 2.07708 0.00575 0.00000 0.01539 0.01374 2.09082 A3 1.90553 0.01548 0.00000 0.07710 0.07188 1.97741 A4 1.90551 0.00544 0.00000 0.05189 0.04564 1.95115 A5 2.07656 0.00613 0.00000 0.01628 0.01454 2.09110 A6 1.90468 0.01540 0.00000 0.07754 0.07224 1.97691 A7 1.96681 -0.00377 0.00000 0.01589 0.01125 1.97807 A8 1.97409 0.01801 0.00000 0.05094 0.04977 2.02385 A9 1.77252 -0.00720 0.00000 -0.05006 -0.04930 1.72322 A10 2.01123 0.00621 0.00000 0.02754 0.02639 2.03762 A11 1.82694 -0.00981 0.00000 -0.06654 -0.06580 1.76114 A12 1.88732 -0.00848 0.00000 -0.00106 -0.00204 1.88528 A13 1.97048 0.01851 0.00000 0.05372 0.05241 2.02289 A14 2.01241 0.00611 0.00000 0.02633 0.02503 2.03744 A15 1.89943 -0.00910 0.00000 -0.00505 -0.00600 1.89343 A16 1.96227 -0.00376 0.00000 0.01706 0.01246 1.97473 A17 1.77325 -0.00741 0.00000 -0.05211 -0.05118 1.72207 A18 1.82211 -0.00935 0.00000 -0.06300 -0.06227 1.75984 A19 1.51852 0.02904 0.00000 0.07232 0.07271 1.59123 A20 2.14370 -0.00872 0.00000 -0.00274 -0.00070 2.14299 A21 2.04588 0.00139 0.00000 0.00963 0.00940 2.05527 A22 1.73018 -0.01704 0.00000 -0.10340 -0.10428 1.62590 A23 1.93742 -0.01321 0.00000 -0.02347 -0.02463 1.91279 A24 1.97373 0.00687 0.00000 0.02037 0.01731 1.99103 A25 1.51834 0.02893 0.00000 0.07320 0.07362 1.59196 A26 2.04233 0.00151 0.00000 0.01050 0.01026 2.05259 A27 2.14593 -0.00885 0.00000 -0.00356 -0.00149 2.14444 A28 1.93595 -0.01322 0.00000 -0.02378 -0.02503 1.91092 A29 1.73553 -0.01686 0.00000 -0.10365 -0.10454 1.63099 A30 1.97321 0.00686 0.00000 0.02045 0.01736 1.99056 D1 0.00601 0.00005 0.00000 -0.00043 -0.00043 0.00559 D2 -2.19490 -0.03197 0.00000 -0.17248 -0.17328 -2.36818 D3 2.20931 0.03201 0.00000 0.17066 0.17148 2.38079 D4 0.00840 -0.00001 0.00000 -0.00139 -0.00138 0.00702 D5 1.23017 -0.00711 0.00000 -0.03959 -0.04120 1.18897 D6 -3.09824 -0.00656 0.00000 -0.02625 -0.02714 -3.12537 D7 -0.50300 -0.00528 0.00000 0.03679 0.03576 -0.46723 D8 -2.84936 0.02009 0.00000 0.11944 0.12004 -2.72932 D9 -0.89458 0.02064 0.00000 0.13277 0.13410 -0.76048 D10 1.70066 0.02192 0.00000 0.19582 0.19700 1.89766 D11 -1.23036 0.00732 0.00000 0.04060 0.04222 -1.18814 D12 0.49643 0.00532 0.00000 -0.03605 -0.03501 0.46142 D13 3.09575 0.00660 0.00000 0.02714 0.02807 3.12382 D14 2.85152 -0.01995 0.00000 -0.11919 -0.11981 2.73171 D15 -1.70487 -0.02195 0.00000 -0.19584 -0.19705 -1.90192 D16 0.89445 -0.02067 0.00000 -0.13264 -0.13396 0.76049 D17 0.02409 -0.00024 0.00000 -0.00587 -0.00594 0.01815 D18 2.31285 0.01863 0.00000 0.09845 0.10012 2.41297 D19 -1.93073 0.00417 0.00000 0.03134 0.03224 -1.89849 D20 -2.27385 -0.01899 0.00000 -0.10821 -0.10992 -2.38377 D21 0.01491 -0.00012 0.00000 -0.00388 -0.00386 0.01105 D22 2.05452 -0.01459 0.00000 -0.07100 -0.07174 1.98278 D23 1.97279 -0.00452 0.00000 -0.04029 -0.04124 1.93155 D24 -2.02164 0.01435 0.00000 0.06404 0.06482 -1.95682 D25 0.01797 -0.00011 0.00000 -0.00307 -0.00306 0.01491 D26 3.12002 -0.00207 0.00000 -0.00742 -0.00849 3.11154 D27 0.97716 0.00290 0.00000 -0.01177 -0.01107 0.96609 D28 -1.10245 0.00934 0.00000 0.02904 0.02723 -1.07523 D29 -1.11373 -0.01269 0.00000 -0.03445 -0.03406 -1.14779 D30 3.02659 -0.00772 0.00000 -0.03880 -0.03665 2.98994 D31 0.94698 -0.00128 0.00000 0.00200 0.00165 0.94863 D32 1.03887 -0.01540 0.00000 -0.04012 -0.03990 0.99897 D33 -1.10399 -0.01043 0.00000 -0.04447 -0.04249 -1.14648 D34 3.09958 -0.00399 0.00000 -0.00367 -0.00419 3.09539 D35 -1.06888 0.01552 0.00000 0.04441 0.04419 -1.02469 D36 -3.12547 0.00407 0.00000 0.00684 0.00739 -3.11808 D37 1.07645 0.01052 0.00000 0.04813 0.04614 1.12258 D38 3.13177 0.00206 0.00000 0.01173 0.01271 -3.13871 D39 1.07518 -0.00940 0.00000 -0.02583 -0.02409 1.05109 D40 -1.00608 -0.00294 0.00000 0.01545 0.01465 -0.99143 D41 1.08878 0.01246 0.00000 0.03634 0.03602 1.12480 D42 -0.96781 0.00101 0.00000 -0.00122 -0.00078 -0.96859 D43 -3.04907 0.00747 0.00000 0.04006 0.03796 -3.01111 Item Value Threshold Converged? Maximum Force 0.147062 0.000450 NO RMS Force 0.020207 0.000300 NO Maximum Displacement 0.181497 0.001800 NO RMS Displacement 0.054559 0.001200 NO Predicted change in Energy=-5.683870D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.227621 -0.035587 -0.054124 2 6 0 -0.251948 1.278741 -0.052331 3 1 0 -0.435025 -0.705834 -0.589528 4 1 0 -1.193841 1.364190 -0.582134 5 6 0 1.734430 1.961378 1.701454 6 1 0 2.491239 2.727705 1.614260 7 1 0 0.962333 2.203629 2.410548 8 6 0 2.174795 0.704321 1.700825 9 1 0 3.246037 0.579358 1.630714 10 1 0 1.715415 0.030154 2.402309 11 6 0 0.620537 2.334775 -0.306914 12 1 0 1.512363 2.222899 -0.890727 13 1 0 0.213318 3.330699 -0.313943 14 6 0 1.577561 -0.280135 -0.302382 15 1 0 1.905372 -1.305043 -0.310505 16 1 0 2.190836 0.379239 -0.883628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399088 0.000000 3 H 1.083968 2.064130 0.000000 4 H 2.063667 1.084045 2.204735 0.000000 5 C 3.056207 2.736322 4.131483 3.761141 0.000000 6 H 3.942493 3.521661 5.020845 4.501459 1.080564 7 H 3.410058 2.897528 4.406590 3.782841 1.075933 8 C 2.723747 3.048376 3.747721 4.122503 1.331959 9 H 3.511079 3.944322 4.486804 5.022467 2.049376 10 H 2.872615 3.384486 3.757281 4.376108 2.054552 11 C 2.415968 1.393288 3.231003 2.075993 2.326742 12 H 2.729693 2.169594 3.529946 2.855897 2.614787 13 H 3.376328 2.120247 4.097547 2.432936 2.872394 14 C 1.394193 2.416552 2.077059 3.234615 3.010705 15 H 2.119457 3.375888 2.431946 4.099232 3.840144 16 H 2.171260 2.732646 2.856400 3.537946 3.064983 6 7 8 9 10 6 H 0.000000 7 H 1.801744 0.000000 8 C 2.049808 2.054676 0.000000 9 H 2.277144 2.908901 1.080783 0.000000 10 H 2.915425 2.300259 1.075923 1.799941 0.000000 11 C 2.710135 2.742010 3.017468 3.705286 3.721549 12 H 2.736418 3.346837 3.075879 3.473401 3.961495 13 H 3.044748 3.042065 3.847667 4.533095 4.530774 14 C 3.681769 3.729286 2.310558 2.694327 2.725919 15 H 4.506774 4.539187 2.855797 3.019383 3.029553 16 H 3.441653 3.960961 2.604867 2.734120 3.338453 11 12 13 14 15 11 C 0.000000 12 H 1.071778 0.000000 13 H 1.075984 1.802059 0.000000 14 C 2.784541 2.572077 3.859976 0.000000 15 H 3.859933 3.596872 4.934892 1.076086 0.000000 16 H 2.573433 1.964551 3.598087 1.071787 1.801878 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 1.150695 -0.708283 -0.481411 2 6 0 1.161201 0.690757 -0.486078 3 1 0 2.123210 -1.119609 -0.726385 4 1 0 2.138743 1.085034 -0.739280 5 6 0 -1.557922 0.674849 -0.180175 6 1 0 -2.163850 1.142335 0.582666 7 1 0 -1.622418 1.165300 -1.135649 8 6 0 -1.556817 -0.657080 -0.188908 9 1 0 -2.176067 -1.134633 0.557124 10 1 0 -1.609917 -1.134870 -1.151461 11 6 0 0.534495 1.391584 0.542189 12 1 0 0.400522 0.984313 1.524477 13 1 0 0.577098 2.466371 0.514655 14 6 0 0.505846 -1.392804 0.547849 15 1 0 0.532610 -2.468310 0.524758 16 1 0 0.375079 -0.980069 1.528296 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4329854 3.4916404 2.3789074 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 226.2377619570 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= 8.15D-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\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\DA_TS_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 0.000188 0.011269 -0.000168 Ang= 1.29 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723890. 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) = -231.503539363 A.U. after 13 cycles NFock= 13 Conv=0.65D-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 0.007106143 0.017213652 -0.069777965 2 6 0.015741082 -0.008764168 -0.070105698 3 1 -0.007587218 -0.019284016 0.037168791 4 1 -0.017970004 0.009869708 0.037228426 5 6 -0.007217168 0.061050762 0.006613416 6 1 -0.008707251 0.004063782 -0.009932453 7 1 -0.007857057 0.005567805 -0.013588170 8 6 0.032926461 -0.052454958 0.007566062 9 1 -0.004163102 -0.008644057 -0.010590642 10 1 -0.002351634 -0.008832338 -0.013174655 11 6 -0.010320757 0.004901101 0.037971089 12 1 0.008836455 -0.002407732 0.014057374 13 1 0.000779263 0.000755999 -0.002638791 14 6 -0.005504010 -0.010550363 0.037884577 15 1 0.001228009 -0.000032047 -0.002670968 16 1 0.005060787 0.007546871 0.013989606 ------------------------------------------------------------------- Cartesian Forces: Max 0.070105698 RMS 0.023471516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066609801 RMS 0.011433624 Search for a saddle point. Step number 6 out of a maximum of 99 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 --- -0.04276 0.00400 0.00836 0.01567 0.01961 Eigenvalues --- 0.02066 0.02694 0.02837 0.03350 0.04128 Eigenvalues --- 0.04300 0.05089 0.05436 0.05700 0.05724 Eigenvalues --- 0.06043 0.06533 0.07256 0.07507 0.09354 Eigenvalues --- 0.10355 0.11159 0.13882 0.14899 0.19415 Eigenvalues --- 0.19726 0.22312 0.25143 0.26133 0.27295 Eigenvalues --- 0.28573 0.28602 0.29544 0.29830 0.30302 Eigenvalues --- 0.33963 0.40043 0.40319 0.41005 0.41212 Eigenvalues --- 0.73543 2.03076 Eigenvectors required to have negative eigenvalues: R12 R9 D7 D12 D10 1 -0.60802 -0.58341 -0.19111 0.18790 -0.15298 D15 D20 D18 D11 D5 1 0.15094 0.14534 -0.11256 0.10567 -0.10515 RFO step: Lambda0=1.738150585D-03 Lambda=-6.41620672D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.903 Iteration 1 RMS(Cart)= 0.05435514 RMS(Int)= 0.00661660 Iteration 2 RMS(Cart)= 0.00540450 RMS(Int)= 0.00250504 Iteration 3 RMS(Cart)= 0.00004635 RMS(Int)= 0.00250453 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00250453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64389 0.01304 0.00000 0.02370 0.02480 2.66869 R2 2.04840 -0.00180 0.00000 -0.01151 -0.01151 2.03689 R3 2.63464 0.00084 0.00000 -0.03027 -0.02972 2.60493 R4 2.04855 -0.00180 0.00000 -0.01164 -0.01164 2.03691 R5 2.63293 0.00098 0.00000 -0.02870 -0.02814 2.60479 R6 2.04197 -0.00241 0.00000 -0.00761 -0.00761 2.03436 R7 2.03322 -0.00206 0.00000 -0.00497 -0.00497 2.02825 R8 2.51704 0.06661 0.00000 0.06927 0.06817 2.58521 R9 4.39690 -0.01638 0.00000 0.01415 0.01379 4.41070 R10 2.04238 -0.00244 0.00000 -0.00826 -0.00826 2.03413 R11 2.03320 -0.00205 0.00000 -0.00480 -0.00480 2.02840 R12 4.36632 -0.01623 0.00000 0.02683 0.02651 4.39283 R13 2.02537 -0.00005 0.00000 -0.00202 -0.00202 2.02335 R14 2.03331 0.00042 0.00000 0.00005 0.00005 2.03336 R15 2.03351 0.00042 0.00000 0.00002 0.00002 2.03353 R16 2.02538 -0.00005 0.00000 -0.00203 -0.00203 2.02335 A1 1.95191 0.00457 0.00000 0.05805 0.04831 2.00023 A2 2.09082 0.00264 0.00000 0.01426 0.01181 2.10263 A3 1.97741 0.01038 0.00000 0.07526 0.06647 2.04388 A4 1.95115 0.00456 0.00000 0.05811 0.04828 1.99943 A5 2.09110 0.00278 0.00000 0.01470 0.01218 2.10328 A6 1.97691 0.01035 0.00000 0.07585 0.06698 2.04389 A7 1.97807 -0.00190 0.00000 0.01455 0.00855 1.98661 A8 2.02385 0.00985 0.00000 0.05204 0.04999 2.07384 A9 1.72322 -0.00564 0.00000 -0.06205 -0.06076 1.66246 A10 2.03762 0.00356 0.00000 0.02797 0.02635 2.06397 A11 1.76114 -0.00769 0.00000 -0.07516 -0.07409 1.68705 A12 1.88528 -0.00342 0.00000 0.00046 -0.00065 1.88463 A13 2.02289 0.01006 0.00000 0.05421 0.05192 2.07481 A14 2.03744 0.00348 0.00000 0.02666 0.02478 2.06222 A15 1.89343 -0.00381 0.00000 -0.00558 -0.00665 1.88678 A16 1.97473 -0.00186 0.00000 0.01634 0.01049 1.98522 A17 1.72207 -0.00568 0.00000 -0.06308 -0.06159 1.66048 A18 1.75984 -0.00738 0.00000 -0.07049 -0.06942 1.69043 A19 1.59123 0.01770 0.00000 0.06798 0.06905 1.66028 A20 2.14299 -0.00399 0.00000 -0.00716 -0.00511 2.13788 A21 2.05527 0.00147 0.00000 0.01518 0.01457 2.06984 A22 1.62590 -0.01284 0.00000 -0.10211 -0.10286 1.52303 A23 1.91279 -0.00787 0.00000 -0.02727 -0.02881 1.88397 A24 1.99103 0.00322 0.00000 0.01765 0.01454 2.00558 A25 1.59196 0.01770 0.00000 0.06816 0.06922 1.66118 A26 2.05259 0.00156 0.00000 0.01664 0.01602 2.06861 A27 2.14444 -0.00409 0.00000 -0.00831 -0.00626 2.13818 A28 1.91092 -0.00792 0.00000 -0.02716 -0.02878 1.88214 A29 1.63099 -0.01272 0.00000 -0.10226 -0.10300 1.52798 A30 1.99056 0.00320 0.00000 0.01752 0.01441 2.00497 D1 0.00559 0.00001 0.00000 -0.00161 -0.00161 0.00398 D2 -2.36818 -0.02588 0.00000 -0.21531 -0.21602 -2.58420 D3 2.38079 0.02584 0.00000 0.21093 0.21166 2.59245 D4 0.00702 -0.00005 0.00000 -0.00278 -0.00275 0.00427 D5 1.18897 -0.00742 0.00000 -0.04270 -0.04414 1.14483 D6 -3.12537 -0.00599 0.00000 -0.03074 -0.03139 3.12643 D7 -0.46723 -0.00344 0.00000 0.03561 0.03447 -0.43276 D8 -2.72932 0.01636 0.00000 0.16527 0.16618 -2.56314 D9 -0.76048 0.01779 0.00000 0.17724 0.17893 -0.58154 D10 1.89766 0.02034 0.00000 0.24358 0.24479 2.14245 D11 -1.18814 0.00757 0.00000 0.04366 0.04511 -1.14303 D12 0.46142 0.00345 0.00000 -0.03450 -0.03334 0.42808 D13 3.12382 0.00605 0.00000 0.03203 0.03273 -3.12664 D14 2.73171 -0.01627 0.00000 -0.16530 -0.16623 2.56548 D15 -1.90192 -0.02039 0.00000 -0.24346 -0.24468 -2.14660 D16 0.76049 -0.01779 0.00000 -0.17693 -0.17861 0.58187 D17 0.01815 -0.00019 0.00000 -0.00833 -0.00842 0.00973 D18 2.41297 0.01380 0.00000 0.12143 0.12332 2.53629 D19 -1.89849 0.00389 0.00000 0.04417 0.04537 -1.85312 D20 -2.38377 -0.01412 0.00000 -0.13533 -0.13728 -2.52105 D21 0.01105 -0.00014 0.00000 -0.00557 -0.00554 0.00551 D22 1.98278 -0.01004 0.00000 -0.08283 -0.08349 1.89929 D23 1.93155 -0.00416 0.00000 -0.05719 -0.05843 1.87312 D24 -1.95682 0.00983 0.00000 0.07257 0.07331 -1.88351 D25 0.01491 -0.00008 0.00000 -0.00469 -0.00464 0.01027 D26 3.11154 -0.00211 0.00000 -0.00993 -0.01090 3.10064 D27 0.96609 0.00127 0.00000 -0.00198 -0.00154 0.96455 D28 -1.07523 0.00516 0.00000 0.02907 0.02695 -1.04827 D29 -1.14779 -0.00778 0.00000 -0.03245 -0.03147 -1.17926 D30 2.98994 -0.00440 0.00000 -0.02450 -0.02211 2.96784 D31 0.94863 -0.00050 0.00000 0.00655 0.00638 0.95501 D32 0.99897 -0.00917 0.00000 -0.03890 -0.03817 0.96080 D33 -1.14648 -0.00579 0.00000 -0.03095 -0.02880 -1.17528 D34 3.09539 -0.00189 0.00000 0.00009 -0.00031 3.09508 D35 -1.02469 0.00923 0.00000 0.04592 0.04520 -0.97949 D36 -3.11808 0.00191 0.00000 0.00540 0.00583 -3.11225 D37 1.12258 0.00583 0.00000 0.03682 0.03470 1.15728 D38 -3.13871 0.00214 0.00000 0.01772 0.01852 -3.12019 D39 1.05109 -0.00518 0.00000 -0.02280 -0.02085 1.03024 D40 -0.99143 -0.00126 0.00000 0.00862 0.00801 -0.98342 D41 1.12480 0.00765 0.00000 0.03699 0.03615 1.16095 D42 -0.96859 0.00033 0.00000 -0.00353 -0.00322 -0.97181 D43 -3.01111 0.00425 0.00000 0.02790 0.02564 -2.98547 Item Value Threshold Converged? Maximum Force 0.066610 0.000450 NO RMS Force 0.011434 0.000300 NO Maximum Displacement 0.184757 0.001800 NO RMS Displacement 0.056233 0.001200 NO Predicted change in Energy=-4.546262D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.227606 -0.042353 -0.141593 2 6 0 -0.255199 1.284762 -0.140514 3 1 0 -0.458808 -0.769298 -0.544341 4 1 0 -1.250014 1.399895 -0.539170 5 6 0 1.749240 1.985658 1.707103 6 1 0 2.454955 2.786061 1.564806 7 1 0 0.934458 2.236834 2.359040 8 6 0 2.206003 0.696129 1.708523 9 1 0 3.259255 0.517558 1.576469 10 1 0 1.725955 -0.010537 2.358388 11 6 0 0.611475 2.344832 -0.298945 12 1 0 1.556296 2.246419 -0.792958 13 1 0 0.212178 3.343818 -0.279313 14 6 0 1.573617 -0.296414 -0.296133 15 1 0 1.908963 -1.318764 -0.277998 16 1 0 2.235063 0.385887 -0.789470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412210 0.000000 3 H 1.077877 2.103258 0.000000 4 H 2.102738 1.077885 2.308989 0.000000 5 C 3.137814 2.814733 4.187393 3.792675 0.000000 6 H 3.984069 3.536517 5.057578 4.480510 1.076535 7 H 3.456516 2.927371 4.405410 3.724514 1.073304 8 C 2.807550 3.134158 3.784718 4.182279 1.368035 9 H 3.529324 3.985978 4.469656 5.058453 2.110101 10 H 2.914785 3.441989 3.711435 4.386519 2.099883 11 C 2.422966 1.378395 3.302049 2.101370 2.334040 12 H 2.725467 2.152204 3.635520 2.942174 2.521017 13 H 3.389005 2.115991 4.175905 2.446296 2.855347 14 C 1.378468 2.422582 2.101423 3.302941 3.041652 15 H 2.115371 3.388340 2.445239 4.175937 3.858153 16 H 2.152444 2.725899 2.941340 3.638217 3.004690 6 7 8 9 10 6 H 0.000000 7 H 1.801213 0.000000 8 C 2.109609 2.100898 0.000000 9 H 2.406894 2.995498 1.076413 0.000000 10 H 2.997027 2.382676 1.073381 1.800359 0.000000 11 C 2.658321 2.679714 3.048060 3.723821 3.721726 12 H 2.580281 3.212766 3.013789 3.391638 3.879899 13 H 2.956673 2.950933 3.864853 4.551521 4.527768 14 C 3.706953 3.725025 2.324586 2.647747 2.674213 15 H 4.532507 4.532759 2.845047 2.938437 2.948811 16 H 3.369243 3.876943 2.517352 2.581467 3.213309 11 12 13 14 15 11 C 0.000000 12 H 1.070710 0.000000 13 H 1.076009 1.809632 0.000000 14 C 2.811033 2.590972 3.886526 0.000000 15 H 3.886625 3.619405 4.961728 1.076097 0.000000 16 H 2.591162 1.980484 3.619624 1.070713 1.809358 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 1.212023 -0.712942 -0.422845 2 6 0 1.219950 0.699241 -0.426339 3 1 0 2.121828 -1.167718 -0.779569 4 1 0 2.133700 1.141221 -0.789042 5 6 0 -1.585579 0.690349 -0.199071 6 1 0 -2.135417 1.206142 0.569410 7 1 0 -1.573544 1.203055 -1.141922 8 6 0 -1.586897 -0.677669 -0.205723 9 1 0 -2.144802 -1.200670 0.551825 10 1 0 -1.570613 -1.179586 -1.154386 11 6 0 0.515053 1.405339 0.524723 12 1 0 0.268773 0.993207 1.481757 13 1 0 0.531192 2.480487 0.484811 14 6 0 0.494903 -1.405618 0.529054 15 1 0 0.499338 -2.481131 0.493877 16 1 0 0.252829 -0.987212 1.484440 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4003646 3.4290676 2.3030499 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 224.8725007023 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= 7.77D-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\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\DA_TS_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 0.000054 0.009388 -0.000890 Ang= 1.08 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723875. 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) = -231.550092203 A.U. after 13 cycles NFock= 13 Conv=0.43D-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 0.008136048 0.017775260 -0.055163922 2 6 0.017366821 -0.008226542 -0.055435300 3 1 -0.004066218 -0.013062765 0.031496619 4 1 -0.011355610 0.007454147 0.031436109 5 6 0.008218994 0.004714681 0.010771835 6 1 -0.003603486 0.000359613 -0.008173623 7 1 -0.005364733 0.001271331 -0.009177989 8 6 0.009036743 0.001491532 0.011292348 9 1 -0.002427350 -0.002483730 -0.008498648 10 1 -0.003159132 -0.004330333 -0.009034885 11 6 -0.013428029 0.000749666 0.022360707 12 1 0.005332620 -0.001327036 0.011456900 13 1 0.000936318 0.000279744 -0.003427072 14 6 -0.009810358 -0.009563380 0.022039251 15 1 0.000951018 0.000418527 -0.003441932 16 1 0.003236354 0.004479287 0.011499602 ------------------------------------------------------------------- Cartesian Forces: Max 0.055435300 RMS 0.015632570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018878219 RMS 0.005934818 Search for a saddle point. Step number 7 out of a maximum of 99 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 --- -0.04359 0.00393 0.00833 0.01554 0.01997 Eigenvalues --- 0.02052 0.02614 0.02766 0.03316 0.04091 Eigenvalues --- 0.04214 0.04384 0.05392 0.05636 0.05676 Eigenvalues --- 0.06016 0.06492 0.07265 0.07282 0.09143 Eigenvalues --- 0.10085 0.10893 0.13431 0.14399 0.18720 Eigenvalues --- 0.19523 0.22167 0.24875 0.25970 0.27061 Eigenvalues --- 0.28538 0.28601 0.29401 0.29807 0.30212 Eigenvalues --- 0.33421 0.40039 0.40302 0.41004 0.41199 Eigenvalues --- 0.73209 2.02648 Eigenvectors required to have negative eigenvalues: R12 R9 D7 D12 D10 1 0.60582 0.58365 0.18430 -0.18094 0.15983 D15 D20 D18 D23 D11 1 -0.15754 -0.15352 0.12214 -0.10190 -0.10168 RFO step: Lambda0=1.218354390D-04 Lambda=-3.91495040D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.989 Iteration 1 RMS(Cart)= 0.05882521 RMS(Int)= 0.00646033 Iteration 2 RMS(Cart)= 0.00540808 RMS(Int)= 0.00271709 Iteration 3 RMS(Cart)= 0.00006420 RMS(Int)= 0.00271612 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00271612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66869 0.00202 0.00000 -0.00913 -0.00791 2.66077 R2 2.03689 -0.00037 0.00000 -0.00887 -0.00887 2.02803 R3 2.60493 -0.00469 0.00000 -0.02274 -0.02211 2.58281 R4 2.03691 -0.00035 0.00000 -0.00863 -0.00863 2.02827 R5 2.60479 -0.00497 0.00000 -0.02447 -0.02384 2.58095 R6 2.03436 -0.00101 0.00000 -0.00406 -0.00406 2.03030 R7 2.02825 -0.00120 0.00000 -0.00366 -0.00366 2.02459 R8 2.58521 0.00359 0.00000 0.02904 0.02782 2.61303 R9 4.41070 -0.00582 0.00000 -0.12662 -0.12701 4.28368 R10 2.03413 -0.00092 0.00000 -0.00332 -0.00332 2.03081 R11 2.02840 -0.00121 0.00000 -0.00388 -0.00388 2.02451 R12 4.39283 -0.00567 0.00000 -0.12242 -0.12280 4.27003 R13 2.02335 -0.00046 0.00000 -0.00140 -0.00140 2.02195 R14 2.03336 -0.00015 0.00000 -0.00144 -0.00144 2.03192 R15 2.03353 -0.00016 0.00000 -0.00155 -0.00155 2.03198 R16 2.02335 -0.00044 0.00000 -0.00139 -0.00139 2.02197 A1 2.00023 0.00372 0.00000 0.05807 0.04675 2.04697 A2 2.10263 0.00101 0.00000 0.01326 0.00867 2.11131 A3 2.04388 0.00466 0.00000 0.04985 0.03849 2.08237 A4 1.99943 0.00374 0.00000 0.05812 0.04676 2.04619 A5 2.10328 0.00107 0.00000 0.01384 0.00923 2.11251 A6 2.04389 0.00459 0.00000 0.04952 0.03809 2.08198 A7 1.98661 0.00006 0.00000 0.00738 0.00434 1.99095 A8 2.07384 0.00392 0.00000 0.03248 0.03149 2.10533 A9 1.66246 -0.00404 0.00000 -0.04045 -0.03936 1.62310 A10 2.06397 0.00119 0.00000 0.01246 0.01214 2.07611 A11 1.68705 -0.00545 0.00000 -0.06216 -0.06118 1.62587 A12 1.88463 0.00022 0.00000 0.00928 0.00736 1.89198 A13 2.07481 0.00390 0.00000 0.03184 0.03083 2.10564 A14 2.06222 0.00122 0.00000 0.01354 0.01321 2.07543 A15 1.88678 0.00020 0.00000 0.00886 0.00694 1.89372 A16 1.98522 0.00010 0.00000 0.00749 0.00444 1.98966 A17 1.66048 -0.00409 0.00000 -0.04076 -0.03964 1.62083 A18 1.69043 -0.00540 0.00000 -0.06180 -0.06082 1.62961 A19 1.66028 0.00817 0.00000 0.08213 0.08305 1.74333 A20 2.13788 -0.00150 0.00000 -0.02126 -0.01883 2.11905 A21 2.06984 0.00153 0.00000 0.01574 0.01503 2.08487 A22 1.52303 -0.00782 0.00000 -0.07227 -0.07225 1.45078 A23 1.88397 -0.00375 0.00000 -0.02734 -0.02908 1.85489 A24 2.00558 0.00094 0.00000 0.00846 0.00668 2.01226 A25 1.66118 0.00813 0.00000 0.08124 0.08211 1.74330 A26 2.06861 0.00161 0.00000 0.01642 0.01573 2.08434 A27 2.13818 -0.00154 0.00000 -0.02152 -0.01910 2.11908 A28 1.88214 -0.00374 0.00000 -0.02741 -0.02916 1.85299 A29 1.52798 -0.00782 0.00000 -0.07263 -0.07260 1.45538 A30 2.00497 0.00094 0.00000 0.00865 0.00685 2.01182 D1 0.00398 -0.00004 0.00000 -0.00118 -0.00115 0.00283 D2 -2.58420 -0.01888 0.00000 -0.24158 -0.24327 -2.82747 D3 2.59245 0.01879 0.00000 0.23893 0.24065 2.83310 D4 0.00427 -0.00005 0.00000 -0.00148 -0.00147 0.00280 D5 1.14483 -0.00623 0.00000 -0.07187 -0.07298 1.07185 D6 3.12643 -0.00499 0.00000 -0.04752 -0.04727 3.07916 D7 -0.43276 -0.00196 0.00000 -0.03526 -0.03562 -0.46839 D8 -2.56314 0.01273 0.00000 0.17610 0.17587 -2.38727 D9 -0.58154 0.01397 0.00000 0.20045 0.20158 -0.37996 D10 2.14245 0.01700 0.00000 0.21271 0.21323 2.35568 D11 -1.14303 0.00626 0.00000 0.07250 0.07363 -1.06940 D12 0.42808 0.00203 0.00000 0.03697 0.03733 0.46541 D13 -3.12664 0.00502 0.00000 0.04757 0.04731 -3.07933 D14 2.56548 -0.01274 0.00000 -0.17600 -0.17574 2.38975 D15 -2.14660 -0.01697 0.00000 -0.21154 -0.21203 -2.35863 D16 0.58187 -0.01398 0.00000 -0.20093 -0.20205 0.37982 D17 0.00973 -0.00008 0.00000 -0.00167 -0.00167 0.00806 D18 2.53629 0.00888 0.00000 0.09131 0.09229 2.62858 D19 -1.85312 0.00291 0.00000 0.02716 0.02782 -1.82530 D20 -2.52105 -0.00902 0.00000 -0.09440 -0.09538 -2.61643 D21 0.00551 -0.00006 0.00000 -0.00142 -0.00142 0.00410 D22 1.89929 -0.00603 0.00000 -0.06558 -0.06589 1.83340 D23 1.87312 -0.00299 0.00000 -0.02952 -0.03020 1.84291 D24 -1.88351 0.00597 0.00000 0.06346 0.06376 -1.81975 D25 0.01027 0.00000 0.00000 -0.00070 -0.00071 0.00955 D26 3.10064 -0.00234 0.00000 -0.03392 -0.03448 3.06615 D27 0.96455 -0.00025 0.00000 -0.00711 -0.00656 0.95799 D28 -1.04827 0.00176 0.00000 0.01095 0.00960 -1.03868 D29 -1.17926 -0.00382 0.00000 -0.04297 -0.04236 -1.22163 D30 2.96784 -0.00172 0.00000 -0.01616 -0.01444 2.95340 D31 0.95501 0.00028 0.00000 0.00190 0.00172 0.95673 D32 0.96080 -0.00493 0.00000 -0.05456 -0.05387 0.90693 D33 -1.17528 -0.00283 0.00000 -0.02775 -0.02594 -1.20123 D34 3.09508 -0.00083 0.00000 -0.00969 -0.00979 3.08529 D35 -0.97949 0.00495 0.00000 0.05597 0.05527 -0.92422 D36 -3.11225 0.00079 0.00000 0.01095 0.01107 -3.10118 D37 1.15728 0.00283 0.00000 0.02910 0.02730 1.18458 D38 -3.12019 0.00242 0.00000 0.03637 0.03691 -3.08328 D39 1.03024 -0.00173 0.00000 -0.00865 -0.00729 1.02294 D40 -0.98342 0.00030 0.00000 0.00950 0.00893 -0.97449 D41 1.16095 0.00386 0.00000 0.04535 0.04473 1.20568 D42 -0.97181 -0.00029 0.00000 0.00033 0.00053 -0.97128 D43 -2.98547 0.00174 0.00000 0.01848 0.01676 -2.96871 Item Value Threshold Converged? Maximum Force 0.018878 0.000450 NO RMS Force 0.005935 0.000300 NO Maximum Displacement 0.184082 0.001800 NO RMS Displacement 0.060175 0.001200 NO Predicted change in Energy=-2.920665D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.235524 -0.037094 -0.225006 2 6 0 -0.245064 1.286370 -0.224311 3 1 0 -0.457152 -0.811846 -0.492747 4 1 0 -1.274480 1.435332 -0.489115 5 6 0 1.747985 1.993312 1.671701 6 1 0 2.419926 2.812441 1.493287 7 1 0 0.904561 2.245031 2.282519 8 6 0 2.210610 0.690242 1.673432 9 1 0 3.250310 0.477883 1.503692 10 1 0 1.711416 -0.035821 2.282838 11 6 0 0.614043 2.347547 -0.258894 12 1 0 1.587211 2.263201 -0.695546 13 1 0 0.222318 3.347123 -0.199272 14 6 0 1.576718 -0.298288 -0.257057 15 1 0 1.918202 -1.316213 -0.198411 16 1 0 2.268915 0.391266 -0.693216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408021 0.000000 3 H 1.073185 2.125924 0.000000 4 H 2.125536 1.073316 2.391202 0.000000 5 C 3.163477 2.840224 4.173294 3.757095 0.000000 6 H 3.980452 3.518694 5.035610 4.413047 1.074387 7 H 3.455921 2.919737 4.347512 3.617428 1.071366 8 C 2.834440 3.160242 3.750407 4.168647 1.382757 9 H 3.513194 3.982121 4.403913 5.036041 2.140499 10 H 2.909904 3.444097 3.606768 4.331696 2.119483 11 C 2.414734 1.365781 3.344236 2.109895 2.266827 12 H 2.709211 2.129200 3.698171 2.986178 2.388000 13 H 3.384341 2.113238 4.224314 2.445272 2.767852 14 C 1.366767 2.414768 2.110905 3.344939 3.000145 15 H 2.113825 3.384351 2.446084 4.224775 3.805161 16 H 2.130116 2.709461 2.986488 3.699646 2.903576 6 7 8 9 10 6 H 0.000000 7 H 1.800326 0.000000 8 C 2.140091 2.119934 0.000000 9 H 2.477863 3.038408 1.074656 0.000000 10 H 3.039403 2.419360 1.071325 1.799765 0.000000 11 C 2.558804 2.560018 3.004924 3.681339 3.653091 12 H 2.405424 3.055358 2.911165 3.284799 3.764532 13 H 2.824911 2.799883 3.810425 4.505703 4.452257 14 C 3.667606 3.656462 2.259601 2.550213 2.556971 15 H 4.489916 4.457010 2.759558 2.808994 2.799779 16 H 3.265837 3.762035 2.386171 2.407705 3.057795 11 12 13 14 15 11 C 0.000000 12 H 1.069970 0.000000 13 H 1.075246 1.812210 0.000000 14 C 2.815527 2.598771 3.889313 0.000000 15 H 3.889425 3.628898 4.962129 1.075277 0.000000 16 H 2.598899 1.992202 3.628999 1.069979 1.811992 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 1.262008 -0.709711 -0.350324 2 6 0 1.268395 0.698294 -0.352788 3 1 0 2.098973 -1.206237 -0.802735 4 1 0 2.108975 1.184934 -0.809530 5 6 0 -1.568480 0.696557 -0.214909 6 1 0 -2.088509 1.240765 0.551717 7 1 0 -1.492516 1.219370 -1.146962 8 6 0 -1.569391 -0.686185 -0.221182 9 1 0 -2.096316 -1.237038 0.536311 10 1 0 -1.490256 -1.199964 -1.157936 11 6 0 0.464175 1.407631 0.493042 12 1 0 0.138966 0.999076 1.426936 13 1 0 0.446727 2.480894 0.430138 14 6 0 0.447866 -1.407846 0.496926 15 1 0 0.420223 -2.481158 0.438113 16 1 0 0.126296 -0.993084 1.429354 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4607805 3.5060163 2.3037136 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 226.1186333760 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= 6.32D-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\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\DA_TS_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999921 -0.000024 0.012567 -0.000461 Ang= -1.44 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723954. 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) = -231.580119965 A.U. after 14 cycles NFock= 14 Conv=0.18D-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 -0.001624272 0.015295817 -0.037825179 2 6 0.007701137 -0.013341542 -0.037900938 3 1 -0.003074706 -0.007032962 0.022864235 4 1 -0.006739041 0.003407316 0.022817911 5 6 0.005016554 -0.007842252 0.006647998 6 1 0.000143808 -0.001524161 -0.004225085 7 1 -0.002360389 -0.000272511 -0.003448845 8 6 -0.000741501 0.009250172 0.006782489 9 1 -0.001001858 0.001356182 -0.004387326 10 1 -0.001957111 -0.001245988 -0.003283451 11 6 -0.001641385 0.004550768 0.014316056 12 1 0.001982274 0.000132743 0.004522311 13 1 0.000965022 0.000369708 -0.002768506 14 6 0.000793150 -0.004618406 0.014169447 15 1 0.000959865 0.000323538 -0.002800179 16 1 0.001578454 0.001191579 0.004519062 ------------------------------------------------------------------- Cartesian Forces: Max 0.037900938 RMS 0.010564177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012714425 RMS 0.003776028 Search for a saddle point. Step number 8 out of a maximum of 99 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 --- -0.04330 0.00384 0.00829 0.01534 0.01889 Eigenvalues --- 0.02038 0.02296 0.02545 0.03278 0.03594 Eigenvalues --- 0.04093 0.04227 0.05324 0.05553 0.05691 Eigenvalues --- 0.06025 0.06423 0.07092 0.07420 0.09096 Eigenvalues --- 0.09234 0.10659 0.12554 0.13930 0.18097 Eigenvalues --- 0.19409 0.22048 0.24746 0.25723 0.26884 Eigenvalues --- 0.28512 0.28601 0.29305 0.29803 0.30160 Eigenvalues --- 0.33118 0.40037 0.40295 0.41003 0.41192 Eigenvalues --- 0.72843 2.02176 Eigenvectors required to have negative eigenvalues: R12 R9 D7 D12 D10 1 0.60298 0.58033 0.18239 -0.17859 0.16416 D15 D20 D18 D23 R3 1 -0.16156 -0.15907 0.12628 -0.10557 -0.10309 RFO step: Lambda0=3.793958366D-05 Lambda=-2.22159901D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04594756 RMS(Int)= 0.00968598 Iteration 2 RMS(Cart)= 0.00611921 RMS(Int)= 0.00293205 Iteration 3 RMS(Cart)= 0.00012061 RMS(Int)= 0.00292921 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00292921 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66077 -0.00419 0.00000 -0.02874 -0.02754 2.63323 R2 2.02803 0.00136 0.00000 -0.00169 -0.00169 2.02633 R3 2.58281 0.00378 0.00000 0.03559 0.03621 2.61902 R4 2.02827 0.00131 0.00000 -0.00240 -0.00240 2.02587 R5 2.58095 0.00447 0.00000 0.04174 0.04235 2.62330 R6 2.03030 -0.00037 0.00000 -0.00218 -0.00218 2.02812 R7 2.02459 -0.00017 0.00000 -0.00014 -0.00014 2.02445 R8 2.61303 -0.01118 0.00000 0.00896 0.00777 2.62080 R9 4.28368 -0.00148 0.00000 -0.08857 -0.08901 4.19467 R10 2.03081 -0.00054 0.00000 -0.00340 -0.00340 2.02740 R11 2.02451 -0.00011 0.00000 0.00020 0.00020 2.02471 R12 4.27003 -0.00127 0.00000 -0.07647 -0.07680 4.19323 R13 2.02195 -0.00005 0.00000 -0.00089 -0.00089 2.02106 R14 2.03192 -0.00016 0.00000 -0.00123 -0.00123 2.03069 R15 2.03198 -0.00015 0.00000 -0.00118 -0.00118 2.03080 R16 2.02197 -0.00005 0.00000 -0.00085 -0.00085 2.02112 A1 2.04697 0.00213 0.00000 0.05031 0.03759 2.08457 A2 2.11131 0.00007 0.00000 0.00600 0.00239 2.11370 A3 2.08237 0.00130 0.00000 0.01417 0.00128 2.08365 A4 2.04619 0.00219 0.00000 0.05157 0.03889 2.08509 A5 2.11251 -0.00008 0.00000 0.00519 0.00160 2.11411 A6 2.08198 0.00138 0.00000 0.01362 0.00073 2.08272 A7 1.99095 0.00103 0.00000 0.00691 0.00571 1.99666 A8 2.10533 0.00013 0.00000 0.01074 0.00978 2.11511 A9 1.62310 -0.00189 0.00000 -0.02729 -0.02656 1.59655 A10 2.07611 0.00020 0.00000 0.00843 0.00916 2.08528 A11 1.62587 -0.00245 0.00000 -0.03913 -0.03850 1.58737 A12 1.89198 0.00150 0.00000 0.01119 0.00977 1.90175 A13 2.10564 0.00010 0.00000 0.01131 0.01031 2.11595 A14 2.07543 0.00019 0.00000 0.00748 0.00813 2.08356 A15 1.89372 0.00148 0.00000 0.00834 0.00701 1.90073 A16 1.98966 0.00107 0.00000 0.00816 0.00700 1.99666 A17 1.62083 -0.00185 0.00000 -0.02629 -0.02557 1.59526 A18 1.62961 -0.00245 0.00000 -0.03829 -0.03770 1.59190 A19 1.74333 0.00141 0.00000 0.03585 0.03820 1.78153 A20 2.11905 -0.00037 0.00000 -0.02817 -0.02782 2.09124 A21 2.08487 0.00131 0.00000 0.00692 0.00556 2.09043 A22 1.45078 -0.00100 0.00000 0.01526 0.01512 1.46590 A23 1.85489 -0.00171 0.00000 -0.02078 -0.02160 1.83329 A24 2.01226 -0.00059 0.00000 0.00734 0.00738 2.01964 A25 1.74330 0.00147 0.00000 0.03496 0.03728 1.78057 A26 2.08434 0.00128 0.00000 0.00804 0.00670 2.09104 A27 2.11908 -0.00037 0.00000 -0.02887 -0.02849 2.09059 A28 1.85299 -0.00170 0.00000 -0.02027 -0.02117 1.83182 A29 1.45538 -0.00103 0.00000 0.01492 0.01487 1.47025 A30 2.01182 -0.00057 0.00000 0.00704 0.00708 2.01890 D1 0.00283 -0.00004 0.00000 -0.00242 -0.00230 0.00053 D2 -2.82747 -0.01271 0.00000 -0.25559 -0.25896 -3.08643 D3 2.83310 0.01263 0.00000 0.25100 0.25450 3.08760 D4 0.00280 -0.00005 0.00000 -0.00217 -0.00216 0.00064 D5 1.07185 -0.00303 0.00000 -0.04307 -0.04243 1.02942 D6 3.07916 -0.00351 0.00000 -0.03984 -0.03882 3.04034 D7 -0.46839 -0.00265 0.00000 -0.07739 -0.07660 -0.54499 D8 -2.38727 0.01003 0.00000 0.22166 0.22060 -2.16667 D9 -0.37996 0.00955 0.00000 0.22489 0.22421 -0.15575 D10 2.35568 0.01040 0.00000 0.18734 0.18643 2.54211 D11 -1.06940 0.00303 0.00000 0.04303 0.04245 -1.02695 D12 0.46541 0.00265 0.00000 0.07845 0.07763 0.54304 D13 -3.07933 0.00354 0.00000 0.04025 0.03921 -3.04012 D14 2.38975 -0.01004 0.00000 -0.22179 -0.22054 2.16920 D15 -2.35863 -0.01042 0.00000 -0.18638 -0.18537 -2.54400 D16 0.37982 -0.00952 0.00000 -0.22457 -0.22379 0.15603 D17 0.00806 -0.00005 0.00000 -0.00267 -0.00267 0.00538 D18 2.62858 0.00318 0.00000 0.05752 0.05800 2.68657 D19 -1.82530 0.00120 0.00000 0.01907 0.01966 -1.80564 D20 -2.61643 -0.00328 0.00000 -0.06111 -0.06159 -2.67802 D21 0.00410 -0.00005 0.00000 -0.00092 -0.00092 0.00317 D22 1.83340 -0.00203 0.00000 -0.03937 -0.03926 1.79414 D23 1.84291 -0.00132 0.00000 -0.02397 -0.02457 1.81835 D24 -1.81975 0.00191 0.00000 0.03622 0.03610 -1.78365 D25 0.00955 -0.00007 0.00000 -0.00222 -0.00223 0.00732 D26 3.06615 -0.00176 0.00000 -0.02635 -0.02552 3.04063 D27 0.95799 -0.00120 0.00000 0.00158 0.00113 0.95912 D28 -1.03868 -0.00033 0.00000 -0.01012 -0.01032 -1.04899 D29 -1.22163 -0.00109 0.00000 -0.02493 -0.02359 -1.24522 D30 2.95340 -0.00053 0.00000 0.00300 0.00306 2.95646 D31 0.95673 0.00034 0.00000 -0.00870 -0.00839 0.94835 D32 0.90693 -0.00151 0.00000 -0.02939 -0.02736 0.87957 D33 -1.20123 -0.00095 0.00000 -0.00146 -0.00071 -1.20194 D34 3.08529 -0.00007 0.00000 -0.01316 -0.01216 3.07313 D35 -0.92422 0.00150 0.00000 0.03215 0.03013 -0.89409 D36 -3.10118 0.00007 0.00000 0.01496 0.01397 -3.08721 D37 1.18458 0.00094 0.00000 0.00375 0.00300 1.18757 D38 -3.08328 0.00178 0.00000 0.02890 0.02804 -3.05524 D39 1.02294 0.00035 0.00000 0.01170 0.01188 1.03483 D40 -0.97449 0.00122 0.00000 0.00049 0.00091 -0.97357 D41 1.20568 0.00106 0.00000 0.02611 0.02480 1.23048 D42 -0.97128 -0.00037 0.00000 0.00891 0.00864 -0.96264 D43 -2.96871 0.00050 0.00000 -0.00230 -0.00233 -2.97104 Item Value Threshold Converged? Maximum Force 0.012714 0.000450 NO RMS Force 0.003776 0.000300 NO Maximum Displacement 0.196926 0.001800 NO RMS Displacement 0.048325 0.001200 NO Predicted change in Energy=-1.636279D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.243646 -0.027271 -0.296597 2 6 0 -0.231884 1.282524 -0.295772 3 1 0 -0.450088 -0.839727 -0.388538 4 1 0 -1.285019 1.461272 -0.386548 5 6 0 1.728962 1.989225 1.653329 6 1 0 2.389542 2.814637 1.468499 7 1 0 0.857335 2.239115 2.223849 8 6 0 2.195057 0.683027 1.656062 9 1 0 3.229571 0.461122 1.478419 10 1 0 1.674785 -0.059522 2.226937 11 6 0 0.639139 2.362212 -0.244126 12 1 0 1.609906 2.283979 -0.686073 13 1 0 0.248557 3.358883 -0.150080 14 6 0 1.602345 -0.295745 -0.245118 15 1 0 1.943187 -1.310700 -0.152546 16 1 0 2.296002 0.387454 -0.687803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393446 0.000000 3 H 1.072289 2.135454 0.000000 4 H 2.135571 1.072047 2.447796 0.000000 5 C 3.174056 2.853654 4.113448 3.677488 0.000000 6 H 3.974528 3.511680 4.986628 4.333036 1.073235 7 H 3.444672 2.906880 4.244194 3.465385 1.071294 8 C 2.850510 3.171608 3.673685 4.109605 1.386868 9 H 3.507843 3.975441 4.326388 4.985973 2.148841 10 H 2.901279 3.435190 3.458976 4.231259 2.128221 11 C 2.422560 1.388191 3.385215 2.129404 2.219723 12 H 2.712975 2.132473 3.753617 3.024427 2.360902 13 H 3.389326 2.136192 4.263014 2.451265 2.705522 14 C 1.385927 2.420309 2.128137 3.382896 2.973419 15 H 2.134568 3.387662 2.450566 4.261443 3.767835 16 H 2.130072 2.710175 3.022671 3.750673 2.892767 6 7 8 9 10 6 H 0.000000 7 H 1.802620 0.000000 8 C 2.148666 2.129152 0.000000 9 H 2.498956 3.056866 1.072855 0.000000 10 H 3.057270 2.439665 1.071430 1.802418 0.000000 11 C 2.490318 2.480657 2.975106 3.645771 3.611580 12 H 2.351937 3.005997 2.896730 3.260544 3.739229 13 H 2.738580 2.694444 3.769776 4.464916 4.401117 14 C 3.637395 3.616124 2.218960 2.488231 2.484372 15 H 4.454820 4.407664 2.703599 2.730235 2.701744 16 H 3.248015 3.738466 2.364583 2.359978 3.013537 11 12 13 14 15 11 C 0.000000 12 H 1.069499 0.000000 13 H 1.074594 1.815483 0.000000 14 C 2.827102 2.617150 3.898472 0.000000 15 H 3.898616 3.649307 4.967573 1.074651 0.000000 16 H 2.615667 2.016814 3.648365 1.069528 1.815132 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 1.299185 -0.696343 -0.308406 2 6 0 1.298014 0.697100 -0.310836 3 1 0 2.024175 -1.223753 -0.896651 4 1 0 2.021429 1.224038 -0.900998 5 6 0 -1.554425 0.691117 -0.227814 6 1 0 -2.065591 1.242345 0.538144 7 1 0 -1.434966 1.222288 -1.150450 8 6 0 -1.550335 -0.695735 -0.233298 9 1 0 -2.061883 -1.256573 0.524855 10 1 0 -1.424700 -1.217333 -1.160721 11 6 0 0.418185 1.415410 0.487292 12 1 0 0.100370 1.011694 1.425286 13 1 0 0.370708 2.485405 0.400069 14 6 0 0.421271 -1.411688 0.490557 15 1 0 0.375011 -2.482159 0.407934 16 1 0 0.104078 -1.005115 1.427562 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4570382 3.5496523 2.3121459 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 226.3517783137 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= 5.67D-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\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\DA_TS_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.000017 0.005769 -0.002648 Ang= -0.73 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724057. 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) = -231.596130119 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0023 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 0.010115181 0.004243554 -0.018642704 2 6 0.011783007 0.005010492 -0.018672041 3 1 -0.001852033 -0.001371389 0.012278747 4 1 -0.002439140 -0.000120833 0.012196621 5 6 -0.003890702 -0.004107509 -0.002983934 6 1 0.002289664 -0.001764680 -0.000376669 7 1 0.000793693 -0.000863590 0.000932371 8 6 -0.005963291 0.000830456 -0.002891280 9 1 0.000902288 0.002797851 -0.000568716 10 1 0.000145834 0.001102001 0.000794658 11 6 -0.005503960 -0.012511074 0.010161367 12 1 0.000844833 0.001854780 0.000279013 13 1 0.000588162 -0.000097689 -0.001595230 14 6 -0.010169636 0.005358811 0.010181884 15 1 0.000362541 0.000455642 -0.001619093 16 1 0.001993558 -0.000816822 0.000525007 ------------------------------------------------------------------- Cartesian Forces: Max 0.018672041 RMS 0.006356192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011526195 RMS 0.002729256 Search for a saddle point. Step number 9 out of a maximum of 99 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 --- -0.04368 0.00373 0.00824 0.01507 0.01867 Eigenvalues --- 0.02027 0.02049 0.02536 0.03243 0.03287 Eigenvalues --- 0.03926 0.04288 0.05199 0.05495 0.05667 Eigenvalues --- 0.06029 0.06293 0.06920 0.07479 0.07755 Eigenvalues --- 0.09106 0.10571 0.10951 0.13690 0.17709 Eigenvalues --- 0.19374 0.21981 0.24944 0.25513 0.26803 Eigenvalues --- 0.28499 0.28601 0.29307 0.29804 0.30155 Eigenvalues --- 0.33286 0.40035 0.40297 0.41003 0.41193 Eigenvalues --- 0.72479 2.01985 Eigenvectors required to have negative eigenvalues: R12 R9 D7 D12 D20 1 -0.60792 -0.58558 -0.18468 0.18113 0.15749 D10 D15 D18 D23 D11 1 -0.14814 0.14574 -0.12491 0.10510 0.10138 RFO step: Lambda0=2.561131464D-04 Lambda=-1.13102628D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04276124 RMS(Int)= 0.00477396 Iteration 2 RMS(Cart)= 0.00406384 RMS(Int)= 0.00194951 Iteration 3 RMS(Cart)= 0.00002388 RMS(Int)= 0.00194921 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00194921 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63323 -0.00420 0.00000 -0.00530 -0.00440 2.62883 R2 2.02633 0.00118 0.00000 0.00645 0.00645 2.03278 R3 2.61902 -0.00955 0.00000 -0.06958 -0.06914 2.54988 R4 2.02587 0.00134 0.00000 0.00842 0.00842 2.03430 R5 2.62330 -0.01153 0.00000 -0.08418 -0.08370 2.53960 R6 2.02812 0.00012 0.00000 0.00191 0.00191 2.03003 R7 2.02445 -0.00035 0.00000 0.00032 0.00032 2.02478 R8 2.62080 -0.00917 0.00000 0.01092 0.01003 2.63083 R9 4.19467 -0.00427 0.00000 -0.00030 -0.00044 4.19423 R10 2.02740 0.00039 0.00000 0.00279 0.00279 2.03019 R11 2.02471 -0.00041 0.00000 0.00018 0.00018 2.02489 R12 4.19323 -0.00453 0.00000 0.00389 0.00346 4.19669 R13 2.02106 0.00052 0.00000 0.00270 0.00270 2.02376 R14 2.03069 -0.00044 0.00000 0.00080 0.00080 2.03149 R15 2.03080 -0.00045 0.00000 0.00044 0.00044 2.03123 R16 2.02112 0.00055 0.00000 0.00271 0.00271 2.02383 A1 2.08457 -0.00046 0.00000 0.00024 -0.00840 2.07616 A2 2.11370 0.00039 0.00000 0.00225 0.00059 2.11429 A3 2.08365 0.00036 0.00000 0.00736 -0.00130 2.08235 A4 2.08509 -0.00053 0.00000 -0.00529 -0.01386 2.07123 A5 2.11411 0.00054 0.00000 0.00091 -0.00073 2.11338 A6 2.08272 0.00028 0.00000 0.01427 0.00539 2.08811 A7 1.99666 0.00122 0.00000 0.00375 0.00373 2.00039 A8 2.11511 -0.00105 0.00000 -0.00448 -0.00514 2.10998 A9 1.59655 0.00074 0.00000 -0.00592 -0.00568 1.59087 A10 2.08528 -0.00065 0.00000 0.00435 0.00503 2.09031 A11 1.58737 0.00079 0.00000 0.00489 0.00499 1.59236 A12 1.90175 -0.00015 0.00000 -0.00619 -0.00666 1.89509 A13 2.11595 -0.00096 0.00000 -0.00384 -0.00460 2.11135 A14 2.08356 -0.00069 0.00000 0.00288 0.00360 2.08716 A15 1.90073 -0.00010 0.00000 -0.01636 -0.01714 1.88359 A16 1.99666 0.00121 0.00000 0.00762 0.00760 2.00427 A17 1.59526 0.00051 0.00000 -0.00875 -0.00861 1.58666 A18 1.59190 0.00086 0.00000 0.01235 0.01271 1.60462 A19 1.78153 -0.00030 0.00000 0.01169 0.01317 1.79470 A20 2.09124 0.00038 0.00000 0.01921 0.01940 2.11063 A21 2.09043 0.00056 0.00000 0.00273 0.00185 2.09229 A22 1.46590 0.00191 0.00000 0.03411 0.03334 1.49924 A23 1.83329 -0.00123 0.00000 -0.02574 -0.02656 1.80673 A24 2.01964 -0.00109 0.00000 -0.03011 -0.02979 1.98985 A25 1.78057 -0.00059 0.00000 0.01558 0.01736 1.79794 A26 2.09104 0.00073 0.00000 -0.00043 -0.00132 2.08972 A27 2.09059 0.00032 0.00000 0.02061 0.02088 2.11147 A28 1.83182 -0.00110 0.00000 -0.01911 -0.01980 1.81202 A29 1.47025 0.00185 0.00000 0.02271 0.02158 1.49183 A30 2.01890 -0.00111 0.00000 -0.02812 -0.02788 1.99102 D1 0.00053 0.00002 0.00000 -0.00048 -0.00111 -0.00057 D2 -3.08643 -0.00617 0.00000 -0.21252 -0.21129 2.98546 D3 3.08760 0.00621 0.00000 0.21051 0.20880 -2.98678 D4 0.00064 0.00002 0.00000 -0.00153 -0.00138 -0.00075 D5 1.02942 0.00023 0.00000 0.00247 0.00280 1.03222 D6 3.04034 -0.00122 0.00000 -0.01036 -0.01008 3.03026 D7 -0.54499 -0.00166 0.00000 -0.03751 -0.03794 -0.58292 D8 -2.16667 0.00639 0.00000 0.21314 0.21322 -1.95345 D9 -0.15575 0.00493 0.00000 0.20030 0.20034 0.04459 D10 2.54211 0.00449 0.00000 0.17315 0.17248 2.71459 D11 -1.02695 -0.00026 0.00000 -0.00278 -0.00321 -1.03015 D12 0.54304 0.00189 0.00000 0.04800 0.04860 0.59164 D13 -3.04012 0.00122 0.00000 0.01966 0.01965 -3.02046 D14 2.16920 -0.00642 0.00000 -0.21394 -0.21481 1.95440 D15 -2.54400 -0.00426 0.00000 -0.16316 -0.16299 -2.70700 D16 0.15603 -0.00493 0.00000 -0.19150 -0.19195 -0.03591 D17 0.00538 -0.00005 0.00000 -0.02442 -0.02444 -0.01906 D18 2.68657 -0.00083 0.00000 -0.00580 -0.00566 2.68091 D19 -1.80564 -0.00015 0.00000 0.00023 0.00058 -1.80506 D20 -2.67802 0.00084 0.00000 -0.03449 -0.03462 -2.71264 D21 0.00317 0.00005 0.00000 -0.01587 -0.01584 -0.01267 D22 1.79414 0.00073 0.00000 -0.00984 -0.00960 1.78454 D23 1.81835 0.00027 0.00000 -0.03860 -0.03883 1.77951 D24 -1.78365 -0.00052 0.00000 -0.01998 -0.02005 -1.80370 D25 0.00732 0.00016 0.00000 -0.01395 -0.01381 -0.00649 D26 3.04063 -0.00098 0.00000 0.00119 0.00205 3.04268 D27 0.95912 -0.00172 0.00000 -0.02479 -0.02497 0.93415 D28 -1.04899 -0.00106 0.00000 -0.00181 -0.00171 -1.05070 D29 -1.24522 0.00029 0.00000 0.00494 0.00577 -1.23945 D30 2.95646 -0.00045 0.00000 -0.02105 -0.02124 2.93522 D31 0.94835 0.00022 0.00000 0.00194 0.00201 0.95036 D32 0.87957 -0.00012 0.00000 0.01024 0.01171 0.89128 D33 -1.20194 -0.00086 0.00000 -0.01574 -0.01530 -1.21724 D34 3.07313 -0.00020 0.00000 0.00724 0.00795 3.08109 D35 -0.89409 0.00030 0.00000 0.01827 0.01695 -0.87714 D36 -3.08721 0.00027 0.00000 0.01992 0.01924 -3.06797 D37 1.18757 0.00098 0.00000 0.04366 0.04318 1.23075 D38 -3.05524 0.00115 0.00000 0.03043 0.02966 -3.02558 D39 1.03483 0.00111 0.00000 0.03209 0.03195 1.06678 D40 -0.97357 0.00182 0.00000 0.05583 0.05589 -0.91769 D41 1.23048 -0.00011 0.00000 0.02265 0.02194 1.25242 D42 -0.96264 -0.00014 0.00000 0.02430 0.02424 -0.93840 D43 -2.97104 0.00057 0.00000 0.04805 0.04817 -2.92287 Item Value Threshold Converged? Maximum Force 0.011526 0.000450 NO RMS Force 0.002729 0.000300 NO Maximum Displacement 0.224154 0.001800 NO RMS Displacement 0.044895 0.001200 NO Predicted change in Energy=-7.545309D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.276396 -0.008854 -0.349088 2 6 0 -0.194219 1.300238 -0.351638 3 1 0 -0.430148 -0.816109 -0.269921 4 1 0 -1.254780 1.467993 -0.274642 5 6 0 1.695160 1.977551 1.655419 6 1 0 2.354506 2.807220 1.479578 7 1 0 0.810000 2.220341 2.208213 8 6 0 2.175693 0.670943 1.659101 9 1 0 3.212362 0.462598 1.469102 10 1 0 1.662097 -0.080032 2.225160 11 6 0 0.651125 2.341698 -0.269038 12 1 0 1.623221 2.298432 -0.716295 13 1 0 0.263743 3.338556 -0.160061 14 6 0 1.596387 -0.275662 -0.264507 15 1 0 1.929150 -1.292463 -0.160804 16 1 0 2.320350 0.378037 -0.706686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391117 0.000000 3 H 1.075701 2.131024 0.000000 4 H 2.128642 1.076504 2.428407 0.000000 5 C 3.158599 2.838447 4.003549 3.561872 0.000000 6 H 3.948776 3.481428 4.893215 4.230574 1.074247 7 H 3.434215 2.899635 4.110857 3.315707 1.071465 8 C 2.846450 3.171051 3.566912 4.017810 1.392175 9 H 3.485396 3.952408 4.234050 4.899676 2.152138 10 H 2.924378 3.462793 3.338372 4.141685 2.135263 11 C 2.381580 1.343901 3.337798 2.096632 2.219492 12 H 2.696729 2.105340 3.757119 3.027801 2.394403 13 H 3.352767 2.097897 4.213644 2.412063 2.682770 14 C 1.349340 2.386906 2.097369 3.342093 2.961898 15 H 2.101119 3.356666 2.409379 4.215505 3.747854 16 H 2.110760 2.701771 3.030179 3.762475 2.920419 6 7 8 9 10 6 H 0.000000 7 H 1.805778 0.000000 8 C 2.151251 2.137119 0.000000 9 H 2.496654 3.067131 1.074332 0.000000 10 H 3.061298 2.453176 1.071526 1.808147 0.000000 11 C 2.485130 2.485305 2.972112 3.621061 3.620478 12 H 2.369704 3.036474 2.931971 3.266744 3.782956 13 H 2.709617 2.675355 3.752475 4.429409 4.396751 14 C 3.622255 3.600386 2.220794 2.482299 2.498205 15 H 4.436121 4.382297 2.688457 2.717253 2.689633 16 H 3.268309 3.764556 2.388236 2.353060 3.039547 11 12 13 14 15 11 C 0.000000 12 H 1.070926 0.000000 13 H 1.075020 1.799843 0.000000 14 C 2.782825 2.613578 3.853495 0.000000 15 H 3.853854 3.646462 4.921374 1.074881 0.000000 16 H 2.614156 2.043036 3.645971 1.070965 1.800443 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 1.281261 -0.711892 -0.294120 2 6 0 1.302471 0.679060 -0.291416 3 1 0 1.864330 -1.240196 -1.027643 4 1 0 1.903827 1.187888 -1.025122 5 6 0 -1.534957 0.716720 -0.225312 6 1 0 -2.022157 1.280725 0.548342 7 1 0 -1.409068 1.243570 -1.149768 8 6 0 -1.564025 -0.675146 -0.221439 9 1 0 -2.059063 -1.215606 0.564073 10 1 0 -1.471794 -1.208801 -1.146033 11 6 0 0.459932 1.384407 0.482330 12 1 0 0.156830 1.018365 1.442030 13 1 0 0.414843 2.454336 0.388060 14 6 0 0.415102 -1.398056 0.480262 15 1 0 0.346499 -2.466563 0.385624 16 1 0 0.117053 -1.024282 1.438607 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5200741 3.5842499 2.3451593 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 227.8803994951 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= 5.13D-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\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\DA_TS_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 -0.000238 -0.006327 0.008095 Ang= -1.18 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724184. 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) = -231.600996919 A.U. after 12 cycles NFock= 12 Conv=0.81D-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 -0.016947138 -0.003322010 -0.005172038 2 6 -0.019469016 -0.014112823 -0.004940560 3 1 0.000180424 0.001451814 0.003519229 4 1 0.001654891 -0.000537928 0.003775085 5 6 0.005696758 -0.016013946 0.001803843 6 1 0.001091293 -0.002048474 -0.001182594 7 1 0.000481920 -0.001181956 0.000293860 8 6 -0.007330771 0.016421748 0.000753716 9 1 -0.000473855 0.002525344 -0.000140553 10 1 -0.000474184 0.000475079 -0.000756357 11 6 0.012994598 0.025073833 -0.001755215 12 1 0.001392024 -0.000377678 0.002642711 13 1 0.000382579 0.000209944 0.000237567 14 6 0.019779912 -0.009576268 -0.001899474 15 1 0.000531912 0.000086670 0.000565372 16 1 0.000508653 0.000926650 0.002255409 ------------------------------------------------------------------- Cartesian Forces: Max 0.025073833 RMS 0.007766141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026095350 RMS 0.004338352 Search for a saddle point. Step number 10 out of a maximum of 99 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 --- -0.04308 0.00382 0.00814 0.00843 0.01493 Eigenvalues --- 0.02018 0.02062 0.02531 0.03210 0.03245 Eigenvalues --- 0.03747 0.04277 0.04874 0.05434 0.05644 Eigenvalues --- 0.05804 0.06173 0.06640 0.07105 0.07465 Eigenvalues --- 0.08992 0.09373 0.10530 0.13717 0.17563 Eigenvalues --- 0.19403 0.21983 0.25429 0.26765 0.27734 Eigenvalues --- 0.28498 0.28601 0.29350 0.29803 0.30181 Eigenvalues --- 0.33617 0.40036 0.40297 0.41002 0.41206 Eigenvalues --- 0.72411 2.02174 Eigenvectors required to have negative eigenvalues: R12 R9 D7 D12 D20 1 0.61053 0.58735 0.18758 -0.18588 -0.15562 D10 D15 D18 D23 D11 1 0.14455 -0.14340 0.12701 -0.10312 -0.10026 RFO step: Lambda0=5.928644541D-05 Lambda=-9.61574745D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05299404 RMS(Int)= 0.00414368 Iteration 2 RMS(Cart)= 0.00349101 RMS(Int)= 0.00163765 Iteration 3 RMS(Cart)= 0.00000470 RMS(Int)= 0.00163763 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00163763 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62883 0.00710 0.00000 0.00935 0.00980 2.63863 R2 2.03278 -0.00095 0.00000 -0.00931 -0.00931 2.02347 R3 2.54988 0.02001 0.00000 0.10377 0.10412 2.65400 R4 2.03430 -0.00144 0.00000 -0.01427 -0.01427 2.02003 R5 2.53960 0.02610 0.00000 0.14890 0.14902 2.68862 R6 2.03003 -0.00072 0.00000 -0.00334 -0.00334 2.02669 R7 2.02478 -0.00051 0.00000 -0.00165 -0.00165 2.02313 R8 2.63083 -0.01700 0.00000 -0.01497 -0.01542 2.61541 R9 4.19423 0.00124 0.00000 -0.01820 -0.01896 4.17528 R10 2.03019 -0.00092 0.00000 -0.00290 -0.00290 2.02730 R11 2.02489 -0.00051 0.00000 -0.00266 -0.00266 2.02223 R12 4.19669 0.00149 0.00000 0.00988 0.01033 4.20702 R13 2.02376 0.00018 0.00000 -0.00163 -0.00163 2.02213 R14 2.03149 0.00008 0.00000 -0.00291 -0.00291 2.02858 R15 2.03123 0.00014 0.00000 -0.00210 -0.00210 2.02913 R16 2.02383 -0.00002 0.00000 -0.00213 -0.00213 2.02170 A1 2.07616 -0.00050 0.00000 -0.03186 -0.03813 2.03804 A2 2.11429 -0.00074 0.00000 -0.00110 -0.00212 2.11217 A3 2.08235 0.00086 0.00000 0.00802 0.00042 2.08278 A4 2.07123 0.00014 0.00000 -0.00262 -0.01013 2.06109 A5 2.11338 -0.00078 0.00000 0.00341 0.00204 2.11542 A6 2.08811 0.00025 0.00000 -0.02607 -0.03234 2.05577 A7 2.00039 0.00142 0.00000 0.00445 0.00439 2.00477 A8 2.10998 -0.00154 0.00000 -0.00668 -0.00720 2.10278 A9 1.59087 -0.00204 0.00000 -0.02413 -0.02392 1.56695 A10 2.09031 -0.00047 0.00000 0.00688 0.00749 2.09780 A11 1.59236 -0.00135 0.00000 0.00388 0.00440 1.59676 A12 1.89509 0.00473 0.00000 0.00924 0.00818 1.90327 A13 2.11135 -0.00226 0.00000 -0.00797 -0.00833 2.10302 A14 2.08716 0.00027 0.00000 0.01824 0.01891 2.10607 A15 1.88359 0.00625 0.00000 0.03143 0.03154 1.91513 A16 2.00427 0.00130 0.00000 -0.00401 -0.00448 1.99979 A17 1.58666 -0.00178 0.00000 -0.03180 -0.03154 1.55512 A18 1.60462 -0.00303 0.00000 -0.01810 -0.01880 1.58582 A19 1.79470 -0.00518 0.00000 -0.03057 -0.02911 1.76559 A20 2.11063 0.00060 0.00000 -0.01244 -0.01166 2.09897 A21 2.09229 0.00123 0.00000 0.00213 0.00102 2.09330 A22 1.49924 -0.00045 0.00000 0.02581 0.02453 1.52377 A23 1.80673 0.00238 0.00000 -0.00173 -0.00183 1.80490 A24 1.98985 -0.00028 0.00000 0.01466 0.01477 2.00462 A25 1.79794 -0.00462 0.00000 -0.03172 -0.03093 1.76701 A26 2.08972 0.00098 0.00000 0.01324 0.01190 2.10162 A27 2.11147 0.00069 0.00000 -0.01128 -0.01034 2.10113 A28 1.81202 0.00215 0.00000 -0.01689 -0.01753 1.79449 A29 1.49183 -0.00054 0.00000 0.03273 0.03285 1.52468 A30 1.99102 -0.00023 0.00000 0.00596 0.00613 1.99715 D1 -0.00057 -0.00011 0.00000 -0.00515 -0.00263 -0.00321 D2 2.98546 -0.00294 0.00000 -0.19394 -0.19187 2.79359 D3 -2.98678 0.00269 0.00000 0.17963 0.17935 -2.80744 D4 -0.00075 -0.00014 0.00000 -0.00916 -0.00989 -0.01064 D5 1.03222 -0.00283 0.00000 -0.00547 -0.00504 1.02717 D6 3.03026 -0.00299 0.00000 -0.04320 -0.04363 2.98663 D7 -0.58292 0.00047 0.00000 -0.02226 -0.02281 -0.60573 D8 -1.95345 0.00010 0.00000 0.18345 0.18488 -1.76858 D9 0.04459 -0.00007 0.00000 0.14571 0.14629 0.19088 D10 2.71459 0.00340 0.00000 0.16665 0.16711 2.88170 D11 -1.03015 0.00254 0.00000 -0.00225 -0.00226 -1.03241 D12 0.59164 -0.00101 0.00000 0.00666 0.00643 0.59807 D13 -3.02046 0.00270 0.00000 0.02119 0.02045 -3.00001 D14 1.95440 -0.00033 0.00000 -0.19075 -0.18900 1.76540 D15 -2.70700 -0.00388 0.00000 -0.18183 -0.18031 -2.88731 D16 -0.03591 -0.00017 0.00000 -0.16731 -0.16628 -0.20220 D17 -0.01906 0.00046 0.00000 -0.01414 -0.01398 -0.03304 D18 2.68091 -0.00101 0.00000 0.00125 0.00123 2.68215 D19 -1.80506 -0.00054 0.00000 0.00791 0.00816 -1.79690 D20 -2.71264 0.00164 0.00000 -0.02724 -0.02730 -2.73994 D21 -0.01267 0.00016 0.00000 -0.01185 -0.01208 -0.02475 D22 1.78454 0.00064 0.00000 -0.00519 -0.00516 1.77939 D23 1.77951 0.00041 0.00000 -0.04143 -0.04191 1.73760 D24 -1.80370 -0.00106 0.00000 -0.02604 -0.02669 -1.83039 D25 -0.00649 -0.00059 0.00000 -0.01938 -0.01977 -0.02626 D26 3.04268 -0.00085 0.00000 0.00208 0.00240 3.04507 D27 0.93415 -0.00109 0.00000 0.01071 0.01079 0.94494 D28 -1.05070 -0.00077 0.00000 -0.01030 -0.01012 -1.06082 D29 -1.23945 0.00046 0.00000 0.00586 0.00616 -1.23329 D30 2.93522 0.00022 0.00000 0.01449 0.01455 2.94976 D31 0.95036 0.00054 0.00000 -0.00651 -0.00636 0.94400 D32 0.89128 0.00051 0.00000 0.01708 0.01812 0.90940 D33 -1.21724 0.00027 0.00000 0.02571 0.02651 -1.19073 D34 3.08109 0.00060 0.00000 0.00470 0.00560 3.08669 D35 -0.87714 -0.00110 0.00000 0.00469 0.00351 -0.87364 D36 -3.06797 -0.00104 0.00000 0.01235 0.01147 -3.05650 D37 1.23075 -0.00073 0.00000 -0.00108 -0.00179 1.22897 D38 -3.02558 0.00060 0.00000 0.01865 0.01837 -3.00721 D39 1.06678 0.00066 0.00000 0.02631 0.02634 1.09312 D40 -0.91769 0.00098 0.00000 0.01287 0.01308 -0.90461 D41 1.25242 -0.00052 0.00000 0.02468 0.02392 1.27634 D42 -0.93840 -0.00046 0.00000 0.03234 0.03188 -0.90652 D43 -2.92287 -0.00015 0.00000 0.01891 0.01862 -2.90424 Item Value Threshold Converged? Maximum Force 0.026095 0.000450 NO RMS Force 0.004338 0.000300 NO Maximum Displacement 0.237744 0.001800 NO RMS Displacement 0.052586 0.001200 NO Predicted change in Energy=-6.292570D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.264312 -0.026692 -0.389444 2 6 0 -0.205528 1.288182 -0.393784 3 1 0 -0.444137 -0.791201 -0.144112 4 1 0 -1.234536 1.455800 -0.157753 5 6 0 1.656395 1.968784 1.653881 6 1 0 2.318485 2.798133 1.498868 7 1 0 0.757297 2.203779 2.185457 8 6 0 2.140931 0.672389 1.644610 9 1 0 3.178754 0.480474 1.452281 10 1 0 1.637633 -0.102321 2.184671 11 6 0 0.687631 2.390458 -0.286584 12 1 0 1.661736 2.340003 -0.726593 13 1 0 0.300186 3.383654 -0.160862 14 6 0 1.637580 -0.304207 -0.291657 15 1 0 1.979576 -1.311628 -0.146322 16 1 0 2.354728 0.344878 -0.748763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396304 0.000000 3 H 1.070776 2.107868 0.000000 4 H 2.120851 1.068955 2.382001 0.000000 5 C 3.177262 2.850072 3.906729 3.450022 0.000000 6 H 3.970514 3.497531 4.818172 4.143695 1.072480 7 H 3.442114 2.901351 3.979981 3.165044 1.070595 8 C 2.854432 3.168615 3.467593 3.905895 1.384016 9 H 3.484701 3.938746 4.158241 4.797979 2.138524 10 H 2.918527 3.461095 3.198680 4.020454 2.138122 11 C 2.456093 1.422757 3.379963 2.141240 2.209460 12 H 2.769063 2.168816 3.818171 3.081199 2.409250 13 H 3.418186 2.168179 4.240721 2.464144 2.671040 14 C 1.404436 2.437864 2.143007 3.371143 2.991982 15 H 2.156918 3.405133 2.478958 4.241380 3.755832 16 H 2.153372 2.751499 3.080572 3.803453 2.982857 6 7 8 9 10 6 H 0.000000 7 H 1.806092 0.000000 8 C 2.138119 2.133568 0.000000 9 H 2.472605 3.061173 1.072800 0.000000 10 H 3.057208 2.468419 1.070117 1.803081 0.000000 11 C 2.452289 2.480058 2.965358 3.588507 3.636420 12 H 2.365137 3.052310 2.938225 3.241401 3.800130 13 H 2.677885 2.665759 3.741527 4.395093 4.409344 14 C 3.646111 3.633316 2.226259 2.456066 2.484544 15 H 4.439780 4.391952 2.677647 2.684248 2.648183 16 H 3.327404 3.823211 2.425120 2.354145 3.052744 11 12 13 14 15 11 C 0.000000 12 H 1.070063 0.000000 13 H 1.073479 1.806399 0.000000 14 C 2.857210 2.679851 3.925054 0.000000 15 H 3.923549 3.711084 4.986605 1.073769 0.000000 16 H 2.679033 2.112168 3.714960 1.069840 1.802134 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 1.347305 -0.645157 -0.299311 2 6 0 1.285249 0.749755 -0.293450 3 1 0 1.822619 -1.103252 -1.142393 4 1 0 1.713250 1.276127 -1.119531 5 6 0 -1.561985 0.630936 -0.248202 6 1 0 -2.091773 1.163388 0.517326 7 1 0 -1.449342 1.162520 -1.170647 8 6 0 -1.504297 -0.751758 -0.230098 9 1 0 -1.963022 -1.305381 0.566126 10 1 0 -1.369727 -1.304379 -1.136548 11 6 0 0.344597 1.442352 0.518781 12 1 0 0.067603 1.051715 1.475709 13 1 0 0.224153 2.503759 0.412630 14 6 0 0.490065 -1.411129 0.507453 15 1 0 0.445418 -2.477899 0.393477 16 1 0 0.195221 -1.056592 1.472817 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3476803 3.5704906 2.3272374 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 225.6399503090 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= 6.79D-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\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\DA_TS_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999572 -0.000246 0.001306 -0.029214 Ang= -3.35 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724141. 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) = -231.598516960 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0029 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 0.025451102 0.007859350 0.009143842 2 6 0.033354360 0.025058202 0.008579310 3 1 -0.000018076 -0.005195323 -0.004223912 4 1 -0.004823157 0.001314271 -0.004094939 5 6 -0.003384216 -0.003539995 -0.008301831 6 1 0.002150121 -0.000503098 0.000947956 7 1 0.000896240 -0.000955109 0.002230574 8 6 -0.002210977 -0.000387203 -0.008114430 9 1 0.001591831 0.002450618 0.002369973 10 1 -0.001146173 0.001233409 0.001480873 11 6 -0.022010379 -0.034390551 0.000106163 12 1 -0.000495339 -0.000187968 -0.001773370 13 1 -0.001362172 -0.000379143 0.000729162 14 6 -0.025797312 0.007552002 0.001565981 15 1 -0.001705648 -0.000635212 0.000523043 16 1 -0.000490206 0.000705749 -0.001168395 ------------------------------------------------------------------- Cartesian Forces: Max 0.034390551 RMS 0.010501001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041074092 RMS 0.005703653 Search for a saddle point. Step number 11 out of a maximum of 99 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 --- -0.04275 0.00289 0.00641 0.00923 0.01462 Eigenvalues --- 0.02048 0.02062 0.02543 0.03156 0.03274 Eigenvalues --- 0.03392 0.04171 0.04311 0.05316 0.05574 Eigenvalues --- 0.05623 0.06206 0.06546 0.07012 0.07216 Eigenvalues --- 0.07973 0.09097 0.10561 0.13758 0.17502 Eigenvalues --- 0.19446 0.22018 0.25435 0.26775 0.28492 Eigenvalues --- 0.28601 0.29333 0.29806 0.30222 0.31569 Eigenvalues --- 0.38296 0.40037 0.40327 0.41003 0.41346 Eigenvalues --- 0.72474 2.02271 Eigenvectors required to have negative eigenvalues: R12 R9 D7 D12 D20 1 -0.60906 -0.59049 -0.19149 0.18765 0.15284 D10 D15 D18 D11 D5 1 -0.13014 0.12870 -0.12847 0.10094 -0.10059 RFO step: Lambda0=1.026236664D-04 Lambda=-7.72138511D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02200118 RMS(Int)= 0.00051694 Iteration 2 RMS(Cart)= 0.00046636 RMS(Int)= 0.00027874 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00027874 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63863 -0.00637 0.00000 0.00233 0.00235 2.64098 R2 2.02347 0.00275 0.00000 0.00945 0.00945 2.03293 R3 2.65400 -0.02889 0.00000 -0.06447 -0.06449 2.58951 R4 2.02003 0.00394 0.00000 0.01432 0.01432 2.03436 R5 2.68862 -0.04107 0.00000 -0.11057 -0.11052 2.57810 R6 2.02669 0.00080 0.00000 0.00227 0.00227 2.02896 R7 2.02313 0.00015 0.00000 0.00050 0.00050 2.02363 R8 2.61541 -0.00785 0.00000 0.00389 0.00387 2.61928 R9 4.17528 -0.00516 0.00000 0.03351 0.03313 4.20841 R10 2.02730 0.00068 0.00000 0.00119 0.00119 2.02849 R11 2.02223 0.00039 0.00000 0.00195 0.00195 2.02418 R12 4.20702 -0.00644 0.00000 0.00593 0.00629 4.21331 R13 2.02213 0.00029 0.00000 0.00110 0.00110 2.02322 R14 2.02858 0.00023 0.00000 0.00145 0.00145 2.03003 R15 2.02913 0.00012 0.00000 0.00076 0.00076 2.02989 R16 2.02170 0.00060 0.00000 0.00155 0.00155 2.02326 A1 2.03804 0.00299 0.00000 0.03545 0.03530 2.07334 A2 2.11217 0.00119 0.00000 0.00776 0.00763 2.11980 A3 2.08278 -0.00311 0.00000 -0.02892 -0.02966 2.05312 A4 2.06109 -0.00005 0.00000 -0.01810 -0.01884 2.04225 A5 2.11542 0.00121 0.00000 -0.00007 -0.00012 2.11530 A6 2.05577 -0.00011 0.00000 0.03244 0.03223 2.08800 A7 2.00477 0.00080 0.00000 0.00182 0.00180 2.00657 A8 2.10278 -0.00088 0.00000 -0.00281 -0.00290 2.09989 A9 1.56695 0.00253 0.00000 0.00000 0.00017 1.56713 A10 2.09780 -0.00055 0.00000 -0.00174 -0.00163 2.09616 A11 1.59676 0.00124 0.00000 0.00449 0.00460 1.60136 A12 1.90327 -0.00192 0.00000 0.00249 0.00215 1.90542 A13 2.10302 -0.00016 0.00000 -0.00211 -0.00196 2.10106 A14 2.10607 -0.00142 0.00000 -0.00880 -0.00882 2.09725 A15 1.91513 -0.00448 0.00000 -0.02473 -0.02444 1.89069 A16 1.99979 0.00110 0.00000 0.00803 0.00781 2.00760 A17 1.55512 0.00301 0.00000 0.02338 0.02321 1.57833 A18 1.58582 0.00328 0.00000 0.01249 0.01222 1.59804 A19 1.76559 0.00228 0.00000 -0.00191 -0.00175 1.76384 A20 2.09897 -0.00031 0.00000 0.00562 0.00568 2.10465 A21 2.09330 -0.00109 0.00000 0.00319 0.00304 2.09634 A22 1.52377 0.00034 0.00000 -0.00975 -0.01008 1.51369 A23 1.80490 -0.00099 0.00000 0.00014 0.00037 1.80527 A24 2.00462 0.00070 0.00000 -0.00397 -0.00397 2.00065 A25 1.76701 0.00108 0.00000 0.00811 0.00816 1.77517 A26 2.10162 -0.00022 0.00000 -0.01147 -0.01154 2.09008 A27 2.10113 -0.00119 0.00000 0.00448 0.00450 2.10562 A28 1.79449 -0.00043 0.00000 0.01497 0.01474 1.80923 A29 1.52468 0.00037 0.00000 -0.02157 -0.02127 1.50341 A30 1.99715 0.00095 0.00000 0.00650 0.00657 2.00372 D1 -0.00321 -0.00012 0.00000 -0.00090 0.00035 -0.00286 D2 2.79359 0.00326 0.00000 0.05208 0.05269 2.84629 D3 -2.80744 -0.00299 0.00000 -0.04185 -0.04156 -2.84899 D4 -0.01064 0.00039 0.00000 0.01113 0.01079 0.00015 D5 1.02717 0.00228 0.00000 0.00921 0.00935 1.03652 D6 2.98663 0.00242 0.00000 0.02844 0.02818 3.01481 D7 -0.60573 0.00148 0.00000 0.02881 0.02858 -0.57715 D8 -1.76858 -0.00184 0.00000 -0.04516 -0.04432 -1.81289 D9 0.19088 -0.00170 0.00000 -0.02593 -0.02548 0.16539 D10 2.88170 -0.00264 0.00000 -0.02556 -0.02508 2.85662 D11 -1.03241 -0.00193 0.00000 -0.01005 -0.00987 -1.04228 D12 0.59807 -0.00023 0.00000 -0.02140 -0.02154 0.57653 D13 -3.00001 -0.00182 0.00000 -0.01032 -0.01048 -3.01048 D14 1.76540 0.00145 0.00000 0.03318 0.03394 1.79934 D15 -2.88731 0.00315 0.00000 0.02183 0.02227 -2.86504 D16 -0.20220 0.00156 0.00000 0.03291 0.03334 -0.16886 D17 -0.03304 0.00029 0.00000 0.00779 0.00791 -0.02513 D18 2.68215 -0.00075 0.00000 0.00182 0.00179 2.68393 D19 -1.79690 -0.00042 0.00000 -0.00399 -0.00387 -1.80078 D20 -2.73994 0.00173 0.00000 0.01461 0.01464 -2.72530 D21 -0.02475 0.00069 0.00000 0.00864 0.00852 -0.01623 D22 1.77939 0.00103 0.00000 0.00283 0.00286 1.78224 D23 1.73760 0.00176 0.00000 0.00813 0.00819 1.74580 D24 -1.83039 0.00072 0.00000 0.00216 0.00207 -1.82832 D25 -0.02626 0.00105 0.00000 -0.00365 -0.00359 -0.02985 D26 3.04507 -0.00028 0.00000 0.00816 0.00823 3.05330 D27 0.94494 -0.00016 0.00000 0.00450 0.00451 0.94946 D28 -1.06082 -0.00091 0.00000 0.01093 0.01099 -1.04984 D29 -1.23329 0.00061 0.00000 0.01002 0.01007 -1.22322 D30 2.94976 0.00072 0.00000 0.00635 0.00636 2.95612 D31 0.94400 -0.00003 0.00000 0.01278 0.01283 0.95683 D32 0.90940 0.00005 0.00000 0.01067 0.01082 0.92022 D33 -1.19073 0.00016 0.00000 0.00700 0.00711 -1.18362 D34 3.08669 -0.00058 0.00000 0.01344 0.01358 3.10027 D35 -0.87364 0.00146 0.00000 0.01145 0.01143 -0.86221 D36 -3.05650 0.00143 0.00000 0.01467 0.01462 -3.04187 D37 1.22897 0.00039 0.00000 0.01215 0.01216 1.24112 D38 -3.00721 0.00131 0.00000 0.00919 0.00934 -2.99787 D39 1.09312 0.00128 0.00000 0.01241 0.01254 1.10565 D40 -0.90461 0.00024 0.00000 0.00989 0.01007 -0.89453 D41 1.27634 0.00022 0.00000 0.00107 0.00096 1.27730 D42 -0.90652 0.00019 0.00000 0.00429 0.00416 -0.90236 D43 -2.90424 -0.00085 0.00000 0.00177 0.00169 -2.90255 Item Value Threshold Converged? Maximum Force 0.041074 0.000450 NO RMS Force 0.005704 0.000300 NO Maximum Displacement 0.076218 0.001800 NO RMS Displacement 0.022071 0.001200 NO Predicted change in Energy=-3.946316D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.278959 -0.003687 -0.376102 2 6 0 -0.188722 1.313277 -0.381019 3 1 0 -0.414530 -0.799036 -0.166845 4 1 0 -1.234802 1.461429 -0.174392 5 6 0 1.659960 1.961747 1.655727 6 1 0 2.319022 2.793199 1.491057 7 1 0 0.764430 2.194646 2.194726 8 6 0 2.153826 0.666656 1.654778 9 1 0 3.194497 0.482609 1.466668 10 1 0 1.649946 -0.101926 2.205004 11 6 0 0.671421 2.368965 -0.297851 12 1 0 1.647546 2.312061 -0.733992 13 1 0 0.290481 3.366655 -0.181639 14 6 0 1.616710 -0.287125 -0.287608 15 1 0 1.939243 -1.304761 -0.168314 16 1 0 2.343056 0.365778 -0.726304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397549 0.000000 3 H 1.075778 2.135118 0.000000 4 H 2.116299 1.076535 2.404705 0.000000 5 C 3.146176 2.826035 3.904767 3.461113 0.000000 6 H 3.933282 3.461737 4.808857 4.144515 1.073681 7 H 3.417236 2.884402 3.991127 3.185476 1.070857 8 C 2.844109 3.170192 3.473185 3.931962 1.386062 9 H 3.483194 3.943365 4.163659 4.823883 2.139719 10 H 2.924271 3.474337 3.220822 4.053070 2.135545 11 C 2.406164 1.364273 3.351520 2.114841 2.226994 12 H 2.713633 2.119915 3.775280 3.056903 2.415291 13 H 3.375966 2.117958 4.224955 2.440579 2.687964 14 C 1.370309 2.414456 2.098232 3.346846 2.972516 15 H 2.119555 3.380474 2.407490 4.210274 3.751694 16 H 2.125945 2.725229 3.045336 3.782344 2.947509 6 7 8 9 10 6 H 0.000000 7 H 1.808362 0.000000 8 C 2.139224 2.134647 0.000000 9 H 2.471007 3.060451 1.073431 0.000000 10 H 3.055999 2.461399 1.071149 1.808994 0.000000 11 C 2.468756 2.500396 2.984651 3.610786 3.650629 12 H 2.373440 3.061220 2.944469 3.253130 3.803292 13 H 2.691049 2.691717 3.759585 4.412249 4.424394 14 C 3.625643 3.612139 2.229586 2.481810 2.499703 15 H 4.437457 4.382921 2.693733 2.728282 2.676406 16 H 3.287802 3.790677 2.407464 2.355361 3.048231 11 12 13 14 15 11 C 0.000000 12 H 1.070643 0.000000 13 H 1.074246 1.805238 0.000000 14 C 2.819307 2.637419 3.888473 0.000000 15 H 3.888498 3.672395 4.953859 1.074170 0.000000 16 H 2.643991 2.066836 3.676273 1.070661 1.806964 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 1.276905 -0.723265 -0.300213 2 6 0 1.310507 0.673868 -0.294605 3 1 0 1.736227 -1.249335 -1.118486 4 1 0 1.804584 1.154396 -1.121592 5 6 0 -1.514469 0.726841 -0.238198 6 1 0 -1.991734 1.298921 0.534935 7 1 0 -1.379305 1.244723 -1.165702 8 6 0 -1.565220 -0.658118 -0.216308 9 1 0 -2.061970 -1.170570 0.585494 10 1 0 -1.484387 -1.214147 -1.128261 11 6 0 0.474864 1.397648 0.504822 12 1 0 0.175658 1.022148 1.461771 13 1 0 0.429486 2.466671 0.409246 14 6 0 0.405526 -1.420788 0.494713 15 1 0 0.319887 -2.485916 0.385127 16 1 0 0.122881 -1.044006 1.456203 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4246698 3.5951625 2.3470951 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 227.1009263013 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= 5.88D-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\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\DA_TS_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999416 0.000694 -0.004322 0.033890 Ang= 3.92 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724155. 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) = -231.602525319 A.U. after 12 cycles NFock= 12 Conv=0.54D-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 0.006172369 -0.004032821 0.005282110 2 6 -0.003099177 -0.004176982 0.005518897 3 1 -0.001628651 0.001649542 -0.003187684 4 1 0.001064444 0.002349430 -0.003145835 5 6 0.006661091 -0.012207988 0.001454476 6 1 0.000819839 -0.000903780 -0.000310114 7 1 0.000041215 -0.000804814 0.000071718 8 6 -0.005424412 0.013453889 0.000142580 9 1 0.000255144 0.001416915 0.000195463 10 1 -0.000726770 0.000559888 -0.000582278 11 6 -0.001771493 0.003121519 -0.004273993 12 1 0.000418257 0.000327171 0.000897684 13 1 0.000183926 -0.000037969 0.001277624 14 6 -0.004155188 -0.000744750 -0.005430118 15 1 0.000542237 0.000289678 0.001367160 16 1 0.000647168 -0.000258929 0.000722310 ------------------------------------------------------------------- Cartesian Forces: Max 0.013453889 RMS 0.003730019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014366458 RMS 0.001828446 Search for a saddle point. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05052 -0.00054 0.00350 0.00935 0.01628 Eigenvalues --- 0.02051 0.02210 0.02543 0.03164 0.03291 Eigenvalues --- 0.03761 0.04171 0.05199 0.05479 0.05629 Eigenvalues --- 0.06086 0.06479 0.06631 0.07149 0.07386 Eigenvalues --- 0.08161 0.09185 0.10537 0.13667 0.17544 Eigenvalues --- 0.19381 0.22133 0.25451 0.26769 0.28491 Eigenvalues --- 0.28602 0.29348 0.29804 0.30210 0.32168 Eigenvalues --- 0.38686 0.40038 0.40307 0.41005 0.41352 Eigenvalues --- 0.72885 2.03401 Eigenvectors required to have negative eigenvalues: R12 R9 D12 D7 D20 1 -0.59383 -0.58424 0.21254 -0.20396 0.13273 D2 D18 R3 D3 D11 1 -0.12275 -0.12114 0.11777 0.11595 0.09817 RFO step: Lambda0=1.167551296D-04 Lambda=-4.50371401D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06256408 RMS(Int)= 0.04109557 Iteration 2 RMS(Cart)= 0.02909684 RMS(Int)= 0.00559703 Iteration 3 RMS(Cart)= 0.00164755 RMS(Int)= 0.00529673 Iteration 4 RMS(Cart)= 0.00000516 RMS(Int)= 0.00529672 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00529672 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64098 0.00126 0.00000 -0.01218 -0.01005 2.63093 R2 2.03293 -0.00079 0.00000 -0.01042 -0.01042 2.02251 R3 2.58951 -0.00302 0.00000 0.02629 0.02800 2.61751 R4 2.03436 -0.00131 0.00000 -0.01525 -0.01525 2.01911 R5 2.57810 0.00182 0.00000 0.06160 0.06194 2.64004 R6 2.02896 -0.00015 0.00000 -0.00134 -0.00134 2.02762 R7 2.02363 -0.00017 0.00000 -0.00146 -0.00146 2.02217 R8 2.61928 -0.01437 0.00000 -0.01274 -0.01495 2.60433 R9 4.20841 0.00104 0.00000 -0.04013 -0.03804 4.17037 R10 2.02849 -0.00003 0.00000 0.00156 0.00156 2.03005 R11 2.02418 -0.00036 0.00000 0.00028 0.00028 2.02446 R12 4.21331 0.00167 0.00000 -0.15961 -0.16305 4.05025 R13 2.02322 0.00000 0.00000 -0.00056 -0.00056 2.02266 R14 2.03003 0.00004 0.00000 -0.00096 -0.00096 2.02907 R15 2.02989 0.00004 0.00000 0.00181 0.00181 2.03170 R16 2.02326 -0.00001 0.00000 0.00013 0.00013 2.02338 A1 2.07334 -0.00227 0.00000 -0.00797 -0.02928 2.04406 A2 2.11980 -0.00056 0.00000 0.00355 -0.00010 2.11969 A3 2.05312 0.00309 0.00000 0.08782 0.06579 2.11891 A4 2.04225 0.00236 0.00000 0.07851 0.05722 2.09948 A5 2.11530 -0.00028 0.00000 -0.01451 -0.01955 2.09575 A6 2.08800 -0.00182 0.00000 0.02014 -0.00057 2.08743 A7 2.00657 0.00070 0.00000 -0.00917 -0.00928 1.99729 A8 2.09989 -0.00046 0.00000 0.00624 0.00491 2.10480 A9 1.56713 0.00005 0.00000 0.01188 0.01139 1.57852 A10 2.09616 -0.00038 0.00000 -0.00957 -0.00869 2.08748 A11 1.60136 0.00005 0.00000 0.00769 0.00752 1.60888 A12 1.90542 0.00034 0.00000 0.00889 0.00962 1.91504 A13 2.10106 -0.00116 0.00000 -0.00362 -0.00676 2.09430 A14 2.09725 -0.00004 0.00000 -0.02883 -0.02677 2.07048 A15 1.89069 0.00272 0.00000 0.01212 0.00786 1.89855 A16 2.00760 0.00085 0.00000 0.00543 0.00433 2.01193 A17 1.57833 -0.00035 0.00000 0.05882 0.06071 1.63904 A18 1.59804 -0.00155 0.00000 -0.00301 -0.00136 1.59668 A19 1.76384 -0.00084 0.00000 0.00037 0.00249 1.76632 A20 2.10465 0.00033 0.00000 0.00406 0.00449 2.10915 A21 2.09634 0.00035 0.00000 0.04384 0.04211 2.13845 A22 1.51369 -0.00116 0.00000 -0.05477 -0.05286 1.46084 A23 1.80527 0.00050 0.00000 -0.01944 -0.02278 1.78249 A24 2.00065 -0.00005 0.00000 -0.01988 -0.02150 1.97914 A25 1.77517 -0.00099 0.00000 0.04715 0.05279 1.82796 A26 2.09008 0.00024 0.00000 -0.01438 -0.01846 2.07162 A27 2.10562 0.00074 0.00000 0.04098 0.04399 2.14962 A28 1.80923 0.00040 0.00000 0.01350 0.01377 1.82301 A29 1.50341 -0.00100 0.00000 -0.07357 -0.07833 1.42508 A30 2.00372 -0.00028 0.00000 -0.02212 -0.02160 1.98211 D1 -0.00286 0.00040 0.00000 0.04876 0.03671 0.03385 D2 2.84629 0.00108 0.00000 0.37143 0.36449 -3.07241 D3 -2.84899 -0.00111 0.00000 -0.29132 -0.29317 3.14102 D4 0.00015 -0.00043 0.00000 0.03135 0.03461 0.03476 D5 1.03652 -0.00117 0.00000 -0.03799 -0.03786 0.99866 D6 3.01481 -0.00126 0.00000 0.00559 0.00814 3.02295 D7 -0.57715 0.00044 0.00000 0.01130 0.01251 -0.56464 D8 -1.81289 -0.00180 0.00000 -0.35891 -0.36594 -2.17883 D9 0.16539 -0.00189 0.00000 -0.31533 -0.31993 -0.15454 D10 2.85662 -0.00019 0.00000 -0.30963 -0.31556 2.54106 D11 -1.04228 0.00084 0.00000 0.02347 0.02155 -1.02074 D12 0.57653 -0.00097 0.00000 -0.04019 -0.03849 0.53804 D13 -3.01048 0.00066 0.00000 0.02740 0.02879 -2.98170 D14 1.79934 0.00222 0.00000 0.36379 0.35660 2.15594 D15 -2.86504 0.00041 0.00000 0.30013 0.29657 -2.56847 D16 -0.16886 0.00205 0.00000 0.36772 0.36385 0.19498 D17 -0.02513 0.00042 0.00000 0.03176 0.03085 0.00572 D18 2.68393 -0.00030 0.00000 -0.03874 -0.03832 2.64561 D19 -1.80078 -0.00042 0.00000 -0.04803 -0.04750 -1.84828 D20 -2.72530 0.00061 0.00000 0.06647 0.06572 -2.65958 D21 -0.01623 -0.00011 0.00000 -0.00403 -0.00345 -0.01968 D22 1.78224 -0.00023 0.00000 -0.01332 -0.01263 1.76961 D23 1.74580 0.00050 0.00000 0.05551 0.05410 1.79990 D24 -1.82832 -0.00022 0.00000 -0.01499 -0.01507 -1.84339 D25 -0.02985 -0.00034 0.00000 -0.02428 -0.02425 -0.05410 D26 3.05330 -0.00055 0.00000 0.02042 0.02215 3.07545 D27 0.94946 -0.00062 0.00000 0.02684 0.02699 0.97645 D28 -1.04984 -0.00032 0.00000 0.06115 0.06039 -0.98945 D29 -1.22322 0.00015 0.00000 0.01170 0.01345 -1.20978 D30 2.95612 0.00008 0.00000 0.01812 0.01828 2.97440 D31 0.95683 0.00038 0.00000 0.05243 0.05168 1.00850 D32 0.92022 -0.00015 0.00000 0.00691 0.00984 0.93007 D33 -1.18362 -0.00022 0.00000 0.01333 0.01468 -1.16894 D34 3.10027 0.00008 0.00000 0.04765 0.04808 -3.13484 D35 -0.86221 -0.00058 0.00000 0.03410 0.03121 -0.83100 D36 -3.04187 -0.00058 0.00000 0.02361 0.02078 -3.02109 D37 1.24112 -0.00007 0.00000 0.06328 0.06094 1.30206 D38 -2.99787 0.00021 0.00000 0.01199 0.01072 -2.98715 D39 1.10565 0.00021 0.00000 0.00150 0.00029 1.10594 D40 -0.89453 0.00072 0.00000 0.04117 0.04044 -0.85409 D41 1.27730 -0.00060 0.00000 0.00465 0.00358 1.28088 D42 -0.90236 -0.00059 0.00000 -0.00584 -0.00685 -0.90921 D43 -2.90255 -0.00009 0.00000 0.03383 0.03330 -2.86924 Item Value Threshold Converged? Maximum Force 0.014366 0.000450 NO RMS Force 0.001828 0.000300 NO Maximum Displacement 0.445578 0.001800 NO RMS Displacement 0.087502 0.001200 NO Predicted change in Energy=-4.338741D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.238050 -0.019495 -0.299146 2 6 0 -0.250518 1.284170 -0.307226 3 1 0 -0.477017 -0.809076 -0.402634 4 1 0 -1.300786 1.465640 -0.382230 5 6 0 1.703099 1.959734 1.628489 6 1 0 2.344250 2.802573 1.455822 7 1 0 0.834319 2.177069 2.214209 8 6 0 2.209405 0.678074 1.611251 9 1 0 3.255655 0.516364 1.428933 10 1 0 1.727136 -0.072377 2.204478 11 6 0 0.634695 2.363935 -0.259736 12 1 0 1.611776 2.291907 -0.690735 13 1 0 0.303991 3.375832 -0.119691 14 6 0 1.594657 -0.282276 -0.203565 15 1 0 1.916211 -1.301864 -0.089805 16 1 0 2.346121 0.360278 -0.614522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392230 0.000000 3 H 1.070266 2.107625 0.000000 4 H 2.140221 1.068466 2.419369 0.000000 5 C 3.127218 2.831961 4.067515 3.648348 0.000000 6 H 3.934471 3.485213 4.945444 4.295592 1.072971 7 H 3.390780 2.886482 4.181452 3.436030 1.070085 8 C 2.832395 3.177913 3.672085 4.112866 1.378150 9 H 3.518429 3.987108 4.363974 4.994256 2.129219 10 H 2.913470 3.472750 3.492571 4.269059 2.112301 11 C 2.416530 1.397050 3.365163 2.137293 2.206866 12 H 2.717176 2.151918 3.749954 3.043174 2.344670 13 H 3.400706 2.172027 4.266555 2.508599 2.649334 14 C 1.385125 2.422637 2.146854 3.386846 2.897377 15 H 2.122385 3.380763 2.463380 4.253664 3.692692 16 H 2.165098 2.773182 3.063069 3.817815 2.828929 6 7 8 9 10 6 H 0.000000 7 H 1.801749 0.000000 8 C 2.134441 2.121652 0.000000 9 H 2.461328 3.039321 1.074258 0.000000 10 H 3.034246 2.420170 1.071297 1.812307 0.000000 11 C 2.461326 2.489010 2.970258 3.624163 3.633372 12 H 2.324867 3.009373 2.874153 3.216813 3.739706 13 H 2.640743 2.676821 3.728895 4.391710 4.395139 14 C 3.582143 3.531590 2.143302 2.462070 2.420801 15 H 4.406652 4.310679 2.626729 2.721512 2.609813 16 H 3.201739 3.686190 2.252499 2.242170 2.918406 11 12 13 14 15 11 C 0.000000 12 H 1.070344 0.000000 13 H 1.073738 1.792006 0.000000 14 C 2.815513 2.619933 3.880027 0.000000 15 H 3.887061 3.656363 4.947827 1.075127 0.000000 16 H 2.658852 2.067913 3.675421 1.070728 1.795235 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 1.233669 -0.801183 -0.284895 2 6 0 1.371506 0.584140 -0.298642 3 1 0 1.937583 -1.367168 -0.859034 4 1 0 2.134027 1.044025 -0.889139 5 6 0 -1.451921 0.800883 -0.262795 6 1 0 -1.921725 1.422990 0.474452 7 1 0 -1.279363 1.281889 -1.202975 8 6 0 -1.588358 -0.569633 -0.214140 9 1 0 -2.173590 -1.023785 0.563858 10 1 0 -1.535955 -1.123523 -1.129638 11 6 0 0.539122 1.378473 0.493774 12 1 0 0.159760 1.015614 1.426541 13 1 0 0.510884 2.448509 0.409285 14 6 0 0.254252 -1.422510 0.472250 15 1 0 0.114945 -2.483260 0.365944 16 1 0 -0.096185 -1.036309 1.407398 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5116415 3.6093341 2.3428481 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 227.4375428158 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= 5.71D-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\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\DA_TS_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999377 0.003154 0.015850 0.031371 Ang= 4.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724141. 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) = -231.595743118 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001979826 0.016684501 -0.019148193 2 6 0.022726815 0.006968062 -0.018365618 3 1 0.001505164 -0.006423465 0.011882957 4 1 -0.004438776 -0.000266414 0.010330319 5 6 -0.009845713 0.013723413 -0.007151132 6 1 0.002356203 -0.000642709 0.001389878 7 1 0.000090175 -0.000225685 0.001378371 8 6 -0.005174609 -0.013972846 -0.003145367 9 1 -0.000425325 0.000344610 0.000469902 10 1 0.002495464 0.000170183 0.002476504 11 6 0.001872184 -0.012448769 0.020876503 12 1 -0.000883104 -0.002051536 -0.003289251 13 1 -0.005757958 -0.001123308 -0.003357573 14 6 0.002420559 -0.000586750 0.014194126 15 1 0.000187009 -0.000593489 -0.001797048 16 1 -0.005148261 0.000444201 -0.006744375 ------------------------------------------------------------------- Cartesian Forces: Max 0.022726815 RMS 0.008407452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016053853 RMS 0.003542985 Search for a saddle point. Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05064 -0.00280 0.00927 0.01718 0.02014 Eigenvalues --- 0.02032 0.02215 0.02598 0.03291 0.03946 Eigenvalues --- 0.03989 0.04564 0.05302 0.05499 0.05781 Eigenvalues --- 0.06412 0.06675 0.07038 0.07646 0.08945 Eigenvalues --- 0.09369 0.10611 0.11279 0.13897 0.17931 Eigenvalues --- 0.19475 0.22209 0.25472 0.26780 0.28498 Eigenvalues --- 0.28605 0.29364 0.29804 0.30158 0.31920 Eigenvalues --- 0.39227 0.40045 0.40322 0.41008 0.41405 Eigenvalues --- 0.73473 2.03664 Eigenvectors required to have negative eigenvalues: R12 R9 D7 D12 D10 1 -0.58544 -0.58321 -0.21732 0.20173 -0.15666 D15 D20 D18 R3 D5 1 0.14462 0.14345 -0.13221 0.12827 -0.09586 RFO step: Lambda0=1.347117506D-03 Lambda=-1.13246994D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.985 Iteration 1 RMS(Cart)= 0.10135655 RMS(Int)= 0.00640668 Iteration 2 RMS(Cart)= 0.00717954 RMS(Int)= 0.00159943 Iteration 3 RMS(Cart)= 0.00002024 RMS(Int)= 0.00159932 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00159932 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63093 -0.00714 0.00000 -0.00732 -0.00636 2.62457 R2 2.02251 0.00258 0.00000 0.01031 0.01031 2.03282 R3 2.61751 -0.00480 0.00000 -0.04119 -0.04084 2.57667 R4 2.01911 0.00359 0.00000 0.01130 0.01130 2.03041 R5 2.64004 -0.01605 0.00000 -0.04521 -0.04455 2.59550 R6 2.02762 0.00068 0.00000 0.00231 0.00231 2.02993 R7 2.02217 0.00064 0.00000 0.00076 0.00076 2.02292 R8 2.60433 0.00862 0.00000 -0.00900 -0.00994 2.59439 R9 4.17037 -0.00815 0.00000 -0.05029 -0.05012 4.12025 R10 2.03005 -0.00055 0.00000 -0.00571 -0.00571 2.02434 R11 2.02446 0.00013 0.00000 -0.00436 -0.00436 2.02010 R12 4.05025 -0.00282 0.00000 0.22746 0.22667 4.27692 R13 2.02266 0.00066 0.00000 0.00208 0.00208 2.02474 R14 2.02907 0.00028 0.00000 0.00120 0.00120 2.03027 R15 2.03170 0.00043 0.00000 0.00193 0.00193 2.03363 R16 2.02338 -0.00076 0.00000 -0.00104 -0.00104 2.02235 A1 2.04406 0.00574 0.00000 0.02788 0.02386 2.06791 A2 2.11969 0.00050 0.00000 -0.00439 -0.00443 2.11527 A3 2.11891 -0.00609 0.00000 -0.01950 -0.02309 2.09581 A4 2.09948 -0.00307 0.00000 -0.00227 -0.00801 2.09146 A5 2.09575 0.00431 0.00000 0.03441 0.03285 2.12860 A6 2.08743 -0.00107 0.00000 -0.02688 -0.03237 2.05506 A7 1.99729 0.00052 0.00000 0.02472 0.02424 2.02153 A8 2.10480 -0.00016 0.00000 -0.03250 -0.03287 2.07193 A9 1.57852 0.00230 0.00000 0.00015 0.00213 1.58066 A10 2.08748 -0.00078 0.00000 -0.00001 0.00114 2.08861 A11 1.60888 0.00200 0.00000 0.03210 0.03390 1.64278 A12 1.91504 -0.00297 0.00000 -0.00908 -0.01445 1.90059 A13 2.09430 -0.00031 0.00000 -0.01456 -0.01497 2.07933 A14 2.07048 0.00009 0.00000 0.02068 0.02175 2.09223 A15 1.89855 -0.00004 0.00000 -0.00454 -0.01024 1.88831 A16 2.01193 -0.00047 0.00000 0.00396 0.00365 2.01558 A17 1.63904 0.00004 0.00000 -0.02451 -0.02283 1.61621 A18 1.59668 0.00142 0.00000 0.00947 0.01194 1.60862 A19 1.76632 0.00022 0.00000 -0.02272 -0.02410 1.74222 A20 2.10915 -0.00169 0.00000 0.02237 0.02312 2.13227 A21 2.13845 -0.00218 0.00000 -0.04030 -0.04065 2.09780 A22 1.46084 0.00466 0.00000 0.01243 0.01239 1.47323 A23 1.78249 0.00050 0.00000 0.01965 0.02016 1.80265 A24 1.97914 0.00215 0.00000 0.01858 0.01835 1.99750 A25 1.82796 -0.00361 0.00000 -0.04695 -0.04823 1.77973 A26 2.07162 0.00252 0.00000 0.01058 0.00951 2.08113 A27 2.14962 -0.00500 0.00000 -0.03805 -0.03679 2.11283 A28 1.82301 -0.00063 0.00000 -0.00389 -0.00229 1.82072 A29 1.42508 0.00837 0.00000 0.09686 0.09634 1.52142 A30 1.98211 0.00067 0.00000 0.00961 0.00863 1.99074 D1 0.03385 -0.00135 0.00000 -0.02936 -0.03017 0.00369 D2 -3.07241 -0.00686 0.00000 -0.20184 -0.20478 3.00599 D3 3.14102 0.00340 0.00000 0.10038 0.10243 -3.03973 D4 0.03476 -0.00210 0.00000 -0.07210 -0.07218 -0.03742 D5 0.99866 0.00195 0.00000 0.00858 0.00703 1.00569 D6 3.02295 -0.00010 0.00000 -0.02505 -0.02572 2.99724 D7 -0.56464 -0.00464 0.00000 -0.06938 -0.06931 -0.63394 D8 -2.17883 0.00715 0.00000 0.14483 0.14266 -2.03617 D9 -0.15454 0.00510 0.00000 0.11120 0.10991 -0.04463 D10 2.54106 0.00055 0.00000 0.06687 0.06632 2.60738 D11 -1.02074 -0.00197 0.00000 -0.03855 -0.03731 -1.05804 D12 0.53804 0.00334 0.00000 -0.03313 -0.03318 0.50486 D13 -2.98170 -0.00175 0.00000 -0.02695 -0.02675 -3.00845 D14 2.15594 -0.00740 0.00000 -0.21032 -0.20890 1.94704 D15 -2.56847 -0.00209 0.00000 -0.20490 -0.20477 -2.77324 D16 0.19498 -0.00717 0.00000 -0.19872 -0.19834 -0.00336 D17 0.00572 -0.00032 0.00000 -0.17840 -0.17852 -0.17280 D18 2.64561 -0.00195 0.00000 -0.15506 -0.15393 2.49168 D19 -1.84828 -0.00019 0.00000 -0.13656 -0.13552 -1.98380 D20 -2.65958 0.00057 0.00000 -0.16646 -0.16769 -2.82727 D21 -0.01968 -0.00107 0.00000 -0.14312 -0.14311 -0.16279 D22 1.76961 0.00070 0.00000 -0.12462 -0.12470 1.64491 D23 1.79990 0.00047 0.00000 -0.20077 -0.20117 1.59873 D24 -1.84339 -0.00117 0.00000 -0.17742 -0.17659 -2.01998 D25 -0.05410 0.00060 0.00000 -0.15893 -0.15818 -0.21227 D26 3.07545 -0.00059 0.00000 0.10273 0.10341 -3.10432 D27 0.97645 0.00036 0.00000 0.07760 0.07774 1.05419 D28 -0.98945 -0.00269 0.00000 0.05686 0.05677 -0.93268 D29 -1.20978 0.00008 0.00000 0.12832 0.12905 -1.08072 D30 2.97440 0.00104 0.00000 0.10319 0.10339 3.07779 D31 1.00850 -0.00202 0.00000 0.08244 0.08242 1.09092 D32 0.93007 -0.00069 0.00000 0.14026 0.14144 1.07151 D33 -1.16894 0.00026 0.00000 0.11513 0.11578 -1.05317 D34 -3.13484 -0.00279 0.00000 0.09439 0.09481 -3.04003 D35 -0.83100 0.00125 0.00000 0.12926 0.12854 -0.70246 D36 -3.02109 0.00048 0.00000 0.14272 0.14198 -2.87911 D37 1.30206 -0.00207 0.00000 0.11143 0.11021 1.41227 D38 -2.98715 0.00157 0.00000 0.15779 0.15768 -2.82948 D39 1.10594 0.00081 0.00000 0.17125 0.17112 1.27706 D40 -0.85409 -0.00174 0.00000 0.13996 0.13935 -0.71474 D41 1.28088 0.00192 0.00000 0.15448 0.15451 1.43539 D42 -0.90921 0.00116 0.00000 0.16794 0.16795 -0.74126 D43 -2.86924 -0.00139 0.00000 0.13665 0.13618 -2.73306 Item Value Threshold Converged? Maximum Force 0.016054 0.000450 NO RMS Force 0.003543 0.000300 NO Maximum Displacement 0.318227 0.001800 NO RMS Displacement 0.103547 0.001200 NO Predicted change in Energy=-7.696312D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.242991 -0.012639 -0.323188 2 6 0 -0.176468 1.311046 -0.352326 3 1 0 -0.502109 -0.785513 -0.254862 4 1 0 -1.224947 1.540684 -0.303367 5 6 0 1.606703 1.951684 1.665574 6 1 0 2.210743 2.836160 1.583564 7 1 0 0.685458 2.063950 2.199094 8 6 0 2.223342 0.725745 1.624800 9 1 0 3.258385 0.671266 1.354128 10 1 0 1.867040 -0.070352 2.242879 11 6 0 0.711163 2.356712 -0.280668 12 1 0 1.716441 2.277494 -0.642796 13 1 0 0.352102 3.364520 -0.182290 14 6 0 1.567106 -0.332792 -0.264949 15 1 0 1.853593 -1.358285 -0.108779 16 1 0 2.299500 0.250807 -0.782921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388862 0.000000 3 H 1.075722 2.123936 0.000000 4 H 2.137299 1.074448 2.436399 0.000000 5 C 3.110217 2.768038 3.953152 3.473311 0.000000 6 H 3.952646 3.431096 4.884250 4.128284 1.074192 7 H 3.296953 2.796341 3.943559 3.191514 1.070485 8 C 2.874310 3.163968 3.639385 4.033937 1.372892 9 H 3.517629 3.888383 4.341932 4.858337 2.112942 10 H 3.037361 3.580401 3.516111 4.317313 2.118888 11 C 2.415537 1.373478 3.368423 2.101176 2.180343 12 H 2.741882 2.145110 3.801904 3.051206 2.333830 13 H 3.381858 2.127218 4.237656 2.414150 2.642863 14 C 1.363514 2.397893 2.118186 3.362580 2.991207 15 H 2.109685 3.362409 2.428732 4.233118 3.763666 16 H 2.123673 2.727625 3.033450 3.783580 3.060731 6 7 8 9 10 6 H 0.000000 7 H 1.817052 0.000000 8 C 2.110855 2.117945 0.000000 9 H 2.415981 3.045240 1.071235 0.000000 10 H 3.000107 2.439938 1.068992 1.809894 0.000000 11 C 2.440076 2.497116 2.928745 3.464336 3.687137 12 H 2.348004 3.030654 2.794077 2.990864 3.723195 13 H 2.617623 2.733788 3.705435 4.249786 4.469321 14 C 3.724719 3.548687 2.263250 2.547541 2.539299 15 H 4.537065 4.289814 2.735908 2.869253 2.681277 16 H 3.506021 3.845130 2.455298 2.379753 3.073374 11 12 13 14 15 11 C 0.000000 12 H 1.071445 0.000000 13 H 1.074375 1.804192 0.000000 14 C 2.822466 2.641716 3.892709 0.000000 15 H 3.890488 3.677347 4.956286 1.076151 0.000000 16 H 2.685127 2.113541 3.721334 1.070179 1.800688 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 1.336547 -0.599010 -0.327760 2 6 0 1.228278 0.784387 -0.269198 3 1 0 1.985657 -1.031891 -1.068332 4 1 0 1.784449 1.393659 -0.957601 5 6 0 -1.533349 0.599590 -0.305256 6 1 0 -2.117035 1.189928 0.376433 7 1 0 -1.370481 1.028786 -1.272315 8 6 0 -1.527913 -0.765359 -0.157887 9 1 0 -1.968360 -1.197167 0.717952 10 1 0 -1.511434 -1.394202 -1.022195 11 6 0 0.307940 1.408104 0.537273 12 1 0 -0.040734 0.969182 1.450382 13 1 0 0.163865 2.470728 0.471297 14 6 0 0.556854 -1.402040 0.450952 15 1 0 0.568958 -2.465529 0.286802 16 1 0 0.294978 -1.117526 1.448828 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4638375 3.6032208 2.3540747 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 227.5467272396 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= 5.53D-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\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\DA_TS_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997023 -0.005852 -0.010961 -0.076091 Ang= -8.84 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724124. 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) = -231.599768220 A.U. after 14 cycles NFock= 14 Conv=0.51D-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 -0.007171123 0.001098608 -0.008916621 2 6 -0.001105867 0.008649379 -0.009613850 3 1 0.001721784 0.000583496 0.006773799 4 1 -0.000349547 -0.002696711 0.003670093 5 6 0.002335539 0.003226855 0.001742241 6 1 -0.002834666 0.001640966 -0.002554016 7 1 0.001150759 0.001239583 0.002218711 8 6 -0.000991906 -0.002698694 -0.002075781 9 1 0.002639522 -0.000591561 0.001432856 10 1 -0.002455303 -0.003942842 -0.003636243 11 6 0.002511219 -0.002264212 0.007579966 12 1 -0.002387821 -0.000781681 -0.003007931 13 1 -0.001119417 -0.000271938 -0.001697385 14 6 0.006199777 -0.008116744 0.004127228 15 1 0.000431630 0.000880687 -0.000498311 16 1 0.001425420 0.004044808 0.004455244 ------------------------------------------------------------------- Cartesian Forces: Max 0.009613850 RMS 0.003874580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007298947 RMS 0.001902941 Search for a saddle point. Step number 14 out of a maximum of 99 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 --- -0.05053 0.00210 0.00997 0.01634 0.01855 Eigenvalues --- 0.02023 0.02241 0.02934 0.03275 0.03866 Eigenvalues --- 0.03977 0.04607 0.05288 0.05555 0.05799 Eigenvalues --- 0.06408 0.06761 0.07046 0.07708 0.08161 Eigenvalues --- 0.09070 0.10150 0.10809 0.13912 0.17886 Eigenvalues --- 0.19464 0.22233 0.25466 0.26793 0.28497 Eigenvalues --- 0.28606 0.29376 0.29811 0.30191 0.31997 Eigenvalues --- 0.39270 0.40052 0.40328 0.41010 0.41416 Eigenvalues --- 0.73236 2.03614 Eigenvectors required to have negative eigenvalues: R9 R12 D7 D12 D10 1 0.59398 0.57177 0.22048 -0.19795 0.16549 D15 D18 D20 R3 R1 1 -0.14193 0.14093 -0.13789 -0.12559 0.09748 RFO step: Lambda0=3.908487638D-05 Lambda=-6.29952706D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05599058 RMS(Int)= 0.00243507 Iteration 2 RMS(Cart)= 0.00236417 RMS(Int)= 0.00106753 Iteration 3 RMS(Cart)= 0.00000326 RMS(Int)= 0.00106752 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00106752 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62457 0.00341 0.00000 0.01043 0.01058 2.63515 R2 2.03282 -0.00118 0.00000 -0.00672 -0.00672 2.02610 R3 2.57667 0.00730 0.00000 0.03485 0.03512 2.61178 R4 2.03041 -0.00007 0.00000 0.00149 0.00149 2.03190 R5 2.59550 -0.00128 0.00000 -0.01759 -0.01770 2.57780 R6 2.02993 -0.00005 0.00000 -0.00528 -0.00528 2.02465 R7 2.02292 0.00025 0.00000 0.00103 0.00103 2.02396 R8 2.59439 0.00533 0.00000 0.00160 0.00135 2.59574 R9 4.12025 0.00189 0.00000 0.12193 0.12260 4.24285 R10 2.02434 0.00222 0.00000 0.01134 0.01134 2.03568 R11 2.02010 0.00165 0.00000 0.00442 0.00442 2.02452 R12 4.27692 -0.00501 0.00000 -0.12746 -0.12819 4.14873 R13 2.02474 -0.00117 0.00000 -0.00152 -0.00152 2.02322 R14 2.03027 -0.00004 0.00000 0.00007 0.00007 2.03035 R15 2.03363 -0.00080 0.00000 -0.00395 -0.00395 2.02968 R16 2.02235 0.00102 0.00000 0.00139 0.00139 2.02374 A1 2.06791 0.00057 0.00000 0.00826 0.00351 2.07142 A2 2.11527 0.00123 0.00000 0.01260 0.01172 2.12699 A3 2.09581 -0.00207 0.00000 -0.03331 -0.03685 2.05896 A4 2.09146 -0.00231 0.00000 -0.03833 -0.04018 2.05128 A5 2.12860 -0.00103 0.00000 -0.00958 -0.00930 2.11930 A6 2.05506 0.00306 0.00000 0.03588 0.03290 2.08796 A7 2.02153 -0.00120 0.00000 0.00195 0.00174 2.02327 A8 2.07193 0.00183 0.00000 0.02494 0.02435 2.09628 A9 1.58066 -0.00048 0.00000 -0.01404 -0.01362 1.56703 A10 2.08861 -0.00020 0.00000 -0.00997 -0.00988 2.07873 A11 1.64278 -0.00010 0.00000 -0.00350 -0.00367 1.63911 A12 1.90059 -0.00051 0.00000 -0.01757 -0.01771 1.88288 A13 2.07933 0.00030 0.00000 -0.00744 -0.00782 2.07151 A14 2.09223 0.00090 0.00000 0.02314 0.02406 2.11629 A15 1.88831 0.00146 0.00000 0.03321 0.03192 1.92023 A16 2.01558 -0.00051 0.00000 -0.01080 -0.01128 2.00430 A17 1.61621 -0.00092 0.00000 -0.01243 -0.01190 1.60431 A18 1.60862 -0.00225 0.00000 -0.03568 -0.03543 1.57319 A19 1.74222 0.00122 0.00000 -0.01171 -0.01176 1.73046 A20 2.13227 -0.00097 0.00000 -0.04995 -0.05037 2.08189 A21 2.09780 -0.00084 0.00000 -0.00080 -0.00166 2.09614 A22 1.47323 0.00172 0.00000 0.06569 0.06666 1.53990 A23 1.80265 0.00047 0.00000 0.02187 0.02172 1.82437 A24 1.99750 0.00062 0.00000 0.02397 0.02172 2.01921 A25 1.77973 0.00003 0.00000 0.01154 0.01265 1.79238 A26 2.08113 0.00110 0.00000 0.00246 0.00146 2.08259 A27 2.11283 -0.00016 0.00000 0.01534 0.01569 2.12852 A28 1.82072 -0.00040 0.00000 -0.02159 -0.02096 1.79976 A29 1.52142 -0.00294 0.00000 -0.04262 -0.04395 1.47747 A30 1.99074 0.00050 0.00000 0.00617 0.00526 1.99600 D1 0.00369 -0.00007 0.00000 -0.00044 -0.00352 0.00017 D2 3.00599 -0.00227 0.00000 -0.10096 -0.10191 2.90409 D3 -3.03973 0.00321 0.00000 0.14690 0.14546 -2.89427 D4 -0.03742 0.00101 0.00000 0.04638 0.04708 0.00965 D5 1.00569 -0.00115 0.00000 -0.00147 -0.00224 1.00346 D6 2.99724 -0.00111 0.00000 -0.01896 -0.01866 2.97857 D7 -0.63394 0.00239 0.00000 0.03840 0.03866 -0.59528 D8 -2.03617 0.00202 0.00000 0.14584 0.14350 -1.89267 D9 -0.04463 0.00207 0.00000 0.12835 0.12708 0.08245 D10 2.60738 0.00556 0.00000 0.18571 0.18440 2.79178 D11 -1.05804 0.00085 0.00000 0.00395 0.00449 -1.05355 D12 0.50486 0.00350 0.00000 0.06659 0.06684 0.57170 D13 -3.00845 -0.00022 0.00000 -0.01448 -0.01334 -3.02179 D14 1.94704 -0.00171 0.00000 -0.10015 -0.10157 1.84547 D15 -2.77324 0.00095 0.00000 -0.03751 -0.03921 -2.81246 D16 -0.00336 -0.00278 0.00000 -0.11858 -0.11940 -0.12276 D17 -0.17280 0.00157 0.00000 0.07206 0.07201 -0.10079 D18 2.49168 0.00301 0.00000 0.08050 0.08064 2.57232 D19 -1.98380 0.00161 0.00000 0.06927 0.06979 -1.91401 D20 -2.82727 0.00092 0.00000 0.03338 0.03319 -2.79408 D21 -0.16279 0.00236 0.00000 0.04182 0.04182 -0.12097 D22 1.64491 0.00096 0.00000 0.03059 0.03097 1.67588 D23 1.59873 0.00150 0.00000 0.05524 0.05482 1.65354 D24 -2.01998 0.00295 0.00000 0.06368 0.06345 -1.95653 D25 -0.21227 0.00155 0.00000 0.05245 0.05260 -0.15968 D26 -3.10432 0.00096 0.00000 -0.02460 -0.02395 -3.12827 D27 1.05419 0.00171 0.00000 0.01661 0.01704 1.07123 D28 -0.93268 0.00071 0.00000 -0.02208 -0.02256 -0.95524 D29 -1.08072 -0.00029 0.00000 -0.02400 -0.02343 -1.10415 D30 3.07779 0.00046 0.00000 0.01721 0.01756 3.09535 D31 1.09092 -0.00054 0.00000 -0.02148 -0.02204 1.06888 D32 1.07151 -0.00071 0.00000 -0.04205 -0.04115 1.03036 D33 -1.05317 0.00004 0.00000 -0.00085 -0.00016 -1.05332 D34 -3.04003 -0.00096 0.00000 -0.03953 -0.03975 -3.07979 D35 -0.70246 0.00085 0.00000 -0.02947 -0.03040 -0.73286 D36 -2.87911 -0.00022 0.00000 -0.02812 -0.02859 -2.90770 D37 1.41227 0.00004 0.00000 -0.02222 -0.02303 1.38924 D38 -2.82948 0.00053 0.00000 -0.02481 -0.02506 -2.85453 D39 1.27706 -0.00054 0.00000 -0.02346 -0.02325 1.25382 D40 -0.71474 -0.00027 0.00000 -0.01756 -0.01769 -0.73243 D41 1.43539 0.00126 0.00000 -0.01074 -0.01139 1.42400 D42 -0.74126 0.00019 0.00000 -0.00939 -0.00958 -0.75083 D43 -2.73306 0.00045 0.00000 -0.00349 -0.00402 -2.73708 Item Value Threshold Converged? Maximum Force 0.007299 0.000450 NO RMS Force 0.001903 0.000300 NO Maximum Displacement 0.210326 0.001800 NO RMS Displacement 0.056093 0.001200 NO Predicted change in Energy=-3.856174D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.257239 0.013737 -0.354024 2 6 0 -0.184028 1.336293 -0.379578 3 1 0 -0.460144 -0.764942 -0.185040 4 1 0 -1.233568 1.513077 -0.226787 5 6 0 1.624546 1.939515 1.679761 6 1 0 2.238228 2.812174 1.580971 7 1 0 0.708468 2.069903 2.219121 8 6 0 2.189234 0.689049 1.614504 9 1 0 3.234993 0.606015 1.369703 10 1 0 1.793070 -0.129962 2.180211 11 6 0 0.692139 2.379806 -0.314673 12 1 0 1.662975 2.276573 -0.754096 13 1 0 0.326091 3.385939 -0.224859 14 6 0 1.597786 -0.306354 -0.250761 15 1 0 1.883203 -1.328103 -0.082931 16 1 0 2.360811 0.297768 -0.697629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394462 0.000000 3 H 1.072164 2.128209 0.000000 4 H 2.118186 1.075236 2.406096 0.000000 5 C 3.116798 2.806366 3.890694 3.462021 0.000000 6 H 3.936975 3.448086 4.816197 4.124198 1.071400 7 H 3.324531 2.843936 3.896407 3.172385 1.071032 8 C 2.839676 3.166649 3.517336 3.973028 1.373607 9 H 3.491282 3.909347 4.236837 4.831106 2.113741 10 H 2.966779 3.551245 3.327850 4.201637 2.135787 11 C 2.406027 1.364111 3.351716 2.113596 2.245218 12 H 2.693803 2.106136 3.752635 3.041536 2.457385 13 H 3.375377 2.117831 4.224874 2.437243 2.721342 14 C 1.382096 2.426879 2.109431 3.365630 2.961681 15 H 2.125509 3.385329 2.412229 4.219865 3.721735 16 H 2.150292 2.766929 3.057758 3.823379 2.981510 6 7 8 9 10 6 H 0.000000 7 H 1.816141 0.000000 8 C 2.123955 2.113052 0.000000 9 H 2.430085 3.041022 1.077234 0.000000 10 H 3.035361 2.453015 1.071330 1.810449 0.000000 11 C 2.484109 2.552728 2.970131 3.528394 3.706134 12 H 2.463802 3.129507 2.899560 3.126104 3.797169 13 H 2.691931 2.801999 3.758693 4.328085 4.505324 14 C 3.672958 3.540876 2.195416 2.477653 2.445174 15 H 4.476215 4.269179 2.654024 2.770974 2.562319 16 H 3.395479 3.791851 2.351276 2.265629 2.964329 11 12 13 14 15 11 C 0.000000 12 H 1.070641 0.000000 13 H 1.074412 1.816052 0.000000 14 C 2.835442 2.632319 3.905241 0.000000 15 H 3.901401 3.673235 4.966582 1.074059 0.000000 16 H 2.695552 2.099007 3.728323 1.070916 1.802615 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 1.227815 -0.784677 -0.310749 2 6 0 1.346609 0.604351 -0.278934 3 1 0 1.701063 -1.323522 -1.107754 4 1 0 1.912994 1.072818 -1.063714 5 6 0 -1.452442 0.806064 -0.296725 6 1 0 -1.921107 1.467868 0.403465 7 1 0 -1.249743 1.216155 -1.265150 8 6 0 -1.598615 -0.553288 -0.164082 9 1 0 -2.109431 -0.936248 0.703583 10 1 0 -1.623206 -1.195930 -1.020911 11 6 0 0.557678 1.367308 0.531180 12 1 0 0.241587 0.974088 1.475498 13 1 0 0.588962 2.438887 0.459752 14 6 0 0.301355 -1.455745 0.464834 15 1 0 0.139104 -2.504723 0.300755 16 1 0 0.025374 -1.113474 1.441331 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4245997 3.6144977 2.3544394 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 227.3181114781 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= 5.82D-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\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\DA_TS_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997119 0.003788 -0.002921 0.075703 Ang= 8.70 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724194. 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) = -231.601737158 A.U. after 13 cycles NFock= 13 Conv=0.71D-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 0.014121471 -0.003758847 0.000473576 2 6 -0.004339470 -0.005270731 0.000936138 3 1 -0.001956894 -0.000444518 0.000027396 4 1 0.000505257 0.001356123 -0.000666670 5 6 -0.000960266 -0.002672901 -0.000435372 6 1 -0.000039486 0.001405220 -0.001803352 7 1 0.000067612 0.002278466 -0.000286178 8 6 0.005762741 -0.000100451 0.000446976 9 1 -0.001503541 -0.000553276 0.002388018 10 1 -0.001822244 0.001285959 -0.000592491 11 6 -0.000135990 0.000949286 -0.000717808 12 1 0.002059434 0.002714099 0.002976043 13 1 0.001278242 -0.000109496 0.000900636 14 6 -0.011116238 0.002667291 -0.001600057 15 1 0.000140320 -0.000364740 -0.000515328 16 1 -0.002060947 0.000618516 -0.001531528 ------------------------------------------------------------------- Cartesian Forces: Max 0.014121471 RMS 0.003222949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011161215 RMS 0.001666500 Search for a saddle point. Step number 15 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05105 -0.00197 0.01078 0.01515 0.02013 Eigenvalues --- 0.02103 0.02452 0.03217 0.03321 0.03820 Eigenvalues --- 0.04073 0.04600 0.05287 0.05664 0.05980 Eigenvalues --- 0.06383 0.06790 0.07271 0.07531 0.07664 Eigenvalues --- 0.08851 0.09512 0.10774 0.13808 0.17773 Eigenvalues --- 0.19460 0.22885 0.25785 0.27149 0.28495 Eigenvalues --- 0.28606 0.29410 0.29825 0.30229 0.32183 Eigenvalues --- 0.39261 0.40057 0.40330 0.41011 0.41419 Eigenvalues --- 0.73125 2.03648 Eigenvectors required to have negative eigenvalues: R9 R12 D7 D12 D10 1 0.59551 0.56324 0.22147 -0.19029 0.18607 D18 D15 D20 R3 R1 1 0.15039 -0.14318 -0.13219 -0.12832 0.09787 RFO step: Lambda0=4.505788218D-05 Lambda=-5.73127390D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.951 Iteration 1 RMS(Cart)= 0.09101173 RMS(Int)= 0.00532972 Iteration 2 RMS(Cart)= 0.00603123 RMS(Int)= 0.00125731 Iteration 3 RMS(Cart)= 0.00001456 RMS(Int)= 0.00125719 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00125719 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63515 0.00050 0.00000 0.00620 0.00717 2.64232 R2 2.02610 0.00164 0.00000 0.01419 0.01419 2.04029 R3 2.61178 -0.01116 0.00000 -0.08587 -0.08572 2.52607 R4 2.03190 -0.00036 0.00000 -0.00365 -0.00365 2.02825 R5 2.57780 0.00430 0.00000 0.03891 0.03971 2.61751 R6 2.02465 0.00129 0.00000 0.01310 0.01310 2.03775 R7 2.02396 0.00008 0.00000 0.00072 0.00072 2.02468 R8 2.59574 0.00058 0.00000 0.02271 0.02174 2.61748 R9 4.24285 -0.00314 0.00000 -0.18629 -0.18758 4.05526 R10 2.03568 -0.00196 0.00000 -0.01433 -0.01433 2.02135 R11 2.02452 -0.00062 0.00000 0.00023 0.00023 2.02476 R12 4.14873 0.00358 0.00000 0.06628 0.06693 4.21567 R13 2.02322 0.00038 0.00000 0.00115 0.00115 2.02437 R14 2.03035 -0.00046 0.00000 -0.00204 -0.00204 2.02830 R15 2.02968 0.00030 0.00000 -0.00011 -0.00011 2.02957 R16 2.02374 -0.00048 0.00000 -0.00043 -0.00043 2.02330 A1 2.07142 -0.00150 0.00000 -0.05854 -0.05787 2.01356 A2 2.12699 0.00044 0.00000 -0.00715 -0.00940 2.11758 A3 2.05896 0.00115 0.00000 0.04797 0.04647 2.10543 A4 2.05128 0.00196 0.00000 0.03300 0.03134 2.08262 A5 2.11930 -0.00082 0.00000 -0.01044 -0.01209 2.10721 A6 2.08796 -0.00114 0.00000 -0.03995 -0.03977 2.04819 A7 2.02327 -0.00084 0.00000 -0.03503 -0.03589 1.98738 A8 2.09628 0.00086 0.00000 0.00802 0.00884 2.10512 A9 1.56703 -0.00132 0.00000 -0.02706 -0.02538 1.54165 A10 2.07873 0.00051 0.00000 0.03127 0.03159 2.11032 A11 1.63911 0.00005 0.00000 -0.03038 -0.02900 1.61011 A12 1.88288 -0.00012 0.00000 0.03856 0.03364 1.91652 A13 2.07151 0.00012 0.00000 0.03634 0.03766 2.10917 A14 2.11629 -0.00042 0.00000 -0.03798 -0.03914 2.07715 A15 1.92023 -0.00127 0.00000 -0.03297 -0.03623 1.88400 A16 2.00430 0.00022 0.00000 0.01103 0.01096 2.01526 A17 1.60431 0.00174 0.00000 0.02184 0.02339 1.62770 A18 1.57319 -0.00012 0.00000 -0.00595 -0.00629 1.56690 A19 1.73046 0.00058 0.00000 0.07334 0.07276 1.80322 A20 2.08189 0.00142 0.00000 0.03426 0.03502 2.11691 A21 2.09614 0.00073 0.00000 0.00290 0.00340 2.09954 A22 1.53990 -0.00224 0.00000 -0.05932 -0.06133 1.47857 A23 1.82437 -0.00089 0.00000 -0.02885 -0.02850 1.79588 A24 2.01921 -0.00108 0.00000 -0.03237 -0.03390 1.98531 A25 1.79238 0.00185 0.00000 -0.00634 -0.00884 1.78354 A26 2.08259 -0.00079 0.00000 0.01546 0.01660 2.09919 A27 2.12852 -0.00059 0.00000 -0.03442 -0.03507 2.09344 A28 1.79976 -0.00027 0.00000 0.00032 0.00027 1.80003 A29 1.47747 0.00013 0.00000 0.01784 0.01978 1.49725 A30 1.99600 0.00067 0.00000 0.01303 0.01275 2.00875 D1 0.00017 -0.00039 0.00000 -0.03825 -0.03451 -0.03434 D2 2.90409 -0.00054 0.00000 -0.12597 -0.12355 2.78054 D3 -2.89427 -0.00097 0.00000 0.03864 0.03982 -2.85445 D4 0.00965 -0.00113 0.00000 -0.04908 -0.04922 -0.03957 D5 1.00346 -0.00001 0.00000 0.02383 0.02441 1.02787 D6 2.97857 0.00058 0.00000 0.02725 0.02648 3.00505 D7 -0.59528 -0.00119 0.00000 0.01472 0.01466 -0.58062 D8 -1.89267 -0.00023 0.00000 0.11458 0.11717 -1.77550 D9 0.08245 0.00036 0.00000 0.11800 0.11923 0.20168 D10 2.79178 -0.00141 0.00000 0.10547 0.10742 2.89920 D11 -1.05355 0.00020 0.00000 0.04074 0.04145 -1.01211 D12 0.57170 -0.00180 0.00000 0.02019 0.02010 0.59180 D13 -3.02179 0.00058 0.00000 0.02393 0.02309 -2.99870 D14 1.84547 0.00045 0.00000 -0.03899 -0.03647 1.80900 D15 -2.81246 -0.00155 0.00000 -0.05954 -0.05782 -2.87027 D16 -0.12276 0.00084 0.00000 -0.05580 -0.05483 -0.17759 D17 -0.10079 0.00121 0.00000 0.16601 0.16615 0.06536 D18 2.57232 0.00108 0.00000 0.19214 0.19263 2.76494 D19 -1.91401 -0.00019 0.00000 0.14173 0.14240 -1.77162 D20 -2.79408 0.00011 0.00000 0.16416 0.16348 -2.63060 D21 -0.12097 -0.00002 0.00000 0.19029 0.18996 0.06898 D22 1.67588 -0.00129 0.00000 0.13988 0.13973 1.81561 D23 1.65354 -0.00012 0.00000 0.16114 0.16070 1.81425 D24 -1.95653 -0.00025 0.00000 0.18726 0.18718 -1.76936 D25 -0.15968 -0.00152 0.00000 0.13686 0.13695 -0.02273 D26 -3.12827 -0.00015 0.00000 -0.13295 -0.13399 3.02092 D27 1.07123 -0.00124 0.00000 -0.16182 -0.16107 0.91015 D28 -0.95524 0.00057 0.00000 -0.10936 -0.11012 -1.06536 D29 -1.10415 -0.00109 0.00000 -0.17097 -0.17147 -1.27562 D30 3.09535 -0.00219 0.00000 -0.19984 -0.19855 2.89681 D31 1.06888 -0.00037 0.00000 -0.14738 -0.14759 0.92129 D32 1.03036 -0.00055 0.00000 -0.13885 -0.14004 0.89032 D33 -1.05332 -0.00164 0.00000 -0.16772 -0.16712 -1.22044 D34 -3.07979 0.00017 0.00000 -0.11526 -0.11616 3.08723 D35 -0.73286 -0.00021 0.00000 -0.14092 -0.13999 -0.87285 D36 -2.90770 -0.00002 0.00000 -0.15552 -0.15472 -3.06242 D37 1.38924 -0.00074 0.00000 -0.17270 -0.17213 1.21711 D38 -2.85453 -0.00078 0.00000 -0.18187 -0.18143 -3.03597 D39 1.25382 -0.00059 0.00000 -0.19647 -0.19616 1.05765 D40 -0.73243 -0.00131 0.00000 -0.21366 -0.21357 -0.94600 D41 1.42400 -0.00103 0.00000 -0.19309 -0.19258 1.23143 D42 -0.75083 -0.00084 0.00000 -0.20769 -0.20731 -0.95814 D43 -2.73708 -0.00156 0.00000 -0.22487 -0.22472 -2.96180 Item Value Threshold Converged? Maximum Force 0.011161 0.000450 NO RMS Force 0.001666 0.000300 NO Maximum Displacement 0.348328 0.001800 NO RMS Displacement 0.091986 0.001200 NO Predicted change in Energy=-5.528825D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.298627 -0.032988 -0.384595 2 6 0 -0.183049 1.279680 -0.387319 3 1 0 -0.430408 -0.792739 -0.145881 4 1 0 -1.223103 1.458388 -0.191527 5 6 0 1.656243 1.968385 1.621584 6 1 0 2.307444 2.803534 1.418443 7 1 0 0.778708 2.228355 2.178608 8 6 0 2.151748 0.675030 1.637149 9 1 0 3.196614 0.486408 1.507423 10 1 0 1.608743 -0.083167 2.164688 11 6 0 0.683360 2.351912 -0.252321 12 1 0 1.673682 2.321713 -0.659666 13 1 0 0.298971 3.345762 -0.123677 14 6 0 1.606915 -0.293083 -0.297417 15 1 0 1.951006 -1.302537 -0.170590 16 1 0 2.315540 0.375834 -0.741005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398254 0.000000 3 H 1.079675 2.101047 0.000000 4 H 2.139425 1.073305 2.387053 0.000000 5 C 3.142192 2.809449 3.886110 3.440655 0.000000 6 H 3.915629 3.432997 4.782899 4.106846 1.078333 7 H 3.451689 2.899818 3.999027 3.196504 1.071414 8 C 2.832453 3.148865 3.464256 3.917566 1.385111 9 H 3.499690 3.954928 4.186278 4.833744 2.140568 10 H 2.866664 3.403030 3.162334 3.993432 2.122753 11 C 2.419351 1.385125 3.337759 2.106343 2.145954 12 H 2.740631 2.146499 3.793545 3.058734 2.308516 13 H 3.388809 2.137884 4.202342 2.425592 2.604859 14 C 1.336738 2.384458 2.103165 3.329845 2.966350 15 H 2.094734 3.356934 2.435495 4.206913 3.741350 16 H 2.088564 2.680482 3.043019 3.741103 2.924503 6 7 8 9 10 6 H 0.000000 7 H 1.801586 0.000000 8 C 2.145367 2.142716 0.000000 9 H 2.483468 3.054691 1.069651 0.000000 10 H 3.062369 2.456071 1.071454 1.810455 0.000000 11 C 2.373408 2.435934 2.922018 3.590718 3.553572 12 H 2.225387 2.977498 2.866264 3.222413 3.710073 13 H 2.589616 2.603701 3.696768 4.385513 4.325467 14 C 3.608871 3.629638 2.230836 2.528279 2.471038 15 H 4.417227 4.400024 2.686818 2.750926 2.656602 16 H 3.249155 3.783890 2.402491 2.417426 3.025441 11 12 13 14 15 11 C 0.000000 12 H 1.071252 0.000000 13 H 1.073332 1.796049 0.000000 14 C 2.801961 2.640614 3.870671 0.000000 15 H 3.868928 3.667600 4.933366 1.074002 0.000000 16 H 2.609159 2.050621 3.642543 1.070686 1.809747 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 1.360031 -0.584583 -0.277922 2 6 0 1.229149 0.807532 -0.277290 3 1 0 1.879141 -1.000004 -1.128597 4 1 0 1.663962 1.376763 -1.076601 5 6 0 -1.568443 0.553561 -0.232800 6 1 0 -2.090293 1.066707 0.559132 7 1 0 -1.520237 1.106182 -1.149432 8 6 0 -1.461553 -0.827411 -0.228018 9 1 0 -1.943826 -1.412226 0.526673 10 1 0 -1.265155 -1.336606 -1.150060 11 6 0 0.254598 1.426557 0.487974 12 1 0 -0.045261 1.027602 1.435867 13 1 0 0.073059 2.479415 0.385137 14 6 0 0.583554 -1.356027 0.489429 15 1 0 0.610116 -2.424631 0.385222 16 1 0 0.254480 -1.000975 1.444425 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4889520 3.6545141 2.3739072 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 228.3438938847 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= 5.73D-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\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\DA_TS_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995795 -0.001422 0.003016 -0.091552 Ang= -10.51 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724226. 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) = -231.599643786 A.U. after 14 cycles NFock= 14 Conv=0.79D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.042556753 0.011584624 0.008177654 2 6 0.011691745 0.013161812 0.006419072 3 1 0.004630501 -0.002186072 -0.005939067 4 1 -0.001694783 -0.002375547 -0.003303719 5 6 0.004532773 -0.000715656 -0.001721924 6 1 0.001794578 -0.004346680 0.005016361 7 1 0.000073209 -0.002928995 0.000670139 8 6 -0.011267016 0.006639449 0.001188660 9 1 0.002188426 0.000219822 -0.003164887 10 1 0.002051398 0.000641532 0.002230776 11 6 -0.005037823 -0.008941713 -0.005468432 12 1 -0.002406542 -0.000743454 -0.004317183 13 1 -0.001889436 0.000196451 0.000542599 14 6 0.034427098 -0.008996278 -0.001110168 15 1 0.001429747 0.000513871 0.001154910 16 1 0.002032878 -0.001723167 -0.000374791 ------------------------------------------------------------------- Cartesian Forces: Max 0.042556753 RMS 0.009313785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033729500 RMS 0.004416750 Search for a saddle point. Step number 16 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05230 0.00324 0.01087 0.01404 0.01850 Eigenvalues --- 0.02063 0.02098 0.03141 0.03365 0.03755 Eigenvalues --- 0.04061 0.04570 0.05265 0.05665 0.05939 Eigenvalues --- 0.06355 0.06726 0.07195 0.07264 0.07602 Eigenvalues --- 0.08650 0.09452 0.10743 0.13757 0.17615 Eigenvalues --- 0.19415 0.23818 0.26323 0.28441 0.28606 Eigenvalues --- 0.29385 0.29635 0.29844 0.30984 0.32095 Eigenvalues --- 0.40044 0.40251 0.40643 0.41016 0.42080 Eigenvalues --- 0.73175 2.04186 Eigenvectors required to have negative eigenvalues: R9 R12 D7 D12 D10 1 -0.60707 -0.55311 -0.21159 0.19472 -0.16982 D20 R3 D15 D18 D11 1 0.15237 0.14135 0.13908 -0.13148 0.09584 RFO step: Lambda0=1.934106512D-04 Lambda=-6.76531079D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02513227 RMS(Int)= 0.00079316 Iteration 2 RMS(Cart)= 0.00066712 RMS(Int)= 0.00049554 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00049554 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64232 -0.00115 0.00000 0.00012 0.00021 2.64253 R2 2.04029 -0.00290 0.00000 -0.01075 -0.01075 2.02954 R3 2.52607 0.03373 0.00000 0.08057 0.08053 2.60660 R4 2.02825 0.00064 0.00000 0.00304 0.00304 2.03129 R5 2.61751 -0.01104 0.00000 -0.03853 -0.03840 2.57910 R6 2.03775 -0.00323 0.00000 -0.00846 -0.00846 2.02930 R7 2.02468 -0.00042 0.00000 -0.00043 -0.00043 2.02425 R8 2.61748 -0.00753 0.00000 -0.00174 -0.00183 2.61565 R9 4.05526 0.00687 0.00000 0.11136 0.11071 4.16597 R10 2.02135 0.00248 0.00000 0.00653 0.00653 2.02788 R11 2.02476 -0.00040 0.00000 -0.00139 -0.00139 2.02336 R12 4.21567 -0.00222 0.00000 0.00269 0.00328 4.21895 R13 2.02437 -0.00056 0.00000 -0.00120 -0.00120 2.02317 R14 2.02830 0.00092 0.00000 0.00208 0.00208 2.03038 R15 2.02957 0.00011 0.00000 0.00001 0.00001 2.02958 R16 2.02330 0.00042 0.00000 -0.00029 -0.00029 2.02302 A1 2.01356 0.00570 0.00000 0.04925 0.04886 2.06242 A2 2.11758 -0.00246 0.00000 -0.00007 -0.00044 2.11714 A3 2.10543 -0.00283 0.00000 -0.02918 -0.03051 2.07492 A4 2.08262 -0.00416 0.00000 -0.02769 -0.02897 2.05365 A5 2.10721 0.00227 0.00000 0.00833 0.00819 2.11540 A6 2.04819 0.00246 0.00000 0.03754 0.03709 2.08528 A7 1.98738 0.00194 0.00000 0.01172 0.01164 1.99902 A8 2.10512 -0.00324 0.00000 -0.00439 -0.00446 2.10065 A9 1.54165 0.00390 0.00000 0.02332 0.02360 1.56525 A10 2.11032 -0.00017 0.00000 -0.01139 -0.01127 2.09905 A11 1.61011 -0.00173 0.00000 -0.00160 -0.00149 1.60862 A12 1.91652 0.00169 0.00000 -0.00809 -0.00873 1.90779 A13 2.10917 -0.00017 0.00000 -0.00420 -0.00417 2.10500 A14 2.07715 -0.00038 0.00000 0.01128 0.01104 2.08819 A15 1.88400 0.00244 0.00000 0.00934 0.00985 1.89385 A16 2.01526 0.00023 0.00000 -0.00578 -0.00566 2.00961 A17 1.62770 -0.00372 0.00000 -0.02589 -0.02617 1.60153 A18 1.56690 0.00203 0.00000 0.01286 0.01246 1.57936 A19 1.80322 -0.00053 0.00000 -0.02229 -0.02183 1.78139 A20 2.11691 -0.00018 0.00000 0.00113 0.00131 2.11822 A21 2.09954 -0.00174 0.00000 0.00709 0.00667 2.10621 A22 1.47857 0.00268 0.00000 0.01438 0.01377 1.49234 A23 1.79588 0.00079 0.00000 -0.00608 -0.00579 1.79009 A24 1.98531 0.00086 0.00000 -0.00163 -0.00158 1.98374 A25 1.78354 -0.00609 0.00000 -0.01649 -0.01652 1.76702 A26 2.09919 0.00225 0.00000 -0.00473 -0.00464 2.09455 A27 2.09344 0.00040 0.00000 0.01123 0.01117 2.10461 A28 1.80003 0.00214 0.00000 0.00928 0.00871 1.80874 A29 1.49725 0.00147 0.00000 -0.00004 0.00063 1.49787 A30 2.00875 -0.00157 0.00000 -0.00250 -0.00257 2.00618 D1 -0.03434 0.00008 0.00000 0.01310 0.01534 -0.01900 D2 2.78054 0.00254 0.00000 0.08374 0.08488 2.86542 D3 -2.85445 -0.00083 0.00000 -0.04869 -0.04812 -2.90256 D4 -0.03957 0.00163 0.00000 0.02195 0.02142 -0.01814 D5 1.02787 -0.00027 0.00000 0.00879 0.00905 1.03692 D6 3.00505 -0.00093 0.00000 0.00613 0.00583 3.01088 D7 -0.58062 0.00147 0.00000 0.01581 0.01553 -0.56508 D8 -1.77550 -0.00277 0.00000 -0.07076 -0.06934 -1.84485 D9 0.20168 -0.00342 0.00000 -0.07342 -0.07256 0.12911 D10 2.89920 -0.00103 0.00000 -0.06374 -0.06286 2.83634 D11 -1.01211 -0.00040 0.00000 -0.01698 -0.01680 -1.02891 D12 0.59180 0.00244 0.00000 -0.01319 -0.01347 0.57833 D13 -2.99870 -0.00011 0.00000 0.00364 0.00328 -2.99542 D14 1.80900 0.00081 0.00000 0.04062 0.04193 1.85094 D15 -2.87027 0.00365 0.00000 0.04441 0.04526 -2.82501 D16 -0.17759 0.00111 0.00000 0.06123 0.06202 -0.11557 D17 0.06536 -0.00291 0.00000 -0.04046 -0.04028 0.02508 D18 2.76494 -0.00367 0.00000 -0.03849 -0.03851 2.72643 D19 -1.77162 0.00016 0.00000 -0.01217 -0.01204 -1.78366 D20 -2.63060 0.00048 0.00000 -0.03268 -0.03262 -2.66322 D21 0.06898 -0.00028 0.00000 -0.03071 -0.03084 0.03814 D22 1.81561 0.00355 0.00000 -0.00439 -0.00438 1.81123 D23 1.81425 0.00158 0.00000 -0.01867 -0.01864 1.79561 D24 -1.76936 0.00082 0.00000 -0.01671 -0.01686 -1.78622 D25 -0.02273 0.00465 0.00000 0.00962 0.00960 -0.01313 D26 3.02092 0.00042 0.00000 0.01619 0.01612 3.03704 D27 0.91015 0.00003 0.00000 0.01261 0.01265 0.92280 D28 -1.06536 -0.00141 0.00000 0.01126 0.01141 -1.05395 D29 -1.27562 0.00251 0.00000 0.02864 0.02859 -1.24702 D30 2.89681 0.00211 0.00000 0.02507 0.02511 2.92192 D31 0.92129 0.00067 0.00000 0.02371 0.02387 0.94517 D32 0.89032 0.00201 0.00000 0.01299 0.01307 0.90339 D33 -1.22044 0.00162 0.00000 0.00942 0.00959 -1.21085 D34 3.08723 0.00017 0.00000 0.00806 0.00836 3.09559 D35 -0.87285 0.00003 0.00000 -0.00059 -0.00065 -0.87350 D36 -3.06242 -0.00072 0.00000 0.00794 0.00806 -3.05436 D37 1.21711 0.00050 0.00000 0.01027 0.01031 1.22742 D38 -3.03597 0.00111 0.00000 0.01241 0.01232 -3.02364 D39 1.05765 0.00036 0.00000 0.02094 0.02103 1.07869 D40 -0.94600 0.00158 0.00000 0.02327 0.02328 -0.92272 D41 1.23143 0.00084 0.00000 0.01801 0.01798 1.24941 D42 -0.95814 0.00009 0.00000 0.02653 0.02669 -0.93145 D43 -2.96180 0.00132 0.00000 0.02886 0.02894 -2.93286 Item Value Threshold Converged? Maximum Force 0.033729 0.000450 NO RMS Force 0.004417 0.000300 NO Maximum Displacement 0.087632 0.001800 NO RMS Displacement 0.024981 0.001200 NO Predicted change in Energy=-3.523515D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.273837 -0.015015 -0.367663 2 6 0 -0.195142 1.302349 -0.373487 3 1 0 -0.431563 -0.803474 -0.182755 4 1 0 -1.245896 1.458786 -0.209540 5 6 0 1.668491 1.969200 1.642140 6 1 0 2.327696 2.796816 1.458644 7 1 0 0.787681 2.217096 2.199060 8 6 0 2.156822 0.674079 1.649095 9 1 0 3.201427 0.483188 1.494431 10 1 0 1.629777 -0.087763 2.185992 11 6 0 0.663653 2.359039 -0.280958 12 1 0 1.645409 2.318097 -0.706039 13 1 0 0.291124 3.358492 -0.151644 14 6 0 1.622131 -0.295410 -0.289611 15 1 0 1.953591 -1.309418 -0.165475 16 1 0 2.342005 0.364425 -0.728294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398364 0.000000 3 H 1.073986 2.127619 0.000000 4 H 2.122894 1.074912 2.404511 0.000000 5 C 3.149838 2.824991 3.927874 3.490400 0.000000 6 H 3.931938 3.457579 4.823877 4.164580 1.073858 7 H 3.440119 2.901844 4.035274 3.242194 1.071185 8 C 2.843905 3.165011 3.498367 3.955854 1.384144 9 H 3.505194 3.961922 4.203221 4.861480 2.140080 10 H 2.892234 3.437103 3.220610 4.049677 2.127997 11 C 2.407407 1.364802 3.348228 2.112329 2.204536 12 H 2.727476 2.128371 3.785743 3.056890 2.374070 13 H 3.380461 2.124475 4.224359 2.444313 2.654230 14 C 1.379352 2.421229 2.118303 3.362914 2.976956 15 H 2.130242 3.388458 2.438285 4.231029 3.754743 16 H 2.133389 2.728131 3.058476 3.786788 2.940728 6 7 8 9 10 6 H 0.000000 7 H 1.804422 0.000000 8 C 2.138103 2.134926 0.000000 9 H 2.473371 3.054359 1.073108 0.000000 10 H 3.055638 2.453909 1.070718 1.809510 0.000000 11 C 2.446815 2.487171 2.965426 3.620928 3.606394 12 H 2.319599 3.030759 2.917361 3.260391 3.761948 13 H 2.656339 2.659918 3.732234 4.409853 4.374152 14 C 3.621613 3.633520 2.232573 2.506630 2.484308 15 H 4.431578 4.403030 2.695965 2.743323 2.669587 16 H 3.270998 3.797066 2.404611 2.386046 3.033942 11 12 13 14 15 11 C 0.000000 12 H 1.070615 0.000000 13 H 1.074433 1.795513 0.000000 14 C 2.822207 2.646578 3.891223 0.000000 15 H 3.890354 3.680496 4.955136 1.074006 0.000000 16 H 2.644893 2.074265 3.674653 1.070534 1.808143 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 1.304622 -0.683276 -0.299226 2 6 0 1.290924 0.714966 -0.286744 3 1 0 1.814954 -1.178117 -1.104298 4 1 0 1.809394 1.226238 -1.077457 5 6 0 -1.533368 0.681632 -0.233511 6 1 0 -2.024522 1.229244 0.548831 7 1 0 -1.431851 1.217521 -1.155441 8 6 0 -1.538326 -0.702493 -0.228015 9 1 0 -2.051232 -1.243977 0.543530 10 1 0 -1.404855 -1.236223 -1.146577 11 6 0 0.415361 1.406511 0.499283 12 1 0 0.102976 1.028864 1.451131 13 1 0 0.318556 2.472452 0.405453 14 6 0 0.449096 -1.415494 0.497355 15 1 0 0.391686 -2.482104 0.385388 16 1 0 0.145033 -1.044972 1.454591 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4303300 3.6012734 2.3459102 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 227.1090282023 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= 5.84D-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\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\DA_TS_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999030 -0.000648 -0.001740 0.043996 Ang= -5.05 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724170. 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) = -231.602669287 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0020 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 0.011324789 -0.000407642 0.001737907 2 6 -0.001166022 -0.006042026 0.002514448 3 1 -0.000088268 -0.000651045 -0.001778975 4 1 0.000417152 0.001306580 -0.000765813 5 6 0.004859866 -0.007360388 0.000744111 6 1 0.001748065 -0.001205300 0.001225288 7 1 -0.000490365 -0.001473795 -0.000713959 8 6 -0.006540202 0.008622902 0.000193113 9 1 0.000059195 0.000960215 -0.001697891 10 1 0.000583721 0.000497544 0.001230403 11 6 0.002320682 0.005898657 -0.001286834 12 1 -0.000370247 -0.001441682 -0.000750898 13 1 -0.001746005 -0.000522004 0.000073424 14 6 -0.011139387 0.002085750 -0.001358268 15 1 -0.000006094 0.000091792 0.000707130 16 1 0.000233121 -0.000359558 -0.000073186 ------------------------------------------------------------------- Cartesian Forces: Max 0.011324789 RMS 0.003448929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011002749 RMS 0.001800030 Search for a saddle point. Step number 17 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06036 0.00092 0.00305 0.01067 0.02002 Eigenvalues --- 0.02064 0.02382 0.03140 0.03600 0.03971 Eigenvalues --- 0.04362 0.04553 0.05306 0.05714 0.05888 Eigenvalues --- 0.06376 0.06838 0.07187 0.07435 0.08040 Eigenvalues --- 0.08863 0.09603 0.10763 0.13698 0.17676 Eigenvalues --- 0.19330 0.24039 0.26479 0.28453 0.28606 Eigenvalues --- 0.29392 0.29816 0.30014 0.32003 0.35043 Eigenvalues --- 0.40052 0.40281 0.40798 0.41040 0.42755 Eigenvalues --- 0.73321 2.04985 Eigenvectors required to have negative eigenvalues: R9 R12 D7 D12 R3 1 0.62213 0.53275 0.22484 -0.21045 -0.17184 D18 D2 D10 D20 D3 1 0.14046 0.13197 0.12286 -0.10306 -0.10052 RFO step: Lambda0=7.521410381D-05 Lambda=-3.84644912D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.989 Iteration 1 RMS(Cart)= 0.06304319 RMS(Int)= 0.01882631 Iteration 2 RMS(Cart)= 0.01450452 RMS(Int)= 0.00313689 Iteration 3 RMS(Cart)= 0.00044751 RMS(Int)= 0.00309649 Iteration 4 RMS(Cart)= 0.00000144 RMS(Int)= 0.00309649 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00309649 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64253 -0.00135 0.00000 -0.03128 -0.03035 2.61217 R2 2.02954 0.00023 0.00000 0.00979 0.00979 2.03933 R3 2.60660 -0.01100 0.00000 -0.08475 -0.08462 2.52197 R4 2.03129 -0.00033 0.00000 -0.00701 -0.00701 2.02428 R5 2.57910 0.00245 0.00000 0.08501 0.08599 2.66509 R6 2.02930 -0.00007 0.00000 -0.00285 -0.00285 2.02644 R7 2.02425 -0.00031 0.00000 -0.00142 -0.00142 2.02283 R8 2.61565 -0.01079 0.00000 -0.00571 -0.00664 2.60902 R9 4.16597 0.00131 0.00000 0.06611 0.06428 4.23025 R10 2.02788 0.00013 0.00000 0.00333 0.00333 2.03121 R11 2.02336 -0.00002 0.00000 0.00056 0.00056 2.02393 R12 4.21895 0.00012 0.00000 -0.17125 -0.17005 4.04890 R13 2.02317 0.00001 0.00000 0.00028 0.00028 2.02345 R14 2.03038 0.00013 0.00000 -0.00176 -0.00176 2.02862 R15 2.02958 -0.00001 0.00000 0.00373 0.00373 2.03331 R16 2.02302 -0.00003 0.00000 0.00071 0.00071 2.02372 A1 2.06242 -0.00003 0.00000 0.08026 0.07086 2.13328 A2 2.11714 0.00056 0.00000 0.01948 0.01763 2.13477 A3 2.07492 -0.00045 0.00000 -0.05038 -0.06037 2.01455 A4 2.05365 0.00153 0.00000 0.02984 0.01643 2.07008 A5 2.11540 -0.00048 0.00000 -0.01054 -0.01476 2.10064 A6 2.08528 -0.00091 0.00000 0.04061 0.02714 2.11241 A7 1.99902 0.00100 0.00000 0.02574 0.02444 2.02345 A8 2.10065 -0.00041 0.00000 -0.00431 -0.00476 2.09589 A9 1.56525 0.00070 0.00000 0.06027 0.06120 1.62646 A10 2.09905 -0.00084 0.00000 -0.03560 -0.03451 2.06454 A11 1.60862 0.00066 0.00000 0.01814 0.01781 1.62643 A12 1.90779 -0.00052 0.00000 -0.03579 -0.03798 1.86981 A13 2.10500 -0.00118 0.00000 -0.02197 -0.02268 2.08232 A14 2.08819 0.00039 0.00000 0.01703 0.01605 2.10424 A15 1.89385 0.00168 0.00000 0.04259 0.04338 1.93722 A16 2.00961 0.00055 0.00000 -0.01880 -0.01894 1.99067 A17 1.60153 -0.00046 0.00000 -0.01056 -0.01051 1.59103 A18 1.57936 -0.00063 0.00000 0.02039 0.01893 1.59830 A19 1.78139 -0.00164 0.00000 -0.03176 -0.02840 1.75299 A20 2.11822 -0.00125 0.00000 -0.04351 -0.04245 2.07577 A21 2.10621 0.00013 0.00000 -0.01609 -0.01764 2.08858 A22 1.49234 0.00091 0.00000 0.01985 0.01652 1.50886 A23 1.79009 0.00120 0.00000 0.04521 0.04504 1.83513 A24 1.98374 0.00098 0.00000 0.04819 0.04741 2.03115 A25 1.76702 0.00021 0.00000 0.04574 0.04664 1.81366 A26 2.09455 -0.00046 0.00000 -0.02649 -0.02759 2.06696 A27 2.10461 0.00064 0.00000 0.02907 0.02969 2.13430 A28 1.80874 0.00002 0.00000 0.00856 0.00713 1.81587 A29 1.49787 -0.00047 0.00000 -0.02320 -0.02266 1.47521 A30 2.00618 -0.00005 0.00000 -0.01521 -0.01522 1.99096 D1 -0.01900 0.00028 0.00000 0.03529 0.04249 0.02349 D2 2.86542 0.00075 0.00000 0.30331 0.30988 -3.10788 D3 -2.90256 -0.00002 0.00000 -0.17511 -0.17683 -3.07939 D4 -0.01814 0.00045 0.00000 0.09291 0.09056 0.07242 D5 1.03692 -0.00050 0.00000 -0.04771 -0.04831 0.98861 D6 3.01088 -0.00054 0.00000 -0.01671 -0.01983 2.99105 D7 -0.56508 -0.00021 0.00000 -0.05394 -0.05735 -0.62244 D8 -1.84485 -0.00087 0.00000 -0.27846 -0.27188 -2.11673 D9 0.12911 -0.00091 0.00000 -0.24746 -0.24340 -0.11429 D10 2.83634 -0.00058 0.00000 -0.28469 -0.28093 2.55541 D11 -1.02891 -0.00011 0.00000 -0.02299 -0.02176 -1.05068 D12 0.57833 -0.00033 0.00000 -0.02916 -0.02827 0.55005 D13 -2.99542 -0.00048 0.00000 -0.04889 -0.04927 -3.04468 D14 1.85094 0.00072 0.00000 0.24806 0.25045 2.10139 D15 -2.82501 0.00050 0.00000 0.24189 0.24394 -2.58107 D16 -0.11557 0.00035 0.00000 0.22216 0.22295 0.10738 D17 0.02508 -0.00089 0.00000 -0.02948 -0.02924 -0.00416 D18 2.72643 -0.00138 0.00000 -0.09556 -0.09554 2.63089 D19 -1.78366 -0.00090 0.00000 -0.03483 -0.03395 -1.81761 D20 -2.66322 -0.00051 0.00000 -0.00005 0.00000 -2.66322 D21 0.03814 -0.00100 0.00000 -0.06614 -0.06630 -0.02816 D22 1.81123 -0.00052 0.00000 -0.00541 -0.00471 1.80653 D23 1.79561 -0.00056 0.00000 0.02006 0.01944 1.81505 D24 -1.78622 -0.00105 0.00000 -0.04602 -0.04686 -1.83308 D25 -0.01313 -0.00057 0.00000 0.01471 0.01473 0.00161 D26 3.03704 -0.00125 0.00000 -0.02293 -0.02252 3.01452 D27 0.92280 -0.00010 0.00000 0.01876 0.01862 0.94142 D28 -1.05395 -0.00130 0.00000 -0.03522 -0.03588 -1.08983 D29 -1.24702 -0.00021 0.00000 0.00539 0.00678 -1.24025 D30 2.92192 0.00094 0.00000 0.04708 0.04792 2.96984 D31 0.94517 -0.00026 0.00000 -0.00690 -0.00658 0.93859 D32 0.90339 -0.00098 0.00000 -0.03536 -0.03315 0.87024 D33 -1.21085 0.00017 0.00000 0.00633 0.00799 -1.20286 D34 3.09559 -0.00103 0.00000 -0.04765 -0.04651 3.04908 D35 -0.87350 -0.00110 0.00000 -0.01260 -0.01402 -0.88752 D36 -3.05436 -0.00069 0.00000 -0.00665 -0.00745 -3.06181 D37 1.22742 -0.00053 0.00000 0.01416 0.01336 1.24078 D38 -3.02364 -0.00006 0.00000 0.00478 0.00415 -3.01950 D39 1.07869 0.00035 0.00000 0.01073 0.01072 1.08940 D40 -0.92272 0.00051 0.00000 0.03154 0.03153 -0.89119 D41 1.24941 -0.00057 0.00000 0.02307 0.02274 1.27215 D42 -0.93145 -0.00016 0.00000 0.02902 0.02931 -0.90214 D43 -2.93286 0.00000 0.00000 0.04983 0.05013 -2.88273 Item Value Threshold Converged? Maximum Force 0.011003 0.000450 NO RMS Force 0.001800 0.000300 NO Maximum Displacement 0.365794 0.001800 NO RMS Displacement 0.072991 0.001200 NO Predicted change in Energy=-2.938572D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.273813 -0.006206 -0.318275 2 6 0 -0.226912 1.282143 -0.304436 3 1 0 -0.367410 -0.872271 -0.376325 4 1 0 -1.288876 1.419985 -0.331097 5 6 0 1.723066 1.990713 1.655059 6 1 0 2.421993 2.788806 1.498600 7 1 0 0.866645 2.228613 2.251526 8 6 0 2.151312 0.678672 1.618991 9 1 0 3.188239 0.468680 1.429183 10 1 0 1.652006 -0.073238 2.195534 11 6 0 0.648958 2.386918 -0.268588 12 1 0 1.605644 2.305109 -0.742496 13 1 0 0.249824 3.378362 -0.167908 14 6 0 1.579069 -0.265408 -0.217287 15 1 0 1.890136 -1.287932 -0.093133 16 1 0 2.323537 0.367541 -0.655452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382302 0.000000 3 H 1.079169 2.160187 0.000000 4 H 2.115699 1.071204 2.470948 0.000000 5 C 3.159441 2.853788 4.085743 3.652716 0.000000 6 H 3.965830 3.540857 4.969870 4.357982 1.072348 7 H 3.456840 2.936769 4.247820 3.459781 1.070433 8 C 2.783354 3.117643 3.568007 4.023342 1.380633 9 H 3.431181 3.915406 4.207214 4.903888 2.124697 10 H 2.867602 3.408407 3.366149 4.154800 2.134726 11 C 2.422859 1.410305 3.415688 2.166579 2.238549 12 H 2.701096 2.143972 3.758028 3.054658 2.420930 13 H 3.387991 2.154078 4.300267 2.495890 2.723824 14 C 1.334570 2.379932 2.045081 3.328455 2.935387 15 H 2.075093 3.336439 2.312896 4.182769 3.719355 16 H 2.110627 2.732123 2.975944 3.776555 2.886817 6 7 8 9 10 6 H 0.000000 7 H 1.816541 0.000000 8 C 2.130828 2.110163 0.000000 9 H 2.444368 3.027112 1.074868 0.000000 10 H 3.044649 2.432785 1.071016 1.800272 0.000000 11 C 2.535374 2.534447 2.956032 3.606939 3.623585 12 H 2.433701 3.084824 2.918848 3.254730 3.780305 13 H 2.800562 2.748827 3.754595 4.432970 4.411973 14 C 3.603195 3.580884 2.142584 2.416439 2.421560 15 H 4.408659 4.348683 2.620517 2.662367 2.601958 16 H 3.242246 3.746551 2.302076 2.259124 2.961986 11 12 13 14 15 11 C 0.000000 12 H 1.070762 0.000000 13 H 1.073501 1.822161 0.000000 14 C 2.811151 2.623759 3.878967 0.000000 15 H 3.882760 3.662315 4.946767 1.075979 0.000000 16 H 2.651747 2.068119 3.688228 1.070909 1.801286 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 1.288863 -0.687551 -0.270858 2 6 0 1.287218 0.693622 -0.326692 3 1 0 1.969320 -1.286390 -0.856499 4 1 0 1.971938 1.180897 -0.990920 5 6 0 -1.565037 0.667501 -0.236887 6 1 0 -2.114465 1.187085 0.523437 7 1 0 -1.482671 1.167862 -1.179586 8 6 0 -1.493916 -0.711188 -0.219466 9 1 0 -1.990614 -1.253802 0.564245 10 1 0 -1.385511 -1.262502 -1.131265 11 6 0 0.408110 1.438790 0.486238 12 1 0 0.133717 1.049336 1.445177 13 1 0 0.352112 2.504566 0.370524 14 6 0 0.421347 -1.372316 0.477201 15 1 0 0.383773 -2.442099 0.368191 16 1 0 0.082900 -1.018099 1.429477 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5024850 3.6284903 2.3535668 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 227.9439728130 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= 5.34D-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\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\DA_TS_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 0.008341 0.004915 -0.001257 Ang= 1.12 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724169. 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) = -231.594528282 A.U. after 13 cycles NFock= 13 Conv=0.36D-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 -0.041988536 0.000963864 -0.014014508 2 6 0.015418132 0.019729990 -0.019687187 3 1 -0.007680168 0.008246634 0.010333083 4 1 -0.001276443 0.004056007 0.008756168 5 6 -0.010365871 0.000363793 -0.007463659 6 1 0.000072803 0.000507469 -0.000923423 7 1 -0.000192633 0.003095698 -0.000488277 8 6 0.005689942 -0.009898496 -0.002691675 9 1 0.000241487 0.000927505 0.001804509 10 1 -0.000865652 0.002159287 0.002093226 11 6 -0.016526776 -0.027015591 0.015376521 12 1 0.000832591 0.002189182 0.001479218 13 1 0.000676197 0.000239635 -0.001197001 14 6 0.053752106 -0.006577548 0.010271704 15 1 0.002608614 0.000532707 -0.002209823 16 1 -0.000395792 0.000479865 -0.001438876 ------------------------------------------------------------------- Cartesian Forces: Max 0.053752106 RMS 0.012854007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052054924 RMS 0.007127787 Search for a saddle point. Step number 18 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 13 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07878 -0.00253 0.00380 0.01642 0.02018 Eigenvalues --- 0.02138 0.02380 0.03377 0.03571 0.04063 Eigenvalues --- 0.04228 0.04543 0.05373 0.05674 0.05909 Eigenvalues --- 0.06441 0.06862 0.07585 0.07673 0.09058 Eigenvalues --- 0.10429 0.10698 0.12112 0.13726 0.18175 Eigenvalues --- 0.19291 0.23994 0.26618 0.28455 0.28607 Eigenvalues --- 0.29397 0.29816 0.30007 0.32108 0.39492 Eigenvalues --- 0.40094 0.40315 0.40962 0.41307 0.47375 Eigenvalues --- 0.73707 2.05532 Eigenvectors required to have negative eigenvalues: R12 R9 D7 R3 D10 1 0.59221 0.47963 0.27646 -0.18763 0.18367 D18 D12 D3 D5 D20 1 0.17471 -0.15970 -0.12660 0.11903 -0.11323 RFO step: Lambda0=2.141764183D-03 Lambda=-1.52496160D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.660 Iteration 1 RMS(Cart)= 0.05389754 RMS(Int)= 0.00407586 Iteration 2 RMS(Cart)= 0.00337027 RMS(Int)= 0.00129965 Iteration 3 RMS(Cart)= 0.00001967 RMS(Int)= 0.00129947 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00129947 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61217 0.00127 0.00000 0.01921 0.01965 2.63182 R2 2.03933 -0.00261 0.00000 -0.00333 -0.00333 2.03601 R3 2.52197 0.05205 0.00000 0.05378 0.05394 2.57591 R4 2.02428 0.00157 0.00000 0.00883 0.00883 2.03311 R5 2.66509 -0.02699 0.00000 -0.08897 -0.08848 2.57661 R6 2.02644 0.00056 0.00000 0.00220 0.00220 2.02865 R7 2.02283 0.00057 0.00000 -0.00002 -0.00002 2.02281 R8 2.60902 0.00525 0.00000 0.00422 0.00383 2.61285 R9 4.23025 -0.00787 0.00000 0.21086 0.20919 4.43943 R10 2.03121 -0.00027 0.00000 -0.00005 -0.00005 2.03115 R11 2.02393 0.00001 0.00000 0.00241 0.00241 2.02633 R12 4.04890 -0.00257 0.00000 0.05880 0.06017 4.10907 R13 2.02345 -0.00008 0.00000 -0.00158 -0.00158 2.02186 R14 2.02862 -0.00014 0.00000 -0.00084 -0.00084 2.02778 R15 2.03331 -0.00001 0.00000 0.00073 0.00073 2.03404 R16 2.02372 0.00060 0.00000 0.00083 0.00083 2.02455 A1 2.13328 -0.00841 0.00000 -0.07237 -0.07316 2.06011 A2 2.13477 -0.00494 0.00000 0.00148 0.00144 2.13621 A3 2.01455 0.01322 0.00000 0.06836 0.06657 2.08113 A4 2.07008 0.00200 0.00000 0.03230 0.02861 2.09870 A5 2.10064 0.00417 0.00000 0.02970 0.02816 2.12880 A6 2.11241 -0.00612 0.00000 -0.06078 -0.06339 2.04902 A7 2.02345 -0.00051 0.00000 0.01028 0.00988 2.03334 A8 2.09589 -0.00313 0.00000 -0.00781 -0.00913 2.08676 A9 1.62646 -0.00044 0.00000 -0.04709 -0.04703 1.57942 A10 2.06454 0.00332 0.00000 0.02368 0.02375 2.08829 A11 1.62643 -0.00619 0.00000 0.00910 0.00992 1.63635 A12 1.86981 0.00683 0.00000 -0.01666 -0.01830 1.85151 A13 2.08232 0.00200 0.00000 -0.02364 -0.02341 2.05891 A14 2.10424 -0.00315 0.00000 0.01805 0.01723 2.12148 A15 1.93722 -0.00444 0.00000 0.01143 0.01264 1.94987 A16 1.99067 0.00066 0.00000 -0.00358 -0.00339 1.98728 A17 1.59103 0.00000 0.00000 -0.01556 -0.01611 1.57492 A18 1.59830 0.00600 0.00000 0.02171 0.02061 1.61891 A19 1.75299 0.00516 0.00000 -0.04552 -0.04394 1.70905 A20 2.07577 0.00339 0.00000 0.01847 0.01726 2.09303 A21 2.08858 -0.00306 0.00000 -0.01504 -0.01562 2.07296 A22 1.50886 -0.00225 0.00000 -0.02835 -0.02945 1.47940 A23 1.83513 -0.00174 0.00000 0.02422 0.02418 1.85931 A24 2.03115 -0.00070 0.00000 0.02055 0.02060 2.05175 A25 1.81366 -0.00620 0.00000 -0.01829 -0.01842 1.79525 A26 2.06696 0.00483 0.00000 -0.02234 -0.02251 2.04445 A27 2.13430 -0.00340 0.00000 0.02515 0.02511 2.15941 A28 1.81587 0.00049 0.00000 -0.01435 -0.01661 1.79926 A29 1.47521 0.00514 0.00000 0.04033 0.04173 1.51694 A30 1.99096 -0.00135 0.00000 -0.00289 -0.00281 1.98815 D1 0.02349 -0.00018 0.00000 0.09819 0.10380 0.12729 D2 -3.10788 -0.00633 0.00000 -0.03577 -0.03350 -3.14138 D3 -3.07939 0.00393 0.00000 0.17906 0.18098 -2.89841 D4 0.07242 -0.00222 0.00000 0.04509 0.04369 0.11611 D5 0.98861 0.00084 0.00000 0.00296 0.00413 0.99274 D6 2.99105 -0.00042 0.00000 -0.03965 -0.03980 2.95125 D7 -0.62244 -0.00049 0.00000 -0.04113 -0.04174 -0.66418 D8 -2.11673 0.00511 0.00000 0.08153 0.08512 -2.03161 D9 -0.11429 0.00385 0.00000 0.03892 0.04118 -0.07311 D10 2.55541 0.00378 0.00000 0.03744 0.03924 2.59466 D11 -1.05068 0.00224 0.00000 -0.03744 -0.03731 -1.08799 D12 0.55005 0.00320 0.00000 -0.09205 -0.09348 0.45657 D13 -3.04468 0.00214 0.00000 -0.02834 -0.03014 -3.07482 D14 2.10139 -0.00411 0.00000 -0.17527 -0.17141 1.92998 D15 -2.58107 -0.00316 0.00000 -0.22987 -0.22758 -2.80865 D16 0.10738 -0.00421 0.00000 -0.16616 -0.16423 -0.05685 D17 -0.00416 0.00045 0.00000 0.03907 0.03945 0.03529 D18 2.63089 -0.00043 0.00000 0.01749 0.01743 2.64832 D19 -1.81761 0.00237 0.00000 0.06369 0.06384 -1.75376 D20 -2.66322 0.00128 0.00000 -0.02328 -0.02331 -2.68653 D21 -0.02816 0.00040 0.00000 -0.04486 -0.04533 -0.07349 D22 1.80653 0.00319 0.00000 0.00134 0.00108 1.80760 D23 1.81505 0.00306 0.00000 -0.03448 -0.03421 1.78084 D24 -1.83308 0.00218 0.00000 -0.05606 -0.05623 -1.88931 D25 0.00161 0.00498 0.00000 -0.00986 -0.00982 -0.00821 D26 3.01452 0.00269 0.00000 -0.00526 -0.00459 3.00993 D27 0.94142 -0.00052 0.00000 -0.01767 -0.01779 0.92362 D28 -1.08983 0.00093 0.00000 -0.03288 -0.03241 -1.12224 D29 -1.24025 0.00159 0.00000 0.00168 0.00206 -1.23819 D30 2.96984 -0.00163 0.00000 -0.01074 -0.01115 2.95869 D31 0.93859 -0.00018 0.00000 -0.02594 -0.02577 0.91283 D32 0.87024 0.00444 0.00000 0.02657 0.02674 0.89698 D33 -1.20286 0.00122 0.00000 0.01416 0.01354 -1.18932 D34 3.04908 0.00267 0.00000 -0.00105 -0.00108 3.04800 D35 -0.88752 0.00395 0.00000 0.02302 0.02332 -0.86420 D36 -3.06181 0.00118 0.00000 0.06384 0.06415 -2.99766 D37 1.24078 0.00138 0.00000 0.05756 0.05781 1.29859 D38 -3.01950 0.00292 0.00000 0.05333 0.05345 -2.96605 D39 1.08940 0.00015 0.00000 0.09414 0.09427 1.18367 D40 -0.89119 0.00035 0.00000 0.08786 0.08793 -0.80326 D41 1.27215 0.00205 0.00000 0.05678 0.05697 1.32912 D42 -0.90214 -0.00072 0.00000 0.09759 0.09779 -0.80435 D43 -2.88273 -0.00052 0.00000 0.09131 0.09145 -2.79128 Item Value Threshold Converged? Maximum Force 0.052055 0.000450 NO RMS Force 0.007128 0.000300 NO Maximum Displacement 0.234301 0.001800 NO RMS Displacement 0.054882 0.001200 NO Predicted change in Energy=-7.284290D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.289603 0.001446 -0.357334 2 6 0 -0.203693 1.303729 -0.339246 3 1 0 -0.420284 -0.809030 -0.356560 4 1 0 -1.256312 1.482735 -0.207110 5 6 0 1.702542 1.972787 1.705156 6 1 0 2.388014 2.777293 1.517190 7 1 0 0.838058 2.208789 2.290629 8 6 0 2.150567 0.666211 1.642793 9 1 0 3.192400 0.499850 1.437393 10 1 0 1.692741 -0.112146 2.221034 11 6 0 0.622174 2.388641 -0.339061 12 1 0 1.602715 2.313028 -0.760442 13 1 0 0.189110 3.367395 -0.261950 14 6 0 1.618897 -0.277632 -0.242575 15 1 0 1.892784 -1.306697 -0.085798 16 1 0 2.391726 0.314087 -0.690224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392699 0.000000 3 H 1.077409 2.123903 0.000000 4 H 2.146308 1.075877 2.444068 0.000000 5 C 3.183779 2.874187 4.061474 3.556927 0.000000 6 H 3.952530 3.512078 4.925362 4.234407 1.073515 7 H 3.490684 2.969953 4.206931 3.339497 1.070424 8 C 2.811692 3.142841 3.575336 3.961777 1.382662 9 H 3.449012 3.916135 4.240627 4.843707 2.112088 10 H 2.937632 3.486574 3.405072 4.139619 2.147829 11 C 2.410319 1.363485 3.363351 2.089686 2.349246 12 H 2.688898 2.111681 3.742044 3.028135 2.490964 13 H 3.368799 2.102138 4.221710 2.375751 2.846914 14 C 1.363113 2.414929 2.110364 3.371495 2.977421 15 H 2.086901 3.357644 2.381442 4.208617 3.741486 16 H 2.151158 2.799781 3.046330 3.861000 2.994011 6 7 8 9 10 6 H 0.000000 7 H 1.823120 0.000000 8 C 2.128104 2.126480 0.000000 9 H 2.416641 3.031734 1.074840 0.000000 10 H 3.054122 2.474281 1.072290 1.799336 0.000000 11 C 2.591314 2.644660 3.038173 3.650943 3.735524 12 H 2.453537 3.147157 2.964403 3.262696 3.844316 13 H 2.889418 2.877354 3.843404 4.486684 4.531371 14 C 3.608446 3.634435 2.174425 2.429543 2.470264 15 H 4.415178 4.372469 2.635687 2.696799 2.605464 16 H 3.307578 3.858661 2.371733 2.280864 3.024182 11 12 13 14 15 11 C 0.000000 12 H 1.069925 0.000000 13 H 1.073056 1.832611 0.000000 14 C 2.848118 2.641962 3.915467 0.000000 15 H 3.915880 3.693466 4.978018 1.076368 0.000000 16 H 2.749255 2.150170 3.789145 1.071348 1.800338 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 1.208818 -0.815038 -0.291775 2 6 0 1.344449 0.570583 -0.327378 3 1 0 1.796285 -1.399233 -0.980550 4 1 0 1.927662 1.038324 -1.101065 5 6 0 -1.516624 0.829802 -0.237850 6 1 0 -1.950308 1.402384 0.559962 7 1 0 -1.398112 1.331310 -1.176067 8 6 0 -1.589044 -0.550558 -0.204454 9 1 0 -2.113332 -1.008130 0.614711 10 1 0 -1.596190 -1.133979 -1.104107 11 6 0 0.640433 1.386601 0.507827 12 1 0 0.302151 1.018369 1.453718 13 1 0 0.737729 2.449241 0.394785 14 6 0 0.274170 -1.437739 0.480724 15 1 0 0.119740 -2.489581 0.312356 16 1 0 0.001157 -1.110606 1.463696 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4047218 3.5380231 2.3092918 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 226.2822693433 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= 5.69D-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\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\DA_TS_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998429 -0.004944 -0.010381 0.054833 Ang= -6.42 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724094. 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) = -231.598914742 A.U. after 14 cycles NFock= 14 Conv=0.43D-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 -0.008553233 -0.003004902 -0.006908253 2 6 0.000373808 0.012284723 -0.009794235 3 1 0.002120461 0.000926160 0.009918531 4 1 0.000252283 -0.004890244 0.000497974 5 6 0.005029578 -0.017290250 0.000273404 6 1 -0.001968436 0.000444653 -0.001604242 7 1 -0.001908114 0.002046401 -0.003380745 8 6 0.006251305 0.014845272 0.008560993 9 1 -0.000107741 -0.000889349 -0.000608425 10 1 -0.003690968 0.002316355 -0.001837491 11 6 -0.005310738 -0.006496875 0.003913387 12 1 0.001401046 0.003838547 0.002673808 13 1 0.004493093 0.002134135 0.001500564 14 6 0.001264622 -0.011018021 -0.004050883 15 1 0.002936208 0.000379048 -0.002428305 16 1 -0.002583175 0.004374348 0.003273918 ------------------------------------------------------------------- Cartesian Forces: Max 0.017290250 RMS 0.005661511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012962688 RMS 0.002580194 Search for a saddle point. Step number 19 out of a maximum of 99 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 --- -0.08655 0.00247 0.01110 0.01548 0.01967 Eigenvalues --- 0.02112 0.02361 0.03384 0.03597 0.03949 Eigenvalues --- 0.04298 0.04544 0.05384 0.05707 0.05966 Eigenvalues --- 0.06438 0.06864 0.07510 0.07699 0.09063 Eigenvalues --- 0.09806 0.10659 0.12279 0.13669 0.18071 Eigenvalues --- 0.19230 0.23986 0.26634 0.28456 0.28607 Eigenvalues --- 0.29357 0.29810 0.30026 0.31971 0.39717 Eigenvalues --- 0.40116 0.40314 0.40963 0.41367 0.48340 Eigenvalues --- 0.73618 2.06010 Eigenvectors required to have negative eigenvalues: R12 R9 D7 D10 R3 1 0.58257 0.51728 0.24878 0.18648 -0.18514 D12 D18 D15 D20 D5 1 -0.18277 0.17240 -0.16476 -0.11952 0.11011 RFO step: Lambda0=3.049757789D-04 Lambda=-8.11315804D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.964 Iteration 1 RMS(Cart)= 0.05034156 RMS(Int)= 0.00421011 Iteration 2 RMS(Cart)= 0.00569083 RMS(Int)= 0.00116287 Iteration 3 RMS(Cart)= 0.00000610 RMS(Int)= 0.00116286 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00116286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63182 0.00448 0.00000 0.00172 0.00152 2.63334 R2 2.03601 -0.00209 0.00000 -0.00877 -0.00877 2.02724 R3 2.57591 0.00548 0.00000 0.01955 0.01975 2.59566 R4 2.03311 -0.00100 0.00000 -0.00465 -0.00465 2.02847 R5 2.57661 -0.00089 0.00000 0.01863 0.01819 2.59480 R6 2.02865 -0.00064 0.00000 -0.00004 -0.00004 2.02861 R7 2.02281 0.00014 0.00000 -0.00048 -0.00048 2.02233 R8 2.61285 -0.01296 0.00000 -0.01379 -0.01362 2.59923 R9 4.43943 -0.00254 0.00000 -0.23353 -0.23250 4.20693 R10 2.03115 0.00015 0.00000 -0.00150 -0.00150 2.02965 R11 2.02633 -0.00110 0.00000 -0.00313 -0.00313 2.02320 R12 4.10907 0.00621 0.00000 0.03849 0.03762 4.14669 R13 2.02186 -0.00004 0.00000 0.00165 0.00165 2.02351 R14 2.02778 0.00024 0.00000 0.00178 0.00178 2.02957 R15 2.03404 0.00003 0.00000 -0.00280 -0.00280 2.03124 R16 2.02455 -0.00082 0.00000 -0.00125 -0.00125 2.02330 A1 2.06011 0.00212 0.00000 0.03099 0.02742 2.08753 A2 2.13621 -0.00159 0.00000 -0.00829 -0.00903 2.12718 A3 2.08113 -0.00083 0.00000 -0.03474 -0.03686 2.04426 A4 2.09870 -0.00503 0.00000 -0.06682 -0.06823 2.03046 A5 2.12880 0.00027 0.00000 -0.00299 -0.00410 2.12470 A6 2.04902 0.00438 0.00000 0.05732 0.05406 2.10308 A7 2.03334 -0.00072 0.00000 -0.01813 -0.01873 2.01461 A8 2.08676 -0.00016 0.00000 -0.00310 -0.00297 2.08379 A9 1.57942 -0.00315 0.00000 -0.02553 -0.02610 1.55332 A10 2.08829 0.00161 0.00000 0.01804 0.01837 2.10666 A11 1.63635 -0.00401 0.00000 -0.03216 -0.03312 1.60323 A12 1.85151 0.00495 0.00000 0.05968 0.06037 1.91188 A13 2.05891 0.00078 0.00000 0.01931 0.01900 2.07791 A14 2.12148 -0.00110 0.00000 -0.02026 -0.02046 2.10102 A15 1.94987 -0.00120 0.00000 -0.04427 -0.04535 1.90452 A16 1.98728 0.00097 0.00000 0.01939 0.01928 2.00656 A17 1.57492 0.00066 0.00000 0.01909 0.01998 1.59490 A18 1.61891 -0.00040 0.00000 -0.00337 -0.00441 1.61450 A19 1.70905 0.00082 0.00000 0.04411 0.04329 1.75235 A20 2.09303 0.00215 0.00000 0.02541 0.02499 2.11802 A21 2.07296 0.00155 0.00000 0.01857 0.01930 2.09226 A22 1.47940 -0.00287 0.00000 0.00938 0.00923 1.48864 A23 1.85931 -0.00140 0.00000 -0.05530 -0.05598 1.80333 A24 2.05175 -0.00242 0.00000 -0.04373 -0.04417 2.00759 A25 1.79525 -0.00023 0.00000 0.00373 0.00419 1.79944 A26 2.04445 0.00199 0.00000 0.04028 0.03954 2.08400 A27 2.15941 -0.00183 0.00000 -0.04573 -0.04507 2.11434 A28 1.79926 0.00014 0.00000 -0.00653 -0.00595 1.79331 A29 1.51694 -0.00149 0.00000 -0.00874 -0.01031 1.50663 A30 1.98815 0.00042 0.00000 0.00747 0.00762 1.99578 D1 0.12729 -0.00241 0.00000 -0.09216 -0.09696 0.03033 D2 -3.14138 -0.00564 0.00000 -0.20667 -0.20704 2.93477 D3 -2.89841 0.00073 0.00000 0.03108 0.02859 -2.86982 D4 0.11611 -0.00251 0.00000 -0.08344 -0.08149 0.03462 D5 0.99274 -0.00091 0.00000 0.00159 0.00074 0.99348 D6 2.95125 0.00003 0.00000 0.01444 0.01500 2.96624 D7 -0.66418 0.00161 0.00000 0.02293 0.02313 -0.64105 D8 -2.03161 0.00207 0.00000 0.12203 0.11926 -1.91235 D9 -0.07311 0.00301 0.00000 0.13489 0.13351 0.06041 D10 2.59466 0.00459 0.00000 0.14337 0.14164 2.73630 D11 -1.08799 0.00353 0.00000 0.05207 0.05262 -1.03537 D12 0.45657 0.00093 0.00000 0.09134 0.09300 0.54957 D13 -3.07482 0.00407 0.00000 0.08230 0.08353 -2.99129 D14 1.92998 -0.00026 0.00000 -0.06784 -0.07061 1.85936 D15 -2.80865 -0.00286 0.00000 -0.02856 -0.03023 -2.83888 D16 -0.05685 0.00028 0.00000 -0.03761 -0.03970 -0.09655 D17 0.03529 0.00014 0.00000 -0.04725 -0.04764 -0.01235 D18 2.64832 0.00181 0.00000 -0.00211 -0.00249 2.64584 D19 -1.75376 -0.00032 0.00000 -0.05324 -0.05304 -1.80681 D20 -2.68653 -0.00162 0.00000 -0.03443 -0.03429 -2.72082 D21 -0.07349 0.00005 0.00000 0.01071 0.01087 -0.06263 D22 1.80760 -0.00209 0.00000 -0.04042 -0.03969 1.76792 D23 1.78084 -0.00065 0.00000 -0.04207 -0.04277 1.73807 D24 -1.88931 0.00103 0.00000 0.00307 0.00238 -1.88693 D25 -0.00821 -0.00111 0.00000 -0.04806 -0.04818 -0.05639 D26 3.00993 0.00062 0.00000 0.02483 0.02520 3.03513 D27 0.92362 -0.00122 0.00000 -0.00068 -0.00110 0.92252 D28 -1.12224 0.00220 0.00000 0.04505 0.04415 -1.07809 D29 -1.23819 -0.00052 0.00000 0.00329 0.00444 -1.23375 D30 2.95869 -0.00236 0.00000 -0.02222 -0.02186 2.93683 D31 0.91283 0.00105 0.00000 0.02351 0.02339 0.93621 D32 0.89698 0.00096 0.00000 0.02587 0.02674 0.92372 D33 -1.18932 -0.00088 0.00000 0.00036 0.00044 -1.18889 D34 3.04800 0.00253 0.00000 0.04608 0.04568 3.09368 D35 -0.86420 0.00157 0.00000 0.04710 0.04587 -0.81833 D36 -2.99766 -0.00060 0.00000 0.00363 0.00267 -2.99500 D37 1.29859 -0.00069 0.00000 -0.00174 -0.00262 1.29597 D38 -2.96605 0.00070 0.00000 0.02752 0.02711 -2.93894 D39 1.18367 -0.00147 0.00000 -0.01595 -0.01609 1.16758 D40 -0.80326 -0.00156 0.00000 -0.02132 -0.02138 -0.82464 D41 1.32912 -0.00030 0.00000 0.00715 0.00682 1.33594 D42 -0.80435 -0.00247 0.00000 -0.03632 -0.03638 -0.84073 D43 -2.79128 -0.00256 0.00000 -0.04169 -0.04166 -2.83294 Item Value Threshold Converged? Maximum Force 0.012963 0.000450 NO RMS Force 0.002580 0.000300 NO Maximum Displacement 0.207592 0.001800 NO RMS Displacement 0.053842 0.001200 NO Predicted change in Energy=-4.967625D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.270528 0.001822 -0.374748 2 6 0 -0.193342 1.315852 -0.375017 3 1 0 -0.424256 -0.805464 -0.246707 4 1 0 -1.246250 1.449217 -0.214312 5 6 0 1.662125 1.953848 1.648718 6 1 0 2.324188 2.779884 1.470590 7 1 0 0.773025 2.187434 2.196627 8 6 0 2.162368 0.672659 1.634978 9 1 0 3.206780 0.522603 1.434318 10 1 0 1.699585 -0.095591 2.219683 11 6 0 0.664790 2.384750 -0.294389 12 1 0 1.650779 2.340229 -0.709660 13 1 0 0.273764 3.375627 -0.157509 14 6 0 1.605936 -0.296017 -0.253712 15 1 0 1.906963 -1.315619 -0.095052 16 1 0 2.354061 0.319251 -0.709913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393503 0.000000 3 H 1.072767 2.137702 0.000000 4 H 2.102690 1.073418 2.400065 0.000000 5 C 3.137095 2.818741 3.944544 3.490584 0.000000 6 H 3.916685 3.447841 4.832988 4.166245 1.073495 7 H 3.411947 2.882165 4.044849 3.230335 1.070171 8 C 2.840436 3.162775 3.523663 3.954945 1.375456 9 H 3.487909 3.932399 4.215925 4.837981 2.116693 10 H 2.963574 3.508249 3.331321 4.121736 2.127817 11 C 2.416660 1.373111 3.371314 2.129250 2.226212 12 H 2.735947 2.135911 3.796772 3.071164 2.389846 13 H 3.380794 2.123245 4.239896 2.454531 2.685416 14 C 1.373562 2.418726 2.093147 3.344003 2.946912 15 H 2.119387 3.378506 2.391200 4.195389 3.713502 16 H 2.134059 2.755836 3.032918 3.805875 2.951919 6 7 8 9 10 6 H 0.000000 7 H 1.812246 0.000000 8 C 2.119813 2.130791 0.000000 9 H 2.423963 3.045643 1.074047 0.000000 10 H 3.036383 2.463990 1.070633 1.808479 0.000000 11 C 2.454564 2.501162 2.982692 3.594125 3.680143 12 H 2.323847 3.039787 2.922300 3.212716 3.810072 13 H 2.685118 2.683845 3.753115 4.390472 4.442225 14 C 3.598648 3.586842 2.194333 2.466229 2.483269 15 H 4.404367 4.336934 2.647920 2.721683 2.624781 16 H 3.287886 3.799705 2.379108 2.316507 3.030340 11 12 13 14 15 11 C 0.000000 12 H 1.070797 0.000000 13 H 1.074000 1.809169 0.000000 14 C 2.841465 2.675760 3.907033 0.000000 15 H 3.908383 3.715992 4.967800 1.074885 0.000000 16 H 2.700479 2.139850 3.738211 1.070684 1.802984 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 1.263575 -0.754771 -0.282961 2 6 0 1.330795 0.637105 -0.286850 3 1 0 1.779823 -1.312429 -1.040150 4 1 0 1.888634 1.084704 -1.087286 5 6 0 -1.485218 0.756748 -0.254375 6 1 0 -1.946864 1.340430 0.519311 7 1 0 -1.335264 1.263632 -1.184885 8 6 0 -1.572440 -0.615159 -0.208072 9 1 0 -2.092606 -1.077447 0.610032 10 1 0 -1.548495 -1.190002 -1.110976 11 6 0 0.506857 1.402210 0.501294 12 1 0 0.161755 1.050983 1.452162 13 1 0 0.485503 2.468641 0.375815 14 6 0 0.344069 -1.434492 0.478065 15 1 0 0.216100 -2.491652 0.331726 16 1 0 0.065589 -1.086705 1.451645 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4298554 3.6192970 2.3436056 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 227.2891612801 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= 5.83D-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\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\DA_TS_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999708 0.000471 0.006663 -0.023235 Ang= 2.77 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724170. 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) = -231.602442764 A.U. after 13 cycles NFock= 13 Conv=0.26D-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 0.007206028 -0.002980699 0.001610106 2 6 0.002433125 -0.002837346 -0.001467010 3 1 -0.003952178 0.001848865 0.001585367 4 1 -0.000443120 0.004982911 -0.001220519 5 6 0.001070291 0.001794832 -0.001763933 6 1 -0.000259880 0.000537372 0.001094558 7 1 0.000267658 -0.000432897 0.000986923 8 6 0.000028811 0.000691007 -0.000415843 9 1 0.000068113 -0.000343082 0.000623007 10 1 -0.001445975 -0.000292211 -0.000846332 11 6 -0.003982864 -0.004280231 0.003879246 12 1 -0.001129223 -0.000690521 -0.001435930 13 1 0.000244728 0.000244944 -0.000314642 14 6 -0.000335016 0.000311985 -0.002065096 15 1 0.000153025 0.000036636 -0.001104007 16 1 0.000076476 0.001408437 0.000854104 ------------------------------------------------------------------- Cartesian Forces: Max 0.007206028 RMS 0.002059607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005170537 RMS 0.001272931 Search for a saddle point. Step number 20 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 15 16 17 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07475 0.00190 0.01204 0.01611 0.01818 Eigenvalues --- 0.02171 0.02394 0.03374 0.03669 0.03832 Eigenvalues --- 0.04360 0.04510 0.05399 0.05817 0.06080 Eigenvalues --- 0.06423 0.06820 0.07417 0.07720 0.08993 Eigenvalues --- 0.09233 0.10624 0.13023 0.13762 0.17944 Eigenvalues --- 0.19183 0.24045 0.26633 0.28455 0.28607 Eigenvalues --- 0.29384 0.29817 0.30056 0.31991 0.40033 Eigenvalues --- 0.40278 0.40595 0.40974 0.41724 0.48251 Eigenvalues --- 0.73485 2.06310 Eigenvectors required to have negative eigenvalues: R12 R9 D12 D15 D7 1 -0.57455 -0.52518 0.21218 0.20996 -0.20354 D18 R3 D10 A9 D20 1 -0.17657 0.17187 -0.14330 0.11823 0.11173 RFO step: Lambda0=7.513634353D-06 Lambda=-1.55467232D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02309493 RMS(Int)= 0.00041508 Iteration 2 RMS(Cart)= 0.00046266 RMS(Int)= 0.00012197 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00012197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63334 -0.00010 0.00000 0.00344 0.00343 2.63676 R2 2.02724 0.00136 0.00000 0.00441 0.00441 2.03164 R3 2.59566 -0.00136 0.00000 -0.00949 -0.00951 2.58615 R4 2.02847 0.00087 0.00000 0.00420 0.00420 2.03267 R5 2.59480 -0.00517 0.00000 -0.01006 -0.01006 2.58475 R6 2.02861 0.00007 0.00000 -0.00019 -0.00019 2.02842 R7 2.02233 0.00019 0.00000 0.00144 0.00144 2.02377 R8 2.59923 0.00004 0.00000 0.00978 0.00979 2.60903 R9 4.20693 -0.00062 0.00000 -0.01129 -0.01129 4.19565 R10 2.02965 0.00000 0.00000 -0.00004 -0.00004 2.02962 R11 2.02320 0.00037 0.00000 0.00067 0.00067 2.02387 R12 4.14669 0.00019 0.00000 0.03682 0.03683 4.18351 R13 2.02351 -0.00045 0.00000 -0.00041 -0.00041 2.02311 R14 2.02957 0.00010 0.00000 0.00075 0.00075 2.03031 R15 2.03124 -0.00015 0.00000 -0.00121 -0.00121 2.03003 R16 2.02330 0.00050 0.00000 0.00030 0.00030 2.02360 A1 2.08753 -0.00385 0.00000 -0.03285 -0.03277 2.05476 A2 2.12718 -0.00037 0.00000 -0.00537 -0.00554 2.12165 A3 2.04426 0.00428 0.00000 0.03423 0.03415 2.07841 A4 2.03046 0.00466 0.00000 0.03884 0.03881 2.06927 A5 2.12470 0.00036 0.00000 -0.00184 -0.00195 2.12274 A6 2.10308 -0.00500 0.00000 -0.03916 -0.03907 2.06401 A7 2.01461 -0.00021 0.00000 -0.00506 -0.00524 2.00937 A8 2.08379 0.00020 0.00000 0.00761 0.00772 2.09151 A9 1.55332 0.00168 0.00000 0.02244 0.02251 1.57583 A10 2.10666 -0.00010 0.00000 -0.00828 -0.00828 2.09838 A11 1.60323 0.00092 0.00000 0.00706 0.00711 1.61034 A12 1.91188 -0.00220 0.00000 -0.01471 -0.01496 1.89692 A13 2.07791 -0.00001 0.00000 0.01019 0.01016 2.08807 A14 2.10102 -0.00016 0.00000 -0.00102 -0.00102 2.10000 A15 1.90452 0.00135 0.00000 0.00560 0.00539 1.90991 A16 2.00656 0.00019 0.00000 0.00058 0.00038 2.00694 A17 1.59490 -0.00056 0.00000 -0.01157 -0.01144 1.58346 A18 1.61450 -0.00090 0.00000 -0.01605 -0.01600 1.59850 A19 1.75235 0.00147 0.00000 0.01857 0.01861 1.77096 A20 2.11802 -0.00054 0.00000 -0.00601 -0.00625 2.11177 A21 2.09226 -0.00023 0.00000 0.00074 0.00063 2.09289 A22 1.48864 0.00030 0.00000 0.01018 0.01013 1.49877 A23 1.80333 -0.00040 0.00000 -0.00309 -0.00303 1.80030 A24 2.00759 0.00021 0.00000 -0.00519 -0.00525 2.00233 A25 1.79944 -0.00093 0.00000 -0.02159 -0.02193 1.77751 A26 2.08400 0.00003 0.00000 0.00331 0.00336 2.08735 A27 2.11434 0.00006 0.00000 0.00044 0.00019 2.11453 A28 1.79331 0.00058 0.00000 0.01163 0.01178 1.80509 A29 1.50663 -0.00003 0.00000 -0.01072 -0.01066 1.49597 A30 1.99578 0.00011 0.00000 0.00592 0.00589 2.00167 D1 0.03033 0.00010 0.00000 -0.03501 -0.03460 -0.00427 D2 2.93477 -0.00045 0.00000 -0.05023 -0.05011 2.88466 D3 -2.86982 -0.00079 0.00000 -0.02002 -0.01996 -2.88977 D4 0.03462 -0.00135 0.00000 -0.03524 -0.03546 -0.00084 D5 0.99348 0.00048 0.00000 0.02880 0.02859 1.02207 D6 2.96624 0.00056 0.00000 0.02959 0.02934 2.99558 D7 -0.64105 0.00108 0.00000 0.05494 0.05480 -0.58625 D8 -1.91235 0.00066 0.00000 0.05213 0.05229 -1.86006 D9 0.06041 0.00074 0.00000 0.05291 0.05304 0.11345 D10 2.73630 0.00126 0.00000 0.07826 0.07850 2.81480 D11 -1.03537 -0.00027 0.00000 0.00579 0.00593 -1.02944 D12 0.54957 0.00088 0.00000 0.02808 0.02800 0.57757 D13 -2.99129 -0.00071 0.00000 -0.00363 -0.00366 -2.99494 D14 1.85936 0.00047 0.00000 0.00058 0.00085 1.86022 D15 -2.83888 0.00162 0.00000 0.02287 0.02293 -2.81595 D16 -0.09655 0.00004 0.00000 -0.00884 -0.00873 -0.10528 D17 -0.01235 0.00007 0.00000 0.00594 0.00594 -0.00641 D18 2.64584 0.00016 0.00000 0.02872 0.02879 2.67462 D19 -1.80681 -0.00011 0.00000 0.01176 0.01174 -1.79507 D20 -2.72082 0.00040 0.00000 0.02219 0.02215 -2.69866 D21 -0.06263 0.00049 0.00000 0.04497 0.04500 -0.01763 D22 1.76792 0.00022 0.00000 0.02800 0.02795 1.79587 D23 1.73807 0.00084 0.00000 0.02787 0.02776 1.76583 D24 -1.88693 0.00093 0.00000 0.05065 0.05061 -1.83632 D25 -0.05639 0.00066 0.00000 0.03369 0.03356 -0.02282 D26 3.03513 0.00034 0.00000 -0.00914 -0.00919 3.02594 D27 0.92252 0.00082 0.00000 -0.00497 -0.00511 0.91741 D28 -1.07809 0.00054 0.00000 -0.00185 -0.00191 -1.08000 D29 -1.23375 0.00017 0.00000 -0.01361 -0.01353 -1.24728 D30 2.93683 0.00065 0.00000 -0.00944 -0.00945 2.92738 D31 0.93621 0.00037 0.00000 -0.00632 -0.00625 0.92997 D32 0.92372 -0.00014 0.00000 -0.02357 -0.02351 0.90020 D33 -1.18889 0.00034 0.00000 -0.01940 -0.01943 -1.20832 D34 3.09368 0.00007 0.00000 -0.01628 -0.01623 3.07746 D35 -0.81833 -0.00023 0.00000 -0.04090 -0.04102 -0.85935 D36 -2.99500 -0.00011 0.00000 -0.04027 -0.04027 -3.03527 D37 1.29597 -0.00023 0.00000 -0.04435 -0.04427 1.25170 D38 -2.93894 -0.00031 0.00000 -0.04843 -0.04850 -2.98744 D39 1.16758 -0.00019 0.00000 -0.04780 -0.04775 1.11983 D40 -0.82464 -0.00031 0.00000 -0.05188 -0.05175 -0.87639 D41 1.33594 -0.00042 0.00000 -0.04756 -0.04774 1.28821 D42 -0.84073 -0.00030 0.00000 -0.04694 -0.04698 -0.88771 D43 -2.83294 -0.00043 0.00000 -0.05102 -0.05098 -2.88393 Item Value Threshold Converged? Maximum Force 0.005171 0.000450 NO RMS Force 0.001273 0.000300 NO Maximum Displacement 0.087987 0.001800 NO RMS Displacement 0.023146 0.001200 NO Predicted change in Energy=-8.240892D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.281259 -0.014502 -0.370599 2 6 0 -0.189055 1.299144 -0.377304 3 1 0 -0.432265 -0.800420 -0.200147 4 1 0 -1.238803 1.470347 -0.216911 5 6 0 1.668060 1.967935 1.650448 6 1 0 2.337091 2.789466 1.478240 7 1 0 0.785224 2.209268 2.206553 8 6 0 2.151486 0.674738 1.640557 9 1 0 3.194565 0.499056 1.454393 10 1 0 1.656626 -0.091785 2.201419 11 6 0 0.662119 2.366121 -0.288365 12 1 0 1.642406 2.326570 -0.716872 13 1 0 0.267451 3.357118 -0.159963 14 6 0 1.617025 -0.296622 -0.275640 15 1 0 1.936107 -1.313045 -0.137521 16 1 0 2.351749 0.347099 -0.714394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395316 0.000000 3 H 1.075099 2.121015 0.000000 4 H 2.130490 1.075643 2.409807 0.000000 5 C 3.152445 2.829829 3.936986 3.490627 0.000000 6 H 3.937879 3.470665 4.834625 4.171407 1.073392 7 H 3.441054 2.907553 4.041374 3.242819 1.070931 8 C 2.831528 3.152741 3.498578 3.946802 1.380637 9 H 3.475873 3.929904 4.192856 4.836468 2.127502 10 H 2.917685 3.462807 3.260851 4.083147 2.132170 11 C 2.412299 1.367789 3.351483 2.102623 2.220240 12 H 2.730063 2.127242 3.788051 3.047038 2.394469 13 H 3.378222 2.119173 4.216200 2.414943 2.677522 14 C 1.368532 2.412204 2.111659 3.358777 2.973321 15 H 2.116378 3.375994 2.424023 4.222988 3.746133 16 H 2.129760 2.734173 3.054829 3.794896 2.947375 6 7 8 9 10 6 H 0.000000 7 H 1.809796 0.000000 8 C 2.129054 2.131151 0.000000 9 H 2.445774 3.048852 1.074028 0.000000 10 H 3.047561 2.460531 1.070985 1.808977 0.000000 11 C 2.470961 2.502874 2.966435 3.596724 3.637221 12 H 2.348484 3.048760 2.923215 3.234718 3.790127 13 H 2.699879 2.680681 3.739870 4.398030 4.404642 14 C 3.621951 3.623901 2.213820 2.472803 2.485829 15 H 4.427422 4.384735 2.675674 2.720592 2.653342 16 H 3.282227 3.801790 2.386053 2.331753 3.029485 11 12 13 14 15 11 C 0.000000 12 H 1.070581 0.000000 13 H 1.074395 1.806288 0.000000 14 C 2.828817 2.660162 3.896735 0.000000 15 H 3.896416 3.697121 4.959368 1.074247 0.000000 16 H 2.666983 2.102731 3.702958 1.070841 1.805995 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 1.296185 -0.696189 -0.292843 2 6 0 1.295129 0.699113 -0.286784 3 1 0 1.816030 -1.192560 -1.092352 4 1 0 1.813826 1.217175 -1.073913 5 6 0 -1.534280 0.690695 -0.238758 6 1 0 -2.032575 1.235706 0.540240 7 1 0 -1.427703 1.216915 -1.165379 8 6 0 -1.534384 -0.689806 -0.219419 9 1 0 -2.028966 -1.209747 0.579697 10 1 0 -1.444186 -1.243332 -1.131824 11 6 0 0.431718 1.412252 0.498584 12 1 0 0.122065 1.042265 1.454287 13 1 0 0.359388 2.478109 0.384377 14 6 0 0.433467 -1.416545 0.487980 15 1 0 0.366322 -2.481202 0.361482 16 1 0 0.128791 -1.060453 1.450826 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4331969 3.6116640 2.3460911 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 227.2959473927 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= 5.78D-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\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\DA_TS_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999648 -0.002581 -0.001504 -0.026347 Ang= -3.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724156. 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) = -231.603090878 A.U. after 13 cycles NFock= 13 Conv=0.47D-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 -0.001057826 0.000403529 0.001872623 2 6 -0.000929829 0.001896553 0.001549563 3 1 0.000858592 -0.000482771 -0.001059664 4 1 0.000404245 -0.001375639 -0.000928105 5 6 0.002684758 -0.006474603 -0.000190014 6 1 0.000354554 -0.000115552 -0.000060570 7 1 -0.000161346 -0.000552337 -0.000283019 8 6 -0.001112121 0.006204659 0.001450999 9 1 -0.000110868 0.000317325 0.000193506 10 1 -0.000711366 0.000532719 -0.000277268 11 6 0.000020771 0.000886622 -0.000969387 12 1 0.000190821 -0.000053571 0.000143097 13 1 0.000179399 -0.000018626 -0.000066331 14 6 -0.000746345 -0.001481592 -0.001589691 15 1 0.000631016 0.000091146 0.000285708 16 1 -0.000494454 0.000222140 -0.000071446 ------------------------------------------------------------------- Cartesian Forces: Max 0.006474603 RMS 0.001562092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006724420 RMS 0.000828152 Search for a saddle point. Step number 21 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 16 17 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 --- -0.07163 0.00012 0.01214 0.01548 0.01906 Eigenvalues --- 0.02186 0.02581 0.03451 0.03698 0.03840 Eigenvalues --- 0.04435 0.04471 0.05405 0.05806 0.06119 Eigenvalues --- 0.06420 0.06829 0.07431 0.07948 0.08955 Eigenvalues --- 0.09218 0.10663 0.13211 0.14225 0.17949 Eigenvalues --- 0.18988 0.24068 0.26631 0.28456 0.28606 Eigenvalues --- 0.29388 0.29818 0.30067 0.31944 0.40026 Eigenvalues --- 0.40271 0.40386 0.40967 0.41528 0.48475 Eigenvalues --- 0.73593 2.04785 Eigenvectors required to have negative eigenvalues: R12 R9 D7 D12 D18 1 -0.56850 -0.53698 -0.22045 0.20693 -0.17867 R3 D15 D10 A9 D19 1 0.17446 0.15668 -0.12965 0.10838 -0.10789 RFO step: Lambda0=1.219289624D-05 Lambda=-5.13672308D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07564764 RMS(Int)= 0.00321392 Iteration 2 RMS(Cart)= 0.00393664 RMS(Int)= 0.00090653 Iteration 3 RMS(Cart)= 0.00000309 RMS(Int)= 0.00090652 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00090652 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63676 0.00033 0.00000 0.00386 0.00462 2.64138 R2 2.03164 -0.00038 0.00000 -0.00280 -0.00280 2.02884 R3 2.58615 -0.00020 0.00000 0.00191 0.00208 2.58823 R4 2.03267 -0.00075 0.00000 -0.00738 -0.00738 2.02529 R5 2.58475 0.00055 0.00000 0.00909 0.00972 2.59446 R6 2.02842 0.00014 0.00000 0.00516 0.00516 2.03358 R7 2.02377 -0.00014 0.00000 -0.00233 -0.00233 2.02143 R8 2.60903 -0.00672 0.00000 -0.00755 -0.00833 2.60069 R9 4.19565 0.00053 0.00000 -0.02849 -0.02876 4.16688 R10 2.02962 -0.00019 0.00000 -0.00505 -0.00505 2.02457 R11 2.02387 -0.00020 0.00000 -0.00041 -0.00041 2.02345 R12 4.18351 0.00102 0.00000 0.00423 0.00402 4.18753 R13 2.02311 0.00012 0.00000 0.00027 0.00027 2.02338 R14 2.03031 -0.00009 0.00000 -0.00025 -0.00025 2.03007 R15 2.03003 0.00014 0.00000 -0.00019 -0.00019 2.02984 R16 2.02360 -0.00018 0.00000 -0.00052 -0.00052 2.02308 A1 2.05476 0.00087 0.00000 0.00763 0.00823 2.06299 A2 2.12165 -0.00002 0.00000 0.00160 0.00014 2.12179 A3 2.07841 -0.00077 0.00000 -0.00502 -0.00440 2.07401 A4 2.06927 -0.00111 0.00000 -0.02489 -0.02471 2.04456 A5 2.12274 -0.00047 0.00000 -0.00071 -0.00176 2.12099 A6 2.06401 0.00163 0.00000 0.03202 0.03242 2.09643 A7 2.00937 0.00036 0.00000 -0.01206 -0.01199 1.99738 A8 2.09151 -0.00036 0.00000 -0.00936 -0.00959 2.08192 A9 1.57583 -0.00036 0.00000 0.02463 0.02644 1.60228 A10 2.09838 -0.00012 0.00000 0.01397 0.01445 2.11282 A11 1.61034 -0.00067 0.00000 -0.04548 -0.04382 1.56652 A12 1.89692 0.00129 0.00000 0.03429 0.03000 1.92692 A13 2.08807 -0.00036 0.00000 0.00524 0.00597 2.09404 A14 2.10000 -0.00005 0.00000 -0.02475 -0.02466 2.07534 A15 1.90991 0.00013 0.00000 -0.02511 -0.02927 1.88063 A16 2.00694 0.00036 0.00000 0.01820 0.01781 2.02475 A17 1.58346 0.00023 0.00000 0.00123 0.00272 1.58618 A18 1.59850 -0.00019 0.00000 0.03232 0.03394 1.63244 A19 1.77096 -0.00066 0.00000 0.01357 0.01200 1.78296 A20 2.11177 0.00017 0.00000 -0.01671 -0.01728 2.09449 A21 2.09289 0.00003 0.00000 -0.01979 -0.01973 2.07316 A22 1.49877 -0.00020 0.00000 0.01434 0.01480 1.51357 A23 1.80030 0.00056 0.00000 0.02069 0.02183 1.82213 A24 2.00233 -0.00006 0.00000 0.01720 0.01650 2.01884 A25 1.77751 -0.00037 0.00000 -0.02103 -0.02250 1.75501 A26 2.08735 0.00028 0.00000 0.02192 0.02242 2.10977 A27 2.11453 -0.00012 0.00000 -0.00359 -0.00438 2.11016 A28 1.80509 0.00011 0.00000 -0.01058 -0.00958 1.79551 A29 1.49597 -0.00011 0.00000 -0.00427 -0.00399 1.49198 A30 2.00167 -0.00001 0.00000 -0.00406 -0.00430 1.99737 D1 -0.00427 -0.00016 0.00000 -0.00041 -0.00006 -0.00433 D2 2.88466 0.00031 0.00000 0.03343 0.03293 2.91760 D3 -2.88977 -0.00038 0.00000 -0.01833 -0.01779 -2.90757 D4 -0.00084 0.00008 0.00000 0.01550 0.01520 0.01436 D5 1.02207 -0.00024 0.00000 0.01838 0.01787 1.03994 D6 2.99558 -0.00023 0.00000 0.00068 0.00014 2.99571 D7 -0.58625 0.00013 0.00000 0.03718 0.03722 -0.54904 D8 -1.86006 -0.00071 0.00000 -0.00160 -0.00177 -1.86184 D9 0.11345 -0.00070 0.00000 -0.01930 -0.01951 0.09393 D10 2.81480 -0.00033 0.00000 0.01720 0.01757 2.83237 D11 -1.02944 0.00047 0.00000 0.01967 0.02022 -1.00923 D12 0.57757 -0.00013 0.00000 0.04120 0.04085 0.61843 D13 -2.99494 0.00022 0.00000 -0.00654 -0.00600 -3.00095 D14 1.86022 0.00055 0.00000 0.04549 0.04606 1.90628 D15 -2.81595 -0.00005 0.00000 0.06702 0.06669 -2.74926 D16 -0.10528 0.00031 0.00000 0.01927 0.01983 -0.08544 D17 -0.00641 -0.00008 0.00000 0.08462 0.08473 0.07832 D18 2.67462 -0.00010 0.00000 0.08614 0.08715 2.76177 D19 -1.79507 -0.00028 0.00000 0.09712 0.09783 -1.69724 D20 -2.69866 0.00013 0.00000 0.10652 0.10557 -2.59310 D21 -0.01763 0.00012 0.00000 0.10804 0.10798 0.09035 D22 1.79587 -0.00006 0.00000 0.11902 0.11866 1.91453 D23 1.76583 0.00016 0.00000 0.13332 0.13299 1.89883 D24 -1.83632 0.00014 0.00000 0.13484 0.13541 -1.70091 D25 -0.02282 -0.00004 0.00000 0.14582 0.14609 0.12327 D26 3.02594 -0.00002 0.00000 -0.12222 -0.12200 2.90393 D27 0.91741 -0.00012 0.00000 -0.10843 -0.10793 0.80948 D28 -1.08000 -0.00003 0.00000 -0.12986 -0.12944 -1.20944 D29 -1.24728 0.00031 0.00000 -0.13425 -0.13451 -1.38179 D30 2.92738 0.00020 0.00000 -0.12046 -0.12044 2.80694 D31 0.92997 0.00029 0.00000 -0.14190 -0.14195 0.78802 D32 0.90020 0.00023 0.00000 -0.12940 -0.13024 0.76996 D33 -1.20832 0.00012 0.00000 -0.11561 -0.11617 -1.32449 D34 3.07746 0.00021 0.00000 -0.13704 -0.13768 2.93978 D35 -0.85935 -0.00022 0.00000 -0.13180 -0.13064 -0.99000 D36 -3.03527 -0.00041 0.00000 -0.14255 -0.14198 3.10594 D37 1.25170 -0.00038 0.00000 -0.13713 -0.13648 1.11521 D38 -2.98744 0.00004 0.00000 -0.13211 -0.13156 -3.11899 D39 1.11983 -0.00015 0.00000 -0.14286 -0.14289 0.97694 D40 -0.87639 -0.00012 0.00000 -0.13744 -0.13740 -1.01378 D41 1.28821 -0.00032 0.00000 -0.15124 -0.15081 1.13740 D42 -0.88771 -0.00052 0.00000 -0.16199 -0.16215 -1.04985 D43 -2.88393 -0.00048 0.00000 -0.15657 -0.15665 -3.04058 Item Value Threshold Converged? Maximum Force 0.006724 0.000450 NO RMS Force 0.000828 0.000300 NO Maximum Displacement 0.283084 0.001800 NO RMS Displacement 0.075534 0.001200 NO Predicted change in Energy=-3.605213D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.297983 -0.018057 -0.375021 2 6 0 -0.201547 1.287176 -0.351071 3 1 0 -0.392578 -0.828211 -0.235652 4 1 0 -1.255714 1.404546 -0.197532 5 6 0 1.721718 1.968047 1.613481 6 1 0 2.454587 2.724040 1.391175 7 1 0 0.880019 2.318492 2.172930 8 6 0 2.110214 0.648872 1.666844 9 1 0 3.144412 0.390601 1.559443 10 1 0 1.506825 -0.046722 2.213296 11 6 0 0.632958 2.373618 -0.260612 12 1 0 1.587075 2.357834 -0.746268 13 1 0 0.201537 3.346431 -0.113795 14 6 0 1.641075 -0.273427 -0.292670 15 1 0 2.005365 -1.277386 -0.178019 16 1 0 2.357116 0.414633 -0.692634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397760 0.000000 3 H 1.073614 2.127128 0.000000 4 H 2.114065 1.071736 2.394088 0.000000 5 C 3.150519 2.832313 3.963408 3.530212 0.000000 6 H 3.910176 3.486408 4.834397 4.246337 1.076123 7 H 3.505750 2.933254 4.162033 3.318997 1.069697 8 C 2.810371 3.134270 3.473504 3.921276 1.376227 9 H 3.465734 3.955926 4.149479 4.845220 2.124927 10 H 2.856835 3.357647 3.196217 3.943335 2.113114 11 C 2.417727 1.372931 3.362150 2.123714 2.205019 12 H 2.728450 2.121711 3.785582 3.048166 2.395512 13 H 3.375991 2.111708 4.218466 2.429302 2.682233 14 C 1.369632 2.415397 2.108739 3.349034 2.943488 15 H 2.130698 3.387829 2.440330 4.222295 3.717898 16 H 2.127940 2.724840 3.051936 3.778570 2.852191 6 7 8 9 10 6 H 0.000000 7 H 1.804127 0.000000 8 C 2.121534 2.134744 0.000000 9 H 2.439079 3.036545 1.071357 0.000000 10 H 3.041588 2.447193 1.070766 1.816719 0.000000 11 C 2.483853 2.446672 2.978610 3.681353 3.569581 12 H 2.335668 3.003863 3.002888 3.407581 3.814099 13 H 2.780025 2.597327 3.753737 4.494126 4.316551 14 C 3.532979 3.657381 2.215947 2.476143 2.519779 15 H 4.321525 4.441138 2.669266 2.664279 2.735226 16 H 3.112092 3.744056 2.383897 2.385847 3.062723 11 12 13 14 15 11 C 0.000000 12 H 1.070724 0.000000 13 H 1.074264 1.815781 0.000000 14 C 2.832697 2.670618 3.899697 0.000000 15 H 3.901302 3.703066 4.963628 1.074145 0.000000 16 H 2.645182 2.090902 3.684700 1.070567 1.803188 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 1.279867 -0.726820 -0.273574 2 6 0 1.303383 0.670348 -0.306770 3 1 0 1.807319 -1.261485 -1.040760 4 1 0 1.855249 1.131354 -1.101462 5 6 0 -1.525970 0.703066 -0.181501 6 1 0 -2.009113 1.171562 0.658217 7 1 0 -1.458084 1.319116 -1.053352 8 6 0 -1.529912 -0.669579 -0.280651 9 1 0 -2.071345 -1.256367 0.433728 10 1 0 -1.379494 -1.119643 -1.240524 11 6 0 0.454879 1.421195 0.468607 12 1 0 0.186850 1.084808 1.449144 13 1 0 0.417569 2.483730 0.314752 14 6 0 0.398451 -1.410452 0.521187 15 1 0 0.296953 -2.476814 0.441461 16 1 0 0.069912 -1.002814 1.455000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4329972 3.6270844 2.3549270 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 227.4736565043 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= 5.76D-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\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\DA_TS_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.001302 0.001520 0.008432 Ang= 0.99 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724195. 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) = -231.602430103 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 0.000406407 0.001960955 -0.000226810 2 6 0.004130512 -0.005182965 -0.001104156 3 1 -0.000522848 -0.000499224 -0.000424046 4 1 -0.001507362 0.002939359 0.001290067 5 6 0.003225385 0.004470357 -0.000633566 6 1 -0.000380751 -0.000897289 0.001231560 7 1 -0.001181571 -0.001863359 0.000605829 8 6 -0.004833232 0.002951157 -0.000316002 9 1 0.000959165 -0.001111807 -0.001473579 10 1 0.001703340 -0.001656208 0.000255715 11 6 -0.005357672 -0.004283668 -0.002396225 12 1 0.000910033 0.001268298 0.001508971 13 1 0.002503448 0.001113298 0.000315952 14 6 0.001584846 0.001630576 0.003049666 15 1 -0.001523939 -0.000510125 -0.000638121 16 1 -0.000115762 -0.000329355 -0.001045255 ------------------------------------------------------------------- Cartesian Forces: Max 0.005357672 RMS 0.002174536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003242039 RMS 0.000943504 Search for a saddle point. Step number 22 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.07144 0.00093 0.01261 0.01588 0.01903 Eigenvalues --- 0.02286 0.02578 0.03491 0.03748 0.03932 Eigenvalues --- 0.04452 0.04481 0.05406 0.05812 0.06118 Eigenvalues --- 0.06436 0.06836 0.07473 0.07979 0.09061 Eigenvalues --- 0.09337 0.10689 0.13239 0.14341 0.18003 Eigenvalues --- 0.19019 0.24077 0.26640 0.28457 0.28607 Eigenvalues --- 0.29394 0.29820 0.30065 0.31966 0.40026 Eigenvalues --- 0.40266 0.40374 0.40967 0.41519 0.48506 Eigenvalues --- 0.73641 2.04712 Eigenvectors required to have negative eigenvalues: R12 R9 D7 D12 D18 1 0.56878 0.53715 0.22052 -0.20645 0.17604 R3 D15 D10 A9 A22 1 -0.17153 -0.15446 0.13066 -0.11321 -0.10397 RFO step: Lambda0=3.177649143D-06 Lambda=-1.35244350D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03060462 RMS(Int)= 0.00067280 Iteration 2 RMS(Cart)= 0.00070671 RMS(Int)= 0.00023982 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00023982 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64138 -0.00271 0.00000 -0.00503 -0.00496 2.63642 R2 2.02884 0.00066 0.00000 0.00199 0.00199 2.03082 R3 2.58823 -0.00080 0.00000 0.00111 0.00112 2.58935 R4 2.02529 0.00199 0.00000 0.00593 0.00593 2.03121 R5 2.59446 -0.00145 0.00000 -0.00966 -0.00960 2.58487 R6 2.03358 -0.00114 0.00000 -0.00571 -0.00571 2.02787 R7 2.02143 0.00064 0.00000 0.00291 0.00291 2.02435 R8 2.60069 -0.00030 0.00000 0.00284 0.00277 2.60346 R9 4.16688 0.00024 0.00000 0.02894 0.02891 4.19579 R10 2.02457 0.00134 0.00000 0.00650 0.00650 2.03107 R11 2.02345 0.00025 0.00000 0.00002 0.00002 2.02348 R12 4.18753 -0.00077 0.00000 -0.02262 -0.02264 4.16490 R13 2.02338 0.00011 0.00000 0.00000 0.00000 2.02338 R14 2.03007 0.00005 0.00000 -0.00016 -0.00016 2.02990 R15 2.02984 -0.00011 0.00000 0.00016 0.00016 2.03000 R16 2.02308 0.00010 0.00000 0.00042 0.00042 2.02350 A1 2.06299 0.00034 0.00000 0.00061 0.00084 2.06382 A2 2.12179 -0.00089 0.00000 -0.00133 -0.00175 2.12003 A3 2.07401 0.00058 0.00000 0.00070 0.00090 2.07491 A4 2.04456 0.00249 0.00000 0.01871 0.01886 2.06342 A5 2.12099 0.00069 0.00000 0.00301 0.00262 2.12360 A6 2.09643 -0.00324 0.00000 -0.02404 -0.02386 2.07257 A7 1.99738 0.00062 0.00000 0.01721 0.01708 2.01446 A8 2.08192 0.00028 0.00000 0.00526 0.00539 2.08730 A9 1.60228 0.00121 0.00000 0.00591 0.00608 1.60836 A10 2.11282 -0.00094 0.00000 -0.01892 -0.01890 2.09392 A11 1.56652 0.00159 0.00000 0.02106 0.02087 1.58739 A12 1.92692 -0.00241 0.00000 -0.02954 -0.02998 1.89694 A13 2.09404 0.00008 0.00000 -0.00355 -0.00324 2.09080 A14 2.07534 0.00095 0.00000 0.02083 0.02080 2.09614 A15 1.88063 0.00142 0.00000 0.03041 0.03000 1.91063 A16 2.02475 -0.00082 0.00000 -0.01709 -0.01734 2.00741 A17 1.58618 -0.00120 0.00000 -0.01625 -0.01616 1.57002 A18 1.63244 -0.00094 0.00000 -0.01949 -0.01972 1.61271 A19 1.78296 0.00111 0.00000 0.00110 0.00112 1.78407 A20 2.09449 0.00091 0.00000 0.02500 0.02442 2.11891 A21 2.07316 0.00092 0.00000 0.02531 0.02504 2.09820 A22 1.51357 -0.00116 0.00000 -0.03248 -0.03227 1.48130 A23 1.82213 -0.00161 0.00000 -0.02965 -0.02946 1.79267 A24 2.01884 -0.00115 0.00000 -0.02367 -0.02500 1.99384 A25 1.75501 0.00027 0.00000 0.00750 0.00749 1.76250 A26 2.10977 -0.00087 0.00000 -0.01518 -0.01526 2.09451 A27 2.11016 -0.00007 0.00000 -0.01147 -0.01191 2.09825 A28 1.79551 0.00077 0.00000 0.01453 0.01462 1.81013 A29 1.49198 0.00042 0.00000 0.01901 0.01917 1.51115 A30 1.99737 0.00043 0.00000 0.01158 0.01113 2.00850 D1 -0.00433 0.00043 0.00000 0.01079 0.01087 0.00655 D2 2.91760 -0.00026 0.00000 -0.00403 -0.00408 2.91351 D3 -2.90757 0.00024 0.00000 0.01077 0.01081 -2.89675 D4 0.01436 -0.00045 0.00000 -0.00405 -0.00414 0.01021 D5 1.03994 -0.00010 0.00000 -0.00883 -0.00877 1.03118 D6 2.99571 0.00066 0.00000 0.00797 0.00792 3.00363 D7 -0.54904 -0.00074 0.00000 -0.03355 -0.03338 -0.58242 D8 -1.86184 -0.00026 0.00000 -0.00884 -0.00881 -1.87065 D9 0.09393 0.00050 0.00000 0.00796 0.00787 0.10181 D10 2.83237 -0.00090 0.00000 -0.03356 -0.03343 2.79894 D11 -1.00923 -0.00038 0.00000 -0.00775 -0.00780 -1.01703 D12 0.61843 -0.00087 0.00000 -0.03926 -0.03958 0.57884 D13 -3.00095 0.00040 0.00000 0.01600 0.01607 -2.98488 D14 1.90628 -0.00036 0.00000 -0.01761 -0.01753 1.88875 D15 -2.74926 -0.00086 0.00000 -0.04912 -0.04931 -2.79856 D16 -0.08544 0.00041 0.00000 0.00614 0.00634 -0.07910 D17 0.07832 -0.00062 0.00000 -0.03617 -0.03615 0.04217 D18 2.76177 -0.00031 0.00000 -0.04003 -0.04008 2.72169 D19 -1.69724 -0.00010 0.00000 -0.03440 -0.03425 -1.73149 D20 -2.59310 -0.00071 0.00000 -0.04940 -0.04936 -2.64246 D21 0.09035 -0.00040 0.00000 -0.05327 -0.05330 0.03705 D22 1.91453 -0.00019 0.00000 -0.04764 -0.04747 1.86706 D23 1.89883 -0.00057 0.00000 -0.04583 -0.04588 1.85295 D24 -1.70091 -0.00026 0.00000 -0.04970 -0.04982 -1.75073 D25 0.12327 -0.00005 0.00000 -0.04407 -0.04399 0.07928 D26 2.90393 0.00005 0.00000 0.04069 0.04059 2.94452 D27 0.80948 -0.00069 0.00000 0.02202 0.02223 0.83171 D28 -1.20944 0.00089 0.00000 0.05663 0.05633 -1.15311 D29 -1.38179 0.00074 0.00000 0.05864 0.05868 -1.32311 D30 2.80694 0.00000 0.00000 0.03997 0.04032 2.84726 D31 0.78802 0.00158 0.00000 0.07459 0.07442 0.86244 D32 0.76996 -0.00016 0.00000 0.04021 0.03996 0.80992 D33 -1.32449 -0.00090 0.00000 0.02154 0.02160 -1.30289 D34 2.93978 0.00068 0.00000 0.05615 0.05569 2.99547 D35 -0.99000 -0.00031 0.00000 0.03962 0.03991 -0.95009 D36 3.10594 0.00023 0.00000 0.04751 0.04774 -3.12951 D37 1.11521 -0.00031 0.00000 0.03132 0.03146 1.14667 D38 -3.11899 -0.00024 0.00000 0.04308 0.04334 -3.07565 D39 0.97694 0.00030 0.00000 0.05098 0.05117 1.02811 D40 -1.01378 -0.00024 0.00000 0.03478 0.03489 -0.97889 D41 1.13740 0.00071 0.00000 0.06239 0.06235 1.19975 D42 -1.04985 0.00126 0.00000 0.07028 0.07018 -0.97967 D43 -3.04058 0.00071 0.00000 0.05409 0.05390 -2.98667 Item Value Threshold Converged? Maximum Force 0.003242 0.000450 NO RMS Force 0.000944 0.000300 NO Maximum Displacement 0.099397 0.001800 NO RMS Displacement 0.030633 0.001200 NO Predicted change in Energy=-7.302074D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.292947 -0.022389 -0.370397 2 6 0 -0.197241 1.283778 -0.363615 3 1 0 -0.403487 -0.827786 -0.224719 4 1 0 -1.250416 1.430699 -0.206814 5 6 0 1.706149 1.981094 1.630716 6 1 0 2.420839 2.756775 1.433026 7 1 0 0.845510 2.281344 2.193479 8 6 0 2.117091 0.666265 1.650507 9 1 0 3.155496 0.429073 1.506845 10 1 0 1.557921 -0.062903 2.200242 11 6 0 0.637697 2.363825 -0.277616 12 1 0 1.614512 2.350196 -0.715910 13 1 0 0.234530 3.348389 -0.129450 14 6 0 1.635015 -0.283233 -0.279139 15 1 0 1.978908 -1.293771 -0.158665 16 1 0 2.345574 0.389130 -0.714596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395135 0.000000 3 H 1.074665 2.126154 0.000000 4 H 2.126075 1.074872 2.412128 0.000000 5 C 3.164734 2.843677 3.972783 3.524305 0.000000 6 H 3.937514 3.500283 4.855308 4.233871 1.073100 7 H 3.490841 2.936188 4.132114 3.298168 1.071239 8 C 2.808167 3.129559 3.478790 3.920983 1.377693 9 H 3.452831 3.933190 4.152634 4.832385 2.127139 10 H 2.865307 3.386371 3.211325 3.988925 2.127029 11 C 2.412775 1.367852 3.357565 2.107299 2.220316 12 H 2.737714 2.131621 3.796467 3.051634 2.377243 13 H 3.379884 2.122234 4.225704 2.426641 2.670832 14 C 1.370224 2.412430 2.110685 3.356860 2.963070 15 H 2.122194 3.379554 2.428439 4.225351 3.741793 16 H 2.121579 2.718361 3.046014 3.778075 2.905804 6 7 8 9 10 6 H 0.000000 7 H 1.812728 0.000000 8 C 2.123626 2.126080 0.000000 9 H 2.442000 3.039476 1.074795 0.000000 10 H 3.046938 2.450116 1.070778 1.809720 0.000000 11 C 2.502059 2.481189 2.964452 3.642373 3.588259 12 H 2.330964 3.010091 2.947564 3.317527 3.785524 13 H 2.751597 2.628284 3.729084 4.442061 4.337711 14 C 3.576405 3.648865 2.203969 2.451322 2.490345 15 H 4.374437 4.427033 2.670943 2.669545 2.693828 16 H 3.197450 3.779889 2.392221 2.364819 3.053033 11 12 13 14 15 11 C 0.000000 12 H 1.070726 0.000000 13 H 1.074179 1.801298 0.000000 14 C 2.828703 2.669482 3.895181 0.000000 15 H 3.897564 3.704295 4.959169 1.074227 0.000000 16 H 2.647115 2.092901 3.681863 1.070788 1.809878 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 1.306933 -0.679357 -0.280573 2 6 0 1.281613 0.715446 -0.297526 3 1 0 1.852830 -1.187604 -1.054257 4 1 0 1.804154 1.223805 -1.087382 5 6 0 -1.559878 0.658806 -0.201494 6 1 0 -2.072156 1.133666 0.613136 7 1 0 -1.493962 1.235427 -1.101891 8 6 0 -1.500906 -0.716422 -0.259009 9 1 0 -2.000438 -1.304147 0.489478 10 1 0 -1.355179 -1.208842 -1.198611 11 6 0 0.408958 1.427442 0.478718 12 1 0 0.105212 1.075466 1.443242 13 1 0 0.307728 2.488378 0.344452 14 6 0 0.448912 -1.400835 0.507325 15 1 0 0.399991 -2.469502 0.409749 16 1 0 0.138030 -1.017129 1.457436 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4405351 3.6212820 2.3513477 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 227.4720685529 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= 5.71D-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\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\DA_TS_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999837 -0.000571 -0.000123 -0.018051 Ang= -2.07 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724153. 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) = -231.603016224 A.U. after 12 cycles NFock= 12 Conv=0.83D-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 -0.000010133 -0.000514403 0.000518726 2 6 -0.000954968 -0.000178284 -0.000000566 3 1 -0.000036704 0.000154859 -0.000036830 4 1 0.000195766 -0.000240677 -0.000181808 5 6 -0.000650687 -0.004372084 0.000823489 6 1 0.000041686 0.000544553 -0.000017523 7 1 0.000086390 0.000006612 -0.000609646 8 6 0.001862426 0.002055805 0.000315460 9 1 -0.000689017 0.000342445 -0.000074721 10 1 -0.000048541 0.000360744 0.000368360 11 6 0.001877711 0.002248298 0.000744704 12 1 -0.000299948 -0.001042091 -0.000665371 13 1 -0.000815548 -0.000150441 -0.000566762 14 6 -0.001905748 0.001162366 -0.001330537 15 1 0.000289955 0.000212551 0.000127778 16 1 0.001057361 -0.000590255 0.000585247 ------------------------------------------------------------------- Cartesian Forces: Max 0.004372084 RMS 0.001037413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002626364 RMS 0.000459520 Search for a saddle point. Step number 23 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 16 17 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 --- -0.07215 -0.00180 0.01402 0.01627 0.01905 Eigenvalues --- 0.02393 0.02600 0.03531 0.03803 0.04376 Eigenvalues --- 0.04476 0.05036 0.05472 0.05818 0.06134 Eigenvalues --- 0.06418 0.06846 0.07490 0.08070 0.09083 Eigenvalues --- 0.09353 0.10772 0.13222 0.14394 0.18090 Eigenvalues --- 0.18940 0.24081 0.26686 0.28457 0.28608 Eigenvalues --- 0.29380 0.29826 0.30068 0.31845 0.40036 Eigenvalues --- 0.40271 0.40469 0.40973 0.41596 0.48909 Eigenvalues --- 0.73571 2.04849 Eigenvectors required to have negative eigenvalues: R12 R9 D7 D12 D15 1 -0.55886 -0.54980 -0.21290 0.21086 0.17794 D18 R3 D10 D19 A9 1 -0.16864 0.16604 -0.13946 -0.10810 0.10737 RFO step: Lambda0=1.377749497D-06 Lambda=-2.35000679D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07850794 RMS(Int)= 0.00344534 Iteration 2 RMS(Cart)= 0.00433356 RMS(Int)= 0.00126185 Iteration 3 RMS(Cart)= 0.00000549 RMS(Int)= 0.00126184 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63642 -0.00025 0.00000 -0.00058 -0.00028 2.63614 R2 2.03082 -0.00010 0.00000 -0.00026 -0.00026 2.03056 R3 2.58935 -0.00011 0.00000 -0.00091 -0.00070 2.58864 R4 2.03121 -0.00025 0.00000 -0.00251 -0.00251 2.02871 R5 2.58487 0.00060 0.00000 0.01116 0.01127 2.59614 R6 2.02787 0.00042 0.00000 0.00552 0.00552 2.03339 R7 2.02435 -0.00039 0.00000 -0.00416 -0.00416 2.02019 R8 2.60346 -0.00263 0.00000 0.00227 0.00197 2.60543 R9 4.19579 0.00050 0.00000 0.00273 0.00267 4.19846 R10 2.03107 -0.00073 0.00000 -0.00857 -0.00857 2.02249 R11 2.02348 -0.00003 0.00000 0.00098 0.00098 2.02446 R12 4.16490 0.00042 0.00000 0.01147 0.01133 4.17623 R13 2.02338 0.00001 0.00000 -0.00004 -0.00004 2.02334 R14 2.02990 0.00009 0.00000 0.00048 0.00048 2.03038 R15 2.03000 -0.00009 0.00000 0.00083 0.00083 2.03082 R16 2.02350 0.00009 0.00000 0.00027 0.00027 2.02377 A1 2.06382 -0.00002 0.00000 -0.00310 -0.00348 2.06034 A2 2.12003 -0.00013 0.00000 0.00421 0.00440 2.12443 A3 2.07491 0.00016 0.00000 -0.00037 -0.00042 2.07450 A4 2.06342 -0.00007 0.00000 -0.00457 -0.00489 2.05853 A5 2.12360 -0.00036 0.00000 -0.00523 -0.00510 2.11850 A6 2.07257 0.00044 0.00000 0.01004 0.00999 2.08256 A7 2.01446 -0.00009 0.00000 -0.01196 -0.01195 2.00251 A8 2.08730 -0.00018 0.00000 0.00467 0.00479 2.09209 A9 1.60836 -0.00067 0.00000 -0.06391 -0.06155 1.54681 A10 2.09392 0.00027 0.00000 0.01251 0.01273 2.10665 A11 1.58739 -0.00056 0.00000 0.02280 0.02443 1.61182 A12 1.89694 0.00114 0.00000 0.02506 0.01943 1.91638 A13 2.09080 0.00014 0.00000 -0.00430 -0.00426 2.08654 A14 2.09614 -0.00027 0.00000 -0.00619 -0.00554 2.09060 A15 1.91063 -0.00081 0.00000 -0.01595 -0.02133 1.88930 A16 2.00741 0.00014 0.00000 0.00502 0.00475 2.01216 A17 1.57002 0.00043 0.00000 0.04424 0.04642 1.61644 A18 1.61271 0.00047 0.00000 -0.01283 -0.01084 1.60187 A19 1.78407 -0.00046 0.00000 -0.03556 -0.03814 1.74593 A20 2.11891 -0.00037 0.00000 -0.02765 -0.02700 2.09191 A21 2.09820 -0.00045 0.00000 -0.01788 -0.01762 2.08058 A22 1.48130 0.00036 0.00000 0.04317 0.04248 1.52378 A23 1.79267 0.00091 0.00000 0.03708 0.03889 1.83156 A24 1.99384 0.00055 0.00000 0.03025 0.02857 2.02241 A25 1.76250 0.00041 0.00000 0.03594 0.03328 1.79578 A26 2.09451 -0.00009 0.00000 -0.00985 -0.00978 2.08473 A27 2.09825 0.00071 0.00000 0.03752 0.03817 2.13642 A28 1.81013 -0.00041 0.00000 -0.01717 -0.01495 1.79519 A29 1.51115 -0.00039 0.00000 -0.02741 -0.02825 1.48290 A30 2.00850 -0.00045 0.00000 -0.02413 -0.02458 1.98392 D1 0.00655 0.00011 0.00000 -0.00254 -0.00260 0.00394 D2 2.91351 0.00022 0.00000 -0.00002 -0.00127 2.91224 D3 -2.89675 0.00005 0.00000 -0.00603 -0.00492 -2.90168 D4 0.01021 0.00015 0.00000 -0.00351 -0.00359 0.00662 D5 1.03118 0.00021 0.00000 -0.01283 -0.01518 1.01599 D6 3.00363 -0.00005 0.00000 -0.01312 -0.01477 2.98887 D7 -0.58242 0.00027 0.00000 -0.01002 -0.01101 -0.59343 D8 -1.87065 0.00017 0.00000 -0.01599 -0.01713 -1.88778 D9 0.10181 -0.00009 0.00000 -0.01628 -0.01671 0.08510 D10 2.79894 0.00023 0.00000 -0.01318 -0.01295 2.78599 D11 -1.01703 0.00026 0.00000 -0.02233 -0.01978 -1.03681 D12 0.57884 0.00032 0.00000 0.00092 0.00170 0.58054 D13 -2.98488 -0.00032 0.00000 -0.03452 -0.03304 -3.01791 D14 1.88875 0.00030 0.00000 -0.02170 -0.02041 1.86834 D15 -2.79856 0.00036 0.00000 0.00154 0.00107 -2.79749 D16 -0.07910 -0.00029 0.00000 -0.03389 -0.03366 -0.11276 D17 0.04217 -0.00011 0.00000 -0.07262 -0.07262 -0.03045 D18 2.72169 -0.00007 0.00000 -0.08474 -0.08351 2.63817 D19 -1.73149 -0.00018 0.00000 -0.11528 -0.11435 -1.84584 D20 -2.64246 -0.00009 0.00000 -0.08240 -0.08361 -2.72607 D21 0.03705 -0.00005 0.00000 -0.09453 -0.09450 -0.05745 D22 1.86706 -0.00015 0.00000 -0.12506 -0.12534 1.74173 D23 1.85295 -0.00027 0.00000 -0.13344 -0.13429 1.71866 D24 -1.75073 -0.00023 0.00000 -0.14557 -0.14518 -1.89591 D25 0.07928 -0.00034 0.00000 -0.17610 -0.17602 -0.09674 D26 2.94452 0.00019 0.00000 0.14152 0.14198 3.08650 D27 0.83171 0.00051 0.00000 0.16215 0.16292 0.99463 D28 -1.15311 -0.00013 0.00000 0.12216 0.12176 -1.03135 D29 -1.32311 0.00005 0.00000 0.12836 0.12837 -1.19474 D30 2.84726 0.00037 0.00000 0.14899 0.14931 2.99657 D31 0.86244 -0.00027 0.00000 0.10900 0.10815 0.97059 D32 0.80992 0.00037 0.00000 0.15707 0.15798 0.96790 D33 -1.30289 0.00069 0.00000 0.17770 0.17892 -1.12397 D34 2.99547 0.00005 0.00000 0.13771 0.13777 3.13324 D35 -0.95009 -0.00002 0.00000 0.15452 0.15355 -0.79654 D36 -3.12951 0.00007 0.00000 0.15685 0.15625 -2.97326 D37 1.14667 0.00065 0.00000 0.18914 0.18826 1.33494 D38 -3.07565 -0.00016 0.00000 0.14428 0.14393 -2.93173 D39 1.02811 -0.00007 0.00000 0.14661 0.14663 1.17473 D40 -0.97889 0.00051 0.00000 0.17890 0.17864 -0.80026 D41 1.19975 -0.00033 0.00000 0.13747 0.13726 1.33701 D42 -0.97967 -0.00024 0.00000 0.13979 0.13996 -0.83971 D43 -2.98667 0.00034 0.00000 0.17209 0.17197 -2.81470 Item Value Threshold Converged? Maximum Force 0.002626 0.000450 NO RMS Force 0.000460 0.000300 NO Maximum Displacement 0.322772 0.001800 NO RMS Displacement 0.078430 0.001200 NO Predicted change in Energy=-1.382717D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.268276 0.001554 -0.361070 2 6 0 -0.191259 1.318629 -0.372441 3 1 0 -0.450007 -0.782894 -0.208371 4 1 0 -1.241205 1.486427 -0.224260 5 6 0 1.648225 1.942327 1.655964 6 1 0 2.285025 2.795746 1.501085 7 1 0 0.750330 2.146860 2.198914 8 6 0 2.184913 0.672496 1.635812 9 1 0 3.228803 0.543731 1.437914 10 1 0 1.728724 -0.107208 2.211691 11 6 0 0.677368 2.380085 -0.293878 12 1 0 1.649416 2.307320 -0.736869 13 1 0 0.282686 3.373971 -0.189854 14 6 0 1.602070 -0.295091 -0.263666 15 1 0 1.907064 -1.314929 -0.115963 16 1 0 2.360615 0.321466 -0.701115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394986 0.000000 3 H 1.074527 2.123740 0.000000 4 H 2.121815 1.073546 2.403345 0.000000 5 C 3.120783 2.808403 3.912180 3.477340 0.000000 6 H 3.916938 3.438597 4.817604 4.138288 1.076023 7 H 3.374646 2.860843 3.977347 3.205332 1.069039 8 C 2.848016 3.177540 3.530152 3.982541 1.378735 9 H 3.506426 3.946476 4.243093 4.861324 2.121755 10 H 2.960378 3.520949 3.325676 4.158606 2.125066 11 C 2.414390 1.373817 3.358976 2.117639 2.221730 12 H 2.713913 2.120943 3.773103 3.048331 2.420511 13 H 3.376791 2.117166 4.220985 2.426160 2.705799 14 C 1.369852 2.414944 2.109984 3.355529 2.948415 15 H 2.116325 3.377035 2.418137 4.215557 3.717047 16 H 2.143795 2.759424 3.059740 3.815447 2.947968 6 7 8 9 10 6 H 0.000000 7 H 1.806463 0.000000 8 C 2.129875 2.132806 0.000000 9 H 2.442597 3.048274 1.070258 0.000000 10 H 3.039995 2.457283 1.071299 1.809057 0.000000 11 C 2.445246 2.504742 2.985340 3.589028 3.683728 12 H 2.377182 3.074561 2.930703 3.214715 3.811855 13 H 2.683837 2.725932 3.774850 4.397669 4.469570 14 C 3.624092 3.571118 2.209965 2.499051 2.485706 15 H 4.433435 4.322114 2.663789 2.759736 2.628378 16 H 3.313225 3.786192 2.369667 2.319180 3.011227 11 12 13 14 15 11 C 0.000000 12 H 1.070707 0.000000 13 H 1.074432 1.817944 0.000000 14 C 2.830645 2.645506 3.899774 0.000000 15 H 3.898324 3.684100 4.962847 1.074666 0.000000 16 H 2.690181 2.109668 3.727864 1.070932 1.796079 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 1.235363 -0.786337 -0.297337 2 6 0 1.346427 0.604175 -0.286038 3 1 0 1.729246 -1.326282 -1.084195 4 1 0 1.917537 1.069613 -1.066873 5 6 0 -1.455487 0.794084 -0.267695 6 1 0 -1.903869 1.422975 0.481489 7 1 0 -1.278247 1.273583 -1.206583 8 6 0 -1.602865 -0.574717 -0.193039 9 1 0 -2.139974 -1.003812 0.627231 10 1 0 -1.592303 -1.160748 -1.089777 11 6 0 0.540805 1.379730 0.511997 12 1 0 0.220787 1.011007 1.464911 13 1 0 0.575167 2.448790 0.410343 14 6 0 0.315885 -1.441763 0.478209 15 1 0 0.163346 -2.496429 0.339216 16 1 0 0.027542 -1.089721 1.447652 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4329211 3.6097771 2.3477823 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 227.2521138756 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= 5.81D-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\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\DA_TS_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998773 0.000729 -0.000794 0.049503 Ang= 5.68 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724183. 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) = -231.602603242 A.U. after 13 cycles NFock= 13 Conv=0.77D-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 0.000408530 0.001220658 -0.000034824 2 6 0.003739065 0.000838326 0.000117807 3 1 0.000432745 -0.000237644 0.000140062 4 1 -0.000552787 0.001070464 -0.000184236 5 6 0.005543606 0.002069954 -0.002214228 6 1 -0.000296059 -0.001635151 0.000753719 7 1 -0.000905979 -0.001058538 0.001096453 8 6 -0.006927507 0.004782489 0.001485736 9 1 0.002438928 -0.000463787 -0.000725637 10 1 -0.000429140 -0.000366145 -0.001116059 11 6 -0.006007241 -0.006412962 -0.001294417 12 1 0.000841185 0.001911662 0.001548599 13 1 0.002282081 0.000547532 0.000962842 14 6 0.002095463 -0.003752506 0.000561641 15 1 -0.000251199 -0.000338762 -0.000178139 16 1 -0.002411690 0.001824410 -0.000919318 ------------------------------------------------------------------- Cartesian Forces: Max 0.006927507 RMS 0.002358012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003912050 RMS 0.001035862 Search for a saddle point. Step number 24 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 15 17 20 21 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 --- -0.07162 0.00216 0.01419 0.01761 0.01933 Eigenvalues --- 0.02374 0.02642 0.03543 0.03795 0.04407 Eigenvalues --- 0.04479 0.05320 0.05667 0.05861 0.06160 Eigenvalues --- 0.06413 0.06845 0.07496 0.08069 0.09116 Eigenvalues --- 0.09368 0.10823 0.13240 0.14512 0.18105 Eigenvalues --- 0.18908 0.24126 0.26788 0.28457 0.28609 Eigenvalues --- 0.29399 0.29833 0.30066 0.31887 0.40039 Eigenvalues --- 0.40275 0.40568 0.40974 0.41714 0.48949 Eigenvalues --- 0.73542 2.05246 Eigenvectors required to have negative eigenvalues: R12 R9 D7 D12 D15 1 0.55844 0.54635 0.21537 -0.20637 -0.18979 D18 R3 D10 D19 A9 1 0.17013 -0.16794 0.15977 0.11171 -0.10252 RFO step: Lambda0=9.610217653D-07 Lambda=-1.06369433D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03007705 RMS(Int)= 0.00054043 Iteration 2 RMS(Cart)= 0.00067665 RMS(Int)= 0.00022715 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00022715 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63614 -0.00032 0.00000 -0.00019 -0.00021 2.63593 R2 2.03056 -0.00010 0.00000 -0.00004 -0.00004 2.03052 R3 2.58864 -0.00117 0.00000 0.00008 0.00005 2.58870 R4 2.02871 0.00068 0.00000 0.00185 0.00185 2.03055 R5 2.59614 -0.00326 0.00000 -0.00830 -0.00829 2.58784 R6 2.03339 -0.00158 0.00000 -0.00497 -0.00497 2.02842 R7 2.02019 0.00112 0.00000 0.00392 0.00392 2.02411 R8 2.60543 -0.00391 0.00000 -0.00163 -0.00161 2.60382 R9 4.19846 -0.00099 0.00000 -0.01828 -0.01825 4.18021 R10 2.02249 0.00257 0.00000 0.00780 0.00780 2.03029 R11 2.02446 -0.00015 0.00000 -0.00111 -0.00111 2.02335 R12 4.17623 0.00050 0.00000 0.00281 0.00279 4.17902 R13 2.02334 -0.00001 0.00000 0.00008 0.00008 2.02343 R14 2.03038 -0.00024 0.00000 -0.00036 -0.00036 2.03003 R15 2.03082 0.00023 0.00000 -0.00060 -0.00060 2.03022 R16 2.02377 -0.00028 0.00000 -0.00039 -0.00039 2.02337 A1 2.06034 0.00060 0.00000 0.00319 0.00308 2.06342 A2 2.12443 -0.00055 0.00000 -0.00357 -0.00345 2.12098 A3 2.07450 -0.00006 0.00000 0.00037 0.00033 2.07483 A4 2.05853 0.00079 0.00000 0.00397 0.00385 2.06238 A5 2.11850 0.00053 0.00000 0.00190 0.00205 2.12055 A6 2.08256 -0.00136 0.00000 -0.00560 -0.00567 2.07689 A7 2.00251 0.00052 0.00000 0.00783 0.00771 2.01022 A8 2.09209 0.00010 0.00000 -0.00025 -0.00024 2.09185 A9 1.54681 0.00153 0.00000 0.03185 0.03217 1.57898 A10 2.10665 -0.00070 0.00000 -0.01247 -0.01240 2.09425 A11 1.61182 0.00109 0.00000 -0.00226 -0.00221 1.60961 A12 1.91638 -0.00211 0.00000 -0.01420 -0.01496 1.90142 A13 2.08654 -0.00062 0.00000 0.00212 0.00217 2.08871 A14 2.09060 0.00054 0.00000 0.00632 0.00649 2.09709 A15 1.88930 0.00250 0.00000 0.01860 0.01786 1.90716 A16 2.01216 0.00012 0.00000 -0.00406 -0.00428 2.00788 A17 1.61644 -0.00115 0.00000 -0.02258 -0.02230 1.59415 A18 1.60187 -0.00158 0.00000 -0.00792 -0.00771 1.59416 A19 1.74593 0.00120 0.00000 0.02419 0.02379 1.76972 A20 2.09191 0.00098 0.00000 0.01734 0.01757 2.10948 A21 2.08058 0.00089 0.00000 0.01415 0.01420 2.09478 A22 1.52378 -0.00117 0.00000 -0.02566 -0.02594 1.49783 A23 1.83156 -0.00179 0.00000 -0.02656 -0.02635 1.80520 A24 2.02241 -0.00115 0.00000 -0.02024 -0.02098 2.00143 A25 1.79578 -0.00116 0.00000 -0.01757 -0.01800 1.77778 A26 2.08473 0.00040 0.00000 0.00599 0.00597 2.09070 A27 2.13642 -0.00159 0.00000 -0.02472 -0.02456 2.11186 A28 1.79519 0.00101 0.00000 0.00771 0.00811 1.80330 A29 1.48290 0.00055 0.00000 0.01486 0.01458 1.49748 A30 1.98392 0.00103 0.00000 0.01692 0.01682 2.00074 D1 0.00394 -0.00054 0.00000 -0.00983 -0.00985 -0.00591 D2 2.91224 -0.00089 0.00000 -0.00928 -0.00952 2.90272 D3 -2.90168 -0.00051 0.00000 -0.00989 -0.00970 -2.91138 D4 0.00662 -0.00086 0.00000 -0.00934 -0.00937 -0.00275 D5 1.01599 -0.00069 0.00000 0.00636 0.00595 1.02195 D6 2.98887 -0.00006 0.00000 0.00643 0.00613 2.99499 D7 -0.59343 -0.00021 0.00000 0.00595 0.00571 -0.58772 D8 -1.88778 -0.00075 0.00000 0.00594 0.00575 -1.88202 D9 0.08510 -0.00012 0.00000 0.00600 0.00592 0.09102 D10 2.78599 -0.00027 0.00000 0.00553 0.00551 2.79150 D11 -1.03681 -0.00024 0.00000 0.00682 0.00731 -1.02951 D12 0.58054 -0.00071 0.00000 -0.00559 -0.00540 0.57514 D13 -3.01791 0.00074 0.00000 0.01661 0.01682 -3.00109 D14 1.86834 -0.00031 0.00000 0.00865 0.00889 1.87724 D15 -2.79749 -0.00078 0.00000 -0.00376 -0.00381 -2.80130 D16 -0.11276 0.00067 0.00000 0.01843 0.01841 -0.09435 D17 -0.03045 -0.00012 0.00000 0.02126 0.02126 -0.00918 D18 2.63817 0.00000 0.00000 0.03051 0.03065 2.66882 D19 -1.84584 -0.00005 0.00000 0.03599 0.03615 -1.80969 D20 -2.72607 -0.00004 0.00000 0.03187 0.03176 -2.69431 D21 -0.05745 0.00008 0.00000 0.04112 0.04115 -0.01630 D22 1.74173 0.00003 0.00000 0.04659 0.04665 1.78837 D23 1.71866 0.00045 0.00000 0.05159 0.05144 1.77009 D24 -1.89591 0.00057 0.00000 0.06084 0.06082 -1.83509 D25 -0.09674 0.00052 0.00000 0.06632 0.06632 -0.03042 D26 3.08650 -0.00014 0.00000 -0.04972 -0.04963 3.03687 D27 0.99463 -0.00099 0.00000 -0.06396 -0.06372 0.93090 D28 -1.03135 0.00067 0.00000 -0.03383 -0.03415 -1.06550 D29 -1.19474 0.00042 0.00000 -0.04078 -0.04063 -1.23537 D30 2.99657 -0.00042 0.00000 -0.05501 -0.05472 2.94185 D31 0.97059 0.00123 0.00000 -0.02489 -0.02515 0.94544 D32 0.96790 -0.00046 0.00000 -0.05971 -0.05940 0.90850 D33 -1.12397 -0.00131 0.00000 -0.07394 -0.07349 -1.19746 D34 3.13324 0.00035 0.00000 -0.04382 -0.04391 3.08932 D35 -0.79654 -0.00006 0.00000 -0.05724 -0.05749 -0.85402 D36 -2.97326 -0.00044 0.00000 -0.05961 -0.05976 -3.03302 D37 1.33494 -0.00162 0.00000 -0.08011 -0.08033 1.25460 D38 -2.93173 0.00044 0.00000 -0.05496 -0.05496 -2.98668 D39 1.17473 0.00006 0.00000 -0.05734 -0.05723 1.11750 D40 -0.80026 -0.00111 0.00000 -0.07784 -0.07780 -0.87806 D41 1.33701 0.00049 0.00000 -0.04910 -0.04924 1.28776 D42 -0.83971 0.00011 0.00000 -0.05148 -0.05152 -0.89123 D43 -2.81470 -0.00106 0.00000 -0.07198 -0.07209 -2.88680 Item Value Threshold Converged? Maximum Force 0.003912 0.000450 NO RMS Force 0.001036 0.000300 NO Maximum Displacement 0.127304 0.001800 NO RMS Displacement 0.030048 0.001200 NO Predicted change in Energy=-5.770490D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.276232 -0.012192 -0.362915 2 6 0 -0.191663 1.301848 -0.370173 3 1 0 -0.433811 -0.803594 -0.207740 4 1 0 -1.243630 1.466466 -0.225718 5 6 0 1.668106 1.965914 1.646296 6 1 0 2.334607 2.790986 1.481339 7 1 0 0.782941 2.199329 2.202432 8 6 0 2.156313 0.677451 1.637554 9 1 0 3.201420 0.505869 1.456953 10 1 0 1.661358 -0.089068 2.197812 11 6 0 0.664902 2.366839 -0.284018 12 1 0 1.644627 2.319916 -0.713487 13 1 0 0.276122 3.360736 -0.161463 14 6 0 1.613363 -0.295872 -0.272502 15 1 0 1.935312 -1.311329 -0.133164 16 1 0 2.344846 0.347187 -0.717313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394877 0.000000 3 H 1.074503 2.125537 0.000000 4 H 2.124908 1.074523 2.410249 0.000000 5 C 3.144383 2.822387 3.940264 3.497441 0.000000 6 H 3.936494 3.468093 4.841294 4.179973 1.073395 7 H 3.424702 2.893721 4.038188 3.246535 1.071115 8 C 2.830581 3.151799 3.508183 3.956507 1.377883 9 H 3.483824 3.935096 4.207231 4.848979 2.125708 10 H 2.912354 3.458740 3.269092 4.090494 2.127714 11 C 2.411862 1.369427 3.356282 2.111057 2.212073 12 H 2.726561 2.127508 3.785763 3.050955 2.386303 13 H 3.378939 2.121651 4.224665 2.429411 2.674161 14 C 1.369879 2.412544 2.110189 3.357147 2.966557 15 H 2.119691 3.377705 2.424067 4.222604 3.738743 16 H 2.129299 2.732355 3.050393 3.790990 2.943620 6 7 8 9 10 6 H 0.000000 7 H 1.810442 0.000000 8 C 2.126787 2.126347 0.000000 9 H 2.444120 3.045093 1.074386 0.000000 10 H 3.043240 2.451203 1.070710 1.809589 0.000000 11 C 2.466637 2.494880 2.961550 3.595568 3.630962 12 H 2.348454 3.042964 2.913230 3.228804 3.778776 13 H 2.694582 2.682114 3.737861 4.396238 4.402977 14 C 3.622823 3.611223 2.211440 2.481073 2.479420 15 H 4.426629 4.371234 2.671990 2.726483 2.646209 16 H 3.287298 3.794060 2.385376 2.342291 3.025794 11 12 13 14 15 11 C 0.000000 12 H 1.070751 0.000000 13 H 1.074244 1.805780 0.000000 14 C 2.826613 2.652884 3.895039 0.000000 15 H 3.894306 3.688796 4.958015 1.074346 0.000000 16 H 2.662508 2.093318 3.697305 1.070724 1.805444 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 1.293141 -0.698138 -0.293700 2 6 0 1.295883 0.696718 -0.286639 3 1 0 1.824679 -1.203385 -1.079034 4 1 0 1.834341 1.206799 -1.064123 5 6 0 -1.526153 0.693293 -0.242243 6 1 0 -2.030217 1.244937 0.528332 7 1 0 -1.410386 1.211694 -1.172375 8 6 0 -1.536399 -0.684341 -0.218161 9 1 0 -2.042571 -1.198651 0.577816 10 1 0 -1.443832 -1.238904 -1.129377 11 6 0 0.430726 1.409949 0.499578 12 1 0 0.118437 1.035125 1.452726 13 1 0 0.362517 2.476711 0.392962 14 6 0 0.427264 -1.416638 0.487699 15 1 0 0.353816 -2.481206 0.363128 16 1 0 0.126436 -1.058176 1.450744 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4412590 3.6193783 2.3510832 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 227.4482782760 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= 5.72D-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\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\DA_TS_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999262 -0.001227 0.000623 -0.038390 Ang= -4.40 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724156. 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) = -231.603178265 A.U. after 11 cycles NFock= 11 Conv=0.95D-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 0.000397883 0.000215926 0.000304415 2 6 -0.000165850 -0.000357676 -0.000100827 3 1 0.000006520 0.000001048 -0.000094957 4 1 0.000071829 0.000236597 -0.000004909 5 6 0.000734399 -0.002443610 -0.000076072 6 1 0.000296611 0.000006599 0.000058671 7 1 0.000146666 -0.000108338 -0.000196807 8 6 -0.000250940 0.002170003 0.000418349 9 1 -0.000402622 0.000156308 -0.000022785 10 1 -0.000398397 0.000252908 0.000053882 11 6 -0.000094747 0.000069827 0.000103112 12 1 -0.000078855 0.000006566 -0.000083346 13 1 -0.000066753 0.000002593 -0.000001340 14 6 -0.000230151 -0.000520809 -0.000289236 15 1 0.000220060 0.000044586 -0.000068895 16 1 -0.000185655 0.000267471 0.000000744 ------------------------------------------------------------------- Cartesian Forces: Max 0.002443610 RMS 0.000524086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002587698 RMS 0.000301608 Search for a saddle point. Step number 25 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 16 17 20 21 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 --- -0.06724 0.00174 0.01428 0.01688 0.02056 Eigenvalues --- 0.02434 0.02814 0.03598 0.03802 0.04389 Eigenvalues --- 0.04490 0.05340 0.05711 0.05870 0.06190 Eigenvalues --- 0.06416 0.06842 0.07492 0.08165 0.09079 Eigenvalues --- 0.09452 0.10837 0.12986 0.14711 0.18141 Eigenvalues --- 0.18679 0.24132 0.26814 0.28458 0.28607 Eigenvalues --- 0.29379 0.29834 0.30067 0.31733 0.40021 Eigenvalues --- 0.40239 0.40338 0.40969 0.41508 0.49038 Eigenvalues --- 0.73540 2.00854 Eigenvectors required to have negative eigenvalues: R12 R9 D7 D12 R3 1 0.56175 0.53548 0.23207 -0.21236 -0.16643 D18 D15 D10 D16 D3 1 0.16514 -0.13885 0.12584 0.12290 -0.12155 RFO step: Lambda0=4.028954644D-08 Lambda=-7.30747219D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02030483 RMS(Int)= 0.00022034 Iteration 2 RMS(Cart)= 0.00027841 RMS(Int)= 0.00007034 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63593 -0.00014 0.00000 -0.00024 -0.00019 2.63575 R2 2.03052 -0.00002 0.00000 0.00022 0.00022 2.03074 R3 2.58870 -0.00023 0.00000 -0.00067 -0.00064 2.58806 R4 2.03055 -0.00003 0.00000 -0.00001 -0.00001 2.03054 R5 2.58784 -0.00012 0.00000 0.00067 0.00070 2.58854 R6 2.02842 0.00018 0.00000 0.00166 0.00166 2.03008 R7 2.02411 -0.00025 0.00000 -0.00147 -0.00147 2.02264 R8 2.60382 -0.00259 0.00000 -0.00114 -0.00119 2.60263 R9 4.18021 0.00010 0.00000 0.00508 0.00507 4.18528 R10 2.03029 -0.00041 0.00000 -0.00289 -0.00289 2.02741 R11 2.02335 0.00003 0.00000 0.00051 0.00051 2.02386 R12 4.17902 0.00029 0.00000 -0.00004 -0.00007 4.17895 R13 2.02343 -0.00004 0.00000 -0.00006 -0.00006 2.02336 R14 2.03003 0.00003 0.00000 0.00012 0.00012 2.03015 R15 2.03022 0.00001 0.00000 -0.00013 -0.00013 2.03009 R16 2.02337 0.00003 0.00000 0.00020 0.00020 2.02357 A1 2.06342 -0.00003 0.00000 0.00068 0.00069 2.06411 A2 2.12098 0.00005 0.00000 0.00080 0.00074 2.12172 A3 2.07483 -0.00003 0.00000 -0.00044 -0.00042 2.07441 A4 2.06238 0.00032 0.00000 0.00293 0.00295 2.06533 A5 2.12055 -0.00021 0.00000 -0.00004 -0.00009 2.12046 A6 2.07689 -0.00013 0.00000 -0.00207 -0.00205 2.07484 A7 2.01022 0.00010 0.00000 -0.00104 -0.00103 2.00920 A8 2.09185 -0.00016 0.00000 -0.00222 -0.00224 2.08961 A9 1.57898 0.00002 0.00000 0.00995 0.01009 1.58907 A10 2.09425 0.00001 0.00000 0.00199 0.00201 2.09626 A11 1.60961 -0.00021 0.00000 -0.01225 -0.01211 1.59750 A12 1.90142 0.00032 0.00000 0.00486 0.00452 1.90594 A13 2.08871 -0.00013 0.00000 0.00150 0.00151 2.09022 A14 2.09709 -0.00010 0.00000 -0.00447 -0.00444 2.09264 A15 1.90716 0.00014 0.00000 -0.00368 -0.00402 1.90314 A16 2.00788 0.00020 0.00000 0.00376 0.00376 2.01164 A17 1.59415 -0.00007 0.00000 -0.00680 -0.00667 1.58748 A18 1.59416 0.00001 0.00000 0.00957 0.00972 1.60388 A19 1.76972 -0.00013 0.00000 0.00318 0.00304 1.77276 A20 2.10948 -0.00002 0.00000 -0.00092 -0.00093 2.10854 A21 2.09478 -0.00001 0.00000 -0.00080 -0.00077 2.09401 A22 1.49783 0.00004 0.00000 0.00073 0.00075 1.49858 A23 1.80520 0.00014 0.00000 -0.00094 -0.00086 1.80435 A24 2.00143 0.00001 0.00000 0.00044 0.00043 2.00186 A25 1.77778 -0.00021 0.00000 -0.00583 -0.00596 1.77182 A26 2.09070 0.00008 0.00000 0.00263 0.00267 2.09337 A27 2.11186 -0.00006 0.00000 -0.00305 -0.00306 2.10879 A28 1.80330 0.00012 0.00000 0.00206 0.00215 1.80545 A29 1.49748 -0.00001 0.00000 0.00166 0.00166 1.49914 A30 2.00074 0.00002 0.00000 0.00129 0.00128 2.00202 D1 -0.00591 0.00009 0.00000 0.00705 0.00705 0.00114 D2 2.90272 0.00000 0.00000 0.01084 0.01081 2.91353 D3 -2.91138 0.00010 0.00000 0.00208 0.00210 -2.90927 D4 -0.00275 0.00001 0.00000 0.00587 0.00586 0.00311 D5 1.02195 -0.00010 0.00000 0.00599 0.00591 1.02786 D6 2.99499 -0.00006 0.00000 0.00566 0.00560 3.00060 D7 -0.58772 0.00006 0.00000 0.00828 0.00826 -0.57946 D8 -1.88202 -0.00009 0.00000 0.00084 0.00079 -1.88123 D9 0.09102 -0.00005 0.00000 0.00050 0.00048 0.09151 D10 2.79150 0.00006 0.00000 0.00312 0.00314 2.79464 D11 -1.02951 0.00013 0.00000 0.00383 0.00391 -1.02560 D12 0.57514 0.00009 0.00000 0.00641 0.00642 0.58156 D13 -3.00109 0.00005 0.00000 0.00311 0.00316 -2.99793 D14 1.87724 0.00009 0.00000 0.00830 0.00834 1.88557 D15 -2.80130 0.00006 0.00000 0.01088 0.01085 -2.79045 D16 -0.09435 0.00002 0.00000 0.00758 0.00759 -0.08676 D17 -0.00918 -0.00011 0.00000 0.01721 0.01722 0.00803 D18 2.66882 -0.00011 0.00000 0.02011 0.02020 2.68902 D19 -1.80969 -0.00006 0.00000 0.02744 0.02749 -1.78220 D20 -2.69431 0.00000 0.00000 0.02066 0.02057 -2.67373 D21 -0.01630 0.00000 0.00000 0.02356 0.02356 0.00726 D22 1.78837 0.00006 0.00000 0.03089 0.03085 1.81922 D23 1.77009 0.00005 0.00000 0.03177 0.03173 1.80182 D24 -1.83509 0.00004 0.00000 0.03467 0.03471 -1.80038 D25 -0.03042 0.00010 0.00000 0.04200 0.04200 0.01158 D26 3.03687 -0.00007 0.00000 -0.03396 -0.03394 3.00293 D27 0.93090 -0.00005 0.00000 -0.03327 -0.03324 0.89767 D28 -1.06550 -0.00008 0.00000 -0.03386 -0.03383 -1.09933 D29 -1.23537 0.00003 0.00000 -0.03487 -0.03490 -1.27027 D30 2.94185 0.00004 0.00000 -0.03419 -0.03420 2.90765 D31 0.94544 0.00001 0.00000 -0.03478 -0.03479 0.91065 D32 0.90850 0.00003 0.00000 -0.03672 -0.03676 0.87174 D33 -1.19746 0.00004 0.00000 -0.03603 -0.03606 -1.23352 D34 3.08932 0.00001 0.00000 -0.03662 -0.03665 3.05267 D35 -0.85402 -0.00012 0.00000 -0.03790 -0.03786 -0.89189 D36 -3.03302 -0.00017 0.00000 -0.03916 -0.03914 -3.07216 D37 1.25460 -0.00020 0.00000 -0.04092 -0.04089 1.21371 D38 -2.98668 0.00001 0.00000 -0.03571 -0.03571 -3.02240 D39 1.11750 -0.00004 0.00000 -0.03697 -0.03699 1.08051 D40 -0.87806 -0.00006 0.00000 -0.03873 -0.03875 -0.91680 D41 1.28776 -0.00019 0.00000 -0.03957 -0.03955 1.24822 D42 -0.89123 -0.00024 0.00000 -0.04083 -0.04082 -0.93206 D43 -2.88680 -0.00026 0.00000 -0.04259 -0.04258 -2.92937 Item Value Threshold Converged? Maximum Force 0.002588 0.000450 NO RMS Force 0.000302 0.000300 NO Maximum Displacement 0.077633 0.001800 NO RMS Displacement 0.020302 0.001200 NO Predicted change in Energy=-3.768856D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.282648 -0.014969 -0.364283 2 6 0 -0.195037 1.295458 -0.365066 3 1 0 -0.421568 -0.813225 -0.217054 4 1 0 -1.247378 1.454752 -0.217455 5 6 0 1.683248 1.968802 1.639245 6 1 0 2.368981 2.776503 1.461902 7 1 0 0.807197 2.230453 2.195748 8 6 0 2.143884 0.670885 1.645894 9 1 0 3.185737 0.474705 1.481339 10 1 0 1.620276 -0.078583 2.203685 11 6 0 0.654402 2.366797 -0.281229 12 1 0 1.629384 2.329468 -0.722195 13 1 0 0.258413 3.356884 -0.150633 14 6 0 1.621391 -0.289979 -0.276098 15 1 0 1.953200 -1.303540 -0.146977 16 1 0 2.346268 0.366075 -0.712929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394777 0.000000 3 H 1.074620 2.125975 0.000000 4 H 2.126645 1.074516 2.413645 0.000000 5 C 3.148199 2.828182 3.951681 3.507158 0.000000 6 H 3.934470 3.479295 4.846876 4.200633 1.074272 7 H 3.445407 2.904558 4.073752 3.262903 1.070337 8 C 2.824077 3.147159 3.500672 3.948060 1.377251 9 H 3.474771 3.938589 4.189983 4.847567 2.124790 10 H 2.896162 3.432467 3.250970 4.054192 2.124699 11 C 2.412034 1.369796 3.357733 2.110133 2.214757 12 H 2.727304 2.127259 3.786568 3.048877 2.389431 13 H 3.378702 2.121574 4.225707 2.426928 2.675928 14 C 1.369540 2.412662 2.109728 3.358178 2.962171 15 H 2.120939 3.378946 2.425869 4.225735 3.737872 16 H 2.127270 2.728185 3.049189 3.787480 2.922508 6 7 8 9 10 6 H 0.000000 7 H 1.809936 0.000000 8 C 2.125594 2.126341 0.000000 9 H 2.442486 3.041461 1.072857 0.000000 10 H 3.043405 2.448021 1.070980 1.810685 0.000000 11 C 2.479142 2.485428 2.967909 3.618607 3.617678 12 H 2.348856 3.033181 2.936572 3.273827 3.789402 13 H 2.718752 2.659984 3.741271 4.420353 4.381771 14 C 3.603172 3.622915 2.211405 2.473966 2.488777 15 H 4.405464 4.392128 2.673780 2.707899 2.671510 16 H 3.246624 3.782201 2.387031 2.351877 3.038325 11 12 13 14 15 11 C 0.000000 12 H 1.070717 0.000000 13 H 1.074307 1.806053 0.000000 14 C 2.827288 2.657174 3.895262 0.000000 15 H 3.895674 3.692490 4.959019 1.074278 0.000000 16 H 2.655497 2.090197 3.690563 1.070829 1.806216 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 1.289869 -0.703976 -0.289282 2 6 0 1.297352 0.690775 -0.293328 3 1 0 1.824148 -1.217991 -1.067193 4 1 0 1.835804 1.195616 -1.074218 5 6 0 -1.530017 0.694359 -0.225604 6 1 0 -2.032649 1.223455 0.562736 7 1 0 -1.426126 1.236699 -1.142499 8 6 0 -1.533590 -0.682860 -0.234165 9 1 0 -2.044428 -1.218916 0.542179 10 1 0 -1.425506 -1.211264 -1.159425 11 6 0 0.438195 1.413259 0.491662 12 1 0 0.134513 1.048929 1.451597 13 1 0 0.371431 2.479054 0.374359 14 6 0 0.421412 -1.413974 0.496417 15 1 0 0.346820 -2.479892 0.385375 16 1 0 0.116670 -1.041192 1.452890 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4401783 3.6184910 2.3507798 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 227.4403596681 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= 5.70D-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\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\DA_TS_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000338 -0.000161 0.001023 Ang= 0.12 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724156. 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) = -231.603200744 A.U. after 11 cycles NFock= 11 Conv=0.43D-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 -0.000245719 -0.000459684 -0.000093954 2 6 0.000265231 0.000597461 -0.000211486 3 1 0.000001919 0.000128869 0.000107973 4 1 0.000042360 -0.000181687 0.000178979 5 6 0.001429241 -0.001406070 0.000026432 6 1 -0.000177170 -0.000313439 0.000049103 7 1 -0.000364384 -0.000187660 0.000072241 8 6 -0.001484301 0.002298910 0.000472465 9 1 0.000553860 -0.000184619 -0.000272193 10 1 0.000159662 0.000013354 -0.000115552 11 6 -0.000328805 -0.000316153 -0.000179468 12 1 0.000156848 -0.000007798 0.000223593 13 1 0.000028344 -0.000019251 -0.000077973 14 6 -0.000154063 0.000059100 -0.000324747 15 1 0.000061584 0.000025999 -0.000005180 16 1 0.000055394 -0.000047333 0.000149767 ------------------------------------------------------------------- Cartesian Forces: Max 0.002298910 RMS 0.000536691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002042113 RMS 0.000252850 Search for a saddle point. Step number 26 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 16 17 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 --- -0.06936 0.00222 0.01601 0.01620 0.02060 Eigenvalues --- 0.02421 0.02754 0.03597 0.03821 0.04346 Eigenvalues --- 0.04524 0.05343 0.05718 0.05923 0.06248 Eigenvalues --- 0.06413 0.06840 0.07495 0.08207 0.09073 Eigenvalues --- 0.09489 0.10859 0.12778 0.14804 0.18162 Eigenvalues --- 0.18373 0.24139 0.26833 0.28455 0.28607 Eigenvalues --- 0.29319 0.29835 0.30061 0.31421 0.40044 Eigenvalues --- 0.40263 0.40438 0.40978 0.41606 0.49472 Eigenvalues --- 0.73414 1.95043 Eigenvectors required to have negative eigenvalues: R9 R12 D7 D12 D15 1 0.56080 0.53270 0.22265 -0.22002 -0.17040 R3 D18 D10 D16 A22 1 -0.15776 0.14281 0.13886 0.11386 -0.10759 RFO step: Lambda0=1.233942351D-06 Lambda=-1.57043237D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00416882 RMS(Int)= 0.00000990 Iteration 2 RMS(Cart)= 0.00001208 RMS(Int)= 0.00000241 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63575 -0.00004 0.00000 0.00015 0.00015 2.63590 R2 2.03074 -0.00008 0.00000 -0.00026 -0.00026 2.03048 R3 2.58806 -0.00006 0.00000 0.00060 0.00060 2.58865 R4 2.03054 -0.00004 0.00000 -0.00004 -0.00004 2.03050 R5 2.58854 -0.00033 0.00000 -0.00110 -0.00110 2.58744 R6 2.03008 -0.00036 0.00000 -0.00122 -0.00122 2.02886 R7 2.02264 0.00029 0.00000 0.00109 0.00109 2.02373 R8 2.60263 -0.00204 0.00000 -0.00137 -0.00138 2.60125 R9 4.18528 0.00013 0.00000 -0.00459 -0.00459 4.18069 R10 2.02741 0.00061 0.00000 0.00220 0.00220 2.02961 R11 2.02386 -0.00015 0.00000 -0.00049 -0.00049 2.02337 R12 4.17895 0.00023 0.00000 -0.00281 -0.00281 4.17614 R13 2.02336 0.00005 0.00000 0.00010 0.00010 2.02346 R14 2.03015 -0.00004 0.00000 -0.00008 -0.00008 2.03006 R15 2.03009 -0.00001 0.00000 -0.00002 -0.00002 2.03007 R16 2.02357 -0.00005 0.00000 -0.00011 -0.00011 2.02347 A1 2.06411 0.00007 0.00000 -0.00056 -0.00056 2.06355 A2 2.12172 -0.00033 0.00000 -0.00113 -0.00113 2.12059 A3 2.07441 0.00024 0.00000 0.00105 0.00105 2.07546 A4 2.06533 -0.00018 0.00000 -0.00256 -0.00256 2.06276 A5 2.12046 0.00004 0.00000 0.00085 0.00085 2.12131 A6 2.07484 0.00012 0.00000 0.00095 0.00095 2.07579 A7 2.00920 0.00011 0.00000 0.00146 0.00145 2.01065 A8 2.08961 -0.00003 0.00000 -0.00023 -0.00023 2.08938 A9 1.58907 -0.00002 0.00000 -0.00011 -0.00011 1.58896 A10 2.09626 -0.00008 0.00000 -0.00151 -0.00151 2.09475 A11 1.59750 0.00002 0.00000 0.00317 0.00318 1.60067 A12 1.90594 0.00000 0.00000 -0.00198 -0.00199 1.90395 A13 2.09022 -0.00003 0.00000 -0.00082 -0.00082 2.08940 A14 2.09264 0.00009 0.00000 0.00209 0.00209 2.09473 A15 1.90314 0.00026 0.00000 0.00282 0.00281 1.90595 A16 2.01164 -0.00004 0.00000 -0.00195 -0.00195 2.00968 A17 1.58748 -0.00017 0.00000 0.00026 0.00027 1.58775 A18 1.60388 -0.00017 0.00000 -0.00205 -0.00205 1.60183 A19 1.77276 0.00007 0.00000 0.00055 0.00055 1.77331 A20 2.10854 0.00013 0.00000 0.00069 0.00069 2.10923 A21 2.09401 -0.00008 0.00000 -0.00102 -0.00102 2.09299 A22 1.49858 -0.00020 0.00000 -0.00151 -0.00151 1.49708 A23 1.80435 0.00003 0.00000 0.00101 0.00102 1.80536 A24 2.00186 -0.00001 0.00000 0.00035 0.00035 2.00221 A25 1.77182 0.00000 0.00000 0.00078 0.00078 1.77260 A26 2.09337 -0.00002 0.00000 0.00055 0.00055 2.09393 A27 2.10879 0.00010 0.00000 0.00107 0.00107 2.10986 A28 1.80545 0.00004 0.00000 -0.00219 -0.00219 1.80326 A29 1.49914 -0.00013 0.00000 -0.00024 -0.00024 1.49891 A30 2.00202 -0.00004 0.00000 -0.00097 -0.00098 2.00104 D1 0.00114 -0.00004 0.00000 -0.00120 -0.00120 -0.00006 D2 2.91353 -0.00014 0.00000 -0.00488 -0.00488 2.90865 D3 -2.90927 0.00003 0.00000 0.00185 0.00185 -2.90742 D4 0.00311 -0.00007 0.00000 -0.00183 -0.00183 0.00129 D5 1.02786 -0.00013 0.00000 -0.00200 -0.00200 1.02585 D6 3.00060 -0.00009 0.00000 -0.00391 -0.00392 2.99668 D7 -0.57946 0.00000 0.00000 -0.00244 -0.00244 -0.58189 D8 -1.88123 -0.00004 0.00000 0.00127 0.00127 -1.87996 D9 0.09151 0.00001 0.00000 -0.00064 -0.00064 0.09087 D10 2.79464 0.00010 0.00000 0.00084 0.00084 2.79548 D11 -1.02560 0.00010 0.00000 -0.00007 -0.00007 -1.02567 D12 0.58156 -0.00007 0.00000 -0.00137 -0.00137 0.58019 D13 -2.99793 0.00004 0.00000 -0.00125 -0.00125 -2.99918 D14 1.88557 -0.00004 0.00000 -0.00422 -0.00423 1.88135 D15 -2.79045 -0.00021 0.00000 -0.00552 -0.00553 -2.79597 D16 -0.08676 -0.00010 0.00000 -0.00540 -0.00540 -0.09216 D17 0.00803 -0.00005 0.00000 -0.00380 -0.00380 0.00424 D18 2.68902 -0.00001 0.00000 -0.00597 -0.00597 2.68305 D19 -1.78220 0.00000 0.00000 -0.00560 -0.00560 -1.78780 D20 -2.67373 -0.00010 0.00000 -0.00347 -0.00348 -2.67721 D21 0.00726 -0.00005 0.00000 -0.00565 -0.00565 0.00161 D22 1.81922 -0.00005 0.00000 -0.00528 -0.00528 1.81394 D23 1.80182 -0.00008 0.00000 -0.00537 -0.00537 1.79645 D24 -1.80038 -0.00004 0.00000 -0.00754 -0.00754 -1.80792 D25 0.01158 -0.00003 0.00000 -0.00717 -0.00717 0.00441 D26 3.00293 0.00004 0.00000 0.00503 0.00503 3.00796 D27 0.89767 -0.00005 0.00000 0.00460 0.00460 0.90227 D28 -1.09933 0.00000 0.00000 0.00456 0.00456 -1.09477 D29 -1.27027 0.00015 0.00000 0.00659 0.00659 -1.26369 D30 2.90765 0.00006 0.00000 0.00616 0.00616 2.91381 D31 0.91065 0.00011 0.00000 0.00612 0.00612 0.91677 D32 0.87174 0.00007 0.00000 0.00581 0.00581 0.87755 D33 -1.23352 -0.00002 0.00000 0.00538 0.00538 -1.22815 D34 3.05267 0.00003 0.00000 0.00534 0.00533 3.05800 D35 -0.89189 -0.00009 0.00000 0.00668 0.00668 -0.88521 D36 -3.07216 -0.00009 0.00000 0.00663 0.00664 -3.06553 D37 1.21371 -0.00002 0.00000 0.00775 0.00776 1.22146 D38 -3.02240 -0.00005 0.00000 0.00679 0.00679 -3.01561 D39 1.08051 -0.00005 0.00000 0.00675 0.00675 1.08726 D40 -0.91680 0.00003 0.00000 0.00787 0.00787 -0.90894 D41 1.24822 0.00000 0.00000 0.00880 0.00880 1.25702 D42 -0.93206 0.00000 0.00000 0.00876 0.00876 -0.92330 D43 -2.92937 0.00007 0.00000 0.00988 0.00988 -2.91949 Item Value Threshold Converged? Maximum Force 0.002042 0.000450 NO RMS Force 0.000253 0.000300 YES Maximum Displacement 0.013408 0.001800 NO RMS Displacement 0.004169 0.001200 NO Predicted change in Energy=-7.246815D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.281216 -0.014717 -0.364767 2 6 0 -0.193529 1.296862 -0.366653 3 1 0 -0.424823 -0.810623 -0.214566 4 1 0 -1.245697 1.456004 -0.217818 5 6 0 1.680114 1.968755 1.639756 6 1 0 2.363312 2.778513 1.465950 7 1 0 0.802241 2.224484 2.197250 8 6 0 2.144499 0.672934 1.642490 9 1 0 3.187807 0.480960 1.474622 10 1 0 1.627371 -0.080247 2.200825 11 6 0 0.656868 2.366550 -0.280952 12 1 0 1.633461 2.328040 -0.718361 13 1 0 0.260928 3.356889 -0.152499 14 6 0 1.619903 -0.291244 -0.275554 15 1 0 1.950894 -1.304472 -0.141893 16 1 0 2.346479 0.361797 -0.713936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394857 0.000000 3 H 1.074486 2.125588 0.000000 4 H 2.125106 1.074493 2.410694 0.000000 5 C 3.147887 2.826244 3.948951 3.503407 0.000000 6 H 3.935579 3.477234 4.845589 4.196313 1.073628 7 H 3.442299 2.902695 4.066255 3.258399 1.070914 8 C 2.823786 3.145206 3.500145 3.945551 1.376523 9 H 3.475244 3.935660 4.191974 4.844689 2.124604 10 H 2.898050 3.435703 3.252548 4.057637 2.125086 11 C 2.412171 1.369215 3.356917 2.110173 2.212327 12 H 2.728022 2.127185 3.787024 3.049678 2.385787 13 H 3.378342 2.120401 4.224010 2.426426 2.674543 14 C 1.369857 2.412243 2.110540 3.356765 2.963045 15 H 2.121548 3.378759 2.427592 4.224238 3.736524 16 H 2.128143 2.728844 3.050255 3.787763 2.926811 6 7 8 9 10 6 H 0.000000 7 H 1.810715 0.000000 8 C 2.124267 2.125259 0.000000 9 H 2.441028 3.041873 1.074023 0.000000 10 H 3.042065 2.447987 1.070720 1.810327 0.000000 11 C 2.476556 2.486524 2.963276 3.611528 3.617721 12 H 2.346662 3.033552 2.928166 3.261422 3.784380 13 H 2.715495 2.663960 3.738106 4.414194 4.383971 14 C 3.606785 3.621080 2.209917 2.473406 2.485363 15 H 4.407496 4.386859 2.670513 2.707553 2.663029 16 H 3.254643 3.785403 2.385444 2.347726 3.034527 11 12 13 14 15 11 C 0.000000 12 H 1.070768 0.000000 13 H 1.074263 1.806260 0.000000 14 C 2.826894 2.656485 3.894975 0.000000 15 H 3.894900 3.691643 4.958264 1.074268 0.000000 16 H 2.657309 2.091537 3.692602 1.070773 1.805595 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 1.293673 -0.698196 -0.289828 2 6 0 1.294041 0.696660 -0.290761 3 1 0 1.828732 -1.207147 -1.070342 4 1 0 1.829643 1.203546 -1.072255 5 6 0 -1.531511 0.688811 -0.228720 6 1 0 -2.037924 1.218587 0.555855 7 1 0 -1.427771 1.226663 -1.148943 8 6 0 -1.529493 -0.687707 -0.231576 9 1 0 -2.037842 -1.222431 0.548922 10 1 0 -1.422717 -1.221313 -1.153696 11 6 0 0.430135 1.413683 0.493009 12 1 0 0.124369 1.046398 1.451212 13 1 0 0.360477 2.479423 0.377308 14 6 0 0.427595 -1.413210 0.494501 15 1 0 0.354579 -2.478837 0.379790 16 1 0 0.121812 -1.045136 1.452402 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4423046 3.6221268 2.3524754 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 227.5017632595 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= 5.71D-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\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\DA_TS_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000176 0.000205 -0.002090 Ang= -0.24 deg. Keep R1 ints in memory in canonical form, NReq=4724156. 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) = -231.603206464 A.U. after 10 cycles NFock= 10 Conv=0.78D-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 0.000217126 0.000020408 0.000062269 2 6 -0.000298901 -0.000428834 -0.000067388 3 1 0.000035240 -0.000017454 0.000011402 4 1 0.000007078 0.000094782 -0.000009965 5 6 0.000340695 -0.001173387 0.000243934 6 1 0.000002790 0.000104768 -0.000015204 7 1 0.000030772 -0.000072409 -0.000143193 8 6 0.000085040 0.001126987 0.000338024 9 1 -0.000200086 0.000007568 -0.000072114 10 1 -0.000106834 0.000022391 0.000017921 11 6 0.000058796 0.000221743 -0.000148831 12 1 -0.000012434 0.000031564 0.000007424 13 1 0.000130522 0.000064163 -0.000012044 14 6 -0.000199545 -0.000028792 -0.000085268 15 1 -0.000022484 -0.000039521 -0.000110546 16 1 -0.000067773 0.000066023 -0.000016420 ------------------------------------------------------------------- Cartesian Forces: Max 0.001173387 RMS 0.000271883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001065432 RMS 0.000136076 Search for a saddle point. Step number 27 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 16 17 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 --- -0.06855 -0.00277 0.01599 0.01869 0.01997 Eigenvalues --- 0.02475 0.02776 0.03782 0.03884 0.04327 Eigenvalues --- 0.04561 0.05353 0.05679 0.05955 0.06288 Eigenvalues --- 0.06412 0.06880 0.07502 0.08405 0.09073 Eigenvalues --- 0.09603 0.10882 0.12717 0.14832 0.18166 Eigenvalues --- 0.18271 0.24172 0.26946 0.28462 0.28609 Eigenvalues --- 0.29293 0.29842 0.30059 0.31298 0.40043 Eigenvalues --- 0.40265 0.40487 0.40978 0.41662 0.49616 Eigenvalues --- 0.73321 1.92673 Eigenvectors required to have negative eigenvalues: R9 R12 D12 D7 D15 1 0.55894 0.51909 -0.22615 0.22240 -0.19411 R3 D10 D18 A22 D16 1 -0.15379 0.15356 0.12202 -0.11218 0.10030 RFO step: Lambda0=4.802488561D-07 Lambda=-2.77169246D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08039832 RMS(Int)= 0.00357637 Iteration 2 RMS(Cart)= 0.00433890 RMS(Int)= 0.00120705 Iteration 3 RMS(Cart)= 0.00000369 RMS(Int)= 0.00120704 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00120704 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63590 -0.00011 0.00000 -0.01043 -0.00995 2.62594 R2 2.03048 -0.00001 0.00000 0.00132 0.00132 2.03180 R3 2.58865 -0.00022 0.00000 0.00158 0.00177 2.59042 R4 2.03050 0.00001 0.00000 0.00056 0.00056 2.03105 R5 2.58744 0.00030 0.00000 0.02403 0.02433 2.61178 R6 2.02886 0.00008 0.00000 0.00801 0.00801 2.03687 R7 2.02373 -0.00012 0.00000 -0.00809 -0.00809 2.01565 R8 2.60125 -0.00107 0.00000 0.00493 0.00447 2.60572 R9 4.18069 0.00018 0.00000 -0.00627 -0.00642 4.17427 R10 2.02961 -0.00018 0.00000 -0.01479 -0.01479 2.01482 R11 2.02337 0.00005 0.00000 0.00483 0.00483 2.02820 R12 4.17614 0.00027 0.00000 0.01422 0.01405 4.19019 R13 2.02346 -0.00002 0.00000 -0.00086 -0.00086 2.02260 R14 2.03006 0.00001 0.00000 0.00055 0.00055 2.03061 R15 2.03007 0.00002 0.00000 0.00139 0.00139 2.03146 R16 2.02347 0.00000 0.00000 0.00040 0.00040 2.02387 A1 2.06355 0.00004 0.00000 0.00881 0.00862 2.07217 A2 2.12059 -0.00001 0.00000 0.01308 0.01288 2.13347 A3 2.07546 -0.00004 0.00000 -0.01802 -0.01799 2.05747 A4 2.06276 0.00016 0.00000 0.03013 0.02992 2.09268 A5 2.12131 -0.00015 0.00000 -0.01558 -0.01574 2.10557 A6 2.07579 -0.00002 0.00000 -0.00975 -0.00979 2.06600 A7 2.01065 0.00000 0.00000 -0.01009 -0.00994 2.00071 A8 2.08938 -0.00001 0.00000 0.01126 0.01115 2.10053 A9 1.58896 -0.00010 0.00000 -0.04510 -0.04255 1.54641 A10 2.09475 0.00002 0.00000 0.00013 0.00061 2.09536 A11 1.60067 -0.00007 0.00000 0.03210 0.03403 1.63470 A12 1.90395 0.00014 0.00000 0.00734 0.00188 1.90583 A13 2.08940 -0.00001 0.00000 -0.00517 -0.00495 2.08445 A14 2.09473 0.00000 0.00000 0.00356 0.00393 2.09867 A15 1.90595 -0.00001 0.00000 -0.00934 -0.01465 1.89129 A16 2.00968 0.00003 0.00000 0.00209 0.00203 2.01171 A17 1.58775 -0.00001 0.00000 0.03380 0.03579 1.62354 A18 1.60183 -0.00001 0.00000 -0.02434 -0.02200 1.57984 A19 1.77331 -0.00005 0.00000 -0.02472 -0.02708 1.74623 A20 2.10923 0.00003 0.00000 -0.00070 -0.00030 2.10894 A21 2.09299 0.00004 0.00000 0.02177 0.02154 2.11453 A22 1.49708 -0.00002 0.00000 0.02322 0.02315 1.52023 A23 1.80536 0.00002 0.00000 -0.01664 -0.01442 1.79094 A24 2.00221 -0.00006 0.00000 -0.01385 -0.01390 1.98831 A25 1.77260 0.00004 0.00000 0.02690 0.02471 1.79730 A26 2.09393 -0.00007 0.00000 -0.03526 -0.03603 2.05790 A27 2.10986 0.00000 0.00000 -0.00640 -0.00657 2.10329 A28 1.80326 0.00007 0.00000 0.03440 0.03684 1.84010 A29 1.49891 -0.00002 0.00000 -0.00112 -0.00110 1.49780 A30 2.00104 0.00004 0.00000 0.01772 0.01698 2.01802 D1 -0.00006 0.00003 0.00000 -0.02334 -0.02339 -0.02345 D2 2.90865 -0.00002 0.00000 -0.00085 -0.00169 2.90696 D3 -2.90742 0.00003 0.00000 -0.03980 -0.03904 -2.94646 D4 0.00129 -0.00001 0.00000 -0.01731 -0.01734 -0.01605 D5 1.02585 -0.00001 0.00000 -0.01316 -0.01514 1.01072 D6 2.99668 0.00007 0.00000 0.03240 0.03048 3.02716 D7 -0.58189 -0.00001 0.00000 -0.02668 -0.02714 -0.60904 D8 -1.87996 -0.00002 0.00000 -0.03326 -0.03409 -1.91404 D9 0.09087 0.00007 0.00000 0.01230 0.01152 0.10239 D10 2.79548 -0.00002 0.00000 -0.04678 -0.04609 2.74939 D11 -1.02567 0.00006 0.00000 -0.01663 -0.01448 -1.04016 D12 0.58019 0.00002 0.00000 -0.00420 -0.00351 0.57668 D13 -2.99918 0.00005 0.00000 0.01151 0.01319 -2.98599 D14 1.88135 0.00004 0.00000 0.01118 0.01207 1.89342 D15 -2.79597 0.00000 0.00000 0.02361 0.02304 -2.77293 D16 -0.09216 0.00003 0.00000 0.03932 0.03974 -0.05241 D17 0.00424 -0.00004 0.00000 -0.09209 -0.09206 -0.08782 D18 2.68305 0.00002 0.00000 -0.09039 -0.08907 2.59399 D19 -1.78780 -0.00001 0.00000 -0.12562 -0.12458 -1.91238 D20 -2.67721 -0.00007 0.00000 -0.09269 -0.09400 -2.77121 D21 0.00161 -0.00001 0.00000 -0.09099 -0.09102 -0.08941 D22 1.81394 -0.00003 0.00000 -0.12622 -0.12653 1.68741 D23 1.79645 -0.00008 0.00000 -0.13810 -0.13864 1.65781 D24 -1.80792 -0.00002 0.00000 -0.13640 -0.13565 -1.94357 D25 0.00441 -0.00005 0.00000 -0.17163 -0.17116 -0.16675 D26 3.00796 0.00004 0.00000 0.15068 0.15101 -3.12421 D27 0.90227 0.00001 0.00000 0.14775 0.14814 1.05040 D28 -1.09477 0.00007 0.00000 0.15714 0.15770 -0.93707 D29 -1.26369 0.00003 0.00000 0.13980 0.13954 -1.12415 D30 2.91381 0.00000 0.00000 0.13687 0.13666 3.05047 D31 0.91677 0.00006 0.00000 0.14626 0.14623 1.06300 D32 0.87755 0.00005 0.00000 0.15565 0.15589 1.03344 D33 -1.22815 0.00002 0.00000 0.15272 0.15301 -1.07513 D34 3.05800 0.00009 0.00000 0.16211 0.16258 -3.06260 D35 -0.88521 -0.00006 0.00000 0.15263 0.15225 -0.73296 D36 -3.06553 -0.00003 0.00000 0.16582 0.16508 -2.90045 D37 1.22146 -0.00006 0.00000 0.14689 0.14637 1.36783 D38 -3.01561 -0.00004 0.00000 0.14621 0.14619 -2.86941 D39 1.08726 0.00000 0.00000 0.15941 0.15902 1.24628 D40 -0.90894 -0.00004 0.00000 0.14047 0.14032 -0.76862 D41 1.25702 -0.00007 0.00000 0.14351 0.14383 1.40085 D42 -0.92330 -0.00004 0.00000 0.15670 0.15666 -0.76663 D43 -2.91949 -0.00007 0.00000 0.13777 0.13795 -2.78154 Item Value Threshold Converged? Maximum Force 0.001065 0.000450 NO RMS Force 0.000136 0.000300 YES Maximum Displacement 0.324504 0.001800 NO RMS Displacement 0.080395 0.001200 NO Predicted change in Energy=-8.507927D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.260796 0.000134 -0.343328 2 6 0 -0.192950 1.313127 -0.376829 3 1 0 -0.452353 -0.789253 -0.187437 4 1 0 -1.242110 1.520349 -0.269638 5 6 0 1.622125 1.943551 1.663584 6 1 0 2.222090 2.830816 1.542750 7 1 0 0.713105 2.091440 2.201657 8 6 0 2.208180 0.695923 1.627583 9 1 0 3.246132 0.611075 1.399038 10 1 0 1.799091 -0.110404 2.205859 11 6 0 0.696427 2.367997 -0.296591 12 1 0 1.678152 2.290935 -0.715937 13 1 0 0.350946 3.378681 -0.179022 14 6 0 1.592465 -0.311177 -0.249461 15 1 0 1.859801 -1.344411 -0.120655 16 1 0 2.329145 0.301705 -0.727677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389589 0.000000 3 H 1.075182 2.126773 0.000000 4 H 2.138974 1.074787 2.442280 0.000000 5 C 3.107697 2.802716 3.898455 3.481421 0.000000 6 H 3.926414 3.438107 4.821939 4.123440 1.077868 7 H 3.324919 2.841706 3.919751 3.202547 1.066636 8 C 2.856731 3.188108 3.546615 4.022887 1.378887 9 H 3.510173 3.933683 4.261057 4.873969 2.117280 10 H 2.979417 3.558785 3.355250 4.246922 2.131692 11 C 2.408056 1.382092 3.361523 2.115930 2.208928 12 H 2.719467 2.138252 3.782317 3.053017 2.405398 13 H 3.383740 2.145101 4.244647 2.449375 2.659077 14 C 1.370791 2.417084 2.100877 3.374865 2.957097 15 H 2.101001 3.367777 2.378806 4.225033 3.748426 16 H 2.125261 2.739896 3.036244 3.801152 2.985576 6 7 8 9 10 6 H 0.000000 7 H 1.804958 0.000000 8 C 2.136623 2.124212 0.000000 9 H 2.448789 3.041694 1.066197 0.000000 10 H 3.044572 2.455097 1.073276 1.807047 0.000000 11 C 2.434138 2.513564 2.963726 3.530287 3.690610 12 H 2.385164 3.079524 2.883934 3.123077 3.783907 13 H 2.601121 2.730527 3.729654 4.304882 4.467493 14 C 3.671590 3.543137 2.217352 2.510520 2.472166 15 H 4.508957 4.302687 2.709367 2.838187 2.634222 16 H 3.400398 3.794171 2.391085 2.336555 3.009389 11 12 13 14 15 11 C 0.000000 12 H 1.070315 0.000000 13 H 1.074551 1.798039 0.000000 14 C 2.825435 2.644982 3.893762 0.000000 15 H 3.894403 3.688239 4.958593 1.075004 0.000000 16 H 2.668552 2.093076 3.698929 1.070986 1.816165 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 1.264770 -0.727651 -0.306734 2 6 0 1.325420 0.660358 -0.280045 3 1 0 1.780746 -1.252481 -1.090531 4 1 0 1.898739 1.185978 -1.021797 5 6 0 -1.476213 0.736814 -0.294995 6 1 0 -1.962481 1.390592 0.410637 7 1 0 -1.295478 1.171394 -1.252171 8 6 0 -1.586962 -0.631708 -0.167674 9 1 0 -2.089537 -1.040092 0.679331 10 1 0 -1.574100 -1.258493 -1.038821 11 6 0 0.468970 1.387484 0.524914 12 1 0 0.140095 1.000036 1.466880 13 1 0 0.409356 2.457707 0.449217 14 6 0 0.380274 -1.435916 0.464690 15 1 0 0.317594 -2.498130 0.311705 16 1 0 0.117512 -1.092800 1.444608 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4422911 3.6087903 2.3511276 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 227.2941400533 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= 5.73D-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\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\DA_TS_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999836 0.000611 0.000262 0.018073 Ang= 2.07 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724194. 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) = -231.601935274 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0020 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 -0.003329023 -0.003223862 -0.000179396 2 6 0.007345306 0.011871961 -0.001202911 3 1 -0.001190593 0.001367071 0.000017706 4 1 0.000363777 -0.002353063 0.001466934 5 6 0.005038689 0.003446177 -0.004297622 6 1 -0.000387821 -0.003348511 0.000286117 7 1 -0.002601721 -0.000039772 0.002260320 8 6 -0.009013926 0.000047109 -0.000193110 9 1 0.005803217 -0.000717702 -0.000550878 10 1 -0.000116333 0.001501761 -0.001408177 11 6 -0.003430499 -0.006834292 0.004139276 12 1 0.000632333 -0.001005236 0.000223403 13 1 -0.002746576 -0.001096897 -0.001139492 14 6 -0.001112380 -0.000435573 -0.001830551 15 1 0.003671644 0.001491406 0.001233035 16 1 0.001073904 -0.000670577 0.001175345 ------------------------------------------------------------------- Cartesian Forces: Max 0.011871961 RMS 0.003354597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009421299 RMS 0.001672348 Search for a saddle point. Step number 28 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 20 24 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 --- -0.06903 0.00218 0.01368 0.01679 0.02357 Eigenvalues --- 0.02434 0.02920 0.03812 0.04305 0.04344 Eigenvalues --- 0.04580 0.05382 0.05764 0.05851 0.06260 Eigenvalues --- 0.06417 0.06906 0.07551 0.08616 0.08966 Eigenvalues --- 0.10127 0.10873 0.12513 0.14796 0.18118 Eigenvalues --- 0.18185 0.24203 0.27223 0.28493 0.28613 Eigenvalues --- 0.29303 0.29859 0.30050 0.31293 0.40053 Eigenvalues --- 0.40278 0.40740 0.40977 0.42056 0.49565 Eigenvalues --- 0.73267 1.92576 Eigenvectors required to have negative eigenvalues: R9 R12 D7 D12 D15 1 0.58343 0.49837 0.22635 -0.21359 -0.20320 D10 R3 D18 D19 R1 1 0.19036 -0.15299 0.13540 0.10832 0.09887 RFO step: Lambda0=2.330134731D-05 Lambda=-1.99319338D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04156570 RMS(Int)= 0.00102386 Iteration 2 RMS(Cart)= 0.00117273 RMS(Int)= 0.00038028 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00038028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62594 0.00125 0.00000 0.00945 0.00949 2.63543 R2 2.03180 -0.00021 0.00000 -0.00104 -0.00104 2.03076 R3 2.59042 0.00252 0.00000 -0.00177 -0.00181 2.58861 R4 2.03105 -0.00066 0.00000 -0.00080 -0.00080 2.03025 R5 2.61178 -0.00942 0.00000 -0.02348 -0.02340 2.58837 R6 2.03687 -0.00300 0.00000 -0.00850 -0.00850 2.02837 R7 2.01565 0.00335 0.00000 0.00919 0.00919 2.02484 R8 2.60572 -0.00222 0.00000 -0.00387 -0.00391 2.60181 R9 4.17427 -0.00236 0.00000 -0.01062 -0.01060 4.16366 R10 2.01482 0.00582 0.00000 0.01592 0.01592 2.03074 R11 2.02820 -0.00184 0.00000 -0.00531 -0.00531 2.02289 R12 4.19019 -0.00195 0.00000 0.00325 0.00320 4.19339 R13 2.02260 0.00056 0.00000 0.00091 0.00091 2.02351 R14 2.03061 -0.00027 0.00000 -0.00047 -0.00047 2.03014 R15 2.03146 -0.00037 0.00000 -0.00143 -0.00143 2.03003 R16 2.02387 -0.00017 0.00000 -0.00057 -0.00057 2.02330 A1 2.07217 -0.00088 0.00000 -0.00890 -0.00899 2.06318 A2 2.13347 -0.00213 0.00000 -0.01196 -0.01197 2.12150 A3 2.05747 0.00291 0.00000 0.01886 0.01884 2.07631 A4 2.09268 -0.00314 0.00000 -0.02773 -0.02787 2.06482 A5 2.10557 0.00213 0.00000 0.01288 0.01296 2.11854 A6 2.06600 0.00095 0.00000 0.01201 0.01191 2.07791 A7 2.00071 0.00061 0.00000 0.00781 0.00781 2.00852 A8 2.10053 -0.00042 0.00000 -0.00683 -0.00696 2.09357 A9 1.54641 0.00138 0.00000 0.02680 0.02748 1.57388 A10 2.09536 -0.00036 0.00000 -0.00447 -0.00426 2.09110 A11 1.63470 0.00032 0.00000 -0.01233 -0.01189 1.62281 A12 1.90583 -0.00110 0.00000 -0.00404 -0.00545 1.90038 A13 2.08445 -0.00011 0.00000 0.00248 0.00256 2.08701 A14 2.09867 -0.00022 0.00000 -0.00054 -0.00039 2.09827 A15 1.89129 0.00156 0.00000 0.01610 0.01468 1.90597 A16 2.01171 0.00016 0.00000 -0.00215 -0.00224 2.00948 A17 1.62354 -0.00074 0.00000 -0.02022 -0.01970 1.60384 A18 1.57984 -0.00053 0.00000 0.00309 0.00369 1.58353 A19 1.74623 0.00117 0.00000 0.02035 0.01973 1.76596 A20 2.10894 -0.00014 0.00000 0.00005 0.00028 2.10921 A21 2.11453 -0.00158 0.00000 -0.01772 -0.01800 2.09653 A22 1.52023 -0.00043 0.00000 -0.01695 -0.01700 1.50323 A23 1.79094 0.00064 0.00000 0.01285 0.01362 1.80457 A24 1.98831 0.00121 0.00000 0.01128 0.01127 1.99958 A25 1.79730 -0.00115 0.00000 -0.01714 -0.01763 1.77968 A26 2.05790 0.00234 0.00000 0.03379 0.03301 2.09092 A27 2.10329 0.00045 0.00000 0.00989 0.00955 2.11284 A28 1.84010 -0.00135 0.00000 -0.03672 -0.03568 1.80442 A29 1.49780 -0.00047 0.00000 -0.00724 -0.00721 1.49059 A30 2.01802 -0.00152 0.00000 -0.01615 -0.01700 2.00102 D1 -0.02345 -0.00028 0.00000 0.00688 0.00684 -0.01661 D2 2.90696 -0.00046 0.00000 -0.00732 -0.00754 2.89941 D3 -2.94646 -0.00018 0.00000 0.01523 0.01542 -2.93104 D4 -0.01605 -0.00036 0.00000 0.00103 0.00104 -0.01502 D5 1.01072 -0.00059 0.00000 0.00860 0.00796 1.01868 D6 3.02716 -0.00188 0.00000 -0.03172 -0.03258 2.99458 D7 -0.60904 0.00055 0.00000 0.02496 0.02486 -0.58418 D8 -1.91404 -0.00005 0.00000 0.02015 0.01995 -1.89409 D9 0.10239 -0.00134 0.00000 -0.02017 -0.02059 0.08181 D10 2.74939 0.00109 0.00000 0.03651 0.03685 2.78624 D11 -1.04016 -0.00010 0.00000 0.00539 0.00608 -1.03407 D12 0.57668 0.00007 0.00000 -0.00232 -0.00204 0.57464 D13 -2.98599 -0.00106 0.00000 -0.01765 -0.01700 -3.00299 D14 1.89342 -0.00077 0.00000 -0.01333 -0.01312 1.88030 D15 -2.77293 -0.00060 0.00000 -0.02104 -0.02124 -2.79417 D16 -0.05241 -0.00173 0.00000 -0.03637 -0.03620 -0.08862 D17 -0.08782 0.00019 0.00000 0.04611 0.04613 -0.04168 D18 2.59399 -0.00017 0.00000 0.04506 0.04541 2.63940 D19 -1.91238 0.00012 0.00000 0.05937 0.05968 -1.85270 D20 -2.77121 0.00045 0.00000 0.05283 0.05251 -2.71870 D21 -0.08941 0.00009 0.00000 0.05178 0.05179 -0.03762 D22 1.68741 0.00038 0.00000 0.06608 0.06605 1.75347 D23 1.65781 0.00100 0.00000 0.07373 0.07356 1.73137 D24 -1.94357 0.00064 0.00000 0.07268 0.07283 -1.87073 D25 -0.16675 0.00093 0.00000 0.08698 0.08710 -0.07965 D26 -3.12421 -0.00032 0.00000 -0.07757 -0.07747 3.08150 D27 1.05040 -0.00016 0.00000 -0.07558 -0.07549 0.97492 D28 -0.93707 -0.00134 0.00000 -0.08395 -0.08374 -1.02081 D29 -1.12415 0.00037 0.00000 -0.06819 -0.06821 -1.19235 D30 3.05047 0.00053 0.00000 -0.06620 -0.06622 2.98425 D31 1.06300 -0.00064 0.00000 -0.07456 -0.07447 0.98852 D32 1.03344 -0.00021 0.00000 -0.08005 -0.07986 0.95358 D33 -1.07513 -0.00005 0.00000 -0.07806 -0.07788 -1.15301 D34 -3.06260 -0.00123 0.00000 -0.08642 -0.08613 3.13446 D35 -0.73296 0.00018 0.00000 -0.07813 -0.07828 -0.81124 D36 -2.90045 -0.00129 0.00000 -0.09103 -0.09134 -2.99178 D37 1.36783 0.00048 0.00000 -0.07045 -0.07076 1.29707 D38 -2.86941 0.00018 0.00000 -0.07660 -0.07652 -2.94593 D39 1.24628 -0.00129 0.00000 -0.08951 -0.08957 1.15671 D40 -0.76862 0.00048 0.00000 -0.06892 -0.06899 -0.83762 D41 1.40085 0.00008 0.00000 -0.07394 -0.07384 1.32702 D42 -0.76663 -0.00139 0.00000 -0.08684 -0.08689 -0.85352 D43 -2.78154 0.00038 0.00000 -0.06626 -0.06631 -2.84785 Item Value Threshold Converged? Maximum Force 0.009421 0.000450 NO RMS Force 0.001672 0.000300 NO Maximum Displacement 0.173104 0.001800 NO RMS Displacement 0.041551 0.001200 NO Predicted change in Energy=-1.143915D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.268189 -0.009798 -0.356207 2 6 0 -0.188540 1.307813 -0.371701 3 1 0 -0.449197 -0.794321 -0.198991 4 1 0 -1.240336 1.483957 -0.241488 5 6 0 1.650579 1.960919 1.651240 6 1 0 2.295413 2.806895 1.507599 7 1 0 0.755711 2.160885 2.205617 8 6 0 2.172822 0.687155 1.630724 9 1 0 3.219482 0.546142 1.432157 10 1 0 1.707489 -0.095127 2.194106 11 6 0 0.678688 2.364421 -0.284533 12 1 0 1.660591 2.305197 -0.707572 13 1 0 0.301219 3.363680 -0.169980 14 6 0 1.603159 -0.304754 -0.270793 15 1 0 1.916940 -1.321691 -0.124545 16 1 0 2.338835 0.329117 -0.721738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394611 0.000000 3 H 1.074633 2.125262 0.000000 4 H 2.126056 1.074364 2.412107 0.000000 5 C 3.134417 2.810907 3.927310 3.488166 0.000000 6 H 3.939184 3.456738 4.838811 4.160648 1.073368 7 H 3.393005 2.874354 3.995896 3.229669 1.071498 8 C 2.839236 3.157682 3.523863 3.973629 1.376820 9 H 3.495346 3.930479 4.232812 4.854953 2.123923 10 H 2.929668 3.485188 3.296525 4.137064 2.127267 11 C 2.410511 1.369709 3.355159 2.111806 2.203316 12 H 2.724233 2.127644 3.783765 3.050746 2.383826 13 H 3.378776 2.123004 4.225274 2.432049 2.665587 14 C 1.369831 2.412621 2.111160 3.359436 2.971487 15 H 2.119696 3.377636 2.425339 4.225368 3.741643 16 H 2.129801 2.732764 3.050984 3.791407 2.960997 6 7 8 9 10 6 H 0.000000 7 H 1.809762 0.000000 8 C 2.126849 2.123814 0.000000 9 H 2.443482 3.045621 1.074621 0.000000 10 H 3.039520 2.448592 1.070467 1.810502 0.000000 11 C 2.453838 2.499640 2.951926 3.564940 3.640255 12 H 2.358323 3.053900 2.889303 3.178499 3.766098 13 H 2.664787 2.701248 3.729507 4.361379 4.419258 14 C 3.650240 3.595851 2.219046 2.497311 2.475995 15 H 4.455599 4.348154 2.679908 2.758394 2.631439 16 H 3.333349 3.798824 2.385337 2.337072 3.013425 11 12 13 14 15 11 C 0.000000 12 H 1.070796 0.000000 13 H 1.074302 1.804795 0.000000 14 C 2.824771 2.646870 3.893921 0.000000 15 H 3.891823 3.682384 4.956342 1.074248 0.000000 16 H 2.662649 2.089284 3.696605 1.070684 1.805493 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 1.298212 -0.684686 -0.301060 2 6 0 1.289349 0.709740 -0.280141 3 1 0 1.835738 -1.177509 -1.090381 4 1 0 1.832702 1.234157 -1.044348 5 6 0 -1.521369 0.683843 -0.260342 6 1 0 -2.036540 1.259147 0.485141 7 1 0 -1.392469 1.174714 -1.204025 8 6 0 -1.539253 -0.691583 -0.201041 9 1 0 -2.038169 -1.180862 0.615353 10 1 0 -1.459463 -1.270656 -1.097817 11 6 0 0.412797 1.405707 0.509410 12 1 0 0.098803 1.016633 1.456318 13 1 0 0.334661 2.473172 0.417014 14 6 0 0.444029 -1.418724 0.478681 15 1 0 0.378603 -2.482431 0.343566 16 1 0 0.143548 -1.072146 1.446132 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4453548 3.6205849 2.3535613 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 227.5080010036 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= 5.69D-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\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\DA_TS_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999786 -0.001477 0.000022 -0.020643 Ang= -2.37 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724153. 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) = -231.603063799 A.U. after 12 cycles NFock= 12 Conv=0.47D-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 0.000344155 0.000057406 -0.000449340 2 6 -0.000140521 -0.000418790 -0.000710521 3 1 0.000188430 0.000000971 0.000014216 4 1 0.000084669 0.000158877 0.000581328 5 6 0.000421042 -0.001167335 0.000366578 6 1 0.000357207 -0.000037310 -0.000323359 7 1 0.000334479 0.000060867 -0.000277584 8 6 0.000059449 0.001042292 0.000187628 9 1 -0.000531403 -0.000060867 0.000221156 10 1 -0.000505288 0.000062075 -0.000046644 11 6 0.000027172 0.000438546 0.000362421 12 1 -0.000070286 0.000007615 -0.000012991 13 1 -0.000347653 -0.000085928 -0.000128923 14 6 -0.000171852 -0.000357834 0.000436073 15 1 0.000239341 0.000009170 -0.000112960 16 1 -0.000288942 0.000290245 -0.000107079 ------------------------------------------------------------------- Cartesian Forces: Max 0.001167335 RMS 0.000362950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001268720 RMS 0.000207907 Search for a saddle point. Step number 29 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 15 16 17 20 21 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 --- -0.06710 0.00167 0.01432 0.01734 0.02045 Eigenvalues --- 0.02496 0.02912 0.03792 0.04279 0.04346 Eigenvalues --- 0.04598 0.05415 0.05708 0.06091 0.06274 Eigenvalues --- 0.06409 0.06845 0.07547 0.08664 0.08964 Eigenvalues --- 0.10080 0.10866 0.12397 0.14800 0.18072 Eigenvalues --- 0.18248 0.24240 0.27308 0.28505 0.28616 Eigenvalues --- 0.29268 0.29874 0.30060 0.31200 0.40056 Eigenvalues --- 0.40278 0.40883 0.40982 0.42644 0.49594 Eigenvalues --- 0.73321 1.91943 Eigenvectors required to have negative eigenvalues: R9 R12 D7 D12 D10 1 0.56700 0.51793 0.25063 -0.20907 0.19295 D15 R3 D18 D16 R1 1 -0.17269 -0.15564 0.13635 0.10018 0.09995 RFO step: Lambda0=2.964301858D-08 Lambda=-3.45982882D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04522022 RMS(Int)= 0.00107389 Iteration 2 RMS(Cart)= 0.00135808 RMS(Int)= 0.00035740 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00035740 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63543 0.00003 0.00000 0.00020 0.00042 2.63585 R2 2.03076 -0.00012 0.00000 -0.00061 -0.00061 2.03015 R3 2.58861 -0.00030 0.00000 -0.00109 -0.00100 2.58761 R4 2.03025 0.00001 0.00000 0.00055 0.00055 2.03080 R5 2.58837 0.00010 0.00000 0.00067 0.00081 2.58918 R6 2.02837 0.00023 0.00000 0.00216 0.00216 2.03053 R7 2.02484 -0.00041 0.00000 -0.00361 -0.00361 2.02123 R8 2.60181 -0.00127 0.00000 0.00047 0.00025 2.60206 R9 4.16366 0.00015 0.00000 0.02040 0.02032 4.18399 R10 2.03074 -0.00055 0.00000 -0.00503 -0.00503 2.02571 R11 2.02289 0.00015 0.00000 0.00156 0.00156 2.02445 R12 4.19339 0.00007 0.00000 -0.01419 -0.01426 4.17913 R13 2.02351 -0.00006 0.00000 -0.00025 -0.00025 2.02326 R14 2.03014 0.00003 0.00000 -0.00004 -0.00004 2.03009 R15 2.03003 0.00005 0.00000 0.00004 0.00004 2.03007 R16 2.02330 0.00002 0.00000 0.00022 0.00022 2.02352 A1 2.06318 0.00007 0.00000 0.00170 0.00174 2.06493 A2 2.12150 0.00015 0.00000 0.00084 0.00064 2.12214 A3 2.07631 -0.00026 0.00000 -0.00339 -0.00328 2.07303 A4 2.06482 0.00022 0.00000 0.00240 0.00241 2.06723 A5 2.11854 -0.00012 0.00000 0.00133 0.00118 2.11972 A6 2.07791 -0.00015 0.00000 -0.00458 -0.00450 2.07341 A7 2.00852 0.00009 0.00000 0.00208 0.00213 2.01065 A8 2.09357 -0.00007 0.00000 -0.00361 -0.00364 2.08994 A9 1.57388 -0.00002 0.00000 0.01878 0.01950 1.59338 A10 2.09110 -0.00001 0.00000 0.00236 0.00250 2.09360 A11 1.62281 -0.00025 0.00000 -0.02691 -0.02623 1.59659 A12 1.90038 0.00024 0.00000 0.00629 0.00458 1.90496 A13 2.08701 -0.00003 0.00000 0.00423 0.00431 2.09132 A14 2.09827 -0.00005 0.00000 -0.00481 -0.00473 2.09354 A15 1.90597 0.00008 0.00000 -0.00010 -0.00179 1.90418 A16 2.00948 0.00009 0.00000 0.00133 0.00134 2.01082 A17 1.60384 -0.00008 0.00000 -0.01909 -0.01841 1.58543 A18 1.58353 0.00000 0.00000 0.01761 0.01835 1.60188 A19 1.76596 -0.00012 0.00000 0.00846 0.00772 1.77368 A20 2.10921 -0.00014 0.00000 -0.00297 -0.00294 2.10627 A21 2.09653 -0.00002 0.00000 -0.00213 -0.00205 2.09448 A22 1.50323 0.00008 0.00000 -0.00454 -0.00450 1.49873 A23 1.80457 0.00019 0.00000 0.00064 0.00117 1.80573 A24 1.99958 0.00009 0.00000 0.00297 0.00294 2.00252 A25 1.77968 -0.00008 0.00000 -0.00849 -0.00918 1.77049 A26 2.09092 0.00004 0.00000 0.00205 0.00218 2.09310 A27 2.11284 -0.00011 0.00000 -0.00633 -0.00633 2.10650 A28 1.80442 0.00008 0.00000 0.00183 0.00233 1.80675 A29 1.49059 0.00002 0.00000 0.00812 0.00811 1.49870 A30 2.00102 0.00005 0.00000 0.00383 0.00379 2.00481 D1 -0.01661 0.00019 0.00000 0.01901 0.01901 0.00240 D2 2.89941 -0.00004 0.00000 0.01411 0.01385 2.91327 D3 -2.93104 0.00041 0.00000 0.02373 0.02397 -2.90707 D4 -0.01502 0.00017 0.00000 0.01882 0.01881 0.00379 D5 1.01868 -0.00016 0.00000 0.00943 0.00892 1.02759 D6 2.99458 -0.00010 0.00000 0.00663 0.00630 3.00088 D7 -0.58418 -0.00011 0.00000 0.00640 0.00629 -0.57789 D8 -1.89409 0.00002 0.00000 0.01353 0.01326 -1.88084 D9 0.08181 0.00008 0.00000 0.01073 0.01064 0.09245 D10 2.78624 0.00007 0.00000 0.01050 0.01063 2.79686 D11 -1.03407 0.00009 0.00000 0.00731 0.00783 -1.02624 D12 0.57464 0.00009 0.00000 0.00640 0.00650 0.58114 D13 -3.00299 -0.00005 0.00000 0.00146 0.00181 -3.00118 D14 1.88030 -0.00010 0.00000 0.00326 0.00353 1.88383 D15 -2.79417 -0.00010 0.00000 0.00234 0.00220 -2.79198 D16 -0.08862 -0.00024 0.00000 -0.00260 -0.00249 -0.09111 D17 -0.04168 0.00004 0.00000 0.04745 0.04745 0.00577 D18 2.63940 0.00008 0.00000 0.04963 0.05006 2.68946 D19 -1.85270 0.00011 0.00000 0.06932 0.06957 -1.78313 D20 -2.71870 -0.00002 0.00000 0.04490 0.04448 -2.67422 D21 -0.03762 0.00003 0.00000 0.04708 0.04709 0.00947 D22 1.75347 0.00005 0.00000 0.06678 0.06660 1.82006 D23 1.73137 0.00014 0.00000 0.07328 0.07309 1.80446 D24 -1.87073 0.00018 0.00000 0.07547 0.07570 -1.79504 D25 -0.07965 0.00020 0.00000 0.09516 0.09521 0.01556 D26 3.08150 -0.00024 0.00000 -0.07970 -0.07959 3.00191 D27 0.97492 -0.00011 0.00000 -0.07614 -0.07601 0.89891 D28 -1.02081 -0.00023 0.00000 -0.07817 -0.07803 -1.09884 D29 -1.19235 -0.00015 0.00000 -0.07727 -0.07735 -1.26970 D30 2.98425 -0.00003 0.00000 -0.07370 -0.07377 2.91048 D31 0.98852 -0.00015 0.00000 -0.07574 -0.07579 0.91273 D32 0.95358 -0.00021 0.00000 -0.08477 -0.08480 0.86878 D33 -1.15301 -0.00008 0.00000 -0.08121 -0.08122 -1.23423 D34 3.13446 -0.00020 0.00000 -0.08324 -0.08324 3.05121 D35 -0.81124 -0.00013 0.00000 -0.08424 -0.08418 -0.89543 D36 -2.99178 -0.00018 0.00000 -0.08358 -0.08358 -3.07536 D37 1.29707 -0.00024 0.00000 -0.08938 -0.08938 1.20769 D38 -2.94593 -0.00008 0.00000 -0.08056 -0.08059 -3.02652 D39 1.15671 -0.00013 0.00000 -0.07990 -0.07999 1.07672 D40 -0.83762 -0.00019 0.00000 -0.08570 -0.08579 -0.92340 D41 1.32702 -0.00017 0.00000 -0.08207 -0.08195 1.24506 D42 -0.85352 -0.00022 0.00000 -0.08141 -0.08135 -0.93487 D43 -2.84785 -0.00028 0.00000 -0.08721 -0.08715 -2.93500 Item Value Threshold Converged? Maximum Force 0.001269 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 0.174204 0.001800 NO RMS Displacement 0.045172 0.001200 NO Predicted change in Energy=-2.012772D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.283724 -0.015391 -0.364369 2 6 0 -0.195272 1.294617 -0.364260 3 1 0 -0.418700 -0.814739 -0.216757 4 1 0 -1.247288 1.454931 -0.214460 5 6 0 1.684489 1.970341 1.638684 6 1 0 2.372485 2.776968 1.463802 7 1 0 0.808659 2.231173 2.194481 8 6 0 2.142035 0.671652 1.646056 9 1 0 3.182501 0.472041 1.482701 10 1 0 1.615304 -0.077855 2.201446 11 6 0 0.654185 2.366392 -0.280619 12 1 0 1.628479 2.327091 -0.722809 13 1 0 0.258412 3.356828 -0.152265 14 6 0 1.622406 -0.289647 -0.276605 15 1 0 1.954543 -1.303214 -0.148467 16 1 0 2.345082 0.369299 -0.712664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394833 0.000000 3 H 1.074311 2.126279 0.000000 4 H 2.127984 1.074653 2.416189 0.000000 5 C 3.149207 2.828761 3.952561 3.506438 0.000000 6 H 3.937309 3.483181 4.849263 4.203225 1.074509 7 H 3.445334 2.903820 4.074071 3.260746 1.069589 8 C 2.822616 3.145228 3.498113 3.944941 1.376952 9 H 3.471624 3.936654 4.184807 4.844529 2.124447 10 H 2.891439 3.427056 3.244669 4.047279 2.125228 11 C 2.411876 1.370137 3.357790 2.109677 2.214070 12 H 2.724714 2.126177 3.783930 3.047805 2.388945 13 H 3.378978 2.122142 4.226656 2.426564 2.676479 14 C 1.369302 2.412784 2.108415 3.358952 2.963062 15 H 2.120551 3.378905 2.423954 4.226516 3.739386 16 H 2.125675 2.725986 3.047353 3.785753 2.920369 6 7 8 9 10 6 H 0.000000 7 H 1.810342 0.000000 8 C 2.125718 2.123856 0.000000 9 H 2.443188 3.039129 1.071961 0.000000 10 H 3.044250 2.445881 1.071291 1.809720 0.000000 11 C 2.482766 2.483599 2.966128 3.618044 3.613687 12 H 2.353126 3.031812 2.935258 3.274213 3.786186 13 H 2.723456 2.660280 3.740610 4.421019 4.379287 14 C 3.604963 3.622566 2.211501 2.471685 2.487096 15 H 4.407037 4.392533 2.674989 2.705573 2.671831 16 H 3.245708 3.778712 2.386673 2.351904 3.037196 11 12 13 14 15 11 C 0.000000 12 H 1.070665 0.000000 13 H 1.074279 1.806367 0.000000 14 C 2.827014 2.654515 3.895218 0.000000 15 H 3.895433 3.689892 4.959120 1.074269 0.000000 16 H 2.652202 2.084843 3.686946 1.070802 1.807799 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 1.292700 -0.698791 -0.288787 2 6 0 1.294048 0.696030 -0.294194 3 1 0 1.828163 -1.211834 -1.066097 4 1 0 1.828129 1.204334 -1.076027 5 6 0 -1.533830 0.688301 -0.223942 6 1 0 -2.041894 1.213147 0.564079 7 1 0 -1.431879 1.230434 -1.140304 8 6 0 -1.529395 -0.688595 -0.235547 9 1 0 -2.036922 -1.229898 0.538086 10 1 0 -1.415104 -1.215298 -1.161390 11 6 0 0.431595 1.414808 0.491178 12 1 0 0.131393 1.047290 1.450936 13 1 0 0.361320 2.480563 0.375843 14 6 0 0.427693 -1.412197 0.497217 15 1 0 0.358521 -2.478544 0.386883 16 1 0 0.121416 -1.037529 1.452432 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4409267 3.6197812 2.3515943 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 227.4711494994 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= 5.69D-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\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\DA_TS_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000982 -0.000486 0.002442 Ang= 0.31 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724156. 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) = -231.603193607 A.U. after 11 cycles NFock= 11 Conv=0.97D-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 -0.000522456 -0.000466938 0.000071318 2 6 0.000366184 0.001091284 -0.000006003 3 1 -0.000312364 0.000048961 0.000091249 4 1 0.000094102 -0.000454708 0.000038075 5 6 0.001592600 -0.001600040 -0.000023183 6 1 -0.000386892 -0.000424780 -0.000078798 7 1 -0.000779091 0.000241263 0.000353193 8 6 -0.001792815 0.001727248 0.000561775 9 1 0.001249888 -0.000213499 -0.000304381 10 1 0.000247111 0.000315045 -0.000121748 11 6 -0.000374454 -0.000704012 -0.000510170 12 1 0.000241506 0.000224664 0.000233526 13 1 0.000057703 -0.000041867 0.000056966 14 6 -0.000219367 0.000464380 -0.000481668 15 1 0.000216985 0.000129053 -0.000029151 16 1 0.000321361 -0.000336054 0.000148998 ------------------------------------------------------------------- Cartesian Forces: Max 0.001792815 RMS 0.000622914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001728331 RMS 0.000300273 Search for a saddle point. Step number 30 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 16 17 20 21 22 23 24 25 26 27 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 --- -0.06337 0.00230 0.01441 0.01699 0.02003 Eigenvalues --- 0.02515 0.02794 0.03815 0.04298 0.04380 Eigenvalues --- 0.04625 0.05405 0.05630 0.06125 0.06327 Eigenvalues --- 0.06423 0.06864 0.07593 0.08766 0.08952 Eigenvalues --- 0.10189 0.10913 0.12316 0.14799 0.18026 Eigenvalues --- 0.18294 0.24259 0.27432 0.28557 0.28663 Eigenvalues --- 0.29266 0.29940 0.30070 0.31152 0.40056 Eigenvalues --- 0.40275 0.40846 0.40982 0.42446 0.49683 Eigenvalues --- 0.73213 1.89540 Eigenvectors required to have negative eigenvalues: R9 R12 D7 D12 D15 1 0.57598 0.51273 0.25832 -0.22980 -0.18982 D10 R3 D18 A22 A29 1 0.18913 -0.14930 0.11305 -0.10513 -0.10066 RFO step: Lambda0=2.211306816D-06 Lambda=-3.28317043D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00712701 RMS(Int)= 0.00002683 Iteration 2 RMS(Cart)= 0.00003340 RMS(Int)= 0.00000827 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000827 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63585 -0.00012 0.00000 -0.00017 -0.00016 2.63569 R2 2.03015 0.00018 0.00000 0.00048 0.00048 2.03064 R3 2.58761 0.00034 0.00000 0.00127 0.00127 2.58888 R4 2.03080 -0.00015 0.00000 -0.00038 -0.00038 2.03042 R5 2.58918 -0.00053 0.00000 -0.00079 -0.00079 2.58839 R6 2.03053 -0.00055 0.00000 -0.00174 -0.00174 2.02879 R7 2.02123 0.00088 0.00000 0.00271 0.00271 2.02394 R8 2.60206 -0.00173 0.00000 -0.00139 -0.00140 2.60066 R9 4.18399 0.00013 0.00000 -0.00700 -0.00700 4.17698 R10 2.02571 0.00130 0.00000 0.00408 0.00408 2.02980 R11 2.02445 -0.00041 0.00000 -0.00120 -0.00120 2.02325 R12 4.17913 0.00032 0.00000 -0.00169 -0.00169 4.17744 R13 2.02326 0.00012 0.00000 0.00022 0.00022 2.02348 R14 2.03009 -0.00005 0.00000 -0.00001 -0.00001 2.03008 R15 2.03007 -0.00006 0.00000 0.00002 0.00002 2.03009 R16 2.02352 -0.00005 0.00000 -0.00002 -0.00002 2.02350 A1 2.06493 -0.00006 0.00000 -0.00132 -0.00132 2.06361 A2 2.12214 -0.00044 0.00000 -0.00140 -0.00140 2.12074 A3 2.07303 0.00049 0.00000 0.00237 0.00237 2.07539 A4 2.06723 -0.00048 0.00000 -0.00353 -0.00353 2.06370 A5 2.11972 0.00011 0.00000 0.00075 0.00074 2.12046 A6 2.07341 0.00036 0.00000 0.00225 0.00225 2.07567 A7 2.01065 0.00001 0.00000 -0.00029 -0.00029 2.01036 A8 2.08994 -0.00004 0.00000 -0.00015 -0.00015 2.08979 A9 1.59338 -0.00018 0.00000 -0.00393 -0.00392 1.58946 A10 2.09360 0.00007 0.00000 0.00037 0.00037 2.09397 A11 1.59659 -0.00005 0.00000 0.00396 0.00397 1.60056 A12 1.90496 0.00013 0.00000 0.00006 0.00002 1.90498 A13 2.09132 0.00000 0.00000 -0.00144 -0.00144 2.08988 A14 2.09354 -0.00003 0.00000 0.00076 0.00076 2.09431 A15 1.90418 0.00003 0.00000 0.00084 0.00080 1.90498 A16 2.01082 0.00002 0.00000 -0.00053 -0.00054 2.01028 A17 1.58543 -0.00003 0.00000 0.00286 0.00288 1.58831 A18 1.60188 0.00003 0.00000 -0.00099 -0.00098 1.60090 A19 1.77368 0.00007 0.00000 -0.00043 -0.00044 1.77324 A20 2.10627 0.00026 0.00000 0.00232 0.00232 2.10859 A21 2.09448 -0.00010 0.00000 -0.00092 -0.00091 2.09357 A22 1.49873 -0.00022 0.00000 0.00002 0.00002 1.49875 A23 1.80573 -0.00004 0.00000 -0.00071 -0.00070 1.80504 A24 2.00252 -0.00008 0.00000 -0.00082 -0.00082 2.00170 A25 1.77049 0.00007 0.00000 0.00233 0.00231 1.77281 A26 2.09310 0.00003 0.00000 0.00026 0.00026 2.09336 A27 2.10650 0.00023 0.00000 0.00226 0.00226 2.10876 A28 1.80675 -0.00007 0.00000 -0.00138 -0.00137 1.80539 A29 1.49870 -0.00009 0.00000 0.00011 0.00011 1.49881 A30 2.00481 -0.00023 0.00000 -0.00303 -0.00303 2.00178 D1 0.00240 -0.00004 0.00000 -0.00228 -0.00228 0.00012 D2 2.91327 -0.00007 0.00000 -0.00463 -0.00464 2.90863 D3 -2.90707 -0.00006 0.00000 -0.00088 -0.00088 -2.90795 D4 0.00379 -0.00008 0.00000 -0.00323 -0.00323 0.00056 D5 1.02759 -0.00003 0.00000 -0.00198 -0.00200 1.02560 D6 3.00088 -0.00006 0.00000 -0.00192 -0.00193 2.99895 D7 -0.57789 -0.00001 0.00000 -0.00402 -0.00402 -0.58191 D8 -1.88084 0.00003 0.00000 -0.00010 -0.00010 -1.88094 D9 0.09245 0.00000 0.00000 -0.00003 -0.00003 0.09241 D10 2.79686 0.00005 0.00000 -0.00213 -0.00213 2.79474 D11 -1.02624 0.00009 0.00000 0.00005 0.00007 -1.02617 D12 0.58114 -0.00006 0.00000 0.00034 0.00035 0.58149 D13 -3.00118 0.00013 0.00000 0.00167 0.00168 -2.99950 D14 1.88383 -0.00004 0.00000 -0.00305 -0.00305 1.88078 D15 -2.79198 -0.00019 0.00000 -0.00276 -0.00276 -2.79474 D16 -0.09111 0.00000 0.00000 -0.00143 -0.00143 -0.09254 D17 0.00577 0.00005 0.00000 -0.00610 -0.00610 -0.00033 D18 2.68946 0.00003 0.00000 -0.00923 -0.00922 2.68024 D19 -1.78313 0.00007 0.00000 -0.00953 -0.00952 -1.79266 D20 -2.67422 -0.00006 0.00000 -0.00586 -0.00587 -2.68009 D21 0.00947 -0.00007 0.00000 -0.00899 -0.00899 0.00048 D22 1.82006 -0.00003 0.00000 -0.00929 -0.00930 1.81076 D23 1.80446 -0.00011 0.00000 -0.01105 -0.01106 1.79340 D24 -1.79504 -0.00013 0.00000 -0.01418 -0.01418 -1.80921 D25 0.01556 -0.00009 0.00000 -0.01448 -0.01449 0.00107 D26 3.00191 0.00010 0.00000 0.01039 0.01039 3.01231 D27 0.89891 -0.00013 0.00000 0.00803 0.00803 0.90694 D28 -1.09884 0.00000 0.00000 0.00889 0.00890 -1.08994 D29 -1.26970 0.00010 0.00000 0.01010 0.01009 -1.25961 D30 2.91048 -0.00013 0.00000 0.00773 0.00773 2.91821 D31 0.91273 0.00000 0.00000 0.00860 0.00859 0.92132 D32 0.86878 0.00019 0.00000 0.01221 0.01221 0.88099 D33 -1.23423 -0.00004 0.00000 0.00985 0.00985 -1.22438 D34 3.05121 0.00009 0.00000 0.01071 0.01071 3.06192 D35 -0.89543 -0.00004 0.00000 0.01294 0.01294 -0.88249 D36 -3.07536 -0.00008 0.00000 0.01221 0.01222 -3.06315 D37 1.20769 0.00018 0.00000 0.01535 0.01535 1.22305 D38 -3.02652 -0.00004 0.00000 0.01311 0.01311 -3.01342 D39 1.07672 -0.00007 0.00000 0.01239 0.01238 1.08911 D40 -0.92340 0.00019 0.00000 0.01552 0.01552 -0.90788 D41 1.24506 -0.00005 0.00000 0.01356 0.01356 1.25862 D42 -0.93487 -0.00009 0.00000 0.01283 0.01283 -0.92204 D43 -2.93500 0.00017 0.00000 0.01597 0.01597 -2.91903 Item Value Threshold Converged? Maximum Force 0.001728 0.000450 NO RMS Force 0.000300 0.000300 NO Maximum Displacement 0.027173 0.001800 NO RMS Displacement 0.007128 0.001200 NO Predicted change in Energy=-1.536843D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.280804 -0.014576 -0.364050 2 6 0 -0.193482 1.297052 -0.366483 3 1 0 -0.425557 -0.810320 -0.213912 4 1 0 -1.245453 1.457567 -0.218030 5 6 0 1.678700 1.968344 1.639408 6 1 0 2.360337 2.779964 1.468431 7 1 0 0.799223 2.221310 2.195844 8 6 0 2.145769 0.673819 1.642661 9 1 0 3.189313 0.483429 1.473824 10 1 0 1.629683 -0.080005 2.200972 11 6 0 0.658444 2.366153 -0.280628 12 1 0 1.634616 2.326207 -0.718880 13 1 0 0.264177 3.357253 -0.152827 14 6 0 1.619499 -0.291711 -0.275040 15 1 0 1.949558 -1.305476 -0.143055 16 1 0 2.345414 0.361478 -0.714341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394748 0.000000 3 H 1.074568 2.125595 0.000000 4 H 2.125556 1.074452 2.411546 0.000000 5 C 3.146416 2.824765 3.947615 3.501663 0.000000 6 H 3.935975 3.476770 4.845784 4.194593 1.073587 7 H 3.438169 2.899179 4.061747 3.254350 1.071024 8 C 2.824690 3.145978 3.501607 3.946748 1.376212 9 H 3.476379 3.935990 4.193987 4.845458 2.124698 10 H 2.898809 3.436866 3.254080 4.059817 2.124498 11 C 2.411937 1.369717 3.357006 2.110514 2.210365 12 H 2.727266 2.127272 3.786438 3.049621 2.385694 13 H 3.378480 2.121209 4.224705 2.427353 2.672462 14 C 1.369974 2.412349 2.110674 3.357257 2.962510 15 H 2.121320 3.378711 2.427215 4.224703 3.737437 16 H 2.127612 2.728057 3.049888 3.787091 2.926886 6 7 8 9 10 6 H 0.000000 7 H 1.810608 0.000000 8 C 2.124204 2.124601 0.000000 9 H 2.441578 3.042051 1.074122 0.000000 10 H 3.041364 2.446578 1.070657 1.810704 0.000000 11 C 2.475255 2.484695 2.962291 3.609439 3.617366 12 H 2.348807 3.033893 2.927207 3.258967 3.783573 13 H 2.712126 2.663250 3.736976 4.411494 4.384031 14 C 3.608839 3.618480 2.210608 2.474608 2.485067 15 H 4.410946 4.385423 2.672992 2.711359 2.664312 16 H 3.257881 3.784026 2.385974 2.348425 3.034176 11 12 13 14 15 11 C 0.000000 12 H 1.070782 0.000000 13 H 1.074271 1.805983 0.000000 14 C 2.826287 2.655320 3.894454 0.000000 15 H 3.894452 3.690513 4.957988 1.074280 0.000000 16 H 2.655692 2.089358 3.690734 1.070791 1.806046 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 1.294198 -0.696788 -0.290287 2 6 0 1.293445 0.697960 -0.290590 3 1 0 1.830020 -1.205052 -1.070837 4 1 0 1.828541 1.206494 -1.071303 5 6 0 -1.530646 0.687597 -0.229724 6 1 0 -2.039106 1.219250 0.552199 7 1 0 -1.424789 1.223441 -1.151004 8 6 0 -1.529851 -0.688615 -0.230715 9 1 0 -2.037668 -1.222327 0.550957 10 1 0 -1.422992 -1.223135 -1.152223 11 6 0 0.427848 1.413203 0.493818 12 1 0 0.123491 1.044497 1.451939 13 1 0 0.356492 2.479023 0.379829 14 6 0 0.428918 -1.413085 0.493957 15 1 0 0.358787 -2.478964 0.379677 16 1 0 0.123745 -1.044861 1.452015 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4433217 3.6228002 2.3532063 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 227.5176017676 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= 5.70D-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\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\DA_TS_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000186 0.000270 -0.000298 Ang= -0.05 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724156. 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) = -231.603208052 A.U. after 10 cycles NFock= 10 Conv=0.98D-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 0.000013884 -0.000016899 0.000071713 2 6 0.000003960 -0.000184606 -0.000015804 3 1 0.000064284 0.000024232 -0.000005547 4 1 -0.000013941 0.000031208 -0.000000171 5 6 0.000024681 -0.000653322 0.000302961 6 1 0.000032940 0.000118203 -0.000083655 7 1 0.000152476 -0.000044215 -0.000095093 8 6 0.000161387 0.000594407 0.000013044 9 1 -0.000271831 0.000029732 0.000028488 10 1 -0.000051873 -0.000052302 0.000043046 11 6 0.000004485 0.000007469 -0.000138105 12 1 0.000010805 0.000043173 0.000021518 13 1 0.000052812 0.000025912 -0.000006643 14 6 -0.000267046 0.000080669 -0.000151751 15 1 0.000062465 0.000021462 -0.000013549 16 1 0.000020512 -0.000025124 0.000029547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000653322 RMS 0.000159180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000569551 RMS 0.000081212 Search for a saddle point. Step number 31 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 16 17 20 21 22 23 24 25 26 27 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 --- -0.05512 0.00146 0.01442 0.01698 0.01991 Eigenvalues --- 0.02540 0.02736 0.03809 0.04301 0.04351 Eigenvalues --- 0.04666 0.05366 0.05668 0.06142 0.06335 Eigenvalues --- 0.06417 0.06869 0.07612 0.08812 0.09005 Eigenvalues --- 0.10233 0.10920 0.12189 0.14807 0.17954 Eigenvalues --- 0.18278 0.24257 0.27558 0.28563 0.28706 Eigenvalues --- 0.29247 0.29983 0.30078 0.31083 0.40056 Eigenvalues --- 0.40274 0.40806 0.40978 0.42304 0.49580 Eigenvalues --- 0.73159 1.85784 Eigenvectors required to have negative eigenvalues: R9 R12 D7 D12 D15 1 0.56572 0.51210 0.26672 -0.23995 -0.19538 D10 R3 A22 D9 A25 1 0.18163 -0.14556 -0.11150 -0.11064 -0.10552 RFO step: Lambda0=2.275069472D-07 Lambda=-1.40695617D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00178118 RMS(Int)= 0.00000186 Iteration 2 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63569 -0.00014 0.00000 -0.00049 -0.00049 2.63520 R2 2.03064 -0.00006 0.00000 -0.00026 -0.00026 2.03037 R3 2.58888 -0.00017 0.00000 0.00005 0.00005 2.58892 R4 2.03042 0.00002 0.00000 0.00013 0.00013 2.03055 R5 2.58839 0.00007 0.00000 0.00051 0.00051 2.58890 R6 2.02879 0.00012 0.00000 0.00066 0.00066 2.02945 R7 2.02394 -0.00019 0.00000 -0.00080 -0.00080 2.02314 R8 2.60066 -0.00057 0.00000 -0.00029 -0.00029 2.60037 R9 4.17698 0.00011 0.00000 -0.00166 -0.00166 4.17533 R10 2.02980 -0.00027 0.00000 -0.00121 -0.00121 2.02859 R11 2.02325 0.00008 0.00000 0.00047 0.00047 2.02372 R12 4.17744 0.00011 0.00000 -0.00068 -0.00068 4.17676 R13 2.02348 0.00000 0.00000 0.00001 0.00001 2.02350 R14 2.03008 0.00000 0.00000 0.00004 0.00004 2.03012 R15 2.03009 0.00000 0.00000 0.00001 0.00001 2.03011 R16 2.02350 -0.00001 0.00000 -0.00003 -0.00003 2.02348 A1 2.06361 0.00006 0.00000 0.00073 0.00073 2.06434 A2 2.12074 -0.00006 0.00000 -0.00042 -0.00042 2.12032 A3 2.07539 0.00000 0.00000 -0.00028 -0.00028 2.07512 A4 2.06370 0.00005 0.00000 0.00071 0.00071 2.06441 A5 2.12046 -0.00004 0.00000 -0.00017 -0.00017 2.12029 A6 2.07567 -0.00001 0.00000 -0.00054 -0.00054 2.07512 A7 2.01036 -0.00001 0.00000 -0.00023 -0.00023 2.01013 A8 2.08979 0.00001 0.00000 0.00010 0.00010 2.08990 A9 1.58946 -0.00007 0.00000 -0.00098 -0.00098 1.58848 A10 2.09397 0.00001 0.00000 0.00001 0.00001 2.09398 A11 1.60056 0.00002 0.00000 0.00139 0.00139 1.60196 A12 1.90498 0.00001 0.00000 -0.00017 -0.00017 1.90481 A13 2.08988 -0.00001 0.00000 -0.00002 -0.00002 2.08986 A14 2.09431 0.00002 0.00000 0.00000 0.00000 2.09431 A15 1.90498 0.00001 0.00000 0.00006 0.00006 1.90504 A16 2.01028 0.00000 0.00000 -0.00020 -0.00020 2.01008 A17 1.58831 -0.00001 0.00000 0.00089 0.00089 1.58920 A18 1.60090 -0.00001 0.00000 -0.00045 -0.00045 1.60044 A19 1.77324 -0.00001 0.00000 -0.00023 -0.00023 1.77300 A20 2.10859 0.00004 0.00000 0.00020 0.00020 2.10880 A21 2.09357 0.00001 0.00000 0.00025 0.00025 2.09382 A22 1.49875 -0.00001 0.00000 0.00064 0.00064 1.49939 A23 1.80504 0.00000 0.00000 -0.00009 -0.00009 1.80495 A24 2.00170 -0.00003 0.00000 -0.00059 -0.00059 2.00110 A25 1.77281 0.00005 0.00000 0.00068 0.00068 1.77348 A26 2.09336 -0.00001 0.00000 0.00056 0.00056 2.09391 A27 2.10876 0.00004 0.00000 0.00030 0.00030 2.10907 A28 1.80539 -0.00003 0.00000 -0.00077 -0.00077 1.80462 A29 1.49881 -0.00003 0.00000 -0.00005 -0.00005 1.49876 A30 2.00178 -0.00003 0.00000 -0.00086 -0.00086 2.00092 D1 0.00012 0.00000 0.00000 -0.00077 -0.00077 -0.00065 D2 2.90863 -0.00001 0.00000 -0.00086 -0.00086 2.90777 D3 -2.90795 0.00000 0.00000 -0.00092 -0.00092 -2.90886 D4 0.00056 -0.00001 0.00000 -0.00101 -0.00101 -0.00045 D5 1.02560 0.00001 0.00000 -0.00004 -0.00004 1.02556 D6 2.99895 0.00001 0.00000 -0.00025 -0.00025 2.99870 D7 -0.58191 0.00001 0.00000 -0.00046 -0.00046 -0.58237 D8 -1.88094 0.00000 0.00000 -0.00032 -0.00032 -1.88126 D9 0.09241 0.00000 0.00000 -0.00053 -0.00053 0.09188 D10 2.79474 0.00000 0.00000 -0.00074 -0.00074 2.79400 D11 -1.02617 0.00001 0.00000 -0.00018 -0.00018 -1.02635 D12 0.58149 0.00000 0.00000 0.00049 0.00049 0.58198 D13 -2.99950 0.00002 0.00000 -0.00002 -0.00002 -2.99951 D14 1.88078 0.00000 0.00000 -0.00012 -0.00011 1.88067 D15 -2.79474 -0.00001 0.00000 0.00055 0.00055 -2.79418 D16 -0.09254 0.00001 0.00000 0.00005 0.00005 -0.09249 D17 -0.00033 0.00002 0.00000 -0.00158 -0.00158 -0.00191 D18 2.68024 0.00003 0.00000 -0.00219 -0.00219 2.67805 D19 -1.79266 0.00003 0.00000 -0.00272 -0.00272 -1.79538 D20 -2.68009 -0.00001 0.00000 -0.00123 -0.00123 -2.68132 D21 0.00048 0.00000 0.00000 -0.00184 -0.00184 -0.00136 D22 1.81076 0.00000 0.00000 -0.00237 -0.00237 1.80839 D23 1.79340 -0.00005 0.00000 -0.00287 -0.00287 1.79053 D24 -1.80921 -0.00004 0.00000 -0.00348 -0.00348 -1.81270 D25 0.00107 -0.00004 0.00000 -0.00401 -0.00401 -0.00294 D26 3.01231 0.00003 0.00000 0.00329 0.00329 3.01559 D27 0.90694 -0.00001 0.00000 0.00296 0.00296 0.90990 D28 -1.08994 0.00003 0.00000 0.00343 0.00343 -1.08651 D29 -1.25961 0.00001 0.00000 0.00307 0.00307 -1.25655 D30 2.91821 -0.00002 0.00000 0.00274 0.00274 2.92095 D31 0.92132 0.00002 0.00000 0.00321 0.00321 0.92453 D32 0.88099 0.00004 0.00000 0.00363 0.00363 0.88462 D33 -1.22438 0.00000 0.00000 0.00331 0.00331 -1.22107 D34 3.06192 0.00004 0.00000 0.00377 0.00377 3.06569 D35 -0.88249 -0.00005 0.00000 0.00314 0.00314 -0.87935 D36 -3.06315 -0.00005 0.00000 0.00255 0.00255 -3.06060 D37 1.22305 -0.00001 0.00000 0.00346 0.00346 1.22651 D38 -3.01342 -0.00003 0.00000 0.00277 0.00277 -3.01064 D39 1.08911 -0.00003 0.00000 0.00218 0.00218 1.09129 D40 -0.90788 0.00001 0.00000 0.00310 0.00310 -0.90478 D41 1.25862 -0.00003 0.00000 0.00296 0.00296 1.26158 D42 -0.92204 -0.00003 0.00000 0.00237 0.00237 -0.91967 D43 -2.91903 0.00001 0.00000 0.00328 0.00328 -2.91575 Item Value Threshold Converged? Maximum Force 0.000570 0.000450 NO RMS Force 0.000081 0.000300 YES Maximum Displacement 0.006537 0.001800 NO RMS Displacement 0.001781 0.001200 NO Predicted change in Energy=-5.897776D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.279894 -0.014439 -0.363566 2 6 0 -0.193357 1.297285 -0.366793 3 1 0 -0.426355 -0.810003 -0.212950 4 1 0 -1.245268 1.459375 -0.219129 5 6 0 1.677159 1.967701 1.639756 6 1 0 2.357319 2.781256 1.469898 7 1 0 0.797479 2.218204 2.196171 8 6 0 2.146854 0.674287 1.641750 9 1 0 3.189984 0.486289 1.471753 10 1 0 1.633142 -0.080983 2.200779 11 6 0 0.659626 2.365864 -0.280642 12 1 0 1.635963 2.325270 -0.718483 13 1 0 0.266394 3.357477 -0.153466 14 6 0 1.618548 -0.291922 -0.274632 15 1 0 1.948886 -1.305487 -0.141757 16 1 0 2.344778 0.360313 -0.714796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394489 0.000000 3 H 1.074428 2.125704 0.000000 4 H 2.125821 1.074521 2.412620 0.000000 5 C 3.145557 2.823920 3.946256 3.500633 0.000000 6 H 3.936139 3.475852 4.845406 4.192710 1.073937 7 H 3.435818 2.898039 4.058531 3.253047 1.070601 8 C 2.825097 3.146261 3.502061 3.947876 1.376059 9 H 3.476744 3.935094 4.194819 4.845353 2.124017 10 H 2.900271 3.439207 3.255624 4.063730 2.124569 11 C 2.411829 1.369987 3.357093 2.110480 2.209488 12 H 2.727477 2.127640 3.786642 3.049692 2.385550 13 H 3.378483 2.121620 4.225083 2.427390 2.671587 14 C 1.369999 2.411861 2.110413 3.357315 2.962130 15 H 2.121683 3.378501 2.427416 4.225290 3.736494 16 H 2.127803 2.727848 3.049700 3.787091 2.928025 6 7 8 9 10 6 H 0.000000 7 H 1.810414 0.000000 8 C 2.124417 2.124117 0.000000 9 H 2.441354 3.041117 1.073482 0.000000 10 H 3.041550 2.446348 1.070908 1.810257 0.000000 11 C 2.473682 2.485038 2.961228 3.606440 3.618321 12 H 2.348891 3.034754 2.925313 3.254838 3.783141 13 H 2.709116 2.664730 3.736099 4.408224 4.385599 14 C 3.610206 3.616594 2.210246 2.474850 2.484424 15 H 4.411996 4.382698 2.672001 2.711862 2.662062 16 H 3.260983 3.784128 2.385594 2.347603 3.033437 11 12 13 14 15 11 C 0.000000 12 H 1.070788 0.000000 13 H 1.074291 1.805662 0.000000 14 C 2.825490 2.654619 3.893728 0.000000 15 H 3.893623 3.689570 4.957232 1.074287 0.000000 16 H 2.655271 2.088897 3.690226 1.070777 1.805545 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 1.294330 -0.696461 -0.290853 2 6 0 1.293520 0.698027 -0.290113 3 1 0 1.829763 -1.204749 -1.071462 4 1 0 1.828893 1.207870 -1.069876 5 6 0 -1.529770 0.687537 -0.231388 6 1 0 -2.038613 1.221662 0.549080 7 1 0 -1.423053 1.220975 -1.153472 8 6 0 -1.530083 -0.688520 -0.229218 9 1 0 -2.037472 -1.219688 0.553585 10 1 0 -1.424852 -1.225369 -1.149851 11 6 0 0.427085 1.412587 0.494462 12 1 0 0.122345 1.043388 1.452278 13 1 0 0.355450 2.478523 0.381548 14 6 0 0.429089 -1.412902 0.493347 15 1 0 0.358053 -2.478707 0.378864 16 1 0 0.124463 -1.045508 1.451881 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4447244 3.6234660 2.3539093 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 227.5389840182 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= 5.70D-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\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\DA_TS_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000024 0.000046 -0.000006 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724156. 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) = -231.603208110 A.U. after 10 cycles NFock= 10 Conv=0.25D-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 0.000096540 -0.000027720 0.000031931 2 6 -0.000051301 0.000056453 0.000003620 3 1 -0.000051732 -0.000002913 -0.000003792 4 1 0.000028423 -0.000046243 0.000005065 5 6 0.000302809 -0.000189980 -0.000045312 6 1 -0.000100737 -0.000090746 -0.000018899 7 1 -0.000114950 0.000038043 0.000081001 8 6 -0.000320939 0.000191459 0.000108567 9 1 0.000201671 -0.000053605 -0.000036003 10 1 0.000014636 0.000087550 -0.000046807 11 6 0.000034402 -0.000028949 -0.000028271 12 1 0.000002969 0.000002101 0.000003155 13 1 -0.000009695 -0.000005523 -0.000014965 14 6 0.000014108 0.000049192 0.000003604 15 1 -0.000027262 -0.000011545 -0.000032086 16 1 -0.000018943 0.000032427 -0.000010809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320939 RMS 0.000092198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000241386 RMS 0.000044590 Search for a saddle point. Step number 32 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 16 17 20 21 22 23 24 25 26 27 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 --- -0.04812 -0.00020 0.01398 0.01706 0.01994 Eigenvalues --- 0.02524 0.02718 0.03795 0.04331 0.04416 Eigenvalues --- 0.04687 0.05365 0.05697 0.06135 0.06354 Eigenvalues --- 0.06456 0.06874 0.07646 0.08839 0.09060 Eigenvalues --- 0.10300 0.10930 0.12122 0.14824 0.17904 Eigenvalues --- 0.18265 0.24255 0.27769 0.28577 0.28873 Eigenvalues --- 0.29234 0.30034 0.30151 0.31034 0.40056 Eigenvalues --- 0.40273 0.40775 0.40978 0.42219 0.49479 Eigenvalues --- 0.73103 1.82899 Eigenvectors required to have negative eigenvalues: R9 R12 D7 D12 D15 1 0.54711 0.51409 0.27801 -0.24544 -0.20277 D10 R3 D9 A22 A25 1 0.18882 -0.14130 -0.12579 -0.11864 -0.11125 RFO step: Lambda0=8.598912353D-09 Lambda=-1.97839247D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08257566 RMS(Int)= 0.00361454 Iteration 2 RMS(Cart)= 0.00460108 RMS(Int)= 0.00118465 Iteration 3 RMS(Cart)= 0.00000401 RMS(Int)= 0.00118465 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00118465 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63520 -0.00004 0.00000 0.00002 0.00074 2.63594 R2 2.03037 0.00004 0.00000 -0.00312 -0.00312 2.02726 R3 2.58892 -0.00006 0.00000 0.00288 0.00331 2.59223 R4 2.03055 -0.00003 0.00000 0.00531 0.00531 2.03586 R5 2.58890 -0.00002 0.00000 -0.00329 -0.00296 2.58594 R6 2.02945 -0.00013 0.00000 0.01587 0.01587 2.04532 R7 2.02314 0.00015 0.00000 -0.01474 -0.01474 2.00840 R8 2.60037 -0.00024 0.00000 0.00628 0.00558 2.60595 R9 4.17533 0.00002 0.00000 0.02008 0.01974 4.19507 R10 2.02859 0.00021 0.00000 -0.02223 -0.02223 2.00636 R11 2.02372 -0.00009 0.00000 0.01079 0.01079 2.03451 R12 4.17676 0.00002 0.00000 0.00109 0.00096 4.17772 R13 2.02350 0.00000 0.00000 0.00023 0.00023 2.02373 R14 2.03012 0.00000 0.00000 0.00008 0.00008 2.03019 R15 2.03011 0.00000 0.00000 -0.00029 -0.00029 2.02982 R16 2.02348 0.00001 0.00000 -0.00052 -0.00052 2.02295 A1 2.06434 -0.00003 0.00000 0.01140 0.01144 2.07578 A2 2.12032 -0.00001 0.00000 -0.00079 -0.00142 2.11890 A3 2.07512 0.00004 0.00000 -0.01414 -0.01386 2.06126 A4 2.06441 -0.00003 0.00000 0.00656 0.00669 2.07110 A5 2.12029 -0.00003 0.00000 0.01141 0.01078 2.13107 A6 2.07512 0.00006 0.00000 -0.01732 -0.01699 2.05813 A7 2.01013 0.00000 0.00000 0.00305 0.00344 2.01357 A8 2.08990 0.00001 0.00000 -0.01363 -0.01357 2.07632 A9 1.58848 -0.00003 0.00000 0.04498 0.04726 1.63575 A10 2.09398 0.00000 0.00000 0.01046 0.01061 2.10459 A11 1.60196 0.00000 0.00000 -0.05053 -0.04796 1.55400 A12 1.90481 0.00002 0.00000 0.00613 0.00051 1.90532 A13 2.08986 0.00000 0.00000 0.00787 0.00802 2.09788 A14 2.09431 -0.00001 0.00000 -0.00675 -0.00630 2.08801 A15 1.90504 0.00000 0.00000 -0.00321 -0.00868 1.89636 A16 2.01008 0.00001 0.00000 0.00246 0.00238 2.01246 A17 1.58920 -0.00001 0.00000 -0.02911 -0.02671 1.56250 A18 1.60044 0.00001 0.00000 0.02452 0.02668 1.62713 A19 1.77300 -0.00001 0.00000 0.02799 0.02535 1.79835 A20 2.10880 0.00001 0.00000 0.00587 0.00606 2.11486 A21 2.09382 -0.00001 0.00000 -0.00758 -0.00716 2.08666 A22 1.49939 0.00000 0.00000 -0.02150 -0.02140 1.47800 A23 1.80495 0.00001 0.00000 -0.00929 -0.00744 1.79750 A24 2.00110 0.00000 0.00000 0.00241 0.00215 2.00325 A25 1.77348 0.00000 0.00000 -0.01693 -0.01895 1.75453 A26 2.09391 -0.00003 0.00000 0.02081 0.02081 2.11472 A27 2.10907 0.00000 0.00000 0.00349 0.00324 2.11231 A28 1.80462 0.00003 0.00000 -0.01921 -0.01742 1.78720 A29 1.49876 0.00000 0.00000 -0.00133 -0.00127 1.49749 A30 2.00092 0.00002 0.00000 -0.00926 -0.00956 1.99136 D1 -0.00065 0.00001 0.00000 -0.00102 -0.00109 -0.00173 D2 2.90777 0.00002 0.00000 -0.00012 -0.00097 2.90680 D3 -2.90886 0.00000 0.00000 0.01809 0.01895 -2.88992 D4 -0.00045 0.00000 0.00000 0.01899 0.01907 0.01861 D5 1.02556 0.00000 0.00000 0.00891 0.00737 1.03292 D6 2.99870 0.00002 0.00000 -0.01736 -0.01854 2.98016 D7 -0.58237 0.00000 0.00000 0.01994 0.01966 -0.56271 D8 -1.88126 0.00000 0.00000 0.02481 0.02397 -1.85729 D9 0.09188 0.00002 0.00000 -0.00147 -0.00194 0.08994 D10 2.79400 0.00000 0.00000 0.03583 0.03626 2.83025 D11 -1.02635 0.00000 0.00000 0.02780 0.02955 -0.99681 D12 0.58198 0.00000 0.00000 0.02055 0.02093 0.60291 D13 -2.99951 -0.00001 0.00000 0.02293 0.02416 -2.97536 D14 1.88067 0.00000 0.00000 0.03183 0.03271 1.91338 D15 -2.79418 0.00000 0.00000 0.02458 0.02409 -2.77009 D16 -0.09249 -0.00001 0.00000 0.02696 0.02732 -0.06517 D17 -0.00191 0.00001 0.00000 0.08340 0.08349 0.08158 D18 2.67805 0.00002 0.00000 0.09280 0.09425 2.77230 D19 -1.79538 0.00003 0.00000 0.11810 0.11873 -1.67665 D20 -2.68132 0.00000 0.00000 0.08291 0.08150 -2.59982 D21 -0.00136 0.00000 0.00000 0.09232 0.09227 0.09091 D22 1.80839 0.00001 0.00000 0.11761 0.11675 1.92514 D23 1.79053 -0.00001 0.00000 0.13707 0.13620 1.92673 D24 -1.81270 -0.00001 0.00000 0.14647 0.14696 -1.66573 D25 -0.00294 0.00000 0.00000 0.17176 0.17144 0.16850 D26 3.01559 0.00001 0.00000 -0.15855 -0.15818 2.85741 D27 0.90990 0.00000 0.00000 -0.16141 -0.16086 0.74904 D28 -1.08651 0.00000 0.00000 -0.15867 -0.15824 -1.24475 D29 -1.25655 0.00001 0.00000 -0.15530 -0.15580 -1.41235 D30 2.92095 0.00000 0.00000 -0.15816 -0.15848 2.76247 D31 0.92453 0.00000 0.00000 -0.15543 -0.15586 0.76867 D32 0.88462 0.00001 0.00000 -0.16415 -0.16414 0.72047 D33 -1.22107 0.00000 0.00000 -0.16701 -0.16682 -1.38790 D34 3.06569 0.00000 0.00000 -0.16427 -0.16420 2.90149 D35 -0.87935 -0.00002 0.00000 -0.14337 -0.14306 -1.02241 D36 -3.06060 0.00000 0.00000 -0.15108 -0.15107 3.07152 D37 1.22651 -0.00002 0.00000 -0.14071 -0.14058 1.08592 D38 -3.01064 -0.00002 0.00000 -0.13887 -0.13894 3.13360 D39 1.09129 0.00000 0.00000 -0.14658 -0.14695 0.94434 D40 -0.90478 -0.00002 0.00000 -0.13621 -0.13647 -1.04125 D41 1.26158 -0.00003 0.00000 -0.14097 -0.14068 1.12089 D42 -0.91967 0.00000 0.00000 -0.14868 -0.14869 -1.06837 D43 -2.91575 -0.00002 0.00000 -0.13831 -0.13821 -3.05396 Item Value Threshold Converged? Maximum Force 0.000241 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.303713 0.001800 NO RMS Displacement 0.082426 0.001200 NO Predicted change in Energy=-6.336237D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.300661 -0.027904 -0.385265 2 6 0 -0.203852 1.272275 -0.359009 3 1 0 -0.374325 -0.849498 -0.243020 4 1 0 -1.259621 1.413775 -0.197848 5 6 0 1.740690 1.985489 1.611117 6 1 0 2.502005 2.720876 1.385165 7 1 0 0.908748 2.346790 2.165086 8 6 0 2.093591 0.653438 1.663746 9 1 0 3.110103 0.365685 1.558151 10 1 0 1.472425 -0.040921 2.203306 11 6 0 0.611580 2.366894 -0.261782 12 1 0 1.577661 2.381211 -0.723658 13 1 0 0.179993 3.335702 -0.090520 14 6 0 1.646932 -0.274215 -0.292626 15 1 0 2.021880 -1.272710 -0.165397 16 1 0 2.362574 0.413599 -0.693552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394879 0.000000 3 H 1.072780 2.131768 0.000000 4 H 2.132614 1.077331 2.430677 0.000000 5 C 3.180090 2.858551 3.993528 3.549799 0.000000 6 H 3.941589 3.530191 4.865370 4.285356 1.082334 7 H 3.537405 2.960324 4.202560 3.340030 1.062802 8 C 2.806648 3.122938 3.461962 3.909946 1.379010 9 H 3.438713 3.934426 4.106352 4.824574 2.121760 10 H 2.841460 3.331643 3.169983 3.917366 2.128143 11 C 2.418052 1.368420 3.364155 2.100932 2.219935 12 H 2.747558 2.129906 3.805095 3.043449 2.373679 13 H 3.378651 2.115929 4.224503 2.403708 2.674775 14 C 1.371750 2.412766 2.102116 3.362490 2.956229 15 H 2.135528 3.386490 2.434529 4.241050 3.721684 16 H 2.131069 2.726864 3.047788 3.790300 2.858160 6 7 8 9 10 6 H 0.000000 7 H 1.812922 0.000000 8 C 2.125725 2.126649 0.000000 9 H 2.438572 3.023097 1.061720 0.000000 10 H 3.058907 2.453641 1.076618 1.806528 0.000000 11 C 2.532083 2.445078 2.973205 3.682338 3.551800 12 H 2.327428 2.965380 2.991836 3.408428 3.800647 13 H 2.819113 2.568422 3.732807 4.486053 4.281776 14 C 3.537895 3.668097 2.210755 2.444529 2.512878 15 H 4.310857 4.446459 2.657246 2.615184 2.725796 16 H 3.108703 3.744683 2.384686 2.373028 3.064431 11 12 13 14 15 11 C 0.000000 12 H 1.070910 0.000000 13 H 1.074331 1.807041 0.000000 14 C 2.836963 2.691073 3.901827 0.000000 15 H 3.904478 3.722919 4.963428 1.074135 0.000000 16 H 2.658527 2.118606 3.696755 1.070501 1.799627 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 1.311470 -0.688610 -0.264900 2 6 0 1.286848 0.705559 -0.301941 3 1 0 1.851303 -1.218552 -1.025556 4 1 0 1.813372 1.210852 -1.094464 5 6 0 -1.568107 0.657280 -0.166980 6 1 0 -2.081086 1.077008 0.688667 7 1 0 -1.525130 1.283690 -1.024483 8 6 0 -1.494900 -0.713798 -0.295260 9 1 0 -1.999202 -1.342534 0.395841 10 1 0 -1.309052 -1.148813 -1.262384 11 6 0 0.414365 1.437869 0.456393 12 1 0 0.123234 1.113774 1.434684 13 1 0 0.322200 2.494618 0.286173 14 6 0 0.441371 -1.398178 0.523224 15 1 0 0.361822 -2.466227 0.441307 16 1 0 0.096264 -1.004544 1.456993 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4348253 3.6144551 2.3444515 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 227.3206188610 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= 5.79D-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\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\DA_TS_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.000554 0.001385 -0.008425 Ang= 0.98 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724194. 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) = -231.602164776 A.U. after 13 cycles NFock= 13 Conv=0.95D-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 0.005325563 -0.001734615 0.001336244 2 6 -0.003591054 0.001943492 0.000557695 3 1 -0.002327327 0.000159342 -0.000524169 4 1 0.001613732 -0.002256754 0.000007245 5 6 0.009676721 -0.003737594 -0.002435348 6 1 -0.004833322 -0.003332359 0.001217999 7 1 -0.004803977 0.001354080 0.003146033 8 6 -0.011997134 0.004719928 0.003384603 9 1 0.008610148 -0.002239231 -0.001757374 10 1 0.002935272 0.002652635 -0.001555780 11 6 0.001840954 0.000436139 -0.001868888 12 1 -0.000000090 -0.000423262 0.000011030 13 1 0.000456901 0.000231518 -0.000818363 14 6 -0.000166693 0.002729429 0.001145784 15 1 -0.002394049 -0.000956528 -0.000995957 16 1 -0.000345645 0.000453779 -0.000850754 ------------------------------------------------------------------- Cartesian Forces: Max 0.011997134 RMS 0.003389589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009025202 RMS 0.001659743 Search for a saddle point. Step number 33 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 23 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 --- -0.04805 0.00194 0.01348 0.01694 0.01993 Eigenvalues --- 0.02374 0.02717 0.03790 0.04319 0.04545 Eigenvalues --- 0.04685 0.05354 0.05565 0.06045 0.06351 Eigenvalues --- 0.06579 0.06874 0.07708 0.08768 0.09048 Eigenvalues --- 0.10472 0.10968 0.12099 0.14772 0.17848 Eigenvalues --- 0.18268 0.24218 0.27985 0.28581 0.29090 Eigenvalues --- 0.29347 0.30045 0.30552 0.30939 0.40056 Eigenvalues --- 0.40271 0.40764 0.40978 0.42185 0.49504 Eigenvalues --- 0.72991 1.82710 Eigenvectors required to have negative eigenvalues: R9 R12 D7 D12 D15 1 0.54981 0.51196 0.27606 -0.24428 -0.20066 D10 R3 D9 A22 A25 1 0.19010 -0.13928 -0.12523 -0.12054 -0.11115 RFO step: Lambda0=3.825432298D-05 Lambda=-1.63903906D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04475402 RMS(Int)= 0.00108705 Iteration 2 RMS(Cart)= 0.00135982 RMS(Int)= 0.00034704 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00034704 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63594 -0.00071 0.00000 0.00023 0.00043 2.63637 R2 2.02726 0.00127 0.00000 0.00368 0.00368 2.03094 R3 2.59223 -0.00327 0.00000 -0.00309 -0.00290 2.58933 R4 2.03586 -0.00188 0.00000 -0.00601 -0.00601 2.02985 R5 2.58594 0.00064 0.00000 0.00335 0.00337 2.58931 R6 2.04532 -0.00592 0.00000 -0.01868 -0.01868 2.02663 R7 2.00840 0.00586 0.00000 0.01680 0.01680 2.02520 R8 2.60595 -0.00496 0.00000 -0.00476 -0.00495 2.60100 R9 4.19507 0.00121 0.00000 -0.00267 -0.00275 4.19232 R10 2.00636 0.00903 0.00000 0.02637 0.02637 2.03273 R11 2.03451 -0.00418 0.00000 -0.01261 -0.01261 2.02191 R12 4.17772 0.00047 0.00000 -0.02031 -0.02037 4.15735 R13 2.02373 -0.00001 0.00000 -0.00009 -0.00009 2.02364 R14 2.03019 -0.00011 0.00000 -0.00009 -0.00009 2.03010 R15 2.02982 -0.00006 0.00000 0.00049 0.00049 2.03032 R16 2.02295 0.00038 0.00000 0.00086 0.00086 2.02382 A1 2.07578 -0.00181 0.00000 -0.01483 -0.01489 2.06089 A2 2.11890 0.00005 0.00000 0.00117 0.00101 2.11991 A3 2.06126 0.00189 0.00000 0.01708 0.01713 2.07839 A4 2.07110 -0.00161 0.00000 -0.01050 -0.01040 2.06070 A5 2.13107 -0.00076 0.00000 -0.00736 -0.00763 2.12343 A6 2.05813 0.00240 0.00000 0.01755 0.01768 2.07582 A7 2.01357 -0.00008 0.00000 -0.00101 -0.00089 2.01268 A8 2.07632 0.00023 0.00000 0.00926 0.00936 2.08568 A9 1.63575 -0.00097 0.00000 -0.02852 -0.02792 1.60782 A10 2.10459 -0.00012 0.00000 -0.00764 -0.00770 2.09689 A11 1.55400 0.00042 0.00000 0.02393 0.02471 1.57871 A12 1.90532 0.00042 0.00000 0.00246 0.00093 1.90625 A13 2.09788 -0.00006 0.00000 -0.00590 -0.00592 2.09196 A14 2.08801 0.00007 0.00000 0.00420 0.00439 2.09240 A15 1.89636 -0.00014 0.00000 0.00843 0.00689 1.90325 A16 2.01246 0.00002 0.00000 -0.00268 -0.00274 2.00972 A17 1.56250 -0.00006 0.00000 0.01129 0.01204 1.57453 A18 1.62713 0.00013 0.00000 -0.01044 -0.00989 1.61724 A19 1.79835 -0.00073 0.00000 -0.01641 -0.01711 1.78124 A20 2.11486 0.00019 0.00000 -0.00298 -0.00297 2.11188 A21 2.08666 -0.00007 0.00000 0.00404 0.00421 2.09087 A22 1.47800 0.00031 0.00000 0.01286 0.01290 1.49089 A23 1.79750 0.00051 0.00000 0.00603 0.00651 1.80402 A24 2.00325 -0.00013 0.00000 -0.00180 -0.00189 2.00136 A25 1.75453 0.00036 0.00000 0.01367 0.01316 1.76769 A26 2.11472 -0.00150 0.00000 -0.02112 -0.02146 2.09326 A27 2.11231 -0.00003 0.00000 -0.00741 -0.00772 2.10459 A28 1.78720 0.00096 0.00000 0.02168 0.02237 1.80956 A29 1.49749 0.00041 0.00000 0.01141 0.01148 1.50897 A30 1.99136 0.00095 0.00000 0.01148 0.01096 2.00232 D1 -0.00173 0.00046 0.00000 0.01189 0.01178 0.01005 D2 2.90680 0.00088 0.00000 0.01267 0.01237 2.91916 D3 -2.88992 -0.00044 0.00000 -0.00614 -0.00586 -2.89578 D4 0.01861 -0.00002 0.00000 -0.00536 -0.00527 0.01334 D5 1.03292 0.00040 0.00000 -0.00167 -0.00204 1.03088 D6 2.98016 0.00121 0.00000 0.02603 0.02558 3.00574 D7 -0.56271 -0.00030 0.00000 -0.02198 -0.02193 -0.58464 D8 -1.85729 0.00003 0.00000 -0.01509 -0.01534 -1.87264 D9 0.08994 0.00083 0.00000 0.01261 0.01228 0.10222 D10 2.83025 -0.00067 0.00000 -0.03540 -0.03523 2.79503 D11 -0.99681 -0.00013 0.00000 -0.01662 -0.01615 -1.01295 D12 0.60291 -0.00016 0.00000 -0.01203 -0.01192 0.59099 D13 -2.97536 -0.00021 0.00000 -0.01441 -0.01409 -2.98944 D14 1.91338 -0.00022 0.00000 -0.01939 -0.01916 1.89421 D15 -2.77009 -0.00025 0.00000 -0.01480 -0.01494 -2.78503 D16 -0.06517 -0.00031 0.00000 -0.01718 -0.01711 -0.08228 D17 0.08158 -0.00012 0.00000 -0.04283 -0.04282 0.03875 D18 2.77230 -0.00004 0.00000 -0.05446 -0.05407 2.71824 D19 -1.67665 0.00007 0.00000 -0.05972 -0.05959 -1.73624 D20 -2.59982 -0.00019 0.00000 -0.04412 -0.04454 -2.64435 D21 0.09091 -0.00011 0.00000 -0.05575 -0.05578 0.03513 D22 1.92514 0.00000 0.00000 -0.06101 -0.06130 1.86384 D23 1.92673 -0.00093 0.00000 -0.07215 -0.07245 1.85428 D24 -1.66573 -0.00085 0.00000 -0.08378 -0.08369 -1.74943 D25 0.16850 -0.00074 0.00000 -0.08904 -0.08921 0.07929 D26 2.85741 0.00060 0.00000 0.08518 0.08520 2.94262 D27 0.74904 0.00035 0.00000 0.08597 0.08612 0.83516 D28 -1.24475 0.00043 0.00000 0.08509 0.08519 -1.15957 D29 -1.41235 0.00053 0.00000 0.08535 0.08512 -1.32723 D30 2.76247 0.00029 0.00000 0.08614 0.08604 2.84850 D31 0.76867 0.00036 0.00000 0.08527 0.08510 0.85378 D32 0.72047 0.00065 0.00000 0.08718 0.08711 0.80758 D33 -1.38790 0.00041 0.00000 0.08798 0.08802 -1.29987 D34 2.90149 0.00048 0.00000 0.08710 0.08709 2.98858 D35 -1.02241 -0.00032 0.00000 0.07270 0.07276 -0.94965 D36 3.07152 0.00081 0.00000 0.08196 0.08196 -3.12971 D37 1.08592 -0.00027 0.00000 0.06748 0.06747 1.15340 D38 3.13360 -0.00021 0.00000 0.07292 0.07287 -3.07671 D39 0.94434 0.00092 0.00000 0.08218 0.08207 1.02641 D40 -1.04125 -0.00016 0.00000 0.06770 0.06758 -0.97367 D41 1.12089 -0.00023 0.00000 0.07512 0.07516 1.19605 D42 -1.06837 0.00090 0.00000 0.08438 0.08436 -0.98401 D43 -3.05396 -0.00018 0.00000 0.06990 0.06987 -2.98409 Item Value Threshold Converged? Maximum Force 0.009025 0.000450 NO RMS Force 0.001660 0.000300 NO Maximum Displacement 0.164317 0.001800 NO RMS Displacement 0.044730 0.001200 NO Predicted change in Energy=-9.349521D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.293010 -0.019847 -0.369924 2 6 0 -0.198204 1.285898 -0.362333 3 1 0 -0.405973 -0.824123 -0.229908 4 1 0 -1.251485 1.428780 -0.207472 5 6 0 1.708028 1.975449 1.627617 6 1 0 2.423307 2.750060 1.431404 7 1 0 0.845016 2.279207 2.185705 8 6 0 2.120502 0.662559 1.652790 9 1 0 3.160083 0.424992 1.511686 10 1 0 1.559377 -0.062055 2.204931 11 6 0 0.637485 2.368263 -0.275353 12 1 0 1.609016 2.352568 -0.725493 13 1 0 0.226133 3.350075 -0.130717 14 6 0 1.635018 -0.279646 -0.275020 15 1 0 1.978339 -1.290874 -0.157221 16 1 0 2.351389 0.389182 -0.706798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395106 0.000000 3 H 1.074728 2.124357 0.000000 4 H 2.123764 1.074149 2.406442 0.000000 5 C 3.158109 2.840617 3.969509 3.524927 0.000000 6 H 3.931327 3.497654 4.851759 4.235067 1.072448 7 H 3.481608 2.927024 4.126840 3.293302 1.071690 8 C 2.810120 3.134593 3.483941 3.926572 1.376390 9 H 3.458097 3.940964 4.160551 4.839940 2.127398 10 H 2.869729 3.390711 3.220526 3.992897 2.122926 11 C 2.414680 1.370203 3.358899 2.110792 2.218481 12 H 2.736176 2.129722 3.794358 3.050278 2.385194 13 H 3.379063 2.120032 4.222952 2.424999 2.679057 14 C 1.370214 2.412313 2.112850 3.354874 2.951408 15 H 2.121576 3.379226 2.430655 4.222653 3.731967 16 H 2.125491 2.724552 3.050013 3.782960 2.894762 6 7 8 9 10 6 H 0.000000 7 H 1.811539 0.000000 8 C 2.120935 2.127067 0.000000 9 H 2.440333 3.041701 1.075675 0.000000 10 H 3.041827 2.447895 1.069947 1.811094 0.000000 11 C 2.499590 2.471397 2.970943 3.651480 3.592790 12 H 2.339503 3.010673 2.962091 3.335615 3.797402 13 H 2.761849 2.625944 3.740625 4.456642 4.344586 14 C 3.565445 3.636894 2.199976 2.452479 2.490628 15 H 4.364731 4.418053 2.666880 2.669450 2.695419 16 H 3.186036 3.769340 2.386566 2.361554 3.051076 11 12 13 14 15 11 C 0.000000 12 H 1.070862 0.000000 13 H 1.074283 1.805864 0.000000 14 C 2.829575 2.670609 3.896236 0.000000 15 H 3.898863 3.705942 4.960780 1.074397 0.000000 16 H 2.653371 2.099131 3.689914 1.070958 1.806596 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 1.289276 -0.710837 -0.278158 2 6 0 1.300034 0.684088 -0.297830 3 1 0 1.828151 -1.231808 -1.048381 4 1 0 1.838637 1.174295 -1.087387 5 6 0 -1.538936 0.692369 -0.201463 6 1 0 -2.040810 1.179841 0.611334 7 1 0 -1.453242 1.270316 -1.099880 8 6 0 -1.520643 -0.682663 -0.259796 9 1 0 -2.038366 -1.257357 0.487711 10 1 0 -1.388265 -1.174640 -1.200658 11 6 0 0.443507 1.420984 0.477285 12 1 0 0.142382 1.077707 1.445909 13 1 0 0.378234 2.484208 0.338086 14 6 0 0.409390 -1.408227 0.507294 15 1 0 0.335562 -2.475837 0.411978 16 1 0 0.101958 -1.021005 1.457292 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4415899 3.6239366 2.3519472 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 227.4923920275 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= 5.73D-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\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\DA_TS_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 0.000364 -0.000882 0.011269 Ang= 1.30 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724168. 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) = -231.603060364 A.U. after 12 cycles NFock= 12 Conv=0.55D-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 -0.001024903 0.000931253 0.000192687 2 6 0.000739283 -0.000475560 -0.000003499 3 1 0.000446283 -0.000120229 0.000081783 4 1 -0.000252660 0.000279811 0.000014879 5 6 -0.001725189 -0.001268471 0.000622900 6 1 0.000343811 0.001069980 -0.000088815 7 1 0.000690530 -0.000397203 -0.000262357 8 6 0.001862190 0.000443294 -0.000941556 9 1 -0.001369276 0.000520570 0.000134660 10 1 -0.000096419 -0.000494730 0.000592339 11 6 0.000189602 -0.000224195 0.000117450 12 1 -0.000041465 -0.000374490 -0.000038271 13 1 0.000200677 0.000115561 -0.000207844 14 6 -0.000331507 0.000096115 -0.000716985 15 1 0.000084304 0.000103990 0.000221712 16 1 0.000284738 -0.000205696 0.000280918 ------------------------------------------------------------------- Cartesian Forces: Max 0.001862190 RMS 0.000622502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001455965 RMS 0.000288523 Search for a saddle point. Step number 34 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 16 17 21 22 23 25 26 27 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 --- -0.03578 0.00096 0.01393 0.01712 0.01938 Eigenvalues --- 0.02466 0.02728 0.03781 0.04372 0.04598 Eigenvalues --- 0.04703 0.05327 0.05557 0.05979 0.06281 Eigenvalues --- 0.06690 0.07012 0.07670 0.08834 0.09056 Eigenvalues --- 0.10436 0.10834 0.12035 0.14811 0.17865 Eigenvalues --- 0.17929 0.24261 0.28067 0.28583 0.29207 Eigenvalues --- 0.29505 0.30050 0.30809 0.31066 0.40057 Eigenvalues --- 0.40274 0.40819 0.40981 0.42421 0.49543 Eigenvalues --- 0.73037 1.82234 Eigenvectors required to have negative eigenvalues: R9 R12 D7 D12 D10 1 0.56026 0.51518 0.29256 -0.21252 0.19783 D15 R3 D9 A29 A25 1 -0.16387 -0.13507 -0.13103 -0.12759 -0.10740 RFO step: Lambda0=1.875717571D-06 Lambda=-5.68794440D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06405750 RMS(Int)= 0.00226384 Iteration 2 RMS(Cart)= 0.00276446 RMS(Int)= 0.00077256 Iteration 3 RMS(Cart)= 0.00000148 RMS(Int)= 0.00077256 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63637 -0.00077 0.00000 -0.00307 -0.00265 2.63372 R2 2.03094 -0.00019 0.00000 -0.00169 -0.00169 2.02926 R3 2.58933 0.00014 0.00000 -0.00321 -0.00306 2.58627 R4 2.02985 0.00029 0.00000 0.00283 0.00283 2.03268 R5 2.58931 -0.00039 0.00000 -0.00342 -0.00312 2.58619 R6 2.02663 0.00102 0.00000 0.01051 0.01051 2.03714 R7 2.02520 -0.00081 0.00000 -0.00704 -0.00704 2.01816 R8 2.60100 -0.00050 0.00000 -0.00058 -0.00101 2.60000 R9 4.19232 -0.00015 0.00000 -0.01587 -0.01610 4.17622 R10 2.03273 -0.00146 0.00000 -0.01408 -0.01408 2.01866 R11 2.02191 0.00069 0.00000 0.00698 0.00698 2.02888 R12 4.15735 -0.00003 0.00000 0.04540 0.04534 4.20270 R13 2.02364 -0.00002 0.00000 -0.00049 -0.00049 2.02314 R14 2.03010 0.00000 0.00000 -0.00004 -0.00004 2.03006 R15 2.03032 -0.00005 0.00000 -0.00067 -0.00067 2.02964 R16 2.02382 -0.00005 0.00000 -0.00116 -0.00116 2.02266 A1 2.06089 0.00052 0.00000 0.01319 0.01326 2.07416 A2 2.11991 -0.00020 0.00000 0.00026 -0.00015 2.11976 A3 2.07839 -0.00031 0.00000 -0.01091 -0.01076 2.06764 A4 2.06070 0.00027 0.00000 0.00896 0.00894 2.06964 A5 2.12343 0.00000 0.00000 -0.00353 -0.00379 2.11964 A6 2.07582 -0.00026 0.00000 -0.00496 -0.00480 2.07102 A7 2.01268 -0.00010 0.00000 -0.00686 -0.00656 2.00612 A8 2.08568 0.00006 0.00000 0.00593 0.00584 2.09152 A9 1.60782 -0.00021 0.00000 -0.03781 -0.03613 1.57169 A10 2.09689 0.00004 0.00000 -0.00163 -0.00149 2.09541 A11 1.57871 0.00022 0.00000 0.04280 0.04413 1.62284 A12 1.90625 -0.00002 0.00000 -0.00032 -0.00405 1.90220 A13 2.09196 -0.00005 0.00000 -0.00632 -0.00615 2.08581 A14 2.09240 0.00001 0.00000 0.00278 0.00298 2.09538 A15 1.90325 -0.00017 0.00000 0.00269 -0.00081 1.90243 A16 2.00972 0.00000 0.00000 0.00151 0.00149 2.01121 A17 1.57453 0.00012 0.00000 0.02513 0.02643 1.60097 A18 1.61724 0.00015 0.00000 -0.02284 -0.02124 1.59599 A19 1.78124 0.00006 0.00000 -0.01686 -0.01854 1.76270 A20 2.11188 0.00002 0.00000 -0.00490 -0.00475 2.10713 A21 2.09087 -0.00009 0.00000 0.00133 0.00151 2.09238 A22 1.49089 0.00002 0.00000 0.01428 0.01426 1.50515 A23 1.80402 0.00000 0.00000 0.00432 0.00553 1.80955 A24 2.00136 0.00004 0.00000 0.00342 0.00329 2.00465 A25 1.76769 0.00007 0.00000 0.00712 0.00576 1.77345 A26 2.09326 0.00011 0.00000 0.00509 0.00523 2.09850 A27 2.10459 0.00013 0.00000 0.01579 0.01563 2.12022 A28 1.80956 -0.00026 0.00000 -0.01729 -0.01624 1.79333 A29 1.50897 -0.00009 0.00000 -0.02558 -0.02554 1.48343 A30 2.00232 -0.00013 0.00000 -0.00601 -0.00657 1.99575 D1 0.01005 -0.00008 0.00000 -0.01703 -0.01693 -0.00688 D2 2.91916 -0.00009 0.00000 -0.01534 -0.01578 2.90338 D3 -2.89578 -0.00009 0.00000 -0.02785 -0.02730 -2.92307 D4 0.01334 -0.00010 0.00000 -0.02616 -0.02615 -0.01281 D5 1.03088 0.00018 0.00000 -0.00155 -0.00271 1.02817 D6 3.00574 -0.00004 0.00000 -0.01562 -0.01639 2.98935 D7 -0.58464 0.00022 0.00000 0.02088 0.02065 -0.56400 D8 -1.87264 0.00007 0.00000 -0.01566 -0.01620 -1.88884 D9 0.10222 -0.00016 0.00000 -0.02973 -0.02988 0.07234 D10 2.79503 0.00010 0.00000 0.00677 0.00716 2.80218 D11 -1.01295 -0.00011 0.00000 -0.02555 -0.02428 -1.03723 D12 0.59099 -0.00004 0.00000 -0.01996 -0.01966 0.57133 D13 -2.98944 -0.00011 0.00000 -0.01952 -0.01869 -3.00813 D14 1.89421 -0.00005 0.00000 -0.02204 -0.02136 1.87285 D15 -2.78503 0.00001 0.00000 -0.01645 -0.01673 -2.80177 D16 -0.08228 -0.00006 0.00000 -0.01601 -0.01577 -0.09805 D17 0.03875 0.00006 0.00000 -0.06487 -0.06484 -0.02609 D18 2.71824 -0.00005 0.00000 -0.06943 -0.06853 2.64970 D19 -1.73624 0.00004 0.00000 -0.09497 -0.09432 -1.83055 D20 -2.64435 0.00009 0.00000 -0.05686 -0.05775 -2.70211 D21 0.03513 -0.00001 0.00000 -0.06142 -0.06145 -0.02632 D22 1.86384 0.00007 0.00000 -0.08695 -0.08723 1.77661 D23 1.85428 -0.00019 0.00000 -0.10949 -0.10980 1.74447 D24 -1.74943 -0.00029 0.00000 -0.11406 -0.11350 -1.86293 D25 0.07929 -0.00021 0.00000 -0.13959 -0.13928 -0.05999 D26 2.94262 0.00030 0.00000 0.12199 0.12233 3.06495 D27 0.83516 0.00027 0.00000 0.12470 0.12509 0.96025 D28 -1.15957 0.00023 0.00000 0.11790 0.11824 -1.04132 D29 -1.32723 0.00020 0.00000 0.11604 0.11579 -1.21144 D30 2.84850 0.00017 0.00000 0.11876 0.11854 2.96705 D31 0.85378 0.00013 0.00000 0.11196 0.11170 0.96548 D32 0.80758 0.00033 0.00000 0.13208 0.13216 0.93974 D33 -1.29987 0.00030 0.00000 0.13480 0.13491 -1.16496 D34 2.98858 0.00026 0.00000 0.12799 0.12807 3.11665 D35 -0.94965 0.00006 0.00000 0.11590 0.11596 -0.83368 D36 -3.12971 0.00001 0.00000 0.11428 0.11438 -3.01533 D37 1.15340 0.00018 0.00000 0.12735 0.12723 1.28063 D38 -3.07671 0.00009 0.00000 0.11186 0.11179 -2.96492 D39 1.02641 0.00005 0.00000 0.11025 0.11021 1.13662 D40 -0.97367 0.00021 0.00000 0.12331 0.12306 -0.85061 D41 1.19605 0.00009 0.00000 0.10960 0.10980 1.30585 D42 -0.98401 0.00004 0.00000 0.10799 0.10822 -0.87579 D43 -2.98409 0.00021 0.00000 0.12106 0.12107 -2.86302 Item Value Threshold Converged? Maximum Force 0.001456 0.000450 NO RMS Force 0.000289 0.000300 YES Maximum Displacement 0.239806 0.001800 NO RMS Displacement 0.064123 0.001200 NO Predicted change in Energy=-3.885889D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.269342 -0.009761 -0.358504 2 6 0 -0.189786 1.306103 -0.369434 3 1 0 -0.436716 -0.803441 -0.201414 4 1 0 -1.240622 1.485683 -0.226221 5 6 0 1.655505 1.958852 1.650316 6 1 0 2.312292 2.799401 1.494714 7 1 0 0.770480 2.175897 2.207246 8 6 0 2.164370 0.680639 1.635625 9 1 0 3.204845 0.530700 1.445791 10 1 0 1.686277 -0.095038 2.203473 11 6 0 0.674077 2.364407 -0.287791 12 1 0 1.653524 2.305393 -0.716031 13 1 0 0.290089 3.361271 -0.174434 14 6 0 1.604623 -0.299599 -0.280587 15 1 0 1.930514 -1.312285 -0.132853 16 1 0 2.342229 0.342264 -0.716002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393706 0.000000 3 H 1.073836 2.130583 0.000000 4 H 2.129283 1.075647 2.426308 0.000000 5 C 3.135641 2.812574 3.928938 3.483222 0.000000 6 H 3.936935 3.459102 4.838840 4.160610 1.078010 7 H 3.407538 2.884082 4.016892 3.231514 1.067965 8 C 2.836253 3.154919 3.513239 3.963399 1.375858 9 H 3.487801 3.926807 4.213571 4.844564 2.117050 10 H 2.928943 3.478888 3.285181 4.119325 2.127297 11 C 2.409457 1.368551 3.358062 2.107610 2.209963 12 H 2.720979 2.125206 3.781374 3.047609 2.391588 13 H 3.376117 2.119438 4.227742 2.421485 2.675978 14 C 1.368595 2.409580 2.104089 3.359406 2.971796 15 H 2.122965 3.377513 2.422272 4.230065 3.735727 16 H 2.132741 2.731335 3.049586 3.792640 2.946932 6 7 8 9 10 6 H 0.000000 7 H 1.809322 0.000000 8 C 2.128589 2.122611 0.000000 9 H 2.438453 3.035230 1.068226 0.000000 10 H 3.044998 2.448642 1.073639 1.808778 0.000000 11 C 2.459734 2.504004 2.958981 3.573873 3.644148 12 H 2.359112 3.056482 2.903631 3.198376 3.779768 13 H 2.681615 2.703384 3.738319 4.374136 4.421522 14 C 3.640919 3.607379 2.223971 2.496094 2.493806 15 H 4.438546 4.357654 2.674686 2.740917 2.645706 16 H 3.305402 3.791831 2.382494 2.335158 3.024044 11 12 13 14 15 11 C 0.000000 12 H 1.070602 0.000000 13 H 1.074261 1.807529 0.000000 14 C 2.821859 2.641588 3.891174 0.000000 15 H 3.888534 3.674835 4.953266 1.074041 0.000000 16 H 2.656154 2.080430 3.690390 1.070344 1.801973 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 1.292508 -0.692965 -0.302728 2 6 0 1.291180 0.700651 -0.286980 3 1 0 1.819363 -1.201609 -1.088112 4 1 0 1.824618 1.224535 -1.060289 5 6 0 -1.521159 0.690136 -0.252189 6 1 0 -2.028148 1.259536 0.509946 7 1 0 -1.404253 1.192952 -1.187100 8 6 0 -1.542120 -0.684823 -0.207085 9 1 0 -2.041878 -1.177272 0.598423 10 1 0 -1.465298 -1.253845 -1.114285 11 6 0 0.427287 1.404872 0.507182 12 1 0 0.119073 1.018804 1.456994 13 1 0 0.361268 2.472762 0.410807 14 6 0 0.440156 -1.416880 0.486256 15 1 0 0.357682 -2.480238 0.359643 16 1 0 0.130469 -1.061571 1.447238 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4445713 3.6162972 2.3545978 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 227.5187203530 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= 5.66D-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\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\DA_TS_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001305 -0.001566 -0.002103 Ang= -0.34 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724153. 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) = -231.603032862 A.U. after 13 cycles NFock= 13 Conv=0.82D-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 0.002561505 -0.002291223 -0.001043389 2 6 -0.002209321 0.001691021 0.000049593 3 1 -0.001179246 0.000518578 0.000132102 4 1 0.000736937 -0.000822159 0.000050460 5 6 0.005632264 0.000978268 -0.000472995 6 1 -0.001652858 -0.002622432 0.000115595 7 1 -0.002277178 0.000303983 0.000564531 8 6 -0.005127714 0.001867711 0.003613136 9 1 0.003995198 -0.001147178 -0.001112783 10 1 0.000398399 0.001346817 -0.001866648 11 6 -0.000953918 0.000043150 -0.000838405 12 1 0.000197386 0.000494386 0.000410095 13 1 0.000301113 0.000087953 0.000189894 14 6 0.000942606 -0.000585778 0.001447519 15 1 -0.000658911 -0.000466200 -0.000581142 16 1 -0.000706262 0.000603100 -0.000657562 ------------------------------------------------------------------- Cartesian Forces: Max 0.005632264 RMS 0.001745738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004250182 RMS 0.000787045 Search for a saddle point. Step number 35 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 15 16 17 20 21 23 24 25 26 27 28 29 30 31 32 34 35 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 0 Eigenvalues --- -0.03916 0.00229 0.01312 0.01746 0.02000 Eigenvalues --- 0.02517 0.02718 0.03772 0.04327 0.04662 Eigenvalues --- 0.04897 0.05285 0.05558 0.06081 0.06304 Eigenvalues --- 0.06697 0.07030 0.07691 0.08741 0.09158 Eigenvalues --- 0.10572 0.10860 0.12023 0.14871 0.17842 Eigenvalues --- 0.17947 0.24273 0.28148 0.28583 0.29165 Eigenvalues --- 0.29675 0.30052 0.30909 0.31562 0.40056 Eigenvalues --- 0.40272 0.40785 0.40979 0.42319 0.49606 Eigenvalues --- 0.72983 1.81441 Eigenvectors required to have negative eigenvalues: R9 R12 D7 D10 D12 1 0.53493 0.53386 0.31302 0.22599 -0.21470 D15 R3 A29 A25 D9 1 -0.18308 -0.13690 -0.12661 -0.11628 -0.11472 RFO step: Lambda0=2.960466111D-05 Lambda=-3.65770428D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02356327 RMS(Int)= 0.00032846 Iteration 2 RMS(Cart)= 0.00038137 RMS(Int)= 0.00011465 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00011465 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63372 0.00160 0.00000 0.00140 0.00145 2.63518 R2 2.02926 0.00041 0.00000 0.00125 0.00125 2.03050 R3 2.58627 -0.00037 0.00000 0.00293 0.00292 2.58919 R4 2.03268 -0.00085 0.00000 -0.00216 -0.00216 2.03052 R5 2.58619 0.00063 0.00000 0.00255 0.00262 2.58880 R6 2.03714 -0.00307 0.00000 -0.00844 -0.00844 2.02871 R7 2.01816 0.00224 0.00000 0.00550 0.00550 2.02366 R8 2.60000 -0.00140 0.00000 0.00038 0.00033 2.60032 R9 4.17622 0.00073 0.00000 -0.00124 -0.00128 4.17495 R10 2.01866 0.00425 0.00000 0.01087 0.01087 2.02953 R11 2.02888 -0.00214 0.00000 -0.00572 -0.00572 2.02316 R12 4.20270 0.00083 0.00000 -0.02339 -0.02339 4.17930 R13 2.02314 -0.00001 0.00000 0.00030 0.00030 2.02344 R14 2.03006 -0.00001 0.00000 0.00004 0.00004 2.03010 R15 2.02964 0.00016 0.00000 0.00045 0.00045 2.03009 R16 2.02266 0.00014 0.00000 0.00082 0.00082 2.02348 A1 2.07416 -0.00141 0.00000 -0.00996 -0.00993 2.06423 A2 2.11976 0.00033 0.00000 0.00078 0.00069 2.12045 A3 2.06764 0.00104 0.00000 0.00780 0.00783 2.07546 A4 2.06964 -0.00059 0.00000 -0.00493 -0.00495 2.06470 A5 2.11964 -0.00027 0.00000 0.00019 0.00018 2.11982 A6 2.07102 0.00082 0.00000 0.00445 0.00447 2.07548 A7 2.00612 0.00019 0.00000 0.00373 0.00379 2.00991 A8 2.09152 0.00003 0.00000 -0.00094 -0.00100 2.09052 A9 1.57169 0.00002 0.00000 0.01515 0.01539 1.58708 A10 2.09541 -0.00008 0.00000 -0.00191 -0.00187 2.09354 A11 1.62284 -0.00051 0.00000 -0.01928 -0.01912 1.60372 A12 1.90220 0.00019 0.00000 0.00285 0.00232 1.90452 A13 2.08581 0.00026 0.00000 0.00391 0.00396 2.08977 A14 2.09538 0.00002 0.00000 -0.00085 -0.00084 2.09455 A15 1.90243 0.00051 0.00000 0.00301 0.00253 1.90497 A16 2.01121 -0.00005 0.00000 -0.00106 -0.00109 2.01012 A17 1.60097 -0.00046 0.00000 -0.01110 -0.01094 1.59003 A18 1.59599 -0.00062 0.00000 0.00302 0.00326 1.59925 A19 1.76270 0.00007 0.00000 0.00996 0.00972 1.77242 A20 2.10713 0.00011 0.00000 0.00112 0.00116 2.10830 A21 2.09238 0.00027 0.00000 0.00156 0.00157 2.09395 A22 1.50515 -0.00039 0.00000 -0.00559 -0.00561 1.49954 A23 1.80955 -0.00010 0.00000 -0.00406 -0.00390 1.80565 A24 2.00465 -0.00023 0.00000 -0.00326 -0.00329 2.00136 A25 1.77345 -0.00008 0.00000 0.00001 -0.00016 1.77329 A26 2.09850 -0.00040 0.00000 -0.00515 -0.00519 2.09331 A27 2.12022 -0.00042 0.00000 -0.01120 -0.01132 2.10890 A28 1.79333 0.00079 0.00000 0.01186 0.01201 1.80534 A29 1.48343 0.00013 0.00000 0.01453 0.01457 1.49800 A30 1.99575 0.00052 0.00000 0.00631 0.00607 2.00182 D1 -0.00688 0.00007 0.00000 0.00583 0.00587 -0.00101 D2 2.90338 0.00000 0.00000 0.00499 0.00495 2.90833 D3 -2.92307 0.00018 0.00000 0.01192 0.01199 -2.91108 D4 -0.01281 0.00011 0.00000 0.01108 0.01108 -0.00173 D5 1.02817 -0.00058 0.00000 -0.00222 -0.00239 1.02578 D6 2.98935 0.00017 0.00000 0.01018 0.01004 2.99939 D7 -0.56400 -0.00060 0.00000 -0.01711 -0.01711 -0.58110 D8 -1.88884 -0.00016 0.00000 0.00606 0.00600 -1.88284 D9 0.07234 0.00058 0.00000 0.01846 0.01843 0.09077 D10 2.80218 -0.00018 0.00000 -0.00882 -0.00872 2.79346 D11 -1.03723 0.00036 0.00000 0.00961 0.00981 -1.02742 D12 0.57133 -0.00004 0.00000 0.00923 0.00929 0.58062 D13 -3.00813 0.00031 0.00000 0.00691 0.00703 -3.00110 D14 1.87285 0.00011 0.00000 0.00756 0.00768 1.88053 D15 -2.80177 -0.00028 0.00000 0.00719 0.00715 -2.79462 D16 -0.09805 0.00006 0.00000 0.00486 0.00489 -0.09315 D17 -0.02609 -0.00013 0.00000 0.02169 0.02169 -0.00439 D18 2.64970 0.00042 0.00000 0.02623 0.02636 2.67606 D19 -1.83055 -0.00001 0.00000 0.03164 0.03175 -1.79880 D20 -2.70211 -0.00051 0.00000 0.01858 0.01846 -2.68365 D21 -0.02632 0.00004 0.00000 0.02312 0.02312 -0.00320 D22 1.77661 -0.00039 0.00000 0.02853 0.02852 1.80513 D23 1.74447 0.00004 0.00000 0.04196 0.04194 1.78641 D24 -1.86293 0.00059 0.00000 0.04650 0.04660 -1.81633 D25 -0.05999 0.00016 0.00000 0.05191 0.05199 -0.00800 D26 3.06495 -0.00028 0.00000 -0.04424 -0.04415 3.02079 D27 0.96025 -0.00032 0.00000 -0.04472 -0.04464 0.91560 D28 -1.04132 0.00001 0.00000 -0.03987 -0.03981 -1.08113 D29 -1.21144 -0.00010 0.00000 -0.04012 -0.04014 -1.25158 D30 2.96705 -0.00015 0.00000 -0.04060 -0.04062 2.92642 D31 0.96548 0.00019 0.00000 -0.03575 -0.03579 0.92969 D32 0.93974 -0.00036 0.00000 -0.04998 -0.04995 0.88979 D33 -1.16496 -0.00041 0.00000 -0.05046 -0.05043 -1.21540 D34 3.11665 -0.00007 0.00000 -0.04561 -0.04560 3.07105 D35 -0.83368 0.00009 0.00000 -0.04158 -0.04155 -0.87524 D36 -3.01533 0.00024 0.00000 -0.04075 -0.04071 -3.05603 D37 1.28063 -0.00032 0.00000 -0.05030 -0.05033 1.23030 D38 -2.96492 -0.00013 0.00000 -0.04186 -0.04184 -3.00676 D39 1.13662 0.00003 0.00000 -0.04103 -0.04099 1.09563 D40 -0.85061 -0.00053 0.00000 -0.05058 -0.05062 -0.90122 D41 1.30585 -0.00004 0.00000 -0.04047 -0.04043 1.26542 D42 -0.87579 0.00012 0.00000 -0.03963 -0.03958 -0.91537 D43 -2.86302 -0.00044 0.00000 -0.04918 -0.04921 -2.91223 Item Value Threshold Converged? Maximum Force 0.004250 0.000450 NO RMS Force 0.000787 0.000300 NO Maximum Displacement 0.090906 0.001800 NO RMS Displacement 0.023539 0.001200 NO Predicted change in Energy=-1.769054D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.279100 -0.014096 -0.362640 2 6 0 -0.193184 1.297961 -0.366697 3 1 0 -0.427972 -0.809054 -0.212199 4 1 0 -1.245070 1.461160 -0.220202 5 6 0 1.675367 1.967345 1.640866 6 1 0 2.352563 2.783179 1.472574 7 1 0 0.794467 2.214286 2.197473 8 6 0 2.148714 0.675290 1.641494 9 1 0 3.192576 0.490328 1.469522 10 1 0 1.638172 -0.081725 2.200496 11 6 0 0.661036 2.365521 -0.280992 12 1 0 1.637730 2.322569 -0.717742 13 1 0 0.269052 3.357881 -0.155882 14 6 0 1.617741 -0.292682 -0.274814 15 1 0 1.946741 -1.306668 -0.141915 16 1 0 2.344012 0.359191 -0.715447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394475 0.000000 3 H 1.074497 2.125678 0.000000 4 H 2.125973 1.074504 2.412797 0.000000 5 C 3.144790 2.823096 3.945413 3.499821 0.000000 6 H 3.935988 3.474136 4.844995 4.190010 1.073546 7 H 3.432997 2.896563 4.054808 3.251471 1.070877 8 C 2.826175 3.147227 3.504108 3.949845 1.376032 9 H 3.478448 3.935396 4.198208 4.846688 2.124350 10 H 2.901951 3.442075 3.258689 4.068582 2.124443 11 C 2.411455 1.369935 3.356873 2.110640 2.209287 12 H 2.726165 2.127276 3.785468 3.049608 2.385505 13 H 3.378325 2.121645 4.225206 2.427809 2.672006 14 C 1.370140 2.412060 2.110806 3.357772 2.963254 15 H 2.121436 3.378446 2.427307 4.225477 3.737795 16 H 2.127834 2.727688 3.049910 3.786966 2.930095 6 7 8 9 10 6 H 0.000000 7 H 1.810188 0.000000 8 C 2.124449 2.124054 0.000000 9 H 2.441884 3.041853 1.073980 0.000000 10 H 3.041036 2.446123 1.070611 1.810453 0.000000 11 C 2.471982 2.486657 2.960746 3.604073 3.619612 12 H 2.349602 3.036660 2.922435 3.249427 3.781104 13 H 2.706135 2.668736 3.736306 4.405881 4.388382 14 C 3.613066 3.615920 2.211592 2.477079 2.484367 15 H 4.415666 4.381505 2.673854 2.716252 2.661313 16 H 3.265460 3.785178 2.386050 2.347626 3.032382 11 12 13 14 15 11 C 0.000000 12 H 1.070761 0.000000 13 H 1.074282 1.805779 0.000000 14 C 2.825131 2.652569 3.893548 0.000000 15 H 3.893244 3.687604 4.957101 1.074277 0.000000 16 H 2.654528 2.086550 3.689270 1.070778 1.806059 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 1.294504 -0.695315 -0.292040 2 6 0 1.292972 0.699157 -0.289823 3 1 0 1.830624 -1.202424 -1.073039 4 1 0 1.828632 1.210367 -1.068470 5 6 0 -1.529530 0.687101 -0.233191 6 1 0 -2.038311 1.224056 0.544834 7 1 0 -1.421624 1.217761 -1.157059 8 6 0 -1.530925 -0.688918 -0.227417 9 1 0 -2.037780 -1.217792 0.557964 10 1 0 -1.427138 -1.228332 -1.146368 11 6 0 0.426038 1.411861 0.495798 12 1 0 0.121066 1.040072 1.452508 13 1 0 0.354436 2.478062 0.385474 14 6 0 0.430710 -1.413264 0.492621 15 1 0 0.361086 -2.479027 0.376984 16 1 0 0.126388 -1.046471 1.451483 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4447959 3.6224607 2.3538523 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 227.5309727165 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= 5.70D-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\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\DA_TS_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000265 0.001033 -0.000975 Ang= 0.17 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724156. 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) = -231.603206859 A.U. after 11 cycles NFock= 11 Conv=0.68D-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 0.000259631 -0.000180399 -0.000088361 2 6 -0.000009403 0.000117547 -0.000026983 3 1 0.000023618 0.000011117 0.000036139 4 1 0.000034267 -0.000040220 0.000042183 5 6 0.000052923 -0.000409197 0.000179958 6 1 0.000114691 0.000088437 -0.000079198 7 1 0.000020745 0.000008355 -0.000062510 8 6 0.000123777 0.000374579 -0.000005941 9 1 -0.000159085 -0.000001881 0.000008926 10 1 -0.000102083 -0.000063514 0.000046148 11 6 -0.000087082 -0.000037403 -0.000094424 12 1 0.000017465 0.000070391 0.000017995 13 1 0.000004879 -0.000000514 0.000028911 14 6 -0.000365193 0.000070361 0.000007829 15 1 0.000065320 0.000024554 -0.000023283 16 1 0.000005530 -0.000032213 0.000012610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000409197 RMS 0.000123342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000317387 RMS 0.000057523 Search for a saddle point. Step number 36 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 16 17 20 21 23 24 25 26 27 29 30 31 32 34 35 36 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 0 0 Eigenvalues --- -0.03836 0.00213 0.01366 0.01739 0.02003 Eigenvalues --- 0.02534 0.02735 0.03769 0.04299 0.04690 Eigenvalues --- 0.04964 0.05296 0.05575 0.06095 0.06300 Eigenvalues --- 0.06707 0.07011 0.07689 0.08729 0.09249 Eigenvalues --- 0.10566 0.10854 0.11987 0.14888 0.17790 Eigenvalues --- 0.17927 0.24273 0.28155 0.28583 0.29186 Eigenvalues --- 0.29698 0.30053 0.30926 0.31683 0.40056 Eigenvalues --- 0.40272 0.40746 0.40981 0.42187 0.49575 Eigenvalues --- 0.72999 1.79737 Eigenvectors required to have negative eigenvalues: R12 R9 D7 D10 D12 1 0.54176 0.52065 0.32108 0.22029 -0.21931 D15 R3 A29 D9 A25 1 -0.18129 -0.13586 -0.13239 -0.12802 -0.12000 RFO step: Lambda0=2.136963546D-07 Lambda=-4.28455934D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00442905 RMS(Int)= 0.00001019 Iteration 2 RMS(Cart)= 0.00001292 RMS(Int)= 0.00000327 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63518 0.00008 0.00000 0.00005 0.00005 2.63523 R2 2.03050 -0.00002 0.00000 -0.00009 -0.00009 2.03042 R3 2.58919 -0.00028 0.00000 -0.00034 -0.00034 2.58885 R4 2.03052 -0.00003 0.00000 -0.00006 -0.00006 2.03045 R5 2.58880 -0.00002 0.00000 -0.00008 -0.00008 2.58873 R6 2.02871 0.00015 0.00000 0.00082 0.00082 2.02953 R7 2.02366 -0.00005 0.00000 -0.00028 -0.00028 2.02339 R8 2.60032 -0.00032 0.00000 -0.00024 -0.00025 2.60008 R9 4.17495 0.00006 0.00000 0.00087 0.00087 4.17581 R10 2.02953 -0.00016 0.00000 -0.00079 -0.00079 2.02874 R11 2.02316 0.00012 0.00000 0.00063 0.00063 2.02379 R12 4.17930 0.00005 0.00000 -0.00403 -0.00403 4.17527 R13 2.02344 0.00001 0.00000 0.00005 0.00005 2.02350 R14 2.03010 0.00000 0.00000 0.00001 0.00001 2.03011 R15 2.03009 -0.00001 0.00000 0.00003 0.00003 2.03012 R16 2.02348 -0.00002 0.00000 0.00001 0.00001 2.02349 A1 2.06423 0.00001 0.00000 -0.00013 -0.00013 2.06410 A2 2.12045 0.00000 0.00000 -0.00025 -0.00025 2.12020 A3 2.07546 -0.00002 0.00000 -0.00003 -0.00003 2.07544 A4 2.06470 -0.00003 0.00000 -0.00074 -0.00074 2.06396 A5 2.11982 0.00000 0.00000 0.00041 0.00041 2.12023 A6 2.07548 0.00003 0.00000 0.00012 0.00012 2.07560 A7 2.00991 0.00001 0.00000 0.00022 0.00022 2.01013 A8 2.09052 0.00001 0.00000 -0.00074 -0.00074 2.08979 A9 1.58708 -0.00003 0.00000 0.00205 0.00206 1.58914 A10 2.09354 0.00000 0.00000 0.00058 0.00058 2.09412 A11 1.60372 -0.00002 0.00000 -0.00271 -0.00271 1.60101 A12 1.90452 0.00002 0.00000 0.00053 0.00051 1.90503 A13 2.08977 0.00000 0.00000 0.00021 0.00021 2.08998 A14 2.09455 -0.00001 0.00000 -0.00044 -0.00044 2.09410 A15 1.90497 0.00002 0.00000 -0.00010 -0.00011 1.90485 A16 2.01012 0.00001 0.00000 -0.00002 -0.00002 2.01010 A17 1.59003 -0.00002 0.00000 -0.00156 -0.00155 1.58848 A18 1.59925 -0.00002 0.00000 0.00224 0.00225 1.60150 A19 1.77242 -0.00004 0.00000 0.00095 0.00095 1.77336 A20 2.10830 0.00001 0.00000 0.00049 0.00049 2.10878 A21 2.09395 0.00003 0.00000 -0.00021 -0.00021 2.09374 A22 1.49954 0.00000 0.00000 -0.00034 -0.00034 1.49920 A23 1.80565 -0.00001 0.00000 -0.00062 -0.00061 1.80504 A24 2.00136 -0.00002 0.00000 -0.00028 -0.00028 2.00108 A25 1.77329 0.00002 0.00000 -0.00003 -0.00004 1.77326 A26 2.09331 0.00000 0.00000 0.00046 0.00046 2.09377 A27 2.10890 0.00003 0.00000 -0.00010 -0.00010 2.10880 A28 1.80534 -0.00001 0.00000 -0.00021 -0.00021 1.80513 A29 1.49800 -0.00002 0.00000 0.00134 0.00134 1.49934 A30 2.00182 -0.00003 0.00000 -0.00085 -0.00085 2.00098 D1 -0.00101 0.00000 0.00000 0.00097 0.00097 -0.00004 D2 2.90833 -0.00002 0.00000 -0.00003 -0.00003 2.90831 D3 -2.91108 0.00005 0.00000 0.00300 0.00300 -2.90808 D4 -0.00173 0.00002 0.00000 0.00200 0.00200 0.00026 D5 1.02578 -0.00003 0.00000 0.00025 0.00025 1.02602 D6 2.99939 -0.00002 0.00000 0.00018 0.00018 2.99957 D7 -0.58110 -0.00003 0.00000 -0.00130 -0.00130 -0.58240 D8 -1.88284 0.00001 0.00000 0.00230 0.00230 -1.88054 D9 0.09077 0.00002 0.00000 0.00224 0.00224 0.09301 D10 2.79346 0.00001 0.00000 0.00075 0.00075 2.79421 D11 -1.02742 0.00002 0.00000 0.00158 0.00158 -1.02584 D12 0.58062 0.00000 0.00000 0.00186 0.00186 0.58247 D13 -3.00110 0.00004 0.00000 0.00177 0.00177 -2.99933 D14 1.88053 -0.00002 0.00000 0.00047 0.00047 1.88100 D15 -2.79462 -0.00003 0.00000 0.00074 0.00074 -2.79388 D16 -0.09315 0.00000 0.00000 0.00066 0.00066 -0.09250 D17 -0.00439 0.00000 0.00000 0.00456 0.00456 0.00017 D18 2.67606 0.00002 0.00000 0.00394 0.00394 2.68000 D19 -1.79880 0.00001 0.00000 0.00647 0.00647 -1.79233 D20 -2.68365 -0.00003 0.00000 0.00436 0.00435 -2.67930 D21 -0.00320 -0.00001 0.00000 0.00373 0.00373 0.00053 D22 1.80513 -0.00002 0.00000 0.00626 0.00626 1.81139 D23 1.78641 -0.00001 0.00000 0.00712 0.00712 1.79353 D24 -1.81633 0.00000 0.00000 0.00650 0.00650 -1.80983 D25 -0.00800 -0.00001 0.00000 0.00903 0.00903 0.00103 D26 3.02079 -0.00003 0.00000 -0.00846 -0.00846 3.01233 D27 0.91560 -0.00004 0.00000 -0.00893 -0.00893 0.90668 D28 -1.08113 -0.00002 0.00000 -0.00854 -0.00854 -1.08967 D29 -1.25158 -0.00002 0.00000 -0.00824 -0.00824 -1.25982 D30 2.92642 -0.00003 0.00000 -0.00871 -0.00871 2.91771 D31 0.92969 -0.00001 0.00000 -0.00832 -0.00832 0.92136 D32 0.88979 -0.00003 0.00000 -0.00865 -0.00865 0.88114 D33 -1.21540 -0.00004 0.00000 -0.00911 -0.00911 -1.22451 D34 3.07105 -0.00002 0.00000 -0.00873 -0.00873 3.06232 D35 -0.87524 -0.00002 0.00000 -0.00770 -0.00770 -0.88294 D36 -3.05603 -0.00003 0.00000 -0.00811 -0.00811 -3.06414 D37 1.23030 0.00000 0.00000 -0.00754 -0.00754 1.22276 D38 -3.00676 -0.00002 0.00000 -0.00725 -0.00725 -3.01401 D39 1.09563 -0.00004 0.00000 -0.00766 -0.00766 1.08797 D40 -0.90122 0.00000 0.00000 -0.00709 -0.00709 -0.90832 D41 1.26542 -0.00003 0.00000 -0.00724 -0.00724 1.25818 D42 -0.91537 -0.00004 0.00000 -0.00766 -0.00766 -0.92303 D43 -2.91223 -0.00001 0.00000 -0.00709 -0.00709 -2.91931 Item Value Threshold Converged? Maximum Force 0.000317 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.016501 0.001800 NO RMS Displacement 0.004429 0.001200 NO Predicted change in Energy=-2.035292D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.280602 -0.014613 -0.363766 2 6 0 -0.193607 1.296780 -0.366471 3 1 0 -0.425297 -0.810596 -0.213556 4 1 0 -1.245587 1.457588 -0.218262 5 6 0 1.678529 1.967891 1.639102 6 1 0 2.360363 2.779804 1.467825 7 1 0 0.799622 2.221005 2.195806 8 6 0 2.145509 0.673663 1.642272 9 1 0 3.188525 0.483304 1.473692 10 1 0 1.629440 -0.080150 2.201161 11 6 0 0.658639 2.365834 -0.280387 12 1 0 1.634661 2.326160 -0.719018 13 1 0 0.264723 3.357100 -0.152631 14 6 0 1.619425 -0.291002 -0.274592 15 1 0 1.950473 -1.304499 -0.142928 16 1 0 2.345023 0.362219 -0.714352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394502 0.000000 3 H 1.074451 2.125581 0.000000 4 H 2.125512 1.074470 2.411961 0.000000 5 C 3.145792 2.824466 3.946950 3.501523 0.000000 6 H 3.935594 3.476603 4.845401 4.194522 1.073981 7 H 3.437846 2.899304 4.061533 3.254752 1.070731 8 C 2.824145 3.145599 3.500881 3.946600 1.375902 9 H 3.475657 3.935323 4.192933 4.844924 2.124017 10 H 2.898708 3.436884 3.253667 4.060052 2.124333 11 C 2.411721 1.369895 3.356947 2.110651 2.209745 12 H 2.727434 2.127552 3.786575 3.049754 2.385585 13 H 3.378354 2.121488 4.224870 2.427651 2.671901 14 C 1.369960 2.411758 2.110590 3.356938 2.961134 15 H 2.121566 3.378417 2.427594 4.224878 3.736057 16 H 2.127615 2.727465 3.049747 3.786610 2.925943 6 7 8 9 10 6 H 0.000000 7 H 1.810559 0.000000 8 C 2.124247 2.124165 0.000000 9 H 2.441271 3.041038 1.073564 0.000000 10 H 3.041606 2.446209 1.070943 1.810370 0.000000 11 C 2.474567 2.484429 2.961561 3.608467 3.617095 12 H 2.348345 3.033900 2.927013 3.258618 3.783887 13 H 2.711246 2.663078 3.736290 4.410470 4.383774 14 C 3.607611 3.617336 2.209459 2.473483 2.484736 15 H 4.409543 4.384440 2.671724 2.709700 2.663991 16 H 3.256817 3.783169 2.385473 2.348126 3.034463 11 12 13 14 15 11 C 0.000000 12 H 1.070790 0.000000 13 H 1.074290 1.805647 0.000000 14 C 2.825229 2.654671 3.893422 0.000000 15 H 3.893466 3.689620 4.957050 1.074293 0.000000 16 H 2.654560 2.088468 3.689511 1.070783 1.805586 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 1.293649 -0.697663 -0.290285 2 6 0 1.294070 0.696838 -0.290589 3 1 0 1.828925 -1.206784 -1.070490 4 1 0 1.829735 1.205176 -1.071064 5 6 0 -1.529733 0.688295 -0.229949 6 1 0 -2.037905 1.220614 0.552248 7 1 0 -1.423980 1.223889 -1.151046 8 6 0 -1.529848 -0.687607 -0.230691 9 1 0 -2.037991 -1.220655 0.550455 10 1 0 -1.423672 -1.222320 -1.152498 11 6 0 0.428505 1.412633 0.493661 12 1 0 0.124074 1.044572 1.452015 13 1 0 0.357672 2.478525 0.379833 14 6 0 0.427390 -1.412596 0.494097 15 1 0 0.356063 -2.478525 0.380910 16 1 0 0.122878 -1.043896 1.452174 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4453066 3.6239324 2.3542749 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 227.5506801131 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= 5.70D-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\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\DA_TS_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000168 0.000071 0.000593 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=4724156. 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) = -231.603208399 A.U. after 10 cycles NFock= 10 Conv=0.43D-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 -0.000025829 0.000031669 0.000033308 2 6 -0.000054671 -0.000107825 0.000011089 3 1 -0.000008955 -0.000017827 -0.000010064 4 1 -0.000000380 0.000024291 0.000000029 5 6 0.000151390 0.000046231 -0.000001898 6 1 -0.000126326 -0.000103038 0.000006536 7 1 -0.000032772 0.000008490 0.000028090 8 6 -0.000204642 -0.000001437 0.000077743 9 1 0.000140427 -0.000040927 -0.000024960 10 1 0.000051645 0.000089615 -0.000048709 11 6 0.000068168 0.000068892 -0.000024703 12 1 0.000004986 -0.000005076 0.000006331 13 1 0.000002770 0.000001676 -0.000008086 14 6 0.000041139 -0.000005635 -0.000046029 15 1 -0.000006935 -0.000001519 0.000002951 16 1 -0.000000016 0.000012420 -0.000001628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000204642 RMS 0.000059418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000159137 RMS 0.000029626 Search for a saddle point. Step number 37 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 16 17 20 21 22 23 24 25 26 27 29 30 31 32 34 35 36 37 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 0 0 0 Eigenvalues --- -0.02693 0.00211 0.01243 0.01731 0.01958 Eigenvalues --- 0.02467 0.02630 0.03550 0.04213 0.04482 Eigenvalues --- 0.05014 0.05230 0.05380 0.06117 0.06229 Eigenvalues --- 0.06681 0.06980 0.07622 0.08670 0.09396 Eigenvalues --- 0.10546 0.10894 0.11954 0.14902 0.17778 Eigenvalues --- 0.17906 0.24260 0.28222 0.28580 0.29174 Eigenvalues --- 0.29821 0.30055 0.30931 0.33462 0.40058 Eigenvalues --- 0.40276 0.40767 0.40985 0.42231 0.49507 Eigenvalues --- 0.72902 1.75795 Eigenvectors required to have negative eigenvalues: R12 R9 D7 D10 D12 1 -0.54335 -0.49547 -0.31927 -0.24557 0.20529 D15 A29 A25 R3 R1 1 0.19261 0.14215 0.12703 0.12062 -0.11310 RFO step: Lambda0=6.446491693D-09 Lambda=-4.25256909D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00047646 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63523 -0.00003 0.00000 -0.00003 -0.00003 2.63519 R2 2.03042 0.00002 0.00000 0.00006 0.00006 2.03048 R3 2.58885 0.00003 0.00000 -0.00001 -0.00001 2.58884 R4 2.03045 0.00000 0.00000 0.00001 0.00001 2.03046 R5 2.58873 0.00008 0.00000 0.00031 0.00031 2.58903 R6 2.02953 -0.00016 0.00000 -0.00058 -0.00058 2.02895 R7 2.02339 0.00004 0.00000 0.00015 0.00015 2.02354 R8 2.60008 -0.00004 0.00000 0.00003 0.00003 2.60011 R9 4.17581 0.00001 0.00000 -0.00013 -0.00013 4.17568 R10 2.02874 0.00015 0.00000 0.00055 0.00055 2.02929 R11 2.02379 -0.00011 0.00000 -0.00037 -0.00037 2.02342 R12 4.17527 0.00002 0.00000 0.00067 0.00067 4.17595 R13 2.02350 0.00000 0.00000 0.00000 0.00000 2.02350 R14 2.03011 0.00000 0.00000 0.00000 0.00000 2.03012 R15 2.03012 0.00000 0.00000 -0.00001 -0.00001 2.03011 R16 2.02349 0.00001 0.00000 0.00000 0.00000 2.02349 A1 2.06410 0.00001 0.00000 0.00032 0.00032 2.06442 A2 2.12020 -0.00001 0.00000 -0.00019 -0.00019 2.12001 A3 2.07544 0.00000 0.00000 0.00003 0.00003 2.07547 A4 2.06396 0.00003 0.00000 0.00043 0.00043 2.06439 A5 2.12023 -0.00001 0.00000 -0.00016 -0.00016 2.12007 A6 2.07560 -0.00002 0.00000 -0.00022 -0.00022 2.07538 A7 2.01013 -0.00001 0.00000 -0.00012 -0.00012 2.01001 A8 2.08979 0.00001 0.00000 0.00026 0.00026 2.09005 A9 1.58914 -0.00002 0.00000 -0.00038 -0.00038 1.58877 A10 2.09412 0.00000 0.00000 -0.00014 -0.00014 2.09398 A11 1.60101 0.00001 0.00000 0.00043 0.00043 1.60144 A12 1.90503 0.00000 0.00000 -0.00009 -0.00009 1.90494 A13 2.08998 0.00001 0.00000 0.00018 0.00018 2.09016 A14 2.09410 -0.00001 0.00000 -0.00010 -0.00010 2.09400 A15 1.90485 0.00001 0.00000 -0.00012 -0.00012 1.90473 A16 2.01010 0.00000 0.00000 -0.00009 -0.00009 2.01001 A17 1.58848 -0.00001 0.00000 0.00011 0.00011 1.58858 A18 1.60150 0.00000 0.00000 0.00003 0.00003 1.60153 A19 1.77336 -0.00001 0.00000 -0.00015 -0.00015 1.77321 A20 2.10878 0.00001 0.00000 0.00003 0.00003 2.10882 A21 2.09374 -0.00001 0.00000 0.00009 0.00009 2.09384 A22 1.49920 0.00000 0.00000 0.00009 0.00009 1.49929 A23 1.80504 0.00001 0.00000 0.00017 0.00017 1.80520 A24 2.00108 0.00000 0.00000 -0.00017 -0.00017 2.00090 A25 1.77326 0.00000 0.00000 -0.00021 -0.00021 1.77305 A26 2.09377 -0.00001 0.00000 0.00027 0.00027 2.09405 A27 2.10880 0.00001 0.00000 -0.00001 -0.00002 2.10879 A28 1.80513 0.00000 0.00000 -0.00007 -0.00007 1.80506 A29 1.49934 0.00000 0.00000 -0.00017 -0.00017 1.49917 A30 2.00098 0.00001 0.00000 -0.00008 -0.00008 2.00090 D1 -0.00004 0.00000 0.00000 0.00007 0.00007 0.00003 D2 2.90831 0.00000 0.00000 0.00028 0.00028 2.90858 D3 -2.90808 -0.00001 0.00000 -0.00076 -0.00076 -2.90884 D4 0.00026 -0.00001 0.00000 -0.00055 -0.00055 -0.00029 D5 1.02602 0.00001 0.00000 0.00055 0.00055 1.02657 D6 2.99957 0.00000 0.00000 0.00043 0.00043 3.00001 D7 -0.58240 0.00001 0.00000 0.00088 0.00088 -0.58152 D8 -1.88054 0.00000 0.00000 -0.00032 -0.00032 -1.88086 D9 0.09301 -0.00001 0.00000 -0.00043 -0.00043 0.09257 D10 2.79421 0.00000 0.00000 0.00001 0.00001 2.79423 D11 -1.02584 -0.00001 0.00000 -0.00025 -0.00025 -1.02609 D12 0.58247 -0.00001 0.00000 -0.00023 -0.00023 0.58225 D13 -2.99933 -0.00001 0.00000 -0.00039 -0.00039 -2.99973 D14 1.88100 0.00000 0.00000 0.00004 0.00004 1.88104 D15 -2.79388 0.00000 0.00000 0.00007 0.00007 -2.79381 D16 -0.09250 0.00000 0.00000 -0.00010 -0.00010 -0.09260 D17 0.00017 0.00001 0.00000 -0.00016 -0.00016 0.00001 D18 2.68000 0.00001 0.00000 -0.00020 -0.00020 2.67980 D19 -1.79233 0.00002 0.00000 -0.00030 -0.00030 -1.79263 D20 -2.67930 0.00000 0.00000 -0.00015 -0.00015 -2.67945 D21 0.00053 0.00000 0.00000 -0.00019 -0.00019 0.00034 D22 1.81139 0.00000 0.00000 -0.00029 -0.00029 1.81109 D23 1.79353 -0.00002 0.00000 -0.00057 -0.00057 1.79296 D24 -1.80983 -0.00002 0.00000 -0.00061 -0.00061 -1.81043 D25 0.00103 -0.00001 0.00000 -0.00071 -0.00071 0.00032 D26 3.01233 0.00002 0.00000 0.00102 0.00102 3.01335 D27 0.90668 0.00001 0.00000 0.00097 0.00097 0.90765 D28 -1.08967 0.00001 0.00000 0.00113 0.00113 -1.08855 D29 -1.25982 0.00001 0.00000 0.00090 0.00090 -1.25892 D30 2.91771 0.00000 0.00000 0.00086 0.00086 2.91857 D31 0.92136 0.00000 0.00000 0.00101 0.00101 0.92237 D32 0.88114 0.00001 0.00000 0.00092 0.00092 0.88206 D33 -1.22451 0.00001 0.00000 0.00087 0.00087 -1.22364 D34 3.06232 0.00001 0.00000 0.00102 0.00102 3.06335 D35 -0.88294 -0.00001 0.00000 0.00016 0.00016 -0.88277 D36 -3.06414 0.00000 0.00000 -0.00002 -0.00002 -3.06416 D37 1.22276 0.00000 0.00000 0.00010 0.00010 1.22286 D38 -3.01401 -0.00001 0.00000 -0.00005 -0.00005 -3.01406 D39 1.08797 0.00000 0.00000 -0.00023 -0.00023 1.08774 D40 -0.90832 -0.00001 0.00000 -0.00011 -0.00011 -0.90842 D41 1.25818 -0.00001 0.00000 0.00003 0.00003 1.25821 D42 -0.92303 0.00000 0.00000 -0.00015 -0.00015 -0.92318 D43 -2.91931 -0.00001 0.00000 -0.00003 -0.00003 -2.91934 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.001862 0.001800 NO RMS Displacement 0.000476 0.001200 YES Predicted change in Energy=-2.094017D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.280327 -0.014697 -0.363366 2 6 0 -0.193676 1.296752 -0.366340 3 1 0 -0.425492 -0.810810 -0.213242 4 1 0 -1.245595 1.458198 -0.218360 5 6 0 1.678241 1.967834 1.639284 6 1 0 2.359377 2.779963 1.468168 7 1 0 0.799169 2.220452 2.196109 8 6 0 2.145691 0.673759 1.642309 9 1 0 3.189000 0.483543 1.473530 10 1 0 1.630022 -0.080051 2.201194 11 6 0 0.659004 2.365686 -0.280493 12 1 0 1.635081 2.325577 -0.718961 13 1 0 0.265478 3.357180 -0.153289 14 6 0 1.619201 -0.291003 -0.274805 15 1 0 1.950648 -1.304384 -0.143301 16 1 0 2.344567 0.362488 -0.714543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394484 0.000000 3 H 1.074483 2.125793 0.000000 4 H 2.125767 1.074475 2.412673 0.000000 5 C 3.145663 2.824349 3.946948 3.501341 0.000000 6 H 3.935364 3.476121 4.845233 4.193718 1.073676 7 H 3.437441 2.899156 4.061196 3.254498 1.070812 8 C 2.824232 3.145700 3.501142 3.946930 1.375917 9 H 3.476034 3.935598 4.193460 4.845419 2.124380 10 H 2.898779 3.437105 3.254020 4.060742 2.124123 11 C 2.411739 1.370056 3.357199 2.110662 2.209677 12 H 2.727395 2.127715 3.786639 3.049794 2.385615 13 H 3.378447 2.121692 4.225301 2.427696 2.671984 14 C 1.369954 2.411612 2.110630 3.357075 2.961346 15 H 2.121720 3.378429 2.427869 4.225336 3.736205 16 H 2.127600 2.727045 3.049780 3.786297 2.926025 6 7 8 9 10 6 H 0.000000 7 H 1.810304 0.000000 8 C 2.124166 2.124164 0.000000 9 H 2.441690 3.041426 1.073855 0.000000 10 H 3.041211 2.445947 1.070746 1.810399 0.000000 11 C 2.474007 2.484814 2.961422 3.608316 3.617081 12 H 2.348320 3.034375 2.926571 3.258032 3.783434 13 H 2.710483 2.663953 3.736324 4.410364 4.384076 14 C 3.607860 3.617358 2.209816 2.474038 2.484993 15 H 4.409738 4.384429 2.671984 2.710045 2.664291 16 H 3.257089 3.783144 2.385622 2.348485 3.034458 11 12 13 14 15 11 C 0.000000 12 H 1.070788 0.000000 13 H 1.074292 1.805547 0.000000 14 C 2.824891 2.654057 3.893144 0.000000 15 H 3.893146 3.688846 4.956821 1.074286 0.000000 16 H 2.653738 2.087369 3.688603 1.070783 1.805534 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 1.293732 -0.697323 -0.290714 2 6 0 1.293856 0.697161 -0.290701 3 1 0 1.829164 -1.206474 -1.070836 4 1 0 1.829363 1.206199 -1.070835 5 6 0 -1.529831 0.687969 -0.230215 6 1 0 -2.037840 1.220615 0.551447 7 1 0 -1.424087 1.223165 -1.151638 8 6 0 -1.529842 -0.687948 -0.230477 9 1 0 -2.037922 -1.221075 0.551057 10 1 0 -1.423803 -1.222782 -1.151999 11 6 0 0.428045 1.412495 0.493980 12 1 0 0.123666 1.043946 1.452162 13 1 0 0.357042 2.478450 0.380838 14 6 0 0.428052 -1.412396 0.494169 15 1 0 0.356815 -2.478371 0.381410 16 1 0 0.123531 -1.043423 1.452136 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4453997 3.6236322 2.3544038 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 227.5490416250 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= 5.70D-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\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\DA_TS_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 -0.000022 -0.000128 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724156. 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) = -231.603208518 A.U. after 9 cycles NFock= 9 Conv=0.58D-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 -0.000004992 -0.000013607 -0.000033743 2 6 0.000027772 0.000066239 0.000018388 3 1 -0.000002667 0.000019412 0.000003411 4 1 0.000004061 -0.000015245 0.000009025 5 6 -0.000005579 -0.000109884 0.000056262 6 1 0.000035952 0.000052116 -0.000026373 7 1 0.000003214 -0.000009474 -0.000013677 8 6 0.000054486 0.000084068 -0.000012920 9 1 -0.000068568 0.000016651 -0.000004108 10 1 -0.000021228 -0.000026093 0.000015597 11 6 -0.000025127 -0.000034913 -0.000032697 12 1 0.000002910 -0.000012661 0.000008477 13 1 -0.000017841 -0.000008721 0.000004927 14 6 0.000052967 -0.000001908 0.000007363 15 1 -0.000031271 -0.000010068 0.000004034 16 1 -0.000004089 0.000004091 -0.000003965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109884 RMS 0.000032912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070306 RMS 0.000016470 Search for a saddle point. Step number 38 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 16 17 20 21 22 23 24 25 26 27 29 30 31 32 34 35 36 37 38 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 0 0 0 0 Eigenvalues --- -0.02551 -0.00166 0.01113 0.01772 0.02011 Eigenvalues --- 0.02432 0.02601 0.03673 0.04130 0.04461 Eigenvalues --- 0.05082 0.05235 0.05488 0.06132 0.06318 Eigenvalues --- 0.06808 0.06974 0.07601 0.08632 0.09475 Eigenvalues --- 0.10664 0.11026 0.11916 0.14934 0.17796 Eigenvalues --- 0.17912 0.24257 0.28299 0.28579 0.29169 Eigenvalues --- 0.29946 0.30058 0.30934 0.34200 0.40059 Eigenvalues --- 0.40278 0.40803 0.40988 0.42395 0.49665 Eigenvalues --- 0.72896 1.74977 Eigenvectors required to have negative eigenvalues: R12 R9 D7 D10 D12 1 0.54053 0.49529 0.34082 0.24544 -0.20588 D15 A29 A25 R3 D9 1 -0.19252 -0.14376 -0.12855 -0.12321 -0.11834 RFO step: Lambda0=6.818008770D-09 Lambda=-1.66281812D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08194392 RMS(Int)= 0.00371296 Iteration 2 RMS(Cart)= 0.00440037 RMS(Int)= 0.00114778 Iteration 3 RMS(Cart)= 0.00000547 RMS(Int)= 0.00114777 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00114777 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63519 -0.00001 0.00000 0.00303 0.00363 2.63882 R2 2.03048 -0.00001 0.00000 -0.00429 -0.00429 2.02619 R3 2.58884 0.00001 0.00000 0.00527 0.00553 2.59437 R4 2.03046 -0.00001 0.00000 -0.00297 -0.00297 2.02749 R5 2.58903 -0.00006 0.00000 -0.00969 -0.00935 2.57968 R6 2.02895 0.00007 0.00000 0.02335 0.02335 2.05231 R7 2.02354 -0.00001 0.00000 -0.00165 -0.00165 2.02189 R8 2.60011 -0.00007 0.00000 -0.00969 -0.01026 2.58985 R9 4.17568 0.00001 0.00000 -0.06989 -0.07036 4.10533 R10 2.02929 -0.00007 0.00000 -0.02343 -0.02343 2.00586 R11 2.02342 0.00004 0.00000 0.01243 0.01243 2.03584 R12 4.17595 0.00001 0.00000 0.02937 0.02943 4.20538 R13 2.02350 0.00000 0.00000 -0.00039 -0.00039 2.02311 R14 2.03012 0.00000 0.00000 -0.00030 -0.00030 2.02982 R15 2.03011 0.00000 0.00000 -0.00066 -0.00066 2.02945 R16 2.02349 0.00000 0.00000 -0.00035 -0.00035 2.02314 A1 2.06442 -0.00002 0.00000 -0.01043 -0.01056 2.05386 A2 2.12001 0.00000 0.00000 -0.00732 -0.00790 2.11212 A3 2.07547 0.00001 0.00000 0.02399 0.02413 2.09960 A4 2.06439 -0.00002 0.00000 -0.00288 -0.00286 2.06153 A5 2.12007 0.00000 0.00000 -0.01898 -0.01949 2.10059 A6 2.07538 0.00001 0.00000 0.02395 0.02421 2.09959 A7 2.01001 0.00000 0.00000 -0.00262 -0.00251 2.00750 A8 2.09005 0.00001 0.00000 0.02452 0.02439 2.11444 A9 1.58877 -0.00001 0.00000 -0.03178 -0.02882 1.55995 A10 2.09398 0.00000 0.00000 -0.02653 -0.02588 2.06810 A11 1.60144 -0.00001 0.00000 0.05250 0.05449 1.65593 A12 1.90494 0.00000 0.00000 -0.00971 -0.01497 1.88996 A13 2.09016 0.00001 0.00000 0.01433 0.01464 2.10480 A14 2.09400 -0.00001 0.00000 -0.00769 -0.00775 2.08625 A15 1.90473 0.00001 0.00000 0.00104 -0.00412 1.90061 A16 2.01001 0.00000 0.00000 0.00028 0.00032 2.01034 A17 1.58858 -0.00001 0.00000 0.02496 0.02646 1.61504 A18 1.60153 0.00000 0.00000 -0.04191 -0.03972 1.56181 A19 1.77321 0.00000 0.00000 -0.01443 -0.01743 1.75578 A20 2.10882 0.00000 0.00000 -0.01899 -0.01878 2.09004 A21 2.09384 -0.00001 0.00000 0.01155 0.01193 2.10577 A22 1.49929 -0.00001 0.00000 0.02259 0.02265 1.52194 A23 1.80520 0.00000 0.00000 0.01313 0.01524 1.82044 A24 2.00090 0.00001 0.00000 -0.00202 -0.00245 1.99845 A25 1.77305 -0.00001 0.00000 0.00035 -0.00128 1.77177 A26 2.09405 -0.00001 0.00000 -0.00718 -0.00703 2.08701 A27 2.10879 0.00000 0.00000 -0.01663 -0.01673 2.09205 A28 1.80506 0.00001 0.00000 0.02611 0.02753 1.83259 A29 1.49917 0.00000 0.00000 -0.00727 -0.00754 1.49163 A30 2.00090 0.00001 0.00000 0.01577 0.01564 2.01654 D1 0.00003 0.00000 0.00000 -0.01454 -0.01462 -0.01460 D2 2.90858 0.00000 0.00000 -0.00101 -0.00210 2.90648 D3 -2.90884 0.00001 0.00000 -0.04842 -0.04739 -2.95623 D4 -0.00029 0.00001 0.00000 -0.03488 -0.03487 -0.03516 D5 1.02657 -0.00001 0.00000 0.00053 -0.00106 1.02551 D6 3.00001 -0.00001 0.00000 0.02994 0.02900 3.02901 D7 -0.58152 -0.00001 0.00000 0.01272 0.01232 -0.56920 D8 -1.88086 0.00000 0.00000 -0.02907 -0.03006 -1.91092 D9 0.09257 0.00001 0.00000 0.00035 0.00000 0.09257 D10 2.79423 0.00000 0.00000 -0.01688 -0.01668 2.77755 D11 -1.02609 0.00000 0.00000 -0.03890 -0.03694 -1.06303 D12 0.58225 0.00000 0.00000 -0.02515 -0.02473 0.55752 D13 -2.99973 0.00000 0.00000 -0.05037 -0.04896 -3.04869 D14 1.88104 0.00000 0.00000 -0.02881 -0.02781 1.85323 D15 -2.79381 -0.00001 0.00000 -0.01506 -0.01560 -2.80941 D16 -0.09260 0.00000 0.00000 -0.04028 -0.03984 -0.13243 D17 0.00001 0.00000 0.00000 -0.09140 -0.09120 -0.09119 D18 2.67980 0.00001 0.00000 -0.07440 -0.07309 2.60671 D19 -1.79263 0.00001 0.00000 -0.13023 -0.12899 -1.92162 D20 -2.67945 -0.00001 0.00000 -0.07946 -0.08074 -2.76019 D21 0.00034 0.00000 0.00000 -0.06247 -0.06263 -0.06229 D22 1.81109 0.00000 0.00000 -0.11829 -0.11852 1.69257 D23 1.79296 0.00000 0.00000 -0.12567 -0.12588 1.66708 D24 -1.81043 0.00001 0.00000 -0.10868 -0.10777 -1.91820 D25 0.00032 0.00001 0.00000 -0.16450 -0.16367 -0.16335 D26 3.01335 0.00000 0.00000 0.18402 0.18451 -3.08533 D27 0.90765 0.00000 0.00000 0.19955 0.20009 1.10774 D28 -1.08855 -0.00001 0.00000 0.19604 0.19639 -0.89216 D29 -1.25892 0.00001 0.00000 0.18186 0.18179 -1.07713 D30 2.91857 0.00001 0.00000 0.19738 0.19738 3.11595 D31 0.92237 0.00000 0.00000 0.19388 0.19368 1.11605 D32 0.88206 0.00000 0.00000 0.17312 0.17312 1.05518 D33 -1.22364 0.00000 0.00000 0.18864 0.18870 -1.03494 D34 3.06335 -0.00001 0.00000 0.18514 0.18500 -3.03483 D35 -0.88277 0.00001 0.00000 0.12820 0.12818 -0.75459 D36 -3.06416 0.00002 0.00000 0.12512 0.12484 -2.93932 D37 1.22286 0.00000 0.00000 0.10980 0.10961 1.33247 D38 -3.01406 0.00000 0.00000 0.10189 0.10192 -2.91214 D39 1.08774 0.00001 0.00000 0.09882 0.09858 1.18632 D40 -0.90842 0.00000 0.00000 0.08350 0.08334 -0.82508 D41 1.25821 0.00000 0.00000 0.10199 0.10246 1.36067 D42 -0.92318 0.00001 0.00000 0.09891 0.09912 -0.82406 D43 -2.91934 0.00000 0.00000 0.08359 0.08388 -2.83546 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.283931 0.001800 NO RMS Displacement 0.082264 0.001200 NO Predicted change in Energy=-4.636222D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.258213 -0.004932 -0.329488 2 6 0 -0.180653 1.320447 -0.356281 3 1 0 -0.475996 -0.769520 -0.168282 4 1 0 -1.229176 1.508566 -0.228499 5 6 0 1.614617 1.951220 1.656961 6 1 0 2.209128 2.854047 1.552415 7 1 0 0.703442 2.070320 2.204996 8 6 0 2.196179 0.710886 1.616998 9 1 0 3.229956 0.605624 1.400407 10 1 0 1.761061 -0.098040 2.179967 11 6 0 0.717150 2.346070 -0.281639 12 1 0 1.695376 2.227302 -0.700106 13 1 0 0.381239 3.364223 -0.216144 14 6 0 1.596340 -0.305944 -0.269429 15 1 0 1.904916 -1.327048 -0.145040 16 1 0 2.309254 0.337266 -0.742943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396406 0.000000 3 H 1.072215 2.119087 0.000000 4 H 2.124429 1.072902 2.400121 0.000000 5 C 3.100378 2.770201 3.886464 3.440649 0.000000 6 H 3.939720 3.421418 4.827103 4.099257 1.086033 7 H 3.305830 2.811419 3.884355 3.157923 1.069939 8 C 2.838471 3.148765 3.538269 3.971802 1.370489 9 H 3.492359 3.902457 4.252750 4.832442 2.117963 10 H 2.926532 3.494984 3.312037 4.162141 2.120011 11 C 2.395856 1.365110 3.338165 2.119534 2.172446 12 H 2.680609 2.111891 3.738801 3.048278 2.374554 13 H 3.373305 2.124237 4.221963 2.457042 2.650721 14 C 1.372880 2.410475 2.125961 3.358223 2.967508 15 H 2.119822 3.376899 2.445429 4.227317 3.752136 16 H 2.120098 2.704771 3.051693 3.762590 2.974375 6 7 8 9 10 6 H 0.000000 7 H 1.818565 0.000000 8 C 2.144173 2.102871 0.000000 9 H 2.473985 3.029187 1.061455 0.000000 10 H 3.051131 2.412669 1.077322 1.805688 0.000000 11 C 2.418221 2.501915 2.909670 3.488929 3.622559 12 H 2.393867 3.073792 2.814124 3.065441 3.702209 13 H 2.594081 2.764040 3.700623 4.282323 4.430860 14 C 3.698671 3.544951 2.225389 2.507590 2.463716 15 H 4.522771 4.302130 2.709758 2.807019 2.633783 16 H 3.407767 3.777890 2.392008 2.348117 3.005563 11 12 13 14 15 11 C 0.000000 12 H 1.070582 0.000000 13 H 1.074133 1.803819 0.000000 14 C 2.793976 2.571503 3.866450 0.000000 15 H 3.862803 3.603528 4.933019 1.073939 0.000000 16 H 2.604398 1.987692 3.627289 1.070599 1.814089 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 1.308753 -0.638225 -0.322840 2 6 0 1.253420 0.756308 -0.276320 3 1 0 1.864724 -1.088230 -1.121613 4 1 0 1.779120 1.308655 -1.031086 5 6 0 -1.514414 0.642818 -0.291251 6 1 0 -2.059251 1.270862 0.407450 7 1 0 -1.361491 1.070616 -1.259947 8 6 0 -1.524542 -0.722583 -0.173706 9 1 0 -1.998823 -1.190187 0.652787 10 1 0 -1.437684 -1.332345 -1.057600 11 6 0 0.352936 1.384300 0.535025 12 1 0 0.063556 0.929276 1.459880 13 1 0 0.247448 2.452995 0.512132 14 6 0 0.492907 -1.405439 0.471248 15 1 0 0.479392 -2.471687 0.343661 16 1 0 0.208650 -1.053027 1.441395 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4847544 3.6517619 2.3916818 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 228.3925015234 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= 5.51D-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\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\DA_TS_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999847 -0.003335 0.000420 -0.017154 Ang= -2.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724238. 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) = -231.601710532 A.U. after 13 cycles NFock= 13 Conv=0.59D-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 0.000542255 0.003896700 -0.002918406 2 6 -0.002008775 -0.009244884 -0.001140999 3 1 0.000955795 -0.002845589 0.000705085 4 1 -0.000445861 0.001931199 0.000450775 5 6 0.002618082 0.012831584 -0.001236724 6 1 -0.003407950 -0.008478965 0.000953203 7 1 -0.000802849 0.002505069 0.000289717 8 6 -0.008474709 -0.010757276 0.003550346 9 1 0.009414954 -0.000285486 -0.001373391 10 1 0.002497528 0.003580268 -0.002230257 11 6 0.002138342 0.005880675 -0.000215766 12 1 0.000145650 0.002251473 0.000020268 13 1 -0.000672033 -0.000139570 0.001205927 14 6 -0.005563028 0.000073032 0.000616923 15 1 0.001591889 0.000594011 0.000969181 16 1 0.001470710 -0.001792241 0.000354118 ------------------------------------------------------------------- Cartesian Forces: Max 0.012831584 RMS 0.004068563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009478005 RMS 0.002035023 Search for a saddle point. Step number 39 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 24 28 29 35 38 39 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 0 0 0 0 0 Eigenvalues --- -0.02617 0.00236 0.00886 0.01741 0.02168 Eigenvalues --- 0.02395 0.02631 0.03704 0.04149 0.04474 Eigenvalues --- 0.05087 0.05251 0.05495 0.06126 0.06339 Eigenvalues --- 0.06826 0.06968 0.07635 0.08591 0.09622 Eigenvalues --- 0.10770 0.11290 0.11849 0.14926 0.17692 Eigenvalues --- 0.17912 0.24265 0.28414 0.28596 0.29171 Eigenvalues --- 0.30009 0.30089 0.30959 0.35060 0.40059 Eigenvalues --- 0.40278 0.40845 0.40989 0.42616 0.49600 Eigenvalues --- 0.72888 1.75078 Eigenvectors required to have negative eigenvalues: R9 R12 D7 D10 D12 1 0.52287 0.51864 0.33152 0.24516 -0.20210 D15 A29 A25 R3 D9 1 -0.19457 -0.14280 -0.12494 -0.12341 -0.11180 RFO step: Lambda0=8.222625324D-06 Lambda=-2.34907708D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04575753 RMS(Int)= 0.00116551 Iteration 2 RMS(Cart)= 0.00131409 RMS(Int)= 0.00034447 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00034447 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63882 0.00028 0.00000 -0.00455 -0.00444 2.63439 R2 2.02619 0.00148 0.00000 0.00450 0.00450 2.03069 R3 2.59437 -0.00086 0.00000 -0.00430 -0.00428 2.59008 R4 2.02749 0.00083 0.00000 0.00299 0.00299 2.03048 R5 2.57968 0.00718 0.00000 0.00986 0.00997 2.58965 R6 2.05231 -0.00901 0.00000 -0.02367 -0.02367 2.02863 R7 2.02189 0.00111 0.00000 0.00218 0.00218 2.02407 R8 2.58985 0.00754 0.00000 0.00933 0.00922 2.59906 R9 4.10533 0.00057 0.00000 0.05104 0.05091 4.15623 R10 2.00586 0.00948 0.00000 0.02398 0.02398 2.02983 R11 2.03584 -0.00486 0.00000 -0.01263 -0.01263 2.02321 R12 4.20538 0.00000 0.00000 -0.01450 -0.01444 4.19094 R13 2.02311 -0.00012 0.00000 0.00036 0.00036 2.02347 R14 2.02982 0.00015 0.00000 0.00028 0.00028 2.03009 R15 2.02945 0.00000 0.00000 0.00062 0.00062 2.03007 R16 2.02314 -0.00025 0.00000 0.00027 0.00027 2.02341 A1 2.05386 0.00204 0.00000 0.01061 0.01051 2.06437 A2 2.11212 0.00111 0.00000 0.00911 0.00880 2.12092 A3 2.09960 -0.00331 0.00000 -0.02443 -0.02438 2.07522 A4 2.06153 0.00158 0.00000 0.00537 0.00536 2.06689 A5 2.10059 0.00026 0.00000 0.01546 0.01532 2.11591 A6 2.09959 -0.00192 0.00000 -0.02266 -0.02260 2.07698 A7 2.00750 -0.00022 0.00000 0.00142 0.00143 2.00893 A8 2.11444 -0.00014 0.00000 -0.01831 -0.01845 2.09599 A9 1.55995 0.00029 0.00000 0.01389 0.01485 1.57480 A10 2.06810 0.00029 0.00000 0.01976 0.02008 2.08818 A11 1.65593 -0.00043 0.00000 -0.03557 -0.03510 1.62083 A12 1.88996 0.00023 0.00000 0.01320 0.01177 1.90173 A13 2.10480 -0.00027 0.00000 -0.01528 -0.01515 2.08965 A14 2.08625 0.00011 0.00000 0.00905 0.00896 2.09521 A15 1.90061 -0.00057 0.00000 0.00515 0.00373 1.90434 A16 2.01034 0.00000 0.00000 0.00061 0.00059 2.01093 A17 1.61504 0.00102 0.00000 -0.01079 -0.01046 1.60458 A18 1.56181 -0.00001 0.00000 0.01999 0.02056 1.58237 A19 1.75578 -0.00062 0.00000 0.01020 0.00911 1.76490 A20 2.09004 -0.00029 0.00000 0.01433 0.01446 2.10450 A21 2.10577 0.00099 0.00000 -0.00809 -0.00802 2.09774 A22 1.52194 0.00022 0.00000 -0.01419 -0.01412 1.50782 A23 1.82044 -0.00024 0.00000 -0.01354 -0.01284 1.80760 A24 1.99845 -0.00047 0.00000 0.00201 0.00178 2.00023 A25 1.77177 0.00126 0.00000 0.00856 0.00820 1.77997 A26 2.08701 0.00057 0.00000 0.00420 0.00426 2.09127 A27 2.09205 0.00082 0.00000 0.01766 0.01757 2.10962 A28 1.83259 -0.00145 0.00000 -0.02543 -0.02504 1.80755 A29 1.49163 -0.00061 0.00000 0.00032 0.00005 1.49167 A30 2.01654 -0.00110 0.00000 -0.01450 -0.01465 2.00189 D1 -0.01460 -0.00004 0.00000 0.00729 0.00717 -0.00743 D2 2.90648 -0.00070 0.00000 -0.00486 -0.00537 2.90110 D3 -2.95623 0.00121 0.00000 0.03654 0.03692 -2.91932 D4 -0.03516 0.00054 0.00000 0.02439 0.02438 -0.01078 D5 1.02551 -0.00044 0.00000 -0.00813 -0.00856 1.01695 D6 3.02901 -0.00107 0.00000 -0.03168 -0.03187 2.99714 D7 -0.56920 -0.00063 0.00000 -0.01731 -0.01742 -0.58662 D8 -1.91092 0.00022 0.00000 0.01777 0.01737 -1.89355 D9 0.09257 -0.00041 0.00000 -0.00578 -0.00594 0.08664 D10 2.77755 0.00002 0.00000 0.00860 0.00851 2.78606 D11 -1.06303 0.00040 0.00000 0.02389 0.02447 -1.03856 D12 0.55752 0.00023 0.00000 0.01628 0.01639 0.57391 D13 -3.04869 0.00068 0.00000 0.03716 0.03763 -3.01106 D14 1.85323 0.00017 0.00000 0.01515 0.01543 1.86866 D15 -2.80941 0.00000 0.00000 0.00755 0.00736 -2.80206 D16 -0.13243 0.00046 0.00000 0.02843 0.02860 -0.10384 D17 -0.09119 -0.00006 0.00000 0.04592 0.04602 -0.04517 D18 2.60671 -0.00048 0.00000 0.03172 0.03209 2.63881 D19 -1.92162 -0.00081 0.00000 0.06382 0.06429 -1.85733 D20 -2.76019 0.00016 0.00000 0.03844 0.03811 -2.72207 D21 -0.06229 -0.00026 0.00000 0.02423 0.02419 -0.03810 D22 1.69257 -0.00059 0.00000 0.05633 0.05638 1.74895 D23 1.66708 0.00040 0.00000 0.06401 0.06397 1.73105 D24 -1.91820 -0.00002 0.00000 0.04980 0.05004 -1.86816 D25 -0.16335 -0.00035 0.00000 0.08190 0.08224 -0.08111 D26 -3.08533 -0.00164 0.00000 -0.10880 -0.10856 3.08929 D27 1.10774 -0.00136 0.00000 -0.12126 -0.12105 0.98669 D28 -0.89216 -0.00091 0.00000 -0.11882 -0.11873 -1.01089 D29 -1.07713 -0.00184 0.00000 -0.10713 -0.10702 -1.18415 D30 3.11595 -0.00156 0.00000 -0.11959 -0.11951 2.99643 D31 1.11605 -0.00111 0.00000 -0.11715 -0.11719 0.99886 D32 1.05518 -0.00165 0.00000 -0.09717 -0.09708 0.95809 D33 -1.03494 -0.00137 0.00000 -0.10962 -0.10957 -1.14451 D34 -3.03483 -0.00092 0.00000 -0.10719 -0.10725 3.14110 D35 -0.75459 0.00014 0.00000 -0.05663 -0.05664 -0.81123 D36 -2.93932 -0.00045 0.00000 -0.05425 -0.05431 -2.99363 D37 1.33247 0.00090 0.00000 -0.03833 -0.03844 1.29403 D38 -2.91214 0.00015 0.00000 -0.03661 -0.03655 -2.94869 D39 1.18632 -0.00044 0.00000 -0.03423 -0.03422 1.15210 D40 -0.82508 0.00091 0.00000 -0.01831 -0.01835 -0.84343 D41 1.36067 0.00014 0.00000 -0.03799 -0.03783 1.32284 D42 -0.82406 -0.00045 0.00000 -0.03561 -0.03550 -0.85956 D43 -2.83546 0.00090 0.00000 -0.01969 -0.01963 -2.85509 Item Value Threshold Converged? Maximum Force 0.009478 0.000450 NO RMS Force 0.002035 0.000300 NO Maximum Displacement 0.160264 0.001800 NO RMS Displacement 0.045650 0.001200 NO Predicted change in Energy=-1.370885D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.268198 -0.008855 -0.356034 2 6 0 -0.188823 1.308094 -0.369174 3 1 0 -0.447693 -0.794652 -0.198613 4 1 0 -1.239027 1.486440 -0.228532 5 6 0 1.649162 1.959840 1.649489 6 1 0 2.291601 2.808484 1.509887 7 1 0 0.751584 2.155128 2.200359 8 6 0 2.172652 0.688136 1.630584 9 1 0 3.219044 0.545729 1.434205 10 1 0 1.703565 -0.093088 2.192646 11 6 0 0.681543 2.363157 -0.283990 12 1 0 1.661113 2.297097 -0.711344 13 1 0 0.307785 3.364382 -0.174772 14 6 0 1.604149 -0.302888 -0.270227 15 1 0 1.919246 -1.320026 -0.128140 16 1 0 2.336943 0.333508 -0.722449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394057 0.000000 3 H 1.074597 2.125475 0.000000 4 H 2.126945 1.074484 2.414640 0.000000 5 C 3.131285 2.806771 3.924221 3.477457 0.000000 6 H 3.938683 3.454642 4.837902 4.151535 1.073505 7 H 3.384025 2.864320 3.986795 3.210792 1.071093 8 C 2.838907 3.155938 3.522901 3.966504 1.375366 9 H 3.495713 3.930259 4.231747 4.850158 2.123814 10 H 2.926285 3.479564 3.292146 4.125028 2.124263 11 C 2.408835 1.370384 3.354731 2.111942 2.199384 12 H 2.717329 2.125434 3.777416 3.049768 2.384831 13 H 3.378335 2.124319 4.227159 2.433554 2.664574 14 C 1.370614 2.412426 2.111165 3.359626 2.967705 15 H 2.120628 3.377731 2.425570 4.226230 3.740379 16 H 2.128656 2.730222 3.049811 3.789561 2.957041 6 7 8 9 10 6 H 0.000000 7 H 1.809773 0.000000 8 C 2.127109 2.120411 0.000000 9 H 2.446618 3.043930 1.074142 0.000000 10 H 3.038267 2.441475 1.070638 1.811076 0.000000 11 C 2.451245 2.494027 2.948677 3.562885 3.634748 12 H 2.364932 3.053754 2.887050 3.177707 3.761376 13 H 2.661320 2.701944 3.728180 4.359935 4.416669 14 C 3.649936 3.587827 2.217748 2.496623 2.473791 15 H 4.457172 4.343045 2.681425 2.758884 2.633998 16 H 3.333300 3.791367 2.385271 2.339722 3.013458 11 12 13 14 15 11 C 0.000000 12 H 1.070772 0.000000 13 H 1.074279 1.805132 0.000000 14 C 2.821203 2.637755 3.890827 0.000000 15 H 3.888706 3.672920 4.954054 1.074265 0.000000 16 H 2.655573 2.076669 3.688309 1.070743 1.806059 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 1.298481 -0.683329 -0.301049 2 6 0 1.287756 0.710552 -0.281604 3 1 0 1.835492 -1.177378 -1.089906 4 1 0 1.821922 1.236912 -1.051103 5 6 0 -1.518798 0.682772 -0.260389 6 1 0 -2.036304 1.260921 0.481463 7 1 0 -1.384521 1.170586 -1.204448 8 6 0 -1.538663 -0.691183 -0.201354 9 1 0 -2.038602 -1.182170 0.612756 10 1 0 -1.455403 -1.267612 -1.099721 11 6 0 0.410616 1.403398 0.511202 12 1 0 0.102893 1.008264 1.457631 13 1 0 0.333105 2.471474 0.425875 14 6 0 0.443305 -1.417430 0.478919 15 1 0 0.380495 -2.481728 0.347120 16 1 0 0.144740 -1.067950 1.445983 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4506069 3.6256869 2.3585509 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 227.6334533741 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= 5.68D-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\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\DA_TS_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999891 0.002262 -0.000189 0.014598 Ang= 1.69 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724168. 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) = -231.603058677 A.U. after 12 cycles NFock= 12 Conv=0.65D-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 0.000353545 -0.000453239 0.000034613 2 6 0.000042384 0.000029617 -0.000142171 3 1 0.000065951 0.000046409 0.000004784 4 1 0.000074426 -0.000059865 -0.000028787 5 6 -0.000335207 0.000749354 -0.000017102 6 1 0.000383137 -0.000171444 -0.000271266 7 1 0.000246609 0.000412574 0.000095341 8 6 -0.000019407 -0.001028794 -0.000256426 9 1 -0.000194778 -0.000035618 0.000302301 10 1 -0.000108998 -0.000008945 -0.000024608 11 6 0.000022814 0.000021780 0.000028544 12 1 0.000033586 0.000432831 -0.000026126 13 1 -0.000326440 -0.000150139 0.000242822 14 6 -0.000426831 0.000113014 0.000077577 15 1 0.000235405 0.000083781 0.000008104 16 1 -0.000046197 0.000018687 -0.000027600 ------------------------------------------------------------------- Cartesian Forces: Max 0.001028794 RMS 0.000268038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000794004 RMS 0.000150123 Search for a saddle point. Step number 40 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 15 16 17 20 21 24 25 26 27 28 29 30 31 32 35 36 37 38 39 40 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 0 0 0 0 0 0 Eigenvalues --- -0.02531 0.00092 0.01409 0.01752 0.02060 Eigenvalues --- 0.02471 0.02636 0.03709 0.04125 0.04501 Eigenvalues --- 0.05079 0.05187 0.05470 0.06136 0.06373 Eigenvalues --- 0.06881 0.06966 0.07631 0.08605 0.09591 Eigenvalues --- 0.10737 0.11396 0.11948 0.14939 0.17780 Eigenvalues --- 0.17905 0.24261 0.28439 0.28600 0.29171 Eigenvalues --- 0.30011 0.30083 0.30905 0.35432 0.40060 Eigenvalues --- 0.40278 0.40892 0.40993 0.42963 0.49770 Eigenvalues --- 0.72909 1.74922 Eigenvectors required to have negative eigenvalues: R12 R9 D7 D10 D15 1 0.52007 0.50860 0.32520 0.24397 -0.23187 D12 A29 A25 R3 R1 1 -0.21690 -0.13293 -0.12522 -0.11895 0.10977 RFO step: Lambda0=8.304073488D-08 Lambda=-4.82949653D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06275499 RMS(Int)= 0.00207739 Iteration 2 RMS(Cart)= 0.00263635 RMS(Int)= 0.00069894 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00069894 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069894 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63439 0.00032 0.00000 0.00105 0.00140 2.63579 R2 2.03069 -0.00008 0.00000 -0.00154 -0.00154 2.02916 R3 2.59008 -0.00036 0.00000 -0.00163 -0.00156 2.58852 R4 2.03048 -0.00009 0.00000 -0.00180 -0.00180 2.02868 R5 2.58965 0.00016 0.00000 0.00446 0.00476 2.59441 R6 2.02863 0.00013 0.00000 0.00765 0.00765 2.03628 R7 2.02407 -0.00008 0.00000 -0.00143 -0.00143 2.02264 R8 2.59906 0.00079 0.00000 -0.00203 -0.00239 2.59667 R9 4.15623 -0.00005 0.00000 -0.00100 -0.00117 4.15507 R10 2.02983 -0.00024 0.00000 -0.00989 -0.00989 2.01994 R11 2.02321 0.00004 0.00000 0.00295 0.00295 2.02616 R12 4.19094 -0.00016 0.00000 -0.04363 -0.04370 4.14724 R13 2.02347 0.00001 0.00000 0.00107 0.00107 2.02453 R14 2.03009 0.00000 0.00000 0.00039 0.00039 2.03048 R15 2.03007 -0.00001 0.00000 0.00021 0.00021 2.03028 R16 2.02341 -0.00001 0.00000 0.00050 0.00050 2.02391 A1 2.06437 -0.00002 0.00000 -0.00885 -0.00876 2.05561 A2 2.12092 0.00008 0.00000 -0.00746 -0.00784 2.11308 A3 2.07522 -0.00006 0.00000 0.01542 0.01559 2.09081 A4 2.06689 -0.00011 0.00000 -0.01140 -0.01147 2.05542 A5 2.11591 0.00010 0.00000 0.00216 0.00202 2.11793 A6 2.07698 0.00000 0.00000 0.00954 0.00964 2.08662 A7 2.00893 0.00001 0.00000 0.00348 0.00358 2.01251 A8 2.09599 -0.00003 0.00000 -0.00764 -0.00773 2.08827 A9 1.57480 0.00010 0.00000 0.02949 0.03096 1.60576 A10 2.08818 0.00002 0.00000 0.00317 0.00348 2.09166 A11 1.62083 0.00001 0.00000 -0.03191 -0.03064 1.59019 A12 1.90173 -0.00008 0.00000 0.00507 0.00178 1.90351 A13 2.08965 -0.00006 0.00000 0.00440 0.00454 2.09418 A14 2.09521 0.00004 0.00000 -0.00225 -0.00223 2.09298 A15 1.90434 0.00006 0.00000 0.00481 0.00157 1.90591 A16 2.01093 -0.00002 0.00000 -0.00404 -0.00389 2.00704 A17 1.60458 0.00000 0.00000 -0.03279 -0.03153 1.57305 A18 1.58237 0.00001 0.00000 0.03138 0.03275 1.61512 A19 1.76490 -0.00004 0.00000 0.02115 0.01971 1.78460 A20 2.10450 -0.00002 0.00000 0.00847 0.00855 2.11305 A21 2.09774 0.00004 0.00000 -0.00694 -0.00687 2.09088 A22 1.50782 0.00006 0.00000 -0.00290 -0.00306 1.50476 A23 1.80760 -0.00004 0.00000 -0.00392 -0.00279 1.80481 A24 2.00023 -0.00002 0.00000 -0.00778 -0.00785 1.99238 A25 1.77997 0.00000 0.00000 -0.00862 -0.00999 1.76998 A26 2.09127 0.00007 0.00000 0.00682 0.00708 2.09835 A27 2.10962 0.00002 0.00000 -0.00647 -0.00646 2.10316 A28 1.80755 -0.00008 0.00000 0.00576 0.00676 1.81431 A29 1.49167 0.00002 0.00000 0.01596 0.01598 1.50765 A30 2.00189 -0.00006 0.00000 -0.00614 -0.00629 1.99560 D1 -0.00743 0.00000 0.00000 0.00668 0.00677 -0.00067 D2 2.90110 -0.00001 0.00000 0.00937 0.00893 2.91004 D3 -2.91932 0.00004 0.00000 0.00907 0.00964 -2.90968 D4 -0.01078 0.00003 0.00000 0.01177 0.01181 0.00102 D5 1.01695 -0.00001 0.00000 0.01687 0.01580 1.03275 D6 2.99714 -0.00007 0.00000 0.02115 0.02043 3.01757 D7 -0.58662 -0.00003 0.00000 0.00462 0.00436 -0.58226 D8 -1.89355 0.00003 0.00000 0.02241 0.02192 -1.87163 D9 0.08664 -0.00003 0.00000 0.02669 0.02655 0.11319 D10 2.78606 0.00001 0.00000 0.01016 0.01047 2.79654 D11 -1.03856 0.00001 0.00000 0.02066 0.02179 -1.01677 D12 0.57391 0.00006 0.00000 0.03179 0.03213 0.60604 D13 -3.01106 0.00008 0.00000 0.01361 0.01440 -2.99666 D14 1.86866 -0.00001 0.00000 0.02063 0.02123 1.88989 D15 -2.80206 0.00003 0.00000 0.03177 0.03157 -2.77049 D16 -0.10384 0.00005 0.00000 0.01358 0.01383 -0.09000 D17 -0.04517 0.00010 0.00000 0.05982 0.05986 0.01469 D18 2.63881 0.00001 0.00000 0.05412 0.05496 2.69376 D19 -1.85733 0.00008 0.00000 0.09553 0.09607 -1.76126 D20 -2.72207 0.00011 0.00000 0.06133 0.06053 -2.66154 D21 -0.03810 0.00002 0.00000 0.05563 0.05563 0.01754 D22 1.74895 0.00009 0.00000 0.09704 0.09674 1.84570 D23 1.73105 0.00015 0.00000 0.09639 0.09603 1.82708 D24 -1.86816 0.00006 0.00000 0.09069 0.09113 -1.77703 D25 -0.08111 0.00013 0.00000 0.13210 0.13224 0.05113 D26 3.08929 -0.00029 0.00000 -0.11590 -0.11559 2.97371 D27 0.98669 -0.00029 0.00000 -0.12489 -0.12465 0.86204 D28 -1.01089 -0.00028 0.00000 -0.11604 -0.11576 -1.12664 D29 -1.18415 -0.00028 0.00000 -0.11162 -0.11169 -1.29584 D30 2.99643 -0.00028 0.00000 -0.12061 -0.12075 2.87568 D31 0.99886 -0.00027 0.00000 -0.11176 -0.11186 0.88700 D32 0.95809 -0.00029 0.00000 -0.12080 -0.12063 0.83746 D33 -1.14451 -0.00028 0.00000 -0.12979 -0.12970 -1.27421 D34 3.14110 -0.00028 0.00000 -0.12093 -0.12080 3.02030 D35 -0.81123 -0.00012 0.00000 -0.12113 -0.12112 -0.93235 D36 -2.99363 -0.00016 0.00000 -0.12738 -0.12743 -3.12106 D37 1.29403 -0.00010 0.00000 -0.12484 -0.12495 1.16908 D38 -2.94869 -0.00007 0.00000 -0.11300 -0.11311 -3.06180 D39 1.15210 -0.00011 0.00000 -0.11925 -0.11942 1.03267 D40 -0.84343 -0.00005 0.00000 -0.11671 -0.11694 -0.96037 D41 1.32284 -0.00006 0.00000 -0.10936 -0.10905 1.21378 D42 -0.85956 -0.00010 0.00000 -0.11561 -0.11537 -0.97493 D43 -2.85509 -0.00004 0.00000 -0.11307 -0.11288 -2.96797 Item Value Threshold Converged? Maximum Force 0.000794 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.232079 0.001800 NO RMS Displacement 0.062665 0.001200 NO Predicted change in Energy=-3.173385D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.287061 -0.021556 -0.362312 2 6 0 -0.195785 1.287003 -0.360773 3 1 0 -0.420356 -0.816169 -0.216848 4 1 0 -1.249546 1.431098 -0.214849 5 6 0 1.695120 1.973352 1.627665 6 1 0 2.402570 2.765374 1.445091 7 1 0 0.826668 2.255299 2.186158 8 6 0 2.125125 0.668377 1.644648 9 1 0 3.158906 0.444459 1.490645 10 1 0 1.580754 -0.066833 2.203875 11 6 0 0.653704 2.361669 -0.269502 12 1 0 1.623462 2.340051 -0.724325 13 1 0 0.252638 3.349506 -0.135913 14 6 0 1.629174 -0.279970 -0.271350 15 1 0 1.979198 -1.289496 -0.158994 16 1 0 2.342351 0.388322 -0.709323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394801 0.000000 3 H 1.073783 2.120019 0.000000 4 H 2.119696 1.073531 2.395364 0.000000 5 C 3.149967 2.828512 3.957132 3.515673 0.000000 6 H 3.938155 3.492589 4.853700 4.227724 1.077552 7 H 3.459760 2.910303 4.094316 3.279452 1.070335 8 C 2.807557 3.129063 3.485473 3.927834 1.374100 9 H 3.449364 3.923211 4.161230 4.828729 2.121075 10 H 2.874196 3.400938 3.228907 4.013056 2.123075 11 C 2.413048 1.372905 3.354852 2.119271 2.198768 12 H 2.737555 2.133247 3.794265 3.056132 2.381483 13 H 3.378830 2.122631 4.220464 2.437843 2.661721 14 C 1.369788 2.407047 2.119210 3.349325 2.947552 15 H 2.124226 3.377812 2.446476 4.222504 3.730821 16 H 2.124296 2.715005 3.053831 3.772746 2.897023 6 7 8 9 10 6 H 0.000000 7 H 1.814614 0.000000 8 C 2.124664 2.120742 0.000000 9 H 2.441468 3.033516 1.068906 0.000000 10 H 3.045083 2.441568 1.072197 1.805736 0.000000 11 C 2.482205 2.464040 2.948947 3.612458 3.588124 12 H 2.343988 3.018771 2.942481 3.294988 3.790681 13 H 2.731847 2.630363 3.723581 4.419432 4.348547 14 C 3.580284 3.620904 2.194625 2.443257 2.484855 15 H 4.381131 4.403820 2.666024 2.668261 2.690132 16 H 3.208661 3.763869 2.380504 2.347290 3.045311 11 12 13 14 15 11 C 0.000000 12 H 1.071338 0.000000 13 H 1.074486 1.801218 0.000000 14 C 2.815991 2.658896 3.884107 0.000000 15 H 3.885892 3.690495 4.949937 1.074376 0.000000 16 H 2.634212 2.079969 3.669374 1.071007 1.802724 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 1.303546 -0.683860 -0.283324 2 6 0 1.284097 0.710766 -0.293800 3 1 0 1.853739 -1.182507 -1.058984 4 1 0 1.820783 1.212566 -1.076510 5 6 0 -1.542890 0.663459 -0.213874 6 1 0 -2.065634 1.160193 0.586821 7 1 0 -1.458336 1.223655 -1.121975 8 6 0 -1.503710 -0.709574 -0.251277 9 1 0 -2.001614 -1.279028 0.503954 10 1 0 -1.372444 -1.215524 -1.187435 11 6 0 0.400907 1.418622 0.483235 12 1 0 0.110725 1.065318 1.452118 13 1 0 0.314061 2.482354 0.358936 14 6 0 0.438791 -1.397037 0.504011 15 1 0 0.386215 -2.466700 0.418333 16 1 0 0.128058 -1.014577 1.454919 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4626482 3.6403266 2.3665139 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 227.8765262905 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= 5.68D-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\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\DA_TS_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.001791 0.001171 -0.005121 Ang= 0.64 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724183. 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) = -231.603067908 A.U. after 13 cycles NFock= 13 Conv=0.97D-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 -0.003126627 0.004633935 -0.000474668 2 6 0.001918683 -0.002953674 -0.000263557 3 1 0.001012088 -0.001463653 -0.000194506 4 1 -0.000339987 0.001683778 0.000384001 5 6 -0.001465068 0.005538456 -0.002509360 6 1 -0.001963403 -0.001832354 0.000738730 7 1 0.000238881 0.000490555 0.000808855 8 6 -0.001914348 -0.005718844 -0.000971145 9 1 0.003824067 -0.000213277 0.000283789 10 1 0.000587418 0.000804651 -0.000161273 11 6 -0.000115173 0.000995186 0.000884562 12 1 -0.000345028 -0.001002127 -0.000060589 13 1 -0.000298522 -0.000026769 0.000076433 14 6 0.002496600 -0.000632400 0.001009283 15 1 -0.000437800 -0.000136270 0.000758687 16 1 -0.000071780 -0.000167194 -0.000309242 ------------------------------------------------------------------- Cartesian Forces: Max 0.005718844 RMS 0.001841286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004702784 RMS 0.000905293 Search for a saddle point. Step number 41 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 16 17 20 21 22 23 25 26 27 29 30 31 32 33 34 35 36 37 38 40 41 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 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.03742 0.00231 0.01372 0.01804 0.01876 Eigenvalues --- 0.02589 0.02713 0.03700 0.04127 0.04525 Eigenvalues --- 0.05056 0.05187 0.05457 0.06158 0.06372 Eigenvalues --- 0.06894 0.06969 0.07702 0.08630 0.09552 Eigenvalues --- 0.10758 0.11586 0.12234 0.14926 0.17835 Eigenvalues --- 0.17888 0.24261 0.28483 0.28624 0.29213 Eigenvalues --- 0.30019 0.30098 0.30953 0.35755 0.40061 Eigenvalues --- 0.40278 0.40903 0.40997 0.43139 0.49938 Eigenvalues --- 0.72947 1.75544 Eigenvectors required to have negative eigenvalues: R9 R12 D7 D15 D12 1 -0.52962 -0.52664 -0.28401 0.23941 0.23891 D10 A29 D9 R3 A25 1 -0.21175 0.12371 0.12164 0.11850 0.11353 RFO step: Lambda0=9.419047973D-05 Lambda=-3.62813959D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02198767 RMS(Int)= 0.00025231 Iteration 2 RMS(Cart)= 0.00031925 RMS(Int)= 0.00008066 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63579 -0.00121 0.00000 -0.00050 -0.00046 2.63533 R2 2.02916 0.00039 0.00000 0.00121 0.00121 2.03037 R3 2.58852 0.00214 0.00000 0.00013 0.00014 2.58866 R4 2.02868 0.00061 0.00000 0.00177 0.00177 2.03045 R5 2.59441 -0.00068 0.00000 -0.00614 -0.00610 2.58831 R6 2.03628 -0.00276 0.00000 -0.00716 -0.00716 2.02912 R7 2.02264 0.00036 0.00000 0.00082 0.00082 2.02346 R8 2.59667 0.00470 0.00000 0.00383 0.00379 2.60046 R9 4.15507 -0.00104 0.00000 0.02351 0.02349 4.17856 R10 2.01994 0.00370 0.00000 0.00941 0.00941 2.02935 R11 2.02616 -0.00093 0.00000 -0.00256 -0.00256 2.02360 R12 4.14724 -0.00130 0.00000 0.02920 0.02920 4.17644 R13 2.02453 -0.00027 0.00000 -0.00106 -0.00106 2.02347 R14 2.03048 0.00010 0.00000 -0.00039 -0.00039 2.03009 R15 2.03028 0.00006 0.00000 -0.00019 -0.00019 2.03008 R16 2.02391 -0.00003 0.00000 -0.00045 -0.00045 2.02346 A1 2.05561 0.00148 0.00000 0.00897 0.00899 2.06460 A2 2.11308 0.00051 0.00000 0.00716 0.00712 2.12020 A3 2.09081 -0.00198 0.00000 -0.01579 -0.01578 2.07503 A4 2.05542 0.00143 0.00000 0.00884 0.00882 2.06424 A5 2.11793 0.00038 0.00000 0.00260 0.00260 2.12053 A6 2.08662 -0.00181 0.00000 -0.01167 -0.01167 2.07496 A7 2.01251 -0.00022 0.00000 -0.00236 -0.00234 2.01017 A8 2.08827 -0.00011 0.00000 0.00130 0.00129 2.08956 A9 1.60576 0.00005 0.00000 -0.01557 -0.01541 1.59035 A10 2.09166 0.00014 0.00000 0.00267 0.00269 2.09435 A11 1.59019 0.00003 0.00000 0.00939 0.00951 1.59971 A12 1.90351 0.00029 0.00000 0.00191 0.00153 1.90504 A13 2.09418 0.00014 0.00000 -0.00415 -0.00415 2.09003 A14 2.09298 -0.00039 0.00000 0.00089 0.00089 2.09386 A15 1.90591 -0.00091 0.00000 -0.00103 -0.00138 1.90453 A16 2.00704 0.00008 0.00000 0.00308 0.00312 2.01015 A17 1.57305 0.00070 0.00000 0.01479 0.01494 1.58799 A18 1.61512 0.00071 0.00000 -0.01262 -0.01247 1.60265 A19 1.78460 -0.00008 0.00000 -0.01088 -0.01103 1.77358 A20 2.11305 -0.00045 0.00000 -0.00403 -0.00411 2.10894 A21 2.09088 -0.00001 0.00000 0.00270 0.00266 2.09354 A22 1.50476 0.00014 0.00000 -0.00618 -0.00626 1.49851 A23 1.80481 0.00004 0.00000 0.00014 0.00026 1.80507 A24 1.99238 0.00042 0.00000 0.00896 0.00893 2.00131 A25 1.76998 -0.00015 0.00000 0.00235 0.00217 1.77215 A26 2.09835 0.00025 0.00000 -0.00419 -0.00420 2.09415 A27 2.10316 -0.00036 0.00000 0.00559 0.00557 2.10873 A28 1.81431 -0.00040 0.00000 -0.00921 -0.00910 1.80521 A29 1.50765 0.00043 0.00000 -0.00854 -0.00852 1.49913 A30 1.99560 0.00016 0.00000 0.00569 0.00560 2.00120 D1 -0.00067 0.00017 0.00000 0.00193 0.00196 0.00129 D2 2.91004 -0.00006 0.00000 -0.00075 -0.00078 2.90926 D3 -2.90968 0.00039 0.00000 0.00241 0.00248 -2.90720 D4 0.00102 0.00016 0.00000 -0.00027 -0.00026 0.00077 D5 1.03275 0.00034 0.00000 -0.00532 -0.00544 1.02731 D6 3.01757 -0.00016 0.00000 -0.01714 -0.01723 3.00034 D7 -0.58226 0.00000 0.00000 0.00210 0.00208 -0.58018 D8 -1.87163 0.00011 0.00000 -0.00815 -0.00820 -1.87983 D9 0.11319 -0.00039 0.00000 -0.01998 -0.01999 0.09320 D10 2.79654 -0.00023 0.00000 -0.00073 -0.00067 2.79587 D11 -1.01677 -0.00014 0.00000 -0.00886 -0.00874 -1.02550 D12 0.60604 -0.00014 0.00000 -0.02393 -0.02388 0.58215 D13 -2.99666 -0.00013 0.00000 -0.00252 -0.00243 -2.99909 D14 1.88989 0.00005 0.00000 -0.00889 -0.00882 1.88107 D15 -2.77049 0.00005 0.00000 -0.02396 -0.02397 -2.79446 D16 -0.09000 0.00006 0.00000 -0.00255 -0.00251 -0.09252 D17 0.01469 0.00020 0.00000 -0.01110 -0.01110 0.00359 D18 2.69376 -0.00021 0.00000 -0.01074 -0.01065 2.68311 D19 -1.76126 -0.00014 0.00000 -0.02692 -0.02686 -1.78812 D20 -2.66154 0.00071 0.00000 -0.01436 -0.01445 -2.67599 D21 0.01754 0.00030 0.00000 -0.01400 -0.01400 0.00354 D22 1.84570 0.00037 0.00000 -0.03018 -0.03021 1.81549 D23 1.82708 0.00040 0.00000 -0.02868 -0.02873 1.79835 D24 -1.77703 0.00000 0.00000 -0.02832 -0.02828 -1.80531 D25 0.05113 0.00006 0.00000 -0.04450 -0.04448 0.00665 D26 2.97371 0.00003 0.00000 0.03395 0.03401 3.00771 D27 0.86204 0.00047 0.00000 0.03998 0.03999 0.90203 D28 -1.12664 0.00000 0.00000 0.03219 0.03223 -1.09441 D29 -1.29584 -0.00019 0.00000 0.03145 0.03145 -1.26439 D30 2.87568 0.00025 0.00000 0.03748 0.03743 2.91311 D31 0.88700 -0.00022 0.00000 0.02969 0.02967 0.91667 D32 0.83746 0.00005 0.00000 0.03876 0.03880 0.87626 D33 -1.27421 0.00049 0.00000 0.04479 0.04478 -1.22942 D34 3.02030 0.00002 0.00000 0.03700 0.03703 3.05733 D35 -0.93235 0.00065 0.00000 0.04419 0.04419 -0.88816 D36 -3.12106 0.00061 0.00000 0.05172 0.05172 -3.06934 D37 1.16908 0.00036 0.00000 0.04833 0.04830 1.21738 D38 -3.06180 0.00041 0.00000 0.04281 0.04278 -3.01901 D39 1.03267 0.00037 0.00000 0.05034 0.05032 1.08299 D40 -0.96037 0.00013 0.00000 0.04695 0.04690 -0.91347 D41 1.21378 0.00028 0.00000 0.03928 0.03932 1.25311 D42 -0.97493 0.00024 0.00000 0.04681 0.04686 -0.92808 D43 -2.96797 -0.00001 0.00000 0.04342 0.04343 -2.92454 Item Value Threshold Converged? Maximum Force 0.004703 0.000450 NO RMS Force 0.000905 0.000300 NO Maximum Displacement 0.081923 0.001800 NO RMS Displacement 0.021992 0.001200 NO Predicted change in Energy=-1.414691D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.281261 -0.014953 -0.364090 2 6 0 -0.193951 1.296137 -0.366113 3 1 0 -0.423618 -0.811882 -0.214295 4 1 0 -1.245811 1.456448 -0.216554 5 6 0 1.680648 1.968484 1.638660 6 1 0 2.364856 2.777717 1.465540 7 1 0 0.802925 2.225376 2.195582 8 6 0 2.143747 0.672653 1.643464 9 1 0 3.186875 0.478935 1.477381 10 1 0 1.624106 -0.079052 2.201694 11 6 0 0.657112 2.365905 -0.280668 12 1 0 1.632890 2.327380 -0.719906 13 1 0 0.262082 3.356619 -0.152166 14 6 0 1.620234 -0.290352 -0.275646 15 1 0 1.952513 -1.303585 -0.145201 16 1 0 2.345176 0.364658 -0.713788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394557 0.000000 3 H 1.074426 2.125921 0.000000 4 H 2.125733 1.074466 2.412743 0.000000 5 C 3.146953 2.825825 3.948647 3.502593 0.000000 6 H 3.935470 3.478150 4.845891 4.196678 1.073764 7 H 3.441385 2.901642 4.066553 3.256834 1.070771 8 C 2.823461 3.145150 3.499497 3.945011 1.376104 9 H 3.475274 3.936530 4.190899 4.844961 2.124497 10 H 2.896651 3.433673 3.250725 4.054887 2.124290 11 C 2.411785 1.369676 3.357189 2.110056 2.211197 12 H 2.727642 2.127435 3.786798 3.049395 2.386194 13 H 3.378280 2.121161 4.224979 2.426630 2.673258 14 C 1.369860 2.411721 2.110235 3.356936 2.961513 15 H 2.121690 3.378559 2.427457 4.225181 3.736644 16 H 2.127472 2.726847 3.049584 3.786084 2.923673 6 7 8 9 10 6 H 0.000000 7 H 1.810433 0.000000 8 C 2.124110 2.124520 0.000000 9 H 2.441363 3.041230 1.073883 0.000000 10 H 3.041672 2.446377 1.070845 1.810588 0.000000 11 C 2.476938 2.484517 2.963018 3.612629 3.615939 12 H 2.348351 3.033038 2.929951 3.264917 3.785068 13 H 2.715467 2.661606 3.737462 4.414850 4.381735 14 C 3.605446 3.619924 2.210074 2.473715 2.486338 15 H 4.406988 4.387981 2.672341 2.708098 2.667442 16 H 3.251570 3.782227 2.385806 2.350050 3.035928 11 12 13 14 15 11 C 0.000000 12 H 1.070774 0.000000 13 H 1.074279 1.805762 0.000000 14 C 2.825479 2.655193 3.893613 0.000000 15 H 3.893786 3.690034 4.957328 1.074274 0.000000 16 H 2.653703 2.087980 3.688702 1.070770 1.805688 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 1.293280 -0.698364 -0.290033 2 6 0 1.294180 0.696192 -0.291518 3 1 0 1.828149 -1.208793 -1.069628 4 1 0 1.828821 1.203948 -1.073068 5 6 0 -1.530914 0.688488 -0.227702 6 1 0 -2.038381 1.217550 0.556862 7 1 0 -1.427085 1.227245 -1.147220 8 6 0 -1.529577 -0.687607 -0.232657 9 1 0 -2.038732 -1.223790 0.546120 10 1 0 -1.421413 -1.219110 -1.155974 11 6 0 0.429987 1.413192 0.492760 12 1 0 0.126034 1.046318 1.451704 13 1 0 0.359632 2.478958 0.377576 14 6 0 0.427269 -1.412285 0.495370 15 1 0 0.355746 -2.478364 0.383907 16 1 0 0.121873 -1.041658 1.452405 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4443060 3.6225770 2.3536470 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 227.5296380917 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= 5.70D-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\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\DA_TS_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 -0.000680 -0.001504 0.007911 Ang= -0.93 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724156. 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) = -231.603207534 A.U. after 12 cycles NFock= 12 Conv=0.80D-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 0.000130793 -0.000141874 -0.000021307 2 6 -0.000131650 0.000032341 0.000090073 3 1 -0.000068952 0.000016063 0.000003652 4 1 -0.000028118 -0.000049028 -0.000026742 5 6 0.000232113 -0.000476256 0.000199446 6 1 -0.000041717 0.000032565 -0.000049803 7 1 -0.000044709 -0.000031149 -0.000049417 8 6 -0.000016574 0.000497693 0.000173664 9 1 -0.000113286 -0.000011439 -0.000080867 10 1 0.000025130 0.000013912 -0.000037966 11 6 0.000051835 0.000095767 -0.000151772 12 1 0.000025470 0.000000371 0.000040003 13 1 0.000035295 0.000015287 0.000001052 14 6 -0.000055846 0.000032974 -0.000107712 15 1 -0.000023825 -0.000008012 0.000013139 16 1 0.000024042 -0.000019214 0.000004559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000497693 RMS 0.000125863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000439175 RMS 0.000058459 Search for a saddle point. Step number 42 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 16 17 20 21 22 23 24 25 26 27 29 30 31 32 34 35 36 37 38 40 41 42 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 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.03369 0.00198 0.01353 0.01780 0.02029 Eigenvalues --- 0.02564 0.02648 0.03707 0.04123 0.04497 Eigenvalues --- 0.05077 0.05146 0.05480 0.06119 0.06380 Eigenvalues --- 0.06904 0.06962 0.07709 0.08658 0.09622 Eigenvalues --- 0.10772 0.11578 0.12396 0.14925 0.17804 Eigenvalues --- 0.17905 0.24240 0.28496 0.28653 0.29160 Eigenvalues --- 0.30024 0.30111 0.30951 0.35970 0.40060 Eigenvalues --- 0.40277 0.40878 0.40990 0.42927 0.49958 Eigenvalues --- 0.72927 1.75096 Eigenvectors required to have negative eigenvalues: R12 R9 D7 D15 D12 1 0.53140 0.51004 0.30650 -0.24187 -0.23961 D10 A29 D9 R3 A25 1 0.21469 -0.12872 -0.12402 -0.12158 -0.11983 RFO step: Lambda0=3.083404032D-07 Lambda=-2.78448547D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00378335 RMS(Int)= 0.00000766 Iteration 2 RMS(Cart)= 0.00000945 RMS(Int)= 0.00000245 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63533 0.00005 0.00000 -0.00024 -0.00024 2.63509 R2 2.03037 0.00003 0.00000 0.00020 0.00020 2.03057 R3 2.58866 -0.00005 0.00000 0.00048 0.00048 2.58914 R4 2.03045 0.00002 0.00000 0.00019 0.00019 2.03064 R5 2.58831 0.00012 0.00000 0.00099 0.00099 2.58930 R6 2.02912 0.00001 0.00000 0.00002 0.00002 2.02915 R7 2.02346 0.00000 0.00000 -0.00001 -0.00001 2.02345 R8 2.60046 -0.00044 0.00000 -0.00042 -0.00043 2.60003 R9 4.17856 0.00009 0.00000 -0.00390 -0.00390 4.17465 R10 2.02935 -0.00010 0.00000 -0.00051 -0.00051 2.02884 R11 2.02360 -0.00004 0.00000 -0.00021 -0.00021 2.02339 R12 4.17644 0.00011 0.00000 -0.00105 -0.00106 4.17538 R13 2.02347 0.00001 0.00000 0.00004 0.00004 2.02351 R14 2.03009 0.00000 0.00000 0.00003 0.00003 2.03012 R15 2.03008 0.00000 0.00000 0.00004 0.00004 2.03012 R16 2.02346 0.00000 0.00000 0.00003 0.00003 2.02350 A1 2.06460 -0.00005 0.00000 -0.00048 -0.00048 2.06412 A2 2.12020 -0.00003 0.00000 -0.00029 -0.00029 2.11992 A3 2.07503 0.00008 0.00000 0.00082 0.00082 2.07585 A4 2.06424 -0.00003 0.00000 -0.00005 -0.00005 2.06419 A5 2.12053 -0.00004 0.00000 -0.00052 -0.00052 2.12002 A6 2.07496 0.00008 0.00000 0.00068 0.00068 2.07564 A7 2.01017 0.00000 0.00000 -0.00008 -0.00008 2.01009 A8 2.08956 0.00002 0.00000 0.00058 0.00058 2.09014 A9 1.59035 -0.00007 0.00000 -0.00183 -0.00182 1.58853 A10 2.09435 0.00000 0.00000 -0.00048 -0.00048 2.09387 A11 1.59971 -0.00001 0.00000 0.00189 0.00189 1.60160 A12 1.90504 0.00003 0.00000 -0.00013 -0.00014 1.90490 A13 2.09003 0.00001 0.00000 0.00001 0.00001 2.09005 A14 2.09386 0.00001 0.00000 0.00028 0.00028 2.09415 A15 1.90453 0.00005 0.00000 0.00037 0.00036 1.90489 A16 2.01015 0.00000 0.00000 -0.00015 -0.00015 2.01001 A17 1.58799 -0.00006 0.00000 0.00070 0.00070 1.58870 A18 1.60265 -0.00004 0.00000 -0.00146 -0.00145 1.60119 A19 1.77358 -0.00001 0.00000 -0.00028 -0.00029 1.77329 A20 2.10894 0.00003 0.00000 -0.00024 -0.00024 2.10870 A21 2.09354 0.00000 0.00000 0.00014 0.00014 2.09368 A22 1.49851 -0.00004 0.00000 0.00094 0.00094 1.49945 A23 1.80507 0.00001 0.00000 0.00036 0.00037 1.80543 A24 2.00131 -0.00001 0.00000 -0.00032 -0.00033 2.00099 A25 1.77215 0.00001 0.00000 0.00136 0.00136 1.77351 A26 2.09415 -0.00003 0.00000 -0.00034 -0.00034 2.09382 A27 2.10873 0.00003 0.00000 -0.00013 -0.00013 2.10860 A28 1.80521 0.00001 0.00000 0.00020 0.00021 1.80541 A29 1.49913 -0.00002 0.00000 0.00017 0.00017 1.49930 A30 2.00120 0.00000 0.00000 -0.00029 -0.00029 2.00091 D1 0.00129 -0.00002 0.00000 -0.00137 -0.00137 -0.00008 D2 2.90926 -0.00001 0.00000 -0.00073 -0.00073 2.90853 D3 -2.90720 -0.00001 0.00000 -0.00174 -0.00173 -2.90894 D4 0.00077 0.00000 0.00000 -0.00109 -0.00109 -0.00032 D5 1.02731 -0.00003 0.00000 -0.00130 -0.00131 1.02600 D6 3.00034 -0.00002 0.00000 -0.00024 -0.00024 3.00010 D7 -0.58018 -0.00002 0.00000 -0.00230 -0.00231 -0.58249 D8 -1.87983 -0.00001 0.00000 -0.00150 -0.00150 -1.88133 D9 0.09320 0.00000 0.00000 -0.00043 -0.00043 0.09277 D10 2.79587 0.00000 0.00000 -0.00250 -0.00250 2.79337 D11 -1.02550 0.00002 0.00000 -0.00064 -0.00064 -1.02614 D12 0.58215 -0.00002 0.00000 0.00025 0.00025 0.58241 D13 -2.99909 0.00002 0.00000 -0.00096 -0.00096 -3.00005 D14 1.88107 0.00002 0.00000 -0.00009 -0.00009 1.88099 D15 -2.79446 -0.00002 0.00000 0.00081 0.00081 -2.79365 D16 -0.09252 0.00002 0.00000 -0.00040 -0.00040 -0.09292 D17 0.00359 -0.00001 0.00000 -0.00469 -0.00469 -0.00110 D18 2.68311 0.00004 0.00000 -0.00437 -0.00437 2.67875 D19 -1.78812 0.00003 0.00000 -0.00581 -0.00581 -1.79393 D20 -2.67599 -0.00006 0.00000 -0.00472 -0.00472 -2.68071 D21 0.00354 -0.00001 0.00000 -0.00441 -0.00441 -0.00087 D22 1.81549 -0.00002 0.00000 -0.00585 -0.00585 1.80965 D23 1.79835 -0.00007 0.00000 -0.00677 -0.00677 1.79158 D24 -1.80531 -0.00002 0.00000 -0.00645 -0.00645 -1.81176 D25 0.00665 -0.00003 0.00000 -0.00789 -0.00790 -0.00125 D26 3.00771 0.00003 0.00000 0.00693 0.00693 3.01464 D27 0.90203 0.00000 0.00000 0.00700 0.00700 0.90903 D28 -1.09441 0.00003 0.00000 0.00711 0.00711 -1.08730 D29 -1.26439 0.00002 0.00000 0.00684 0.00684 -1.25755 D30 2.91311 0.00000 0.00000 0.00691 0.00691 2.92002 D31 0.91667 0.00002 0.00000 0.00702 0.00702 0.92369 D32 0.87626 0.00003 0.00000 0.00710 0.00710 0.88336 D33 -1.22942 0.00001 0.00000 0.00717 0.00717 -1.22226 D34 3.05733 0.00003 0.00000 0.00728 0.00728 3.06460 D35 -0.88816 -0.00002 0.00000 0.00690 0.00690 -0.88125 D36 -3.06934 0.00001 0.00000 0.00660 0.00660 -3.06274 D37 1.21738 0.00001 0.00000 0.00685 0.00685 1.22423 D38 -3.01901 -0.00002 0.00000 0.00651 0.00651 -3.01250 D39 1.08299 0.00000 0.00000 0.00621 0.00621 1.08920 D40 -0.91347 0.00001 0.00000 0.00646 0.00646 -0.90701 D41 1.25311 -0.00001 0.00000 0.00668 0.00668 1.25978 D42 -0.92808 0.00001 0.00000 0.00638 0.00638 -0.92170 D43 -2.92454 0.00001 0.00000 0.00663 0.00663 -2.91791 Item Value Threshold Converged? Maximum Force 0.000439 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.014230 0.001800 NO RMS Displacement 0.003783 0.001200 NO Predicted change in Energy=-1.237879D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.279982 -0.014569 -0.363298 2 6 0 -0.193547 1.296992 -0.366398 3 1 0 -0.426425 -0.810255 -0.213344 4 1 0 -1.245587 1.458601 -0.218787 5 6 0 1.677833 1.967692 1.639423 6 1 0 2.358398 2.780554 1.468888 7 1 0 0.798358 2.219232 2.196010 8 6 0 2.146239 0.674003 1.641967 9 1 0 3.189350 0.484744 1.472414 10 1 0 1.631636 -0.080354 2.201069 11 6 0 0.659622 2.365695 -0.280237 12 1 0 1.635754 2.325143 -0.718554 13 1 0 0.266278 3.357314 -0.153435 14 6 0 1.618919 -0.291242 -0.274331 15 1 0 1.949845 -1.304798 -0.142816 16 1 0 2.344388 0.361734 -0.714678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394429 0.000000 3 H 1.074530 2.125593 0.000000 4 H 2.125671 1.074567 2.412212 0.000000 5 C 3.145510 2.824044 3.946851 3.501214 0.000000 6 H 3.935661 3.475868 4.845519 4.193390 1.073777 7 H 3.436369 2.898334 4.059910 3.253846 1.070765 8 C 2.824559 3.145830 3.501971 3.947466 1.375878 9 H 3.476143 3.935095 4.194358 4.845331 2.124079 10 H 2.899529 3.438061 3.255420 4.062327 2.124163 11 C 2.411780 1.370200 3.357176 2.111023 2.209130 12 H 2.727375 2.127781 3.786626 3.050048 2.385288 13 H 3.378436 2.121726 4.225170 2.427987 2.671681 14 C 1.370115 2.411638 2.111049 3.357147 2.961200 15 H 2.121732 3.378377 2.428211 4.225274 3.736249 16 H 2.127637 2.727108 3.049967 3.786416 2.926634 6 7 8 9 10 6 H 0.000000 7 H 1.810391 0.000000 8 C 2.124271 2.124024 0.000000 9 H 2.441564 3.041198 1.073614 0.000000 10 H 3.041228 2.445909 1.070732 1.810179 0.000000 11 C 2.473336 2.484452 2.960865 3.606839 3.617298 12 H 2.348301 3.034325 2.925562 3.255928 3.782939 13 H 2.709530 2.664251 3.736025 4.409013 4.384684 14 C 3.608541 3.616404 2.209516 2.473767 2.484399 15 H 4.410738 4.383471 2.672017 2.710683 2.663516 16 H 3.258657 3.783201 2.385487 2.347863 3.033980 11 12 13 14 15 11 C 0.000000 12 H 1.070794 0.000000 13 H 1.074294 1.805603 0.000000 14 C 2.824818 2.653881 3.893098 0.000000 15 H 3.893081 3.688712 4.956794 1.074293 0.000000 16 H 2.653872 2.087379 3.688772 1.070788 1.805552 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 1.294150 -0.696812 -0.290716 2 6 0 1.293704 0.697617 -0.290347 3 1 0 1.830222 -1.205280 -1.070908 4 1 0 1.829514 1.206931 -1.070220 5 6 0 -1.529695 0.687584 -0.230878 6 1 0 -2.038171 1.221039 0.550067 7 1 0 -1.423253 1.221874 -1.152692 8 6 0 -1.529743 -0.688294 -0.229980 9 1 0 -2.037350 -1.220525 0.552141 10 1 0 -1.424158 -1.224034 -1.151013 11 6 0 0.427117 1.412408 0.494222 12 1 0 0.122641 1.043408 1.452206 13 1 0 0.356023 2.478397 0.381440 14 6 0 0.428273 -1.412410 0.493753 15 1 0 0.357676 -2.478396 0.380641 16 1 0 0.124019 -1.043971 1.452016 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4458294 3.6239165 2.3545279 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 227.5534963232 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= 5.70D-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\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\DA_TS_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000066 0.000159 -0.000368 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=4724156. 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) = -231.603208441 A.U. after 10 cycles NFock= 10 Conv=0.48D-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 -0.000006687 0.000044088 0.000001201 2 6 0.000018189 0.000038955 0.000016418 3 1 0.000063913 0.000010436 0.000003119 4 1 0.000078710 0.000014243 -0.000003704 5 6 -0.000062741 0.000071656 -0.000062036 6 1 -0.000007717 -0.000010572 -0.000000251 7 1 0.000002369 0.000017352 0.000044953 8 6 -0.000069316 -0.000069048 -0.000087588 9 1 0.000116533 -0.000014682 0.000008598 10 1 -0.000033318 -0.000018460 0.000034883 11 6 -0.000051162 -0.000089778 0.000014417 12 1 -0.000012109 -0.000000830 -0.000013585 13 1 -0.000002430 -0.000003024 0.000013106 14 6 -0.000020205 0.000006617 0.000014894 15 1 -0.000012437 -0.000001516 0.000018197 16 1 -0.000001592 0.000004562 -0.000002624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116533 RMS 0.000039927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000118476 RMS 0.000026994 Search for a saddle point. Step number 43 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 16 17 20 21 22 23 24 25 26 27 29 30 31 32 34 35 36 37 38 40 41 42 43 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 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.02990 0.00225 0.01466 0.01762 0.01966 Eigenvalues --- 0.02525 0.02668 0.03690 0.04087 0.04451 Eigenvalues --- 0.05063 0.05139 0.05468 0.06098 0.06388 Eigenvalues --- 0.06903 0.06975 0.07701 0.08657 0.09599 Eigenvalues --- 0.10777 0.11522 0.12410 0.14949 0.17762 Eigenvalues --- 0.17912 0.24235 0.28502 0.28664 0.29196 Eigenvalues --- 0.30036 0.30145 0.30981 0.36196 0.40061 Eigenvalues --- 0.40277 0.40880 0.40990 0.42995 0.49906 Eigenvalues --- 0.72888 1.74253 Eigenvectors required to have negative eigenvalues: R12 R9 D7 D12 D15 1 0.53236 0.50626 0.31228 -0.24345 -0.23743 D10 D9 A29 A25 R3 1 0.20033 -0.14289 -0.13066 -0.12249 -0.11811 RFO step: Lambda0=3.696575927D-08 Lambda=-2.96664154D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00056381 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63509 -0.00002 0.00000 0.00007 0.00007 2.63516 R2 2.03057 -0.00005 0.00000 -0.00015 -0.00015 2.03042 R3 2.58914 -0.00006 0.00000 -0.00023 -0.00023 2.58891 R4 2.03064 -0.00008 0.00000 -0.00023 -0.00023 2.03040 R5 2.58930 -0.00012 0.00000 -0.00042 -0.00042 2.58889 R6 2.02915 -0.00001 0.00000 -0.00002 -0.00002 2.02912 R7 2.02345 0.00003 0.00000 0.00006 0.00006 2.02351 R8 2.60003 0.00007 0.00000 0.00001 0.00001 2.60004 R9 4.17465 -0.00004 0.00000 0.00096 0.00096 4.17562 R10 2.02884 0.00011 0.00000 0.00033 0.00033 2.02917 R11 2.02339 0.00005 0.00000 0.00015 0.00015 2.02354 R12 4.17538 -0.00006 0.00000 0.00014 0.00014 4.17552 R13 2.02351 -0.00001 0.00000 -0.00002 -0.00002 2.02349 R14 2.03012 0.00000 0.00000 -0.00001 -0.00001 2.03011 R15 2.03012 0.00000 0.00000 -0.00001 -0.00001 2.03011 R16 2.02350 0.00000 0.00000 -0.00001 -0.00001 2.02349 A1 2.06412 0.00003 0.00000 0.00016 0.00016 2.06428 A2 2.11992 0.00003 0.00000 0.00017 0.00017 2.12008 A3 2.07585 -0.00006 0.00000 -0.00039 -0.00039 2.07547 A4 2.06419 0.00002 0.00000 0.00006 0.00006 2.06425 A5 2.12002 0.00001 0.00000 0.00007 0.00007 2.12009 A6 2.07564 -0.00003 0.00000 -0.00017 -0.00017 2.07546 A7 2.01009 0.00000 0.00000 -0.00003 -0.00003 2.01006 A8 2.09014 0.00000 0.00000 -0.00013 -0.00013 2.09001 A9 1.58853 0.00001 0.00000 0.00007 0.00007 1.58860 A10 2.09387 0.00000 0.00000 0.00015 0.00015 2.09402 A11 1.60160 0.00001 0.00000 -0.00005 -0.00005 1.60155 A12 1.90490 -0.00001 0.00000 -0.00001 -0.00001 1.90489 A13 2.09005 0.00001 0.00000 -0.00006 -0.00006 2.08999 A14 2.09415 -0.00002 0.00000 -0.00010 -0.00010 2.09405 A15 1.90489 -0.00001 0.00000 -0.00002 -0.00002 1.90487 A16 2.01001 0.00001 0.00000 0.00005 0.00005 2.01005 A17 1.58870 0.00001 0.00000 0.00000 0.00000 1.58870 A18 1.60119 0.00002 0.00000 0.00029 0.00029 1.60149 A19 1.77329 -0.00001 0.00000 -0.00016 -0.00016 1.77313 A20 2.10870 -0.00001 0.00000 0.00004 0.00004 2.10874 A21 2.09368 0.00001 0.00000 0.00013 0.00013 2.09381 A22 1.49945 0.00002 0.00000 -0.00010 -0.00010 1.49934 A23 1.80543 -0.00001 0.00000 -0.00027 -0.00027 1.80516 A24 2.00099 0.00000 0.00000 0.00006 0.00006 2.00105 A25 1.77351 -0.00002 0.00000 -0.00031 -0.00031 1.77320 A26 2.09382 0.00000 0.00000 -0.00002 -0.00002 2.09379 A27 2.10860 0.00000 0.00000 0.00013 0.00013 2.10873 A28 1.80541 -0.00001 0.00000 -0.00021 -0.00021 1.80520 A29 1.49930 0.00002 0.00000 -0.00002 -0.00002 1.49929 A30 2.00091 0.00000 0.00000 0.00013 0.00013 2.00104 D1 -0.00008 0.00000 0.00000 0.00017 0.00017 0.00009 D2 2.90853 0.00000 0.00000 -0.00008 -0.00008 2.90846 D3 -2.90894 0.00001 0.00000 0.00052 0.00052 -2.90842 D4 -0.00032 0.00001 0.00000 0.00027 0.00027 -0.00005 D5 1.02600 0.00001 0.00000 0.00024 0.00024 1.02624 D6 3.00010 -0.00001 0.00000 -0.00025 -0.00025 2.99985 D7 -0.58249 0.00001 0.00000 0.00042 0.00042 -0.58207 D8 -1.88133 0.00001 0.00000 0.00052 0.00052 -1.88082 D9 0.09277 -0.00001 0.00000 0.00002 0.00002 0.09279 D10 2.79337 0.00001 0.00000 0.00069 0.00069 2.79406 D11 -1.02614 -0.00002 0.00000 -0.00005 -0.00005 -1.02619 D12 0.58241 0.00000 0.00000 -0.00026 -0.00026 0.58215 D13 -3.00005 0.00000 0.00000 0.00035 0.00035 -2.99970 D14 1.88099 -0.00001 0.00000 -0.00027 -0.00027 1.88072 D15 -2.79365 0.00001 0.00000 -0.00048 -0.00048 -2.79413 D16 -0.09292 0.00001 0.00000 0.00013 0.00013 -0.09279 D17 -0.00110 0.00001 0.00000 0.00101 0.00101 -0.00009 D18 2.67875 -0.00001 0.00000 0.00075 0.00075 2.67949 D19 -1.79393 0.00001 0.00000 0.00105 0.00105 -1.79287 D20 -2.68071 0.00002 0.00000 0.00104 0.00104 -2.67967 D21 -0.00087 0.00001 0.00000 0.00078 0.00078 -0.00009 D22 1.80965 0.00002 0.00000 0.00108 0.00108 1.81073 D23 1.79158 0.00001 0.00000 0.00103 0.00103 1.79261 D24 -1.81176 0.00000 0.00000 0.00077 0.00077 -1.81100 D25 -0.00125 0.00001 0.00000 0.00107 0.00107 -0.00018 D26 3.01464 0.00000 0.00000 -0.00100 -0.00100 3.01364 D27 0.90903 0.00000 0.00000 -0.00102 -0.00102 0.90801 D28 -1.08730 0.00000 0.00000 -0.00105 -0.00105 -1.08834 D29 -1.25755 0.00000 0.00000 -0.00103 -0.00103 -1.25858 D30 2.92002 0.00000 0.00000 -0.00104 -0.00104 2.91897 D31 0.92369 -0.00001 0.00000 -0.00107 -0.00107 0.92262 D32 0.88336 0.00000 0.00000 -0.00089 -0.00089 0.88247 D33 -1.22226 0.00000 0.00000 -0.00090 -0.00090 -1.22316 D34 3.06460 -0.00001 0.00000 -0.00093 -0.00093 3.06367 D35 -0.88125 0.00001 0.00000 -0.00091 -0.00091 -0.88217 D36 -3.06274 0.00002 0.00000 -0.00067 -0.00067 -3.06340 D37 1.22423 0.00001 0.00000 -0.00079 -0.00079 1.22344 D38 -3.01250 0.00000 0.00000 -0.00084 -0.00084 -3.01335 D39 1.08920 0.00001 0.00000 -0.00060 -0.00060 1.08860 D40 -0.90701 0.00000 0.00000 -0.00072 -0.00072 -0.90774 D41 1.25978 0.00000 0.00000 -0.00090 -0.00090 1.25888 D42 -0.92170 0.00000 0.00000 -0.00065 -0.00065 -0.92235 D43 -2.91791 -0.00001 0.00000 -0.00078 -0.00078 -2.91869 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.002233 0.001800 NO RMS Displacement 0.000564 0.001200 YES Predicted change in Energy=-1.298507D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.280272 -0.014520 -0.363467 2 6 0 -0.193570 1.296966 -0.366396 3 1 0 -0.425713 -0.810423 -0.213246 4 1 0 -1.245434 1.458388 -0.218228 5 6 0 1.678095 1.967704 1.639344 6 1 0 2.359154 2.780035 1.468312 7 1 0 0.798957 2.220068 2.196151 8 6 0 2.145784 0.673752 1.642119 9 1 0 3.189071 0.483953 1.473150 10 1 0 1.630454 -0.080274 2.201150 11 6 0 0.659171 2.365751 -0.280517 12 1 0 1.635260 2.325448 -0.718929 13 1 0 0.265715 3.357263 -0.153259 14 6 0 1.619116 -0.291094 -0.274646 15 1 0 1.950082 -1.304622 -0.143044 16 1 0 2.344630 0.362091 -0.714599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394465 0.000000 3 H 1.074450 2.125661 0.000000 4 H 2.125637 1.074443 2.412358 0.000000 5 C 3.145533 2.824183 3.946656 3.501000 0.000000 6 H 3.935315 3.475924 4.845050 4.193355 1.073766 7 H 3.437159 2.898943 4.060651 3.254062 1.070796 8 C 2.824222 3.145648 3.501107 3.946758 1.375882 9 H 3.476025 3.935375 4.193567 4.845113 2.124190 10 H 2.899065 3.437462 3.254267 4.060986 2.124173 11 C 2.411667 1.369980 3.357020 2.110618 2.209641 12 H 2.727232 2.127598 3.786425 3.049737 2.385637 13 H 3.378361 2.121601 4.225077 2.427657 2.671913 14 C 1.369995 2.411677 2.110639 3.357010 2.961251 15 H 2.121607 3.378371 2.427667 4.225069 3.736175 16 H 2.127606 2.727214 3.049745 3.786399 2.926313 6 7 8 9 10 6 H 0.000000 7 H 1.810394 0.000000 8 C 2.124185 2.124144 0.000000 9 H 2.441470 3.041293 1.073788 0.000000 10 H 3.041286 2.446014 1.070811 1.810420 0.000000 11 C 2.473858 2.484883 2.961318 3.607894 3.617333 12 H 2.348338 3.034501 2.926308 3.257398 3.783435 13 H 2.710198 2.664073 3.736211 4.409889 4.384337 14 C 3.607962 3.617103 2.209591 2.473914 2.484781 15 H 4.410014 4.384103 2.671904 2.710383 2.663913 16 H 3.257570 3.783338 2.385538 2.348228 3.034357 11 12 13 14 15 11 C 0.000000 12 H 1.070784 0.000000 13 H 1.074289 1.805624 0.000000 14 C 2.824952 2.654042 3.893191 0.000000 15 H 3.893198 3.688924 4.956851 1.074289 0.000000 16 H 2.654026 2.087581 3.688909 1.070785 1.805623 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 1.293669 -0.697401 -0.290656 2 6 0 1.293899 0.697064 -0.290599 3 1 0 1.828988 -1.206419 -1.070897 4 1 0 1.829322 1.205938 -1.070854 5 6 0 -1.529629 0.688144 -0.230413 6 1 0 -2.037590 1.221123 0.551178 7 1 0 -1.423684 1.223075 -1.151949 8 6 0 -1.529890 -0.687738 -0.230266 9 1 0 -2.038003 -1.220347 0.551508 10 1 0 -1.424234 -1.222939 -1.151696 11 6 0 0.428200 1.412418 0.494052 12 1 0 0.123763 1.043767 1.452172 13 1 0 0.357299 2.478375 0.380894 14 6 0 0.427764 -1.412535 0.493995 15 1 0 0.356608 -2.478475 0.380839 16 1 0 0.123454 -1.043814 1.452129 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4454686 3.6239281 2.3544955 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 227.5532720831 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= 5.70D-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\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\DA_TS_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 -0.000063 0.000211 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=4724156. 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) = -231.603208561 A.U. after 9 cycles NFock= 9 Conv=0.55D-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 0.000007267 0.000004926 -0.000004045 2 6 0.000002305 -0.000016442 0.000014608 3 1 -0.000012107 -0.000009168 0.000001148 4 1 -0.000021185 0.000001989 -0.000002347 5 6 0.000015528 -0.000011970 0.000014180 6 1 -0.000009209 0.000004151 -0.000006933 7 1 -0.000001703 -0.000001725 -0.000003936 8 6 0.000011297 0.000009923 0.000015096 9 1 -0.000019882 -0.000007813 -0.000003734 10 1 0.000001615 0.000010407 -0.000008419 11 6 0.000018645 0.000015218 -0.000008998 12 1 0.000004026 0.000002776 0.000002552 13 1 -0.000005272 -0.000002816 0.000001354 14 6 0.000009893 0.000002606 -0.000015771 15 1 -0.000004709 -0.000000675 0.000005157 16 1 0.000003491 -0.000001386 0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021185 RMS 0.000009443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020715 RMS 0.000005337 Search for a saddle point. Step number 44 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 16 17 20 21 22 23 24 25 26 27 29 30 31 32 34 35 36 37 38 40 41 42 43 44 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 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.02884 0.00031 0.01464 0.01758 0.02050 Eigenvalues --- 0.02536 0.02647 0.03682 0.04054 0.04465 Eigenvalues --- 0.05063 0.05132 0.05455 0.06087 0.06405 Eigenvalues --- 0.06895 0.07028 0.07693 0.08614 0.09595 Eigenvalues --- 0.10777 0.11480 0.12535 0.14993 0.17728 Eigenvalues --- 0.17923 0.24232 0.28515 0.28686 0.29263 Eigenvalues --- 0.30045 0.30185 0.31067 0.36601 0.40061 Eigenvalues --- 0.40279 0.40873 0.40987 0.42961 0.49903 Eigenvalues --- 0.72842 1.73877 Eigenvectors required to have negative eigenvalues: R12 R9 D7 D15 D12 1 0.52427 0.50870 0.31271 -0.25447 -0.24503 D10 D9 A29 A25 R3 1 0.20789 -0.13464 -0.12783 -0.12407 -0.11661 RFO step: Lambda0=3.246541837D-10 Lambda=-6.54184836D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00142988 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63516 0.00000 0.00000 0.00002 0.00002 2.63517 R2 2.03042 0.00001 0.00000 0.00020 0.00020 2.03061 R3 2.58891 0.00001 0.00000 0.00013 0.00013 2.58904 R4 2.03040 0.00002 0.00000 0.00032 0.00032 2.03072 R5 2.58889 0.00002 0.00000 0.00021 0.00021 2.58910 R6 2.02912 0.00000 0.00000 -0.00002 -0.00002 2.02910 R7 2.02351 0.00000 0.00000 -0.00003 -0.00003 2.02349 R8 2.60004 -0.00001 0.00000 0.00015 0.00015 2.60019 R9 4.17562 0.00000 0.00000 0.00047 0.00047 4.17608 R10 2.02917 -0.00002 0.00000 -0.00022 -0.00022 2.02895 R11 2.02354 -0.00001 0.00000 -0.00016 -0.00016 2.02338 R12 4.17552 0.00001 0.00000 -0.00029 -0.00029 4.17523 R13 2.02349 0.00000 0.00000 0.00001 0.00001 2.02350 R14 2.03011 0.00000 0.00000 -0.00001 -0.00001 2.03011 R15 2.03011 0.00000 0.00000 0.00000 0.00000 2.03011 R16 2.02349 0.00000 0.00000 0.00001 0.00001 2.02350 A1 2.06428 0.00000 0.00000 0.00002 0.00002 2.06430 A2 2.12008 0.00000 0.00000 -0.00007 -0.00007 2.12001 A3 2.07547 0.00000 0.00000 0.00004 0.00004 2.07551 A4 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 A5 2.12009 0.00000 0.00000 0.00010 0.00010 2.12019 A6 2.07546 0.00000 0.00000 -0.00004 -0.00004 2.07542 A7 2.01006 0.00000 0.00000 0.00004 0.00004 2.01010 A8 2.09001 0.00001 0.00000 0.00001 0.00001 2.09002 A9 1.58860 -0.00001 0.00000 0.00037 0.00037 1.58897 A10 2.09402 0.00000 0.00000 0.00012 0.00012 2.09413 A11 1.60155 0.00000 0.00000 -0.00079 -0.00079 1.60077 A12 1.90489 0.00000 0.00000 0.00003 0.00003 1.90492 A13 2.08999 0.00001 0.00000 0.00026 0.00026 2.09025 A14 2.09405 0.00000 0.00000 -0.00019 -0.00019 2.09386 A15 1.90487 0.00000 0.00000 -0.00002 -0.00002 1.90484 A16 2.01005 0.00000 0.00000 -0.00001 -0.00001 2.01005 A17 1.58870 -0.00001 0.00000 -0.00079 -0.00079 1.58791 A18 1.60149 0.00000 0.00000 0.00063 0.00063 1.60212 A19 1.77313 0.00000 0.00000 0.00032 0.00032 1.77345 A20 2.10874 0.00000 0.00000 0.00014 0.00014 2.10888 A21 2.09381 0.00000 0.00000 -0.00030 -0.00030 2.09350 A22 1.49934 0.00000 0.00000 -0.00036 -0.00036 1.49899 A23 1.80516 0.00000 0.00000 0.00014 0.00014 1.80530 A24 2.00105 0.00000 0.00000 0.00013 0.00013 2.00117 A25 1.77320 0.00000 0.00000 -0.00033 -0.00033 1.77287 A26 2.09379 0.00000 0.00000 0.00002 0.00002 2.09381 A27 2.10873 0.00001 0.00000 0.00003 0.00003 2.10876 A28 1.80520 0.00000 0.00000 -0.00008 -0.00008 1.80513 A29 1.49929 0.00000 0.00000 0.00029 0.00029 1.49958 A30 2.00104 0.00000 0.00000 0.00001 0.00001 2.00106 D1 0.00009 0.00000 0.00000 0.00021 0.00021 0.00030 D2 2.90846 0.00000 0.00000 0.00048 0.00048 2.90894 D3 -2.90842 0.00000 0.00000 0.00024 0.00024 -2.90818 D4 -0.00005 0.00000 0.00000 0.00052 0.00052 0.00046 D5 1.02624 0.00000 0.00000 0.00023 0.00023 1.02647 D6 2.99985 -0.00001 0.00000 -0.00009 -0.00009 2.99976 D7 -0.58207 0.00000 0.00000 0.00008 0.00008 -0.58199 D8 -1.88082 0.00000 0.00000 0.00027 0.00027 -1.88054 D9 0.09279 0.00000 0.00000 -0.00005 -0.00005 0.09274 D10 2.79406 0.00000 0.00000 0.00012 0.00012 2.79418 D11 -1.02619 0.00000 0.00000 0.00026 0.00026 -1.02593 D12 0.58215 0.00000 0.00000 0.00006 0.00007 0.58221 D13 -2.99970 0.00000 0.00000 0.00000 0.00000 -2.99970 D14 1.88072 0.00000 0.00000 0.00055 0.00055 1.88126 D15 -2.79413 0.00000 0.00000 0.00035 0.00035 -2.79378 D16 -0.09279 0.00000 0.00000 0.00029 0.00029 -0.09251 D17 -0.00009 0.00000 0.00000 0.00168 0.00168 0.00159 D18 2.67949 0.00001 0.00000 0.00185 0.00185 2.68135 D19 -1.79287 0.00001 0.00000 0.00254 0.00255 -1.79033 D20 -2.67967 -0.00001 0.00000 0.00126 0.00126 -2.67841 D21 -0.00009 0.00000 0.00000 0.00143 0.00143 0.00134 D22 1.81073 0.00000 0.00000 0.00213 0.00212 1.81285 D23 1.79261 0.00000 0.00000 0.00217 0.00217 1.79478 D24 -1.81100 0.00000 0.00000 0.00235 0.00235 -1.80865 D25 -0.00018 0.00000 0.00000 0.00304 0.00304 0.00286 D26 3.01364 0.00000 0.00000 -0.00256 -0.00256 3.01108 D27 0.90801 0.00000 0.00000 -0.00265 -0.00265 0.90536 D28 -1.08834 0.00000 0.00000 -0.00270 -0.00270 -1.09104 D29 -1.25858 0.00000 0.00000 -0.00254 -0.00254 -1.26112 D30 2.91897 0.00000 0.00000 -0.00262 -0.00262 2.91635 D31 0.92262 0.00000 0.00000 -0.00267 -0.00267 0.91995 D32 0.88247 0.00000 0.00000 -0.00274 -0.00274 0.87973 D33 -1.22316 0.00000 0.00000 -0.00283 -0.00282 -1.22598 D34 3.06367 -0.00001 0.00000 -0.00288 -0.00288 3.06079 D35 -0.88217 0.00000 0.00000 -0.00270 -0.00270 -0.88487 D36 -3.06340 0.00000 0.00000 -0.00255 -0.00255 -3.06595 D37 1.22344 0.00000 0.00000 -0.00263 -0.00263 1.22081 D38 -3.01335 -0.00001 0.00000 -0.00265 -0.00265 -3.01600 D39 1.08860 0.00000 0.00000 -0.00250 -0.00250 1.08610 D40 -0.90774 0.00000 0.00000 -0.00258 -0.00258 -0.91032 D41 1.25888 -0.00001 0.00000 -0.00264 -0.00264 1.25625 D42 -0.92235 0.00000 0.00000 -0.00248 -0.00248 -0.92484 D43 -2.91869 0.00000 0.00000 -0.00256 -0.00256 -2.92125 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.005278 0.001800 NO RMS Displacement 0.001430 0.001200 NO Predicted change in Energy=-3.253125D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.280701 -0.014760 -0.363735 2 6 0 -0.193758 1.296515 -0.366102 3 1 0 -0.424977 -0.811153 -0.213918 4 1 0 -1.245844 1.457414 -0.217726 5 6 0 1.679244 1.968079 1.638994 6 1 0 2.361476 2.779144 1.466709 7 1 0 0.800749 2.222413 2.195892 8 6 0 2.144852 0.673294 1.642579 9 1 0 3.187807 0.481485 1.474563 10 1 0 1.627661 -0.079545 2.201327 11 6 0 0.658478 2.365845 -0.280230 12 1 0 1.634436 2.326378 -0.719024 13 1 0 0.264207 3.356974 -0.152541 14 6 0 1.619751 -0.290668 -0.274883 15 1 0 1.951267 -1.304061 -0.143631 16 1 0 2.344994 0.363133 -0.714379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394474 0.000000 3 H 1.074555 2.125767 0.000000 4 H 2.125783 1.074611 2.412516 0.000000 5 C 3.146188 2.824810 3.947805 3.502047 0.000000 6 H 3.935231 3.476580 4.845519 4.194884 1.073754 7 H 3.439052 2.900025 4.063509 3.255660 1.070783 8 C 2.823787 3.145203 3.500598 3.946188 1.375962 9 H 3.475178 3.935391 4.192146 4.844950 2.124326 10 H 2.897937 3.435521 3.252996 4.058460 2.124063 11 C 2.411839 1.370090 3.357318 2.110828 2.209887 12 H 2.727592 2.127785 3.786874 3.049986 2.385505 13 H 3.378382 2.121517 4.225165 2.427516 2.672257 14 C 1.370063 2.411697 2.110813 3.357185 2.961149 15 H 2.121682 3.378405 2.427846 4.225252 3.736128 16 H 2.127688 2.727226 3.049942 3.786586 2.925310 6 7 8 9 10 6 H 0.000000 7 H 1.810394 0.000000 8 C 2.124255 2.124274 0.000000 9 H 2.441746 3.041248 1.073673 0.000000 10 H 3.041422 2.445981 1.070726 1.810247 0.000000 11 C 2.474432 2.484349 2.961626 3.609379 3.616265 12 H 2.347554 3.033575 2.927521 3.260125 3.783776 13 H 2.711899 2.662751 3.736498 4.411728 4.382849 14 C 3.606528 3.618158 2.209438 2.472970 2.485207 15 H 4.408404 4.385553 2.671695 2.708460 2.665143 16 H 3.254923 3.783027 2.385688 2.348576 3.035107 11 12 13 14 15 11 C 0.000000 12 H 1.070790 0.000000 13 H 1.074286 1.805701 0.000000 14 C 2.825090 2.654507 3.893297 0.000000 15 H 3.893350 3.689384 4.956965 1.074288 0.000000 16 H 2.653993 2.087881 3.688959 1.070789 1.805633 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 1.293882 -0.697348 -0.290258 2 6 0 1.293764 0.697126 -0.290963 3 1 0 1.829575 -1.206727 -1.070151 4 1 0 1.829182 1.205788 -1.071591 5 6 0 -1.530357 0.687736 -0.229301 6 1 0 -2.038042 1.218931 0.553665 7 1 0 -1.425481 1.224394 -1.149939 8 6 0 -1.529277 -0.688225 -0.231431 9 1 0 -2.037265 -1.222810 0.548915 10 1 0 -1.422314 -1.221582 -1.153680 11 6 0 0.428044 1.412867 0.493506 12 1 0 0.123848 1.044897 1.451971 13 1 0 0.357154 2.478729 0.379472 14 6 0 0.427842 -1.412223 0.494601 15 1 0 0.356855 -2.478235 0.382019 16 1 0 0.123101 -1.042984 1.452403 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4451200 3.6237540 2.3543382 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 227.5461869704 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= 5.70D-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\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\DA_TS_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000017 0.000012 -0.000127 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724156. 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) = -231.603208338 A.U. after 8 cycles NFock= 8 Conv=0.95D-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 0.000006789 -0.000022551 0.000015912 2 6 -0.000031896 0.000065043 0.000004460 3 1 0.000045395 0.000047568 -0.000002866 4 1 0.000102715 -0.000015901 -0.000015006 5 6 0.000013464 -0.000098818 -0.000011974 6 1 0.000003712 0.000008298 0.000014289 7 1 -0.000004177 -0.000013015 0.000007424 8 6 -0.000055379 0.000138516 -0.000021711 9 1 0.000063168 0.000003061 -0.000015934 10 1 -0.000019798 -0.000040134 0.000034818 11 6 -0.000066713 -0.000079919 -0.000012971 12 1 -0.000010834 -0.000006981 -0.000004597 13 1 0.000020748 0.000010284 0.000003810 14 6 -0.000056573 0.000011423 0.000004679 15 1 -0.000009285 -0.000004700 -0.000002677 16 1 -0.000001337 -0.000002173 0.000002345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138516 RMS 0.000040175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000105016 RMS 0.000023511 Search for a saddle point. Step number 45 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 16 17 20 21 22 23 24 25 26 27 29 30 31 32 34 35 36 37 38 40 41 42 43 44 45 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 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.02711 0.00198 0.01463 0.01758 0.02047 Eigenvalues --- 0.02524 0.02638 0.03666 0.04043 0.04422 Eigenvalues --- 0.05044 0.05109 0.05411 0.06079 0.06414 Eigenvalues --- 0.06875 0.07042 0.07663 0.08596 0.09512 Eigenvalues --- 0.10784 0.11388 0.12612 0.15042 0.17693 Eigenvalues --- 0.17936 0.24236 0.28518 0.28685 0.29241 Eigenvalues --- 0.30048 0.30193 0.31108 0.36713 0.40062 Eigenvalues --- 0.40279 0.40879 0.40985 0.43038 0.49911 Eigenvalues --- 0.72799 1.73410 Eigenvectors required to have negative eigenvalues: R12 R9 D7 D15 D12 1 0.52242 0.50460 0.31957 -0.25915 -0.24654 D10 D9 A29 A25 R3 1 0.20943 -0.13027 -0.12831 -0.12424 -0.11311 RFO step: Lambda0=1.956189795D-09 Lambda=-4.60971479D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00135892 RMS(Int)= 0.00000100 Iteration 2 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63517 -0.00003 0.00000 -0.00003 -0.00003 2.63515 R2 2.03061 -0.00007 0.00000 -0.00015 -0.00015 2.03046 R3 2.58904 -0.00006 0.00000 -0.00010 -0.00010 2.58895 R4 2.03072 -0.00011 0.00000 -0.00025 -0.00025 2.03047 R5 2.58910 -0.00010 0.00000 -0.00015 -0.00015 2.58895 R6 2.02910 0.00001 0.00000 0.00002 0.00002 2.02912 R7 2.02349 0.00000 0.00000 0.00002 0.00002 2.02351 R8 2.60019 -0.00010 0.00000 -0.00013 -0.00013 2.60007 R9 4.17608 0.00001 0.00000 -0.00054 -0.00054 4.17554 R10 2.02895 0.00006 0.00000 0.00017 0.00017 2.02911 R11 2.02338 0.00006 0.00000 0.00012 0.00012 2.02350 R12 4.17523 0.00000 0.00000 0.00028 0.00028 4.17551 R13 2.02350 -0.00001 0.00000 -0.00001 -0.00001 2.02349 R14 2.03011 0.00000 0.00000 0.00001 0.00001 2.03011 R15 2.03011 0.00000 0.00000 0.00000 0.00000 2.03011 R16 2.02350 0.00000 0.00000 0.00000 0.00000 2.02349 A1 2.06430 0.00000 0.00000 -0.00002 -0.00002 2.06428 A2 2.12001 0.00000 0.00000 0.00006 0.00006 2.12007 A3 2.07551 0.00000 0.00000 -0.00003 -0.00003 2.07548 A4 2.06425 0.00000 0.00000 0.00002 0.00002 2.06427 A5 2.12019 0.00000 0.00000 -0.00010 -0.00010 2.12009 A6 2.07542 0.00000 0.00000 0.00005 0.00005 2.07547 A7 2.01010 0.00000 0.00000 -0.00004 -0.00004 2.01006 A8 2.09002 0.00000 0.00000 0.00003 0.00003 2.09005 A9 1.58897 0.00000 0.00000 -0.00040 -0.00040 1.58857 A10 2.09413 0.00000 0.00000 -0.00013 -0.00013 2.09401 A11 1.60077 0.00000 0.00000 0.00074 0.00074 1.60151 A12 1.90492 0.00000 0.00000 -0.00004 -0.00004 1.90488 A13 2.09025 0.00000 0.00000 -0.00020 -0.00020 2.09005 A14 2.09386 0.00000 0.00000 0.00015 0.00015 2.09402 A15 1.90484 -0.00001 0.00000 0.00003 0.00003 1.90488 A16 2.01005 0.00000 0.00000 0.00001 0.00001 2.01005 A17 1.58791 0.00001 0.00000 0.00067 0.00068 1.58859 A18 1.60212 0.00000 0.00000 -0.00061 -0.00061 1.60151 A19 1.77345 0.00000 0.00000 -0.00028 -0.00028 1.77317 A20 2.10888 0.00000 0.00000 -0.00012 -0.00012 2.10876 A21 2.09350 0.00001 0.00000 0.00024 0.00024 2.09374 A22 1.49899 0.00000 0.00000 0.00034 0.00034 1.49932 A23 1.80530 -0.00001 0.00000 -0.00010 -0.00010 1.80520 A24 2.00117 0.00000 0.00000 -0.00011 -0.00011 2.00107 A25 1.77287 0.00000 0.00000 0.00031 0.00031 1.77319 A26 2.09381 0.00000 0.00000 -0.00005 -0.00005 2.09376 A27 2.10876 -0.00001 0.00000 0.00000 0.00000 2.10876 A28 1.80513 0.00000 0.00000 0.00006 0.00006 1.80518 A29 1.49958 0.00000 0.00000 -0.00026 -0.00026 1.49932 A30 2.00106 0.00000 0.00000 -0.00001 -0.00001 2.00105 D1 0.00030 0.00000 0.00000 -0.00026 -0.00026 0.00003 D2 2.90894 0.00000 0.00000 -0.00042 -0.00042 2.90851 D3 -2.90818 0.00000 0.00000 -0.00031 -0.00031 -2.90849 D4 0.00046 0.00000 0.00000 -0.00047 -0.00047 -0.00001 D5 1.02647 0.00000 0.00000 -0.00026 -0.00026 1.02621 D6 2.99976 0.00001 0.00000 0.00001 0.00001 2.99977 D7 -0.58199 0.00000 0.00000 -0.00015 -0.00015 -0.58214 D8 -1.88054 0.00000 0.00000 -0.00031 -0.00031 -1.88086 D9 0.09274 0.00001 0.00000 -0.00004 -0.00004 0.09270 D10 2.79418 0.00000 0.00000 -0.00020 -0.00020 2.79398 D11 -1.02593 0.00000 0.00000 -0.00027 -0.00027 -1.02620 D12 0.58221 0.00001 0.00000 -0.00007 -0.00007 0.58214 D13 -2.99970 0.00001 0.00000 -0.00006 -0.00006 -2.99976 D14 1.88126 0.00000 0.00000 -0.00044 -0.00044 1.88082 D15 -2.79378 0.00000 0.00000 -0.00024 -0.00024 -2.79402 D16 -0.09251 0.00000 0.00000 -0.00023 -0.00023 -0.09274 D17 0.00159 -0.00001 0.00000 -0.00161 -0.00161 -0.00002 D18 2.68135 -0.00001 0.00000 -0.00171 -0.00171 2.67964 D19 -1.79033 -0.00001 0.00000 -0.00237 -0.00237 -1.79270 D20 -2.67841 0.00000 0.00000 -0.00127 -0.00127 -2.67969 D21 0.00134 0.00000 0.00000 -0.00138 -0.00138 -0.00003 D22 1.81285 0.00000 0.00000 -0.00204 -0.00204 1.81081 D23 1.79478 0.00000 0.00000 -0.00212 -0.00212 1.79266 D24 -1.80865 0.00000 0.00000 -0.00222 -0.00222 -1.81087 D25 0.00286 0.00000 0.00000 -0.00288 -0.00288 -0.00003 D26 3.01108 0.00000 0.00000 0.00246 0.00246 3.01354 D27 0.90536 0.00001 0.00000 0.00253 0.00253 0.90789 D28 -1.09104 0.00001 0.00000 0.00256 0.00256 -1.08848 D29 -1.26112 0.00001 0.00000 0.00243 0.00243 -1.25869 D30 2.91635 0.00001 0.00000 0.00250 0.00250 2.91885 D31 0.91995 0.00001 0.00000 0.00253 0.00253 0.92248 D32 0.87973 0.00001 0.00000 0.00261 0.00261 0.88233 D33 -1.22598 0.00001 0.00000 0.00267 0.00267 -1.22331 D34 3.06079 0.00001 0.00000 0.00271 0.00271 3.06350 D35 -0.88487 0.00001 0.00000 0.00257 0.00257 -0.88230 D36 -3.06595 0.00001 0.00000 0.00247 0.00247 -3.06348 D37 1.22081 0.00000 0.00000 0.00253 0.00253 1.22335 D38 -3.01600 0.00001 0.00000 0.00250 0.00250 -3.01350 D39 1.08610 0.00001 0.00000 0.00240 0.00240 1.08850 D40 -0.91032 0.00001 0.00000 0.00246 0.00246 -0.90785 D41 1.25625 0.00001 0.00000 0.00248 0.00248 1.25873 D42 -0.92484 0.00001 0.00000 0.00238 0.00238 -0.92245 D43 -2.92125 0.00000 0.00000 0.00245 0.00245 -2.91881 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.005025 0.001800 NO RMS Displacement 0.001359 0.001200 NO Predicted change in Energy=-2.295084D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.280291 -0.014538 -0.363484 2 6 0 -0.193579 1.296933 -0.366348 3 1 0 -0.425695 -0.810484 -0.213326 4 1 0 -1.245491 1.458342 -0.218244 5 6 0 1.678166 1.967746 1.639330 6 1 0 2.359239 2.780040 1.468198 7 1 0 0.799053 2.220187 2.196137 8 6 0 2.145752 0.673742 1.642137 9 1 0 3.188983 0.483792 1.473165 10 1 0 1.630320 -0.080201 2.201148 11 6 0 0.659163 2.365758 -0.280450 12 1 0 1.635249 2.325511 -0.718880 13 1 0 0.265626 3.357238 -0.153194 14 6 0 1.619160 -0.291078 -0.274657 15 1 0 1.950123 -1.304604 -0.143031 16 1 0 2.344682 0.362104 -0.714606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394459 0.000000 3 H 1.074474 2.125676 0.000000 4 H 2.125672 1.074480 2.412398 0.000000 5 C 3.145595 2.824210 3.946787 3.501121 0.000000 6 H 3.935321 3.475924 4.845126 4.193454 1.073763 7 H 3.437262 2.898974 4.060848 3.254199 1.070795 8 C 2.824215 3.145608 3.501144 3.946790 1.375896 9 H 3.475932 3.935319 4.193483 4.845119 2.124217 10 H 2.899005 3.437316 3.254258 4.060895 2.124150 11 C 2.411689 1.370013 3.357073 2.110683 2.209600 12 H 2.727278 2.127643 3.786495 3.049800 2.385580 13 H 3.378358 2.121594 4.225097 2.427656 2.671909 14 C 1.370012 2.411681 2.110681 3.357064 2.961269 15 H 2.121605 3.378361 2.427675 4.225101 3.736180 16 H 2.127641 2.727262 3.049792 3.786484 2.926319 6 7 8 9 10 6 H 0.000000 7 H 1.810390 0.000000 8 C 2.124222 2.124148 0.000000 9 H 2.441568 3.041303 1.073761 0.000000 10 H 3.041302 2.445979 1.070792 1.810380 0.000000 11 C 2.473794 2.484802 2.961284 3.607901 3.617207 12 H 2.348205 3.034410 2.926321 3.257465 3.783390 13 H 2.710219 2.663980 3.736206 4.409960 4.384210 14 C 3.607911 3.617161 2.209587 2.473792 2.484794 15 H 4.409960 4.384156 2.671881 2.710207 2.663946 16 H 3.257493 3.783367 2.385566 2.348189 3.034397 11 12 13 14 15 11 C 0.000000 12 H 1.070786 0.000000 13 H 1.074289 1.805637 0.000000 14 C 2.824961 2.654078 3.893201 0.000000 15 H 3.893201 3.688968 4.956854 1.074289 0.000000 16 H 2.654071 2.087650 3.688968 1.070786 1.805627 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 1.293774 -0.697263 -0.290624 2 6 0 1.293814 0.697196 -0.290614 3 1 0 1.829222 -1.206247 -1.070832 4 1 0 1.829270 1.206150 -1.070844 5 6 0 -1.529739 0.687984 -0.230360 6 1 0 -2.037705 1.220852 0.551300 7 1 0 -1.423877 1.223006 -1.151851 8 6 0 -1.529782 -0.687911 -0.230338 9 1 0 -2.037770 -1.220716 0.551346 10 1 0 -1.423985 -1.222974 -1.151810 11 6 0 0.427992 1.412472 0.494031 12 1 0 0.123585 1.043826 1.452165 13 1 0 0.357028 2.478421 0.380825 14 6 0 0.427912 -1.412488 0.494023 15 1 0 0.356869 -2.478433 0.380831 16 1 0 0.123535 -1.043824 1.452159 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4454404 3.6239291 2.3544858 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 227.5525010536 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= 5.70D-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\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\DA_TS_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000020 -0.000006 0.000068 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724156. 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) = -231.603208568 A.U. after 9 cycles NFock= 9 Conv=0.77D-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 0.000003450 0.000000248 0.000000574 2 6 -0.000002592 0.000000947 0.000005424 3 1 0.000001610 0.000003430 0.000000711 4 1 0.000006954 -0.000001280 -0.000002164 5 6 0.000008949 -0.000019317 0.000002282 6 1 -0.000003896 0.000002474 -0.000001950 7 1 -0.000000143 -0.000001772 0.000001022 8 6 -0.000004779 0.000023171 0.000001245 9 1 0.000000703 -0.000004494 -0.000002066 10 1 -0.000003883 -0.000000085 0.000001329 11 6 -0.000001765 -0.000005368 -0.000005424 12 1 -0.000000192 0.000001137 0.000000133 13 1 -0.000000543 -0.000000349 0.000002254 14 6 -0.000001268 0.000002283 -0.000005437 15 1 -0.000002923 -0.000000951 0.000001811 16 1 0.000000319 -0.000000075 0.000000257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023171 RMS 0.000005258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018489 RMS 0.000002825 Search for a saddle point. Step number 46 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 16 17 20 21 22 23 24 25 26 27 29 30 31 32 34 35 36 37 38 40 41 42 43 45 46 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 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02822 0.00212 0.01447 0.01764 0.02062 Eigenvalues --- 0.02526 0.02637 0.03649 0.04031 0.04425 Eigenvalues --- 0.05031 0.05085 0.05394 0.06068 0.06415 Eigenvalues --- 0.06871 0.07086 0.07623 0.08548 0.09500 Eigenvalues --- 0.10782 0.11322 0.12614 0.15052 0.17622 Eigenvalues --- 0.17933 0.24237 0.28523 0.28682 0.29293 Eigenvalues --- 0.30053 0.30235 0.31100 0.37098 0.40062 Eigenvalues --- 0.40279 0.40896 0.40987 0.43279 0.50025 Eigenvalues --- 0.72751 1.73334 Eigenvectors required to have negative eigenvalues: R12 R9 D7 D15 D12 1 0.51808 0.50981 0.31465 -0.26591 -0.24793 D10 D9 A29 A25 R3 1 0.20620 -0.13099 -0.12632 -0.12414 -0.11262 RFO step: Lambda0=6.031718354D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003088 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63515 -0.00001 0.00000 -0.00001 -0.00001 2.63514 R2 2.03046 0.00000 0.00000 -0.00001 -0.00001 2.03045 R3 2.58895 -0.00001 0.00000 0.00000 0.00000 2.58894 R4 2.03047 -0.00001 0.00000 -0.00002 -0.00002 2.03045 R5 2.58895 -0.00001 0.00000 -0.00001 -0.00001 2.58894 R6 2.02912 0.00000 0.00000 0.00000 0.00000 2.02912 R7 2.02351 0.00000 0.00000 0.00000 0.00000 2.02351 R8 2.60007 -0.00002 0.00000 -0.00002 -0.00002 2.60005 R9 4.17554 0.00000 0.00000 -0.00003 -0.00003 4.17551 R10 2.02911 0.00000 0.00000 0.00001 0.00001 2.02912 R11 2.02350 0.00000 0.00000 0.00001 0.00001 2.02351 R12 4.17551 0.00000 0.00000 -0.00004 -0.00004 4.17547 R13 2.02349 0.00000 0.00000 0.00000 0.00000 2.02349 R14 2.03011 0.00000 0.00000 0.00000 0.00000 2.03011 R15 2.03011 0.00000 0.00000 0.00000 0.00000 2.03011 R16 2.02349 0.00000 0.00000 0.00000 0.00000 2.02349 A1 2.06428 0.00000 0.00000 -0.00001 -0.00001 2.06427 A2 2.12007 0.00000 0.00000 0.00000 0.00000 2.12008 A3 2.07548 0.00000 0.00000 0.00000 0.00000 2.07548 A4 2.06427 0.00000 0.00000 0.00000 0.00000 2.06426 A5 2.12009 0.00000 0.00000 0.00000 0.00000 2.12008 A6 2.07547 0.00000 0.00000 0.00000 0.00000 2.07547 A7 2.01006 0.00000 0.00000 -0.00001 -0.00001 2.01005 A8 2.09005 0.00000 0.00000 0.00001 0.00001 2.09007 A9 1.58857 0.00000 0.00000 -0.00001 -0.00001 1.58857 A10 2.09401 0.00000 0.00000 -0.00001 -0.00001 2.09400 A11 1.60151 0.00000 0.00000 0.00001 0.00001 1.60152 A12 1.90488 0.00000 0.00000 0.00000 0.00000 1.90488 A13 2.09005 0.00000 0.00000 0.00002 0.00002 2.09007 A14 2.09402 0.00000 0.00000 -0.00002 -0.00002 2.09400 A15 1.90488 0.00000 0.00000 0.00000 0.00000 1.90488 A16 2.01005 0.00000 0.00000 0.00000 0.00000 2.01005 A17 1.58859 0.00000 0.00000 -0.00002 -0.00002 1.58857 A18 1.60151 0.00000 0.00000 0.00002 0.00002 1.60154 A19 1.77317 0.00000 0.00000 0.00000 0.00000 1.77317 A20 2.10876 0.00000 0.00000 0.00001 0.00001 2.10877 A21 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A22 1.49932 0.00000 0.00000 0.00002 0.00002 1.49934 A23 1.80520 0.00000 0.00000 -0.00002 -0.00002 1.80518 A24 2.00107 0.00000 0.00000 0.00000 0.00000 2.00106 A25 1.77319 0.00000 0.00000 -0.00002 -0.00002 1.77317 A26 2.09376 0.00000 0.00000 -0.00002 -0.00002 2.09375 A27 2.10876 0.00000 0.00000 0.00000 0.00000 2.10876 A28 1.80518 0.00000 0.00000 0.00000 0.00000 1.80518 A29 1.49932 0.00000 0.00000 0.00002 0.00002 1.49934 A30 2.00105 0.00000 0.00000 0.00001 0.00001 2.00106 D1 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00003 D2 2.90851 0.00000 0.00000 -0.00001 -0.00001 2.90850 D3 -2.90849 0.00000 0.00000 0.00001 0.00001 -2.90847 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D5 1.02621 0.00000 0.00000 0.00001 0.00001 1.02622 D6 2.99977 0.00000 0.00000 -0.00001 -0.00001 2.99975 D7 -0.58214 0.00000 0.00000 -0.00001 -0.00001 -0.58214 D8 -1.88086 0.00000 0.00000 0.00003 0.00003 -1.88083 D9 0.09270 0.00000 0.00000 0.00001 0.00001 0.09271 D10 2.79398 0.00000 0.00000 0.00001 0.00001 2.79400 D11 -1.02620 0.00000 0.00000 0.00000 0.00000 -1.02620 D12 0.58214 0.00000 0.00000 0.00002 0.00002 0.58216 D13 -2.99976 0.00000 0.00000 0.00003 0.00003 -2.99973 D14 1.88082 0.00000 0.00000 -0.00001 -0.00001 1.88082 D15 -2.79402 0.00000 0.00000 0.00001 0.00001 -2.79401 D16 -0.09274 0.00000 0.00000 0.00002 0.00002 -0.09271 D17 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00003 D18 2.67964 0.00000 0.00000 0.00003 0.00003 2.67967 D19 -1.79270 0.00000 0.00000 0.00005 0.00005 -1.79265 D20 -2.67969 0.00000 0.00000 0.00005 0.00005 -2.67963 D21 -0.00003 0.00000 0.00000 0.00004 0.00004 0.00001 D22 1.81081 0.00000 0.00000 0.00007 0.00007 1.81088 D23 1.79266 0.00000 0.00000 0.00004 0.00004 1.79270 D24 -1.81087 0.00000 0.00000 0.00003 0.00003 -1.81084 D25 -0.00003 0.00000 0.00000 0.00006 0.00006 0.00003 D26 3.01354 0.00000 0.00000 -0.00003 -0.00003 3.01351 D27 0.90789 0.00000 0.00000 -0.00004 -0.00004 0.90785 D28 -1.08848 0.00000 0.00000 -0.00004 -0.00004 -1.08852 D29 -1.25869 0.00000 0.00000 -0.00004 -0.00004 -1.25872 D30 2.91885 0.00000 0.00000 -0.00005 -0.00005 2.91880 D31 0.92248 0.00000 0.00000 -0.00005 -0.00005 0.92243 D32 0.88233 0.00000 0.00000 -0.00004 -0.00004 0.88229 D33 -1.22331 0.00000 0.00000 -0.00005 -0.00005 -1.22336 D34 3.06350 0.00000 0.00000 -0.00005 -0.00005 3.06345 D35 -0.88230 0.00000 0.00000 -0.00005 -0.00005 -0.88235 D36 -3.06348 0.00000 0.00000 -0.00002 -0.00002 -3.06351 D37 1.22335 0.00000 0.00000 -0.00004 -0.00004 1.22330 D38 -3.01350 0.00000 0.00000 -0.00006 -0.00006 -3.01357 D39 1.08850 0.00000 0.00000 -0.00004 -0.00004 1.08846 D40 -0.90785 0.00000 0.00000 -0.00006 -0.00006 -0.90791 D41 1.25873 0.00000 0.00000 -0.00006 -0.00006 1.25867 D42 -0.92245 0.00000 0.00000 -0.00004 -0.00004 -0.92249 D43 -2.91881 0.00000 0.00000 -0.00005 -0.00005 -2.91886 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000146 0.001800 YES RMS Displacement 0.000031 0.001200 YES Predicted change in Energy=-8.670061D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3945 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0745 -DE/DX = 0.0 ! ! R3 R(1,14) 1.37 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0745 -DE/DX = 0.0 ! ! R5 R(2,11) 1.37 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0738 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0708 -DE/DX = 0.0 ! ! R8 R(5,8) 1.3759 -DE/DX = 0.0 ! ! R9 R(5,11) 2.2096 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0738 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0708 -DE/DX = 0.0 ! ! R12 R(8,14) 2.2096 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0708 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0743 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0743 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0708 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.2745 -DE/DX = 0.0 ! ! A2 A(2,1,14) 121.4713 -DE/DX = 0.0 ! ! A3 A(3,1,14) 118.9161 -DE/DX = 0.0 ! ! A4 A(1,2,4) 118.2737 -DE/DX = 0.0 ! ! A5 A(1,2,11) 121.4719 -DE/DX = 0.0 ! ! A6 A(4,2,11) 118.9157 -DE/DX = 0.0 ! ! A7 A(6,5,7) 115.168 -DE/DX = 0.0 ! ! A8 A(6,5,8) 119.7512 -DE/DX = 0.0 ! ! A9 A(6,5,11) 91.0186 -DE/DX = 0.0 ! ! A10 A(7,5,8) 119.9779 -DE/DX = 0.0 ! ! A11 A(7,5,11) 91.7597 -DE/DX = 0.0 ! ! A12 A(8,5,11) 109.1416 -DE/DX = 0.0 ! ! A13 A(5,8,9) 119.7509 -DE/DX = 0.0 ! ! A14 A(5,8,10) 119.9783 -DE/DX = 0.0 ! ! A15 A(5,8,14) 109.1414 -DE/DX = 0.0 ! ! A16 A(9,8,10) 115.1675 -DE/DX = 0.0 ! ! A17 A(9,8,14) 91.0193 -DE/DX = 0.0 ! ! A18 A(10,8,14) 91.76 -DE/DX = 0.0 ! ! A19 A(2,11,5) 101.5951 -DE/DX = 0.0 ! ! A20 A(2,11,12) 120.8232 -DE/DX = 0.0 ! ! A21 A(2,11,13) 119.9626 -DE/DX = 0.0 ! ! A22 A(5,11,12) 85.9049 -DE/DX = 0.0 ! ! A23 A(5,11,13) 103.4303 -DE/DX = 0.0 ! ! A24 A(12,11,13) 114.6526 -DE/DX = 0.0 ! ! A25 A(1,14,8) 101.596 -DE/DX = 0.0 ! ! A26 A(1,14,15) 119.9637 -DE/DX = 0.0 ! ! A27 A(1,14,16) 120.823 -DE/DX = 0.0 ! ! A28 A(8,14,15) 103.4293 -DE/DX = 0.0 ! ! A29 A(8,14,16) 85.9048 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.6516 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.002 -DE/DX = 0.0 ! ! D2 D(3,1,2,11) 166.6456 -DE/DX = 0.0 ! ! D3 D(14,1,2,4) -166.644 -DE/DX = 0.0 ! ! D4 D(14,1,2,11) -0.0004 -DE/DX = 0.0 ! ! D5 D(2,1,14,8) 58.7976 -DE/DX = 0.0 ! ! D6 D(2,1,14,15) 171.8741 -DE/DX = 0.0 ! ! D7 D(2,1,14,16) -33.3539 -DE/DX = 0.0 ! ! D8 D(3,1,14,8) -107.7651 -DE/DX = 0.0 ! ! D9 D(3,1,14,15) 5.3113 -DE/DX = 0.0 ! ! D10 D(3,1,14,16) 160.0834 -DE/DX = 0.0 ! ! D11 D(1,2,11,5) -58.7969 -DE/DX = 0.0 ! ! D12 D(1,2,11,12) 33.3541 -DE/DX = 0.0 ! ! D13 D(1,2,11,13) -171.8736 -DE/DX = 0.0 ! ! D14 D(4,2,11,5) 107.7633 -DE/DX = 0.0 ! ! D15 D(4,2,11,12) -160.0857 -DE/DX = 0.0 ! ! D16 D(4,2,11,13) -5.3134 -DE/DX = 0.0 ! ! D17 D(6,5,8,9) -0.0009 -DE/DX = 0.0 ! ! D18 D(6,5,8,10) 153.532 -DE/DX = 0.0 ! ! D19 D(6,5,8,14) -102.7143 -DE/DX = 0.0 ! ! D20 D(7,5,8,9) -153.5347 -DE/DX = 0.0 ! ! D21 D(7,5,8,10) -0.0019 -DE/DX = 0.0 ! ! D22 D(7,5,8,14) 103.7518 -DE/DX = 0.0 ! ! D23 D(11,5,8,9) 102.712 -DE/DX = 0.0 ! ! D24 D(11,5,8,10) -103.7552 -DE/DX = 0.0 ! ! D25 D(11,5,8,14) -0.0014 -DE/DX = 0.0 ! ! D26 D(6,5,11,2) 172.663 -DE/DX = 0.0 ! ! D27 D(6,5,11,12) 52.0183 -DE/DX = 0.0 ! ! D28 D(6,5,11,13) -62.3654 -DE/DX = 0.0 ! ! D29 D(7,5,11,2) -72.1174 -DE/DX = 0.0 ! ! D30 D(7,5,11,12) 167.2378 -DE/DX = 0.0 ! ! D31 D(7,5,11,13) 52.8542 -DE/DX = 0.0 ! ! D32 D(8,5,11,2) 50.5541 -DE/DX = 0.0 ! ! D33 D(8,5,11,12) -70.0907 -DE/DX = 0.0 ! ! D34 D(8,5,11,13) 175.5256 -DE/DX = 0.0 ! ! D35 D(5,8,14,1) -50.552 -DE/DX = 0.0 ! ! D36 D(5,8,14,15) -175.5248 -DE/DX = 0.0 ! ! D37 D(5,8,14,16) 70.0927 -DE/DX = 0.0 ! ! D38 D(9,8,14,1) -172.6609 -DE/DX = 0.0 ! ! D39 D(9,8,14,15) 62.3663 -DE/DX = 0.0 ! ! D40 D(9,8,14,16) -52.0162 -DE/DX = 0.0 ! ! D41 D(10,8,14,1) 72.12 -DE/DX = 0.0 ! ! D42 D(10,8,14,15) -52.8527 -DE/DX = 0.0 ! ! D43 D(10,8,14,16) -167.2353 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.280291 -0.014538 -0.363484 2 6 0 -0.193579 1.296933 -0.366348 3 1 0 -0.425695 -0.810484 -0.213326 4 1 0 -1.245491 1.458342 -0.218244 5 6 0 1.678166 1.967746 1.639330 6 1 0 2.359239 2.780040 1.468198 7 1 0 0.799053 2.220187 2.196137 8 6 0 2.145752 0.673742 1.642137 9 1 0 3.188983 0.483792 1.473165 10 1 0 1.630320 -0.080201 2.201148 11 6 0 0.659163 2.365758 -0.280450 12 1 0 1.635249 2.325511 -0.718880 13 1 0 0.265626 3.357238 -0.153194 14 6 0 1.619160 -0.291078 -0.274657 15 1 0 1.950123 -1.304604 -0.143031 16 1 0 2.344682 0.362104 -0.714606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394459 0.000000 3 H 1.074474 2.125676 0.000000 4 H 2.125672 1.074480 2.412398 0.000000 5 C 3.145595 2.824210 3.946787 3.501121 0.000000 6 H 3.935321 3.475924 4.845126 4.193454 1.073763 7 H 3.437262 2.898974 4.060848 3.254199 1.070795 8 C 2.824215 3.145608 3.501144 3.946790 1.375896 9 H 3.475932 3.935319 4.193483 4.845119 2.124217 10 H 2.899005 3.437316 3.254258 4.060895 2.124150 11 C 2.411689 1.370013 3.357073 2.110683 2.209600 12 H 2.727278 2.127643 3.786495 3.049800 2.385580 13 H 3.378358 2.121594 4.225097 2.427656 2.671909 14 C 1.370012 2.411681 2.110681 3.357064 2.961269 15 H 2.121605 3.378361 2.427675 4.225101 3.736180 16 H 2.127641 2.727262 3.049792 3.786484 2.926319 6 7 8 9 10 6 H 0.000000 7 H 1.810390 0.000000 8 C 2.124222 2.124148 0.000000 9 H 2.441568 3.041303 1.073761 0.000000 10 H 3.041302 2.445979 1.070792 1.810380 0.000000 11 C 2.473794 2.484802 2.961284 3.607901 3.617207 12 H 2.348205 3.034410 2.926321 3.257465 3.783390 13 H 2.710219 2.663980 3.736206 4.409960 4.384210 14 C 3.607911 3.617161 2.209587 2.473792 2.484794 15 H 4.409960 4.384156 2.671881 2.710207 2.663946 16 H 3.257493 3.783367 2.385566 2.348189 3.034397 11 12 13 14 15 11 C 0.000000 12 H 1.070786 0.000000 13 H 1.074289 1.805637 0.000000 14 C 2.824961 2.654078 3.893201 0.000000 15 H 3.893201 3.688968 4.956854 1.074289 0.000000 16 H 2.654071 2.087650 3.688968 1.070786 1.805627 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 1.293774 -0.697263 -0.290624 2 6 0 1.293814 0.697196 -0.290614 3 1 0 1.829222 -1.206247 -1.070832 4 1 0 1.829270 1.206150 -1.070844 5 6 0 -1.529739 0.687984 -0.230360 6 1 0 -2.037705 1.220852 0.551300 7 1 0 -1.423877 1.223006 -1.151851 8 6 0 -1.529782 -0.687911 -0.230338 9 1 0 -2.037770 -1.220716 0.551346 10 1 0 -1.423985 -1.222974 -1.151810 11 6 0 0.427992 1.412472 0.494031 12 1 0 0.123585 1.043826 1.452165 13 1 0 0.357028 2.478421 0.380825 14 6 0 0.427912 -1.412488 0.494023 15 1 0 0.356869 -2.478433 0.380831 16 1 0 0.123535 -1.043824 1.452159 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4454404 3.6239291 2.3544858 ********************************************************************** 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 -- -11.17187 -11.17140 -11.16236 -11.16212 -11.15595 Alpha occ. eigenvalues -- -11.15555 -1.09752 -1.01489 -0.97892 -0.84876 Alpha occ. eigenvalues -- -0.79317 -0.71238 -0.67579 -0.63967 -0.59519 Alpha occ. eigenvalues -- -0.56718 -0.56498 -0.51451 -0.50039 -0.48110 Alpha occ. eigenvalues -- -0.47757 -0.30292 -0.30087 Alpha virt. eigenvalues -- 0.14241 0.17295 0.26625 0.28092 0.31646 Alpha virt. eigenvalues -- 0.32852 0.33399 0.33553 0.35652 0.39610 Alpha virt. eigenvalues -- 0.39623 0.43800 0.44670 0.49573 0.53394 Alpha virt. eigenvalues -- 0.60226 0.66367 0.83946 0.88185 0.92840 Alpha virt. eigenvalues -- 0.97469 1.00369 1.00717 1.02726 1.06612 Alpha virt. eigenvalues -- 1.08579 1.08637 1.10663 1.12708 1.18703 Alpha virt. eigenvalues -- 1.20795 1.30190 1.31990 1.32446 1.33317 Alpha virt. eigenvalues -- 1.37295 1.38083 1.39955 1.42613 1.44079 Alpha virt. eigenvalues -- 1.47231 1.52607 1.57274 1.63114 1.67555 Alpha virt. eigenvalues -- 1.78620 1.88037 1.92906 2.21314 2.29886 Alpha virt. eigenvalues -- 2.77292 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.237734 0.426734 0.406083 -0.038915 -0.023488 0.000116 2 C 0.426734 5.237728 -0.038913 0.406082 -0.028682 0.000491 3 H 0.406083 -0.038913 0.451166 -0.001633 -0.000030 0.000001 4 H -0.038915 0.406082 -0.001633 0.451171 0.000679 -0.000006 5 C -0.023488 -0.028682 -0.000030 0.000679 5.343548 0.392404 6 H 0.000116 0.000491 0.000001 -0.000006 0.392404 0.478598 7 H 0.000717 -0.003434 0.000006 0.000067 0.396622 -0.024575 8 C -0.028682 -0.023487 0.000679 -0.000030 0.439463 -0.049507 9 H 0.000491 0.000116 -0.000006 0.000001 -0.049507 -0.002415 10 H -0.003434 0.000717 0.000067 0.000006 -0.046140 0.002164 11 C -0.101932 0.464839 0.002420 -0.038992 0.057152 -0.010769 12 H 0.000359 -0.053650 0.000042 0.001903 -0.018152 -0.001611 13 H 0.003348 -0.046104 -0.000044 -0.002546 -0.005132 -0.000034 14 C 0.464838 -0.101935 -0.038991 0.002420 -0.016154 0.001089 15 H -0.046102 0.003348 -0.002545 -0.000044 0.000407 -0.000009 16 H -0.053651 0.000360 0.001903 0.000042 -0.004677 0.000160 7 8 9 10 11 12 1 C 0.000717 -0.028682 0.000491 -0.003434 -0.101932 0.000359 2 C -0.003434 -0.023487 0.000116 0.000717 0.464839 -0.053650 3 H 0.000006 0.000679 -0.000006 0.000067 0.002420 0.000042 4 H 0.000067 -0.000030 0.000001 0.000006 -0.038992 0.001903 5 C 0.396622 0.439463 -0.049507 -0.046140 0.057152 -0.018152 6 H -0.024575 -0.049507 -0.002415 0.002164 -0.010769 -0.001611 7 H 0.461721 -0.046141 0.002164 -0.002517 -0.010059 0.000590 8 C -0.046141 5.343554 0.392403 0.396622 -0.016153 -0.004677 9 H 0.002164 0.392403 0.478601 -0.024575 0.001089 0.000160 10 H -0.002517 0.396622 -0.024575 0.461720 0.000841 0.000012 11 C -0.010059 -0.016153 0.001089 0.000841 5.307973 0.400320 12 H 0.000590 -0.004677 0.000160 0.000012 0.400320 0.464867 13 H -0.000223 0.000407 -0.000009 -0.000011 0.391034 -0.024172 14 C 0.000841 0.057151 -0.010769 -0.010060 -0.029681 -0.000046 15 H -0.000011 -0.005133 -0.000034 -0.000223 0.000194 -0.000035 16 H 0.000012 -0.018153 -0.001611 0.000590 -0.000047 0.004265 13 14 15 16 1 C 0.003348 0.464838 -0.046102 -0.053651 2 C -0.046104 -0.101935 0.003348 0.000360 3 H -0.000044 -0.038991 -0.002545 0.001903 4 H -0.002546 0.002420 -0.000044 0.000042 5 C -0.005132 -0.016154 0.000407 -0.004677 6 H -0.000034 0.001089 -0.000009 0.000160 7 H -0.000223 0.000841 -0.000011 0.000012 8 C 0.000407 0.057151 -0.005133 -0.018153 9 H -0.000009 -0.010769 -0.000034 -0.001611 10 H -0.000011 -0.010060 -0.000223 0.000590 11 C 0.391034 -0.029681 0.000194 -0.000047 12 H -0.024172 -0.000046 -0.000035 0.004265 13 H 0.470316 0.000194 -0.000001 -0.000035 14 C 0.000194 5.307975 0.391033 0.400320 15 H -0.000001 0.391033 0.470316 -0.024173 16 H -0.000035 0.400320 -0.024173 0.464869 Mulliken charges: 1 1 C -0.244216 2 C -0.244210 3 H 0.219798 4 H 0.219795 5 C -0.438312 6 H 0.213903 7 H 0.224220 8 C -0.438317 9 H 0.213902 10 H 0.224221 11 C -0.418228 12 H 0.229825 13 H 0.213009 14 C -0.418225 15 H 0.213010 16 H 0.229825 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024419 2 C -0.024415 5 C -0.000189 8 C -0.000194 11 C 0.024606 14 C 0.024610 Electronic spatial extent (au): = 597.2513 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5720 Y= 0.0000 Z= 0.0645 Tot= 0.5757 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4376 YY= -35.8792 ZZ= -37.4489 XY= 0.0002 XZ= -3.1316 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8490 YY= 2.7094 ZZ= 1.1396 XY= 0.0002 XZ= -3.1316 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5925 YYY= 0.0001 ZZZ= 0.4230 XYY= -1.5832 XXY= -0.0002 XXZ= -2.4921 XZZ= -1.1430 YZZ= 0.0000 YYZ= -1.1555 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.1816 YYYY= -301.8627 ZZZZ= -99.5505 XXXY= 0.0005 XXXZ= -20.6214 YYYX= 0.0010 YYYZ= 0.0005 ZZZX= -4.3661 ZZZY= 0.0000 XXYY= -119.1904 XXZZ= -80.2051 YYZZ= -69.6686 XXYZ= 0.0005 YYXZ= -5.4940 ZZXY= 0.0001 N-N= 2.275525010536D+02 E-N=-9.934053338799D+02 KE= 2.311840446834D+02 1|1| IMPERIAL COLLEGE-CHWS-281|FTS|RHF|3-21G|C6H10|SG2613|30-Oct-2015| 0||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity integral= grid=ultrafine||DA_TS_opt||0,1|C,0.2802911808,-0.0145378018,-0.3634843 282|C,-0.1935792066,1.2969327099,-0.3663476378|H,-0.4256949396,-0.8104 841279,-0.2133255309|H,-1.2454914796,1.4583420354,-0.2182444151|C,1.67 81663332,1.9677456941,1.639329848|H,2.359239251,2.7800397544,1.4681981 774|H,0.7990533277,2.2201869397,2.1961374326|C,2.1457524551,0.67374239 59,1.6421365257|H,3.1889831666,0.4837915624,1.4731645639|H,1.630320246 8,-0.0802009994,2.2011476745|C,0.6591633595,2.3657578348,-0.2804495424 |H,1.6352488167,2.3255112624,-0.7188797906|H,0.2656262437,3.3572375287 ,-0.1531941332|C,1.6191599559,-0.2910777212,-0.2746571698|H,1.95012276 05,-1.3046039905,-0.1430308676|H,2.3446821582,0.362103783,-0.714606046 5||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6032086|RMSD=7.661e-009| RMSF=5.258e-006|Dipole=0.1629755,0.0592,0.1456998|Quadrupole=1.4849218 ,1.9426535,-3.4275754,-0.1948417,-1.6256128,-0.5992259|PG=C01 [X(C6H10 )]||@ THE CHYMISTS ARE A STRANGE CLASS OF MORTALS IMPELLED BY AN ALMOST INSANE IMPULSE TO SEEK THEIR PLEASURE AMONG SMOKE AND VAPOR, SOOT AND FLAME, POISONS AND POVERTY; YET AMONG ALL THESE EVILS I SEEM TO LIVE SO SWEETLY, THAT I MAY DIE IF I WOULD CHANGE PLACES WITH THE PERSIAN KING. -- JOHANN JOACHIM BECHER, 1635-1682 ACTA LABORATORII CHYMICA MONACENSIS, 1669 Job cpu time: 0 days 0 hours 2 minutes 50.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 30 13:12:19 2015. 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=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 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\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\DA_TS_opt.chk" --------- DA_TS_opt --------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.2802911808,-0.0145378018,-0.3634843282 C,0,-0.1935792066,1.2969327099,-0.3663476378 H,0,-0.4256949396,-0.8104841279,-0.2133255309 H,0,-1.2454914796,1.4583420354,-0.2182444151 C,0,1.6781663332,1.9677456941,1.639329848 H,0,2.359239251,2.7800397544,1.4681981774 H,0,0.7990533277,2.2201869397,2.1961374326 C,0,2.1457524551,0.6737423959,1.6421365257 H,0,3.1889831666,0.4837915624,1.4731645639 H,0,1.6303202468,-0.0802009994,2.2011476745 C,0,0.6591633595,2.3657578348,-0.2804495424 H,0,1.6352488167,2.3255112624,-0.7188797906 H,0,0.2656262437,3.3572375287,-0.1531941332 C,0,1.6191599559,-0.2910777212,-0.2746571698 H,0,1.9501227605,-1.3046039905,-0.1430308676 H,0,2.3446821582,0.362103783,-0.7146060465 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3945 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0745 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.37 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0745 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.37 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0738 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0708 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.3759 calculate D2E/DX2 analytically ! ! R9 R(5,11) 2.2096 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.0738 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0708 calculate D2E/DX2 analytically ! ! R12 R(8,14) 2.2096 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0708 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0743 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0743 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0708 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.2745 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 121.4713 calculate D2E/DX2 analytically ! ! A3 A(3,1,14) 118.9161 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 118.2737 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 121.4719 calculate D2E/DX2 analytically ! ! A6 A(4,2,11) 118.9157 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 115.168 calculate D2E/DX2 analytically ! ! A8 A(6,5,8) 119.7512 calculate D2E/DX2 analytically ! ! A9 A(6,5,11) 91.0186 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 119.9779 calculate D2E/DX2 analytically ! ! A11 A(7,5,11) 91.7597 calculate D2E/DX2 analytically ! ! A12 A(8,5,11) 109.1416 calculate D2E/DX2 analytically ! ! A13 A(5,8,9) 119.7509 calculate D2E/DX2 analytically ! ! A14 A(5,8,10) 119.9783 calculate D2E/DX2 analytically ! ! A15 A(5,8,14) 109.1414 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 115.1675 calculate D2E/DX2 analytically ! ! A17 A(9,8,14) 91.0193 calculate D2E/DX2 analytically ! ! A18 A(10,8,14) 91.76 calculate D2E/DX2 analytically ! ! A19 A(2,11,5) 101.5951 calculate D2E/DX2 analytically ! ! A20 A(2,11,12) 120.8232 calculate D2E/DX2 analytically ! ! A21 A(2,11,13) 119.9626 calculate D2E/DX2 analytically ! ! A22 A(5,11,12) 85.9049 calculate D2E/DX2 analytically ! ! A23 A(5,11,13) 103.4303 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 114.6526 calculate D2E/DX2 analytically ! ! A25 A(1,14,8) 101.596 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 119.9637 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 120.823 calculate D2E/DX2 analytically ! ! A28 A(8,14,15) 103.4293 calculate D2E/DX2 analytically ! ! A29 A(8,14,16) 85.9048 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.6516 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.002 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,11) 166.6456 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,4) -166.644 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,11) -0.0004 calculate D2E/DX2 analytically ! ! D5 D(2,1,14,8) 58.7976 calculate D2E/DX2 analytically ! ! D6 D(2,1,14,15) 171.8741 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,16) -33.3539 calculate D2E/DX2 analytically ! ! D8 D(3,1,14,8) -107.7651 calculate D2E/DX2 analytically ! ! D9 D(3,1,14,15) 5.3113 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,16) 160.0834 calculate D2E/DX2 analytically ! ! D11 D(1,2,11,5) -58.7969 calculate D2E/DX2 analytically ! ! D12 D(1,2,11,12) 33.3541 calculate D2E/DX2 analytically ! ! D13 D(1,2,11,13) -171.8736 calculate D2E/DX2 analytically ! ! D14 D(4,2,11,5) 107.7633 calculate D2E/DX2 analytically ! ! D15 D(4,2,11,12) -160.0857 calculate D2E/DX2 analytically ! ! D16 D(4,2,11,13) -5.3134 calculate D2E/DX2 analytically ! ! D17 D(6,5,8,9) -0.0009 calculate D2E/DX2 analytically ! ! D18 D(6,5,8,10) 153.532 calculate D2E/DX2 analytically ! ! D19 D(6,5,8,14) -102.7143 calculate D2E/DX2 analytically ! ! D20 D(7,5,8,9) -153.5347 calculate D2E/DX2 analytically ! ! D21 D(7,5,8,10) -0.0019 calculate D2E/DX2 analytically ! ! D22 D(7,5,8,14) 103.7518 calculate D2E/DX2 analytically ! ! D23 D(11,5,8,9) 102.712 calculate D2E/DX2 analytically ! ! D24 D(11,5,8,10) -103.7552 calculate D2E/DX2 analytically ! ! D25 D(11,5,8,14) -0.0014 calculate D2E/DX2 analytically ! ! D26 D(6,5,11,2) 172.663 calculate D2E/DX2 analytically ! ! D27 D(6,5,11,12) 52.0183 calculate D2E/DX2 analytically ! ! D28 D(6,5,11,13) -62.3654 calculate D2E/DX2 analytically ! ! D29 D(7,5,11,2) -72.1174 calculate D2E/DX2 analytically ! ! D30 D(7,5,11,12) 167.2378 calculate D2E/DX2 analytically ! ! D31 D(7,5,11,13) 52.8542 calculate D2E/DX2 analytically ! ! D32 D(8,5,11,2) 50.5541 calculate D2E/DX2 analytically ! ! D33 D(8,5,11,12) -70.0907 calculate D2E/DX2 analytically ! ! D34 D(8,5,11,13) 175.5256 calculate D2E/DX2 analytically ! ! D35 D(5,8,14,1) -50.552 calculate D2E/DX2 analytically ! ! D36 D(5,8,14,15) -175.5248 calculate D2E/DX2 analytically ! ! D37 D(5,8,14,16) 70.0927 calculate D2E/DX2 analytically ! ! D38 D(9,8,14,1) -172.6609 calculate D2E/DX2 analytically ! ! D39 D(9,8,14,15) 62.3663 calculate D2E/DX2 analytically ! ! D40 D(9,8,14,16) -52.0162 calculate D2E/DX2 analytically ! ! D41 D(10,8,14,1) 72.12 calculate D2E/DX2 analytically ! ! D42 D(10,8,14,15) -52.8527 calculate D2E/DX2 analytically ! ! D43 D(10,8,14,16) -167.2353 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 0.280291 -0.014538 -0.363484 2 6 0 -0.193579 1.296933 -0.366348 3 1 0 -0.425695 -0.810484 -0.213326 4 1 0 -1.245491 1.458342 -0.218244 5 6 0 1.678166 1.967746 1.639330 6 1 0 2.359239 2.780040 1.468198 7 1 0 0.799053 2.220187 2.196137 8 6 0 2.145752 0.673742 1.642137 9 1 0 3.188983 0.483792 1.473165 10 1 0 1.630320 -0.080201 2.201148 11 6 0 0.659163 2.365758 -0.280450 12 1 0 1.635249 2.325511 -0.718880 13 1 0 0.265626 3.357238 -0.153194 14 6 0 1.619160 -0.291078 -0.274657 15 1 0 1.950123 -1.304604 -0.143031 16 1 0 2.344682 0.362104 -0.714606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394459 0.000000 3 H 1.074474 2.125676 0.000000 4 H 2.125672 1.074480 2.412398 0.000000 5 C 3.145595 2.824210 3.946787 3.501121 0.000000 6 H 3.935321 3.475924 4.845126 4.193454 1.073763 7 H 3.437262 2.898974 4.060848 3.254199 1.070795 8 C 2.824215 3.145608 3.501144 3.946790 1.375896 9 H 3.475932 3.935319 4.193483 4.845119 2.124217 10 H 2.899005 3.437316 3.254258 4.060895 2.124150 11 C 2.411689 1.370013 3.357073 2.110683 2.209600 12 H 2.727278 2.127643 3.786495 3.049800 2.385580 13 H 3.378358 2.121594 4.225097 2.427656 2.671909 14 C 1.370012 2.411681 2.110681 3.357064 2.961269 15 H 2.121605 3.378361 2.427675 4.225101 3.736180 16 H 2.127641 2.727262 3.049792 3.786484 2.926319 6 7 8 9 10 6 H 0.000000 7 H 1.810390 0.000000 8 C 2.124222 2.124148 0.000000 9 H 2.441568 3.041303 1.073761 0.000000 10 H 3.041302 2.445979 1.070792 1.810380 0.000000 11 C 2.473794 2.484802 2.961284 3.607901 3.617207 12 H 2.348205 3.034410 2.926321 3.257465 3.783390 13 H 2.710219 2.663980 3.736206 4.409960 4.384210 14 C 3.607911 3.617161 2.209587 2.473792 2.484794 15 H 4.409960 4.384156 2.671881 2.710207 2.663946 16 H 3.257493 3.783367 2.385566 2.348189 3.034397 11 12 13 14 15 11 C 0.000000 12 H 1.070786 0.000000 13 H 1.074289 1.805637 0.000000 14 C 2.824961 2.654078 3.893201 0.000000 15 H 3.893201 3.688968 4.956854 1.074289 0.000000 16 H 2.654071 2.087650 3.688968 1.070786 1.805627 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 1.293774 -0.697263 -0.290624 2 6 0 1.293814 0.697196 -0.290614 3 1 0 1.829222 -1.206247 -1.070832 4 1 0 1.829270 1.206150 -1.070844 5 6 0 -1.529739 0.687984 -0.230360 6 1 0 -2.037705 1.220852 0.551300 7 1 0 -1.423877 1.223006 -1.151851 8 6 0 -1.529782 -0.687911 -0.230338 9 1 0 -2.037770 -1.220716 0.551346 10 1 0 -1.423985 -1.222974 -1.151810 11 6 0 0.427992 1.412472 0.494031 12 1 0 0.123585 1.043826 1.452165 13 1 0 0.357028 2.478421 0.380825 14 6 0 0.427912 -1.412488 0.494023 15 1 0 0.356869 -2.478433 0.380831 16 1 0 0.123535 -1.043824 1.452159 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4454404 3.6239291 2.3544858 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 227.5525010536 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= 5.70D-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\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\DA_TS_opt.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=4724156. 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) = -231.603208568 A.U. after 1 cycles NFock= 1 Conv=0.11D-08 -V/T= 2.0018 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=4699981. 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= 2.90D+01 3.38D+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= 2.86D+00 4.57D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.91D-01 1.33D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 4.11D-03 3.08D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.71D-04 5.86D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 3.04D-05 2.16D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 2.49D-06 5.85D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.98D-08 4.07D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D-09 1.35D-05. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.17D-10 2.83D-06. 2 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 3.74D-12 4.93D-07. 1 vectors produced by pass 11 Test12= 3.91D-14 3.33D-08 XBig12= 5.69D-14 5.29D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 32 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= 1.60D+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=4700349. 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= 6.52D-02 9.47D-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= 2.48D-03 1.34D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.37D-05 1.20D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-07 7.77D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.92D-10 4.20D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.32D-12 2.62D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D-14 1.55D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 301 with 51 vectors. Isotropic polarizability for W= 0.000000 61.68 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 -- -11.17187 -11.17140 -11.16236 -11.16212 -11.15595 Alpha occ. eigenvalues -- -11.15555 -1.09752 -1.01489 -0.97892 -0.84876 Alpha occ. eigenvalues -- -0.79317 -0.71238 -0.67579 -0.63967 -0.59519 Alpha occ. eigenvalues -- -0.56718 -0.56498 -0.51451 -0.50039 -0.48110 Alpha occ. eigenvalues -- -0.47757 -0.30292 -0.30087 Alpha virt. eigenvalues -- 0.14241 0.17295 0.26625 0.28092 0.31646 Alpha virt. eigenvalues -- 0.32852 0.33399 0.33553 0.35652 0.39610 Alpha virt. eigenvalues -- 0.39623 0.43800 0.44670 0.49573 0.53394 Alpha virt. eigenvalues -- 0.60226 0.66367 0.83946 0.88185 0.92840 Alpha virt. eigenvalues -- 0.97469 1.00369 1.00717 1.02726 1.06612 Alpha virt. eigenvalues -- 1.08579 1.08637 1.10663 1.12708 1.18703 Alpha virt. eigenvalues -- 1.20795 1.30190 1.31990 1.32446 1.33317 Alpha virt. eigenvalues -- 1.37295 1.38083 1.39955 1.42613 1.44079 Alpha virt. eigenvalues -- 1.47231 1.52607 1.57274 1.63114 1.67555 Alpha virt. eigenvalues -- 1.78620 1.88037 1.92906 2.21314 2.29886 Alpha virt. eigenvalues -- 2.77292 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.237734 0.426734 0.406083 -0.038915 -0.023488 0.000116 2 C 0.426734 5.237728 -0.038913 0.406082 -0.028682 0.000491 3 H 0.406083 -0.038913 0.451166 -0.001633 -0.000030 0.000001 4 H -0.038915 0.406082 -0.001633 0.451171 0.000679 -0.000006 5 C -0.023488 -0.028682 -0.000030 0.000679 5.343548 0.392404 6 H 0.000116 0.000491 0.000001 -0.000006 0.392404 0.478598 7 H 0.000717 -0.003434 0.000006 0.000067 0.396622 -0.024575 8 C -0.028682 -0.023487 0.000679 -0.000030 0.439463 -0.049507 9 H 0.000491 0.000116 -0.000006 0.000001 -0.049507 -0.002415 10 H -0.003434 0.000717 0.000067 0.000006 -0.046140 0.002164 11 C -0.101932 0.464838 0.002420 -0.038992 0.057152 -0.010769 12 H 0.000359 -0.053650 0.000042 0.001903 -0.018152 -0.001611 13 H 0.003348 -0.046104 -0.000044 -0.002546 -0.005132 -0.000034 14 C 0.464838 -0.101935 -0.038991 0.002420 -0.016154 0.001089 15 H -0.046102 0.003348 -0.002545 -0.000044 0.000407 -0.000009 16 H -0.053651 0.000360 0.001903 0.000042 -0.004677 0.000160 7 8 9 10 11 12 1 C 0.000717 -0.028682 0.000491 -0.003434 -0.101932 0.000359 2 C -0.003434 -0.023487 0.000116 0.000717 0.464838 -0.053650 3 H 0.000006 0.000679 -0.000006 0.000067 0.002420 0.000042 4 H 0.000067 -0.000030 0.000001 0.000006 -0.038992 0.001903 5 C 0.396622 0.439463 -0.049507 -0.046140 0.057152 -0.018152 6 H -0.024575 -0.049507 -0.002415 0.002164 -0.010769 -0.001611 7 H 0.461721 -0.046141 0.002164 -0.002517 -0.010059 0.000590 8 C -0.046141 5.343554 0.392403 0.396622 -0.016153 -0.004677 9 H 0.002164 0.392403 0.478601 -0.024575 0.001089 0.000160 10 H -0.002517 0.396622 -0.024575 0.461720 0.000841 0.000012 11 C -0.010059 -0.016153 0.001089 0.000841 5.307973 0.400320 12 H 0.000590 -0.004677 0.000160 0.000012 0.400320 0.464867 13 H -0.000223 0.000407 -0.000009 -0.000011 0.391034 -0.024172 14 C 0.000841 0.057151 -0.010769 -0.010060 -0.029681 -0.000046 15 H -0.000011 -0.005133 -0.000034 -0.000223 0.000194 -0.000035 16 H 0.000012 -0.018153 -0.001611 0.000590 -0.000047 0.004265 13 14 15 16 1 C 0.003348 0.464838 -0.046102 -0.053651 2 C -0.046104 -0.101935 0.003348 0.000360 3 H -0.000044 -0.038991 -0.002545 0.001903 4 H -0.002546 0.002420 -0.000044 0.000042 5 C -0.005132 -0.016154 0.000407 -0.004677 6 H -0.000034 0.001089 -0.000009 0.000160 7 H -0.000223 0.000841 -0.000011 0.000012 8 C 0.000407 0.057151 -0.005133 -0.018153 9 H -0.000009 -0.010769 -0.000034 -0.001611 10 H -0.000011 -0.010060 -0.000223 0.000590 11 C 0.391034 -0.029681 0.000194 -0.000047 12 H -0.024172 -0.000046 -0.000035 0.004265 13 H 0.470316 0.000194 -0.000001 -0.000035 14 C 0.000194 5.307975 0.391033 0.400320 15 H -0.000001 0.391033 0.470316 -0.024173 16 H -0.000035 0.400320 -0.024173 0.464869 Mulliken charges: 1 1 C -0.244216 2 C -0.244209 3 H 0.219798 4 H 0.219795 5 C -0.438312 6 H 0.213903 7 H 0.224220 8 C -0.438317 9 H 0.213902 10 H 0.224221 11 C -0.418228 12 H 0.229825 13 H 0.213009 14 C -0.418225 15 H 0.213010 16 H 0.229825 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024419 2 C -0.024415 5 C -0.000189 8 C -0.000194 11 C 0.024606 14 C 0.024610 APT charges: 1 1 C -0.109167 2 C -0.109159 3 H 0.029491 4 H 0.029488 5 C -0.048050 6 H 0.023906 7 H 0.009114 8 C -0.048055 9 H 0.023903 10 H 0.009116 11 C 0.065732 12 H 0.012561 13 H 0.016410 14 C 0.065740 15 H 0.016410 16 H 0.012559 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.079676 2 C -0.079671 5 C -0.015030 8 C -0.015035 11 C 0.094702 14 C 0.094709 Electronic spatial extent (au): = 597.2513 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5720 Y= 0.0000 Z= 0.0645 Tot= 0.5757 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4376 YY= -35.8792 ZZ= -37.4489 XY= 0.0002 XZ= -3.1316 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8490 YY= 2.7094 ZZ= 1.1396 XY= 0.0002 XZ= -3.1316 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5925 YYY= 0.0001 ZZZ= 0.4230 XYY= -1.5832 XXY= -0.0002 XXZ= -2.4921 XZZ= -1.1430 YZZ= 0.0000 YYZ= -1.1555 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.1816 YYYY= -301.8627 ZZZZ= -99.5505 XXXY= 0.0005 XXXZ= -20.6214 YYYX= 0.0010 YYYZ= 0.0005 ZZZX= -4.3661 ZZZY= 0.0000 XXYY= -119.1904 XXZZ= -80.2051 YYZZ= -69.6686 XXYZ= 0.0005 YYXZ= -5.4940 ZZXY= 0.0001 N-N= 2.275525010536D+02 E-N=-9.934053338162D+02 KE= 2.311840446569D+02 Exact polarizability: 65.866 0.000 73.837 -7.846 0.000 45.330 Approx polarizability: 63.462 0.000 72.913 -9.115 0.000 42.210 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 --- -818.3379 -0.0005 0.0002 0.0007 1.2706 1.6752 Low frequencies --- 2.4021 166.5645 284.3623 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 3.8823912 2.3427242 1.2187140 Diagonal vibrational hyperpolarizability: -62.9861656 -0.0007986 4.2576884 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 -- -818.3379 166.5645 284.3623 Red. masses -- 7.0074 2.0104 4.4035 Frc consts -- 2.7649 0.0329 0.2098 IR Inten -- 9.3083 0.6927 1.1449 Raman Activ -- 185.9497 0.1521 5.9185 Depolar (P) -- 0.4421 0.7500 0.7500 Depolar (U) -- 0.6132 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.10 -0.04 -0.01 -0.02 0.05 0.12 -0.05 0.06 2 6 0.02 -0.10 -0.04 0.01 -0.02 -0.05 -0.12 -0.05 -0.06 3 1 0.12 0.00 0.09 0.00 -0.09 0.10 0.23 -0.02 0.11 4 1 0.12 0.00 0.09 0.00 -0.09 -0.10 -0.23 -0.02 -0.11 5 6 0.32 0.14 0.11 -0.07 -0.02 0.17 0.06 0.19 0.07 6 1 -0.20 -0.04 -0.09 -0.04 -0.27 0.36 0.03 0.13 0.11 7 1 -0.20 -0.02 -0.05 -0.21 0.23 0.30 -0.04 0.26 0.09 8 6 0.32 -0.14 0.11 0.07 -0.02 -0.17 -0.06 0.19 -0.07 9 1 -0.20 0.04 -0.09 0.04 -0.27 -0.36 -0.03 0.13 -0.11 10 1 -0.20 0.02 -0.05 0.21 0.23 -0.30 0.04 0.26 -0.09 11 6 -0.33 -0.09 -0.08 0.05 0.04 -0.06 -0.24 -0.15 -0.09 12 1 0.24 0.08 0.18 0.10 0.12 -0.02 -0.06 -0.12 -0.02 13 1 -0.11 -0.06 -0.02 0.05 0.03 -0.14 -0.35 -0.16 -0.11 14 6 -0.33 0.09 -0.08 -0.05 0.04 0.06 0.24 -0.15 0.09 15 1 -0.11 0.06 -0.02 -0.05 0.03 0.14 0.35 -0.16 0.11 16 1 0.24 -0.08 0.18 -0.10 0.12 0.02 0.06 -0.12 0.02 4 5 6 A A A Frequencies -- 324.4621 426.9416 476.3985 Red. masses -- 2.7562 2.5597 2.6360 Frc consts -- 0.1710 0.2749 0.3525 IR Inten -- 0.5652 0.2496 2.9925 Raman Activ -- 10.2461 8.2712 7.0864 Depolar (P) -- 0.6209 0.7172 0.7500 Depolar (U) -- 0.7661 0.8353 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 0.09 -0.10 0.00 0.06 0.05 0.05 0.07 2 6 0.16 0.00 0.09 -0.10 0.00 0.06 -0.05 0.05 -0.07 3 1 0.37 0.03 0.22 -0.16 0.12 -0.07 0.21 0.02 0.21 4 1 0.37 -0.03 0.22 -0.16 -0.12 -0.07 -0.21 0.02 -0.21 5 6 -0.11 0.00 0.07 0.08 0.00 0.01 0.22 -0.08 0.06 6 1 0.00 0.00 0.15 0.05 -0.01 -0.01 0.29 -0.01 0.05 7 1 -0.26 0.00 0.05 0.09 -0.01 0.01 0.33 -0.07 0.09 8 6 -0.11 0.00 0.07 0.08 0.00 0.01 -0.22 -0.08 -0.06 9 1 0.00 0.00 0.15 0.05 0.01 -0.01 -0.29 -0.01 -0.05 10 1 -0.26 0.00 0.05 0.09 0.01 0.01 -0.33 -0.07 -0.09 11 6 -0.04 0.04 -0.16 0.01 0.22 -0.03 0.04 0.03 0.03 12 1 -0.14 0.14 -0.15 0.00 0.47 0.06 0.30 0.05 0.13 13 1 -0.03 0.03 -0.28 0.04 0.20 -0.33 -0.14 0.01 -0.05 14 6 -0.04 -0.04 -0.16 0.01 -0.22 -0.03 -0.04 0.03 -0.03 15 1 -0.03 -0.03 -0.28 0.04 -0.20 -0.33 0.14 0.01 0.05 16 1 -0.14 -0.14 -0.15 0.00 -0.47 0.06 -0.30 0.05 -0.13 7 8 9 A A A Frequencies -- 567.4733 668.8388 730.6550 Red. masses -- 2.6457 2.0082 1.1030 Frc consts -- 0.5020 0.5293 0.3469 IR Inten -- 0.5511 0.2281 4.0992 Raman Activ -- 6.5073 1.1963 15.1464 Depolar (P) -- 0.7500 0.7500 0.5996 Depolar (U) -- 0.8571 0.8571 0.7497 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.14 -0.11 0.11 0.10 -0.02 0.00 0.02 2 6 -0.13 0.00 -0.14 0.11 0.11 -0.10 -0.02 0.00 0.02 3 1 0.37 -0.05 0.34 -0.24 0.02 0.07 -0.04 0.00 0.01 4 1 -0.37 -0.05 -0.34 0.24 0.02 -0.07 -0.04 0.00 0.01 5 6 -0.13 0.04 -0.06 0.00 0.00 0.00 0.03 -0.01 -0.05 6 1 -0.14 0.05 -0.08 0.03 -0.01 0.03 0.45 -0.09 0.27 7 1 -0.09 0.00 -0.08 -0.03 0.00 0.00 -0.43 0.09 -0.05 8 6 0.13 0.04 0.06 0.00 0.00 0.00 0.03 0.01 -0.05 9 1 0.14 0.05 0.08 -0.03 -0.01 -0.03 0.45 0.09 0.27 10 1 0.09 0.00 0.08 0.03 0.00 0.00 -0.43 -0.09 -0.05 11 6 0.09 -0.02 0.09 0.02 -0.07 -0.07 0.00 0.00 0.01 12 1 0.28 -0.14 0.10 0.06 -0.47 -0.22 -0.05 -0.05 -0.02 13 1 -0.01 -0.03 0.15 -0.11 -0.04 0.33 0.00 0.00 0.06 14 6 -0.09 -0.02 -0.09 -0.02 -0.07 0.07 0.00 0.00 0.01 15 1 0.01 -0.03 -0.15 0.11 -0.04 -0.33 0.00 0.00 0.06 16 1 -0.28 -0.14 -0.10 -0.06 -0.47 0.22 -0.05 0.05 -0.02 10 11 12 A A A Frequencies -- 789.5522 867.8275 896.3872 Red. masses -- 1.2067 1.2975 1.4425 Frc consts -- 0.4432 0.5757 0.6829 IR Inten -- 45.8212 0.7205 1.1284 Raman Activ -- 9.6592 107.6896 4.5577 Depolar (P) -- 0.6670 0.2147 0.7500 Depolar (U) -- 0.8002 0.3535 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 -0.04 -0.04 -0.04 0.01 -0.11 0.03 -0.05 2 6 -0.06 -0.01 -0.04 -0.04 0.04 0.01 0.11 0.03 0.05 3 1 0.37 -0.04 0.29 0.04 -0.04 0.07 0.09 -0.01 0.12 4 1 0.37 0.04 0.28 0.04 0.04 0.07 -0.09 -0.01 -0.12 5 6 0.01 0.01 0.01 0.05 -0.06 0.04 -0.04 0.02 -0.01 6 1 -0.06 -0.01 -0.02 0.27 0.09 0.07 -0.11 0.02 -0.05 7 1 -0.02 0.00 0.00 0.38 -0.06 0.09 0.01 -0.02 -0.03 8 6 0.01 -0.01 0.01 0.05 0.06 0.04 0.04 0.02 0.01 9 1 -0.06 0.01 -0.02 0.27 -0.09 0.07 0.11 0.02 0.05 10 1 -0.02 0.00 0.00 0.38 0.06 0.09 -0.01 -0.02 0.03 11 6 0.01 0.05 0.00 -0.02 -0.02 -0.05 0.02 -0.04 0.02 12 1 -0.14 -0.09 -0.11 -0.32 -0.17 -0.21 0.29 0.13 0.18 13 1 0.36 0.11 0.29 -0.24 -0.04 -0.04 -0.44 -0.11 -0.32 14 6 0.01 -0.05 0.00 -0.02 0.02 -0.05 -0.02 -0.04 -0.02 15 1 0.36 -0.11 0.29 -0.24 0.04 -0.04 0.44 -0.11 0.32 16 1 -0.14 0.09 -0.11 -0.32 0.17 -0.21 -0.29 0.13 -0.18 13 14 15 A A A Frequencies -- 966.5299 1045.2345 1090.3448 Red. masses -- 1.0262 1.7382 1.2143 Frc consts -- 0.5648 1.1189 0.8506 IR Inten -- 0.4597 16.8319 18.8220 Raman Activ -- 7.3574 11.3157 6.4924 Depolar (P) -- 0.6253 0.0495 0.1018 Depolar (U) -- 0.7694 0.0943 0.1849 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.07 -0.10 -0.01 0.02 0.03 0.06 2 6 0.00 0.01 0.00 0.07 0.10 -0.01 0.02 -0.03 0.06 3 1 0.02 -0.01 0.01 -0.07 -0.01 -0.18 -0.35 0.14 -0.26 4 1 0.02 0.01 0.01 -0.07 0.01 -0.18 -0.35 -0.14 -0.26 5 6 0.01 -0.01 -0.02 0.01 0.01 0.01 0.01 0.00 0.02 6 1 -0.18 -0.43 0.15 -0.10 -0.01 -0.05 -0.07 -0.03 -0.02 7 1 0.09 0.42 0.25 -0.10 -0.04 -0.04 0.00 0.00 0.01 8 6 0.01 0.01 -0.02 0.01 -0.01 0.01 0.01 0.00 0.02 9 1 -0.18 0.43 0.15 -0.10 0.01 -0.05 -0.07 0.03 -0.02 10 1 0.09 -0.42 0.25 -0.10 0.04 -0.04 0.00 0.00 0.01 11 6 0.00 0.00 0.00 -0.04 0.13 0.00 -0.01 -0.02 -0.06 12 1 -0.04 -0.01 -0.02 0.10 -0.27 -0.10 -0.23 -0.10 -0.17 13 1 -0.06 -0.01 -0.02 -0.33 0.15 0.42 0.38 0.03 0.18 14 6 0.00 0.00 0.00 -0.04 -0.13 0.00 -0.01 0.02 -0.06 15 1 -0.06 0.01 -0.02 -0.33 -0.15 0.42 0.38 -0.03 0.18 16 1 -0.04 0.01 -0.02 0.10 0.27 -0.10 -0.23 0.10 -0.17 16 17 18 A A A Frequencies -- 1097.9489 1115.9709 1145.9456 Red. masses -- 1.1650 1.1512 1.2008 Frc consts -- 0.8275 0.8447 0.9291 IR Inten -- 15.9848 0.6146 12.5487 Raman Activ -- 1.8870 0.4115 0.8702 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.03 0.00 0.04 -0.06 0.00 -0.06 2 6 -0.02 0.00 0.00 -0.03 0.00 -0.04 0.06 0.00 0.06 3 1 0.03 0.04 -0.02 -0.20 0.02 -0.14 0.43 -0.09 0.34 4 1 -0.03 0.04 0.02 0.20 0.02 0.14 -0.43 -0.09 -0.34 5 6 -0.05 -0.01 -0.04 -0.04 0.00 0.05 -0.02 -0.01 0.02 6 1 0.44 0.08 0.21 -0.28 0.07 -0.16 -0.08 0.02 -0.04 7 1 0.13 0.11 0.06 0.54 0.00 0.12 0.25 0.01 0.07 8 6 0.05 -0.01 0.04 0.04 0.00 -0.05 0.02 -0.01 -0.02 9 1 -0.44 0.08 -0.21 0.28 0.07 0.16 0.08 0.02 0.04 10 1 -0.13 0.11 -0.06 -0.54 0.00 -0.12 -0.25 0.01 -0.07 11 6 0.05 0.00 0.02 0.01 0.00 0.00 -0.01 0.02 -0.02 12 1 -0.30 -0.07 -0.13 -0.06 0.00 -0.02 -0.20 -0.09 -0.13 13 1 -0.27 -0.04 -0.16 -0.09 -0.02 -0.08 0.12 0.04 0.14 14 6 -0.05 0.00 -0.02 -0.01 0.00 0.00 0.01 0.02 0.02 15 1 0.27 -0.04 0.16 0.09 -0.02 0.08 -0.12 0.04 -0.14 16 1 0.30 -0.07 0.13 0.06 0.00 0.02 0.20 -0.09 0.13 19 20 21 A A A Frequencies -- 1176.2925 1176.5651 1213.3349 Red. masses -- 1.3123 1.1824 1.4726 Frc consts -- 1.0698 0.9644 1.2773 IR Inten -- 0.1832 59.6971 1.0144 Raman Activ -- 0.7588 1.2923 12.8728 Depolar (P) -- 0.7500 0.5364 0.1318 Depolar (U) -- 0.8571 0.6982 0.2329 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 0.00 0.01 0.03 -0.07 0.08 0.05 2 6 -0.01 -0.01 -0.02 0.00 -0.01 0.03 -0.07 -0.08 0.05 3 1 0.02 -0.03 0.04 0.05 0.14 -0.02 0.17 0.46 -0.02 4 1 -0.03 -0.03 -0.04 0.05 -0.14 -0.02 0.17 -0.46 -0.02 5 6 0.08 0.02 0.03 -0.05 0.01 -0.02 0.02 -0.01 0.01 6 1 -0.32 -0.11 -0.13 0.27 0.10 0.11 -0.14 -0.06 -0.06 7 1 -0.26 -0.08 -0.07 0.31 0.14 0.10 -0.12 -0.06 -0.04 8 6 -0.08 0.02 -0.03 -0.05 -0.01 -0.02 0.02 0.01 0.01 9 1 0.32 -0.10 0.13 0.28 -0.11 0.12 -0.14 0.06 -0.06 10 1 0.26 -0.07 0.07 0.31 -0.14 0.10 -0.12 0.06 -0.04 11 6 0.06 0.02 0.04 -0.05 0.01 -0.04 0.07 -0.01 -0.04 12 1 -0.40 -0.09 -0.16 0.42 -0.03 0.11 0.17 -0.26 -0.11 13 1 -0.28 -0.02 -0.10 0.13 0.04 0.17 -0.28 -0.04 0.01 14 6 -0.06 0.02 -0.04 -0.05 -0.01 -0.04 0.07 0.01 -0.04 15 1 0.28 -0.02 0.10 0.13 -0.04 0.17 -0.28 0.04 0.01 16 1 0.39 -0.09 0.16 0.43 0.03 0.11 0.17 0.26 -0.11 22 23 24 A A A Frequencies -- 1230.9168 1349.8112 1387.0666 Red. masses -- 1.5184 1.8537 1.5029 Frc consts -- 1.3555 1.9899 1.7036 IR Inten -- 0.4113 0.6848 0.0016 Raman Activ -- 5.5573 41.4267 1.6349 Depolar (P) -- 0.7500 0.1505 0.7500 Depolar (U) -- 0.8571 0.2617 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.08 -0.03 0.02 0.05 -0.03 0.04 -0.01 -0.06 2 6 -0.01 -0.08 0.03 0.02 -0.05 -0.03 -0.04 -0.01 0.06 3 1 -0.15 -0.34 0.03 0.06 0.20 -0.11 0.15 0.24 -0.16 4 1 0.15 -0.34 -0.03 0.06 -0.20 -0.11 -0.15 0.24 0.16 5 6 -0.01 0.00 -0.01 -0.02 0.18 0.00 -0.03 0.00 0.10 6 1 0.04 0.01 0.02 0.11 0.35 -0.02 0.09 0.34 -0.07 7 1 0.02 0.01 0.00 0.05 0.36 0.09 -0.10 -0.36 -0.13 8 6 0.01 0.00 0.01 -0.02 -0.18 0.00 0.03 0.00 -0.10 9 1 -0.04 0.01 -0.02 0.11 -0.35 -0.02 -0.09 0.35 0.07 10 1 -0.02 0.01 0.00 0.05 -0.36 0.09 0.10 -0.36 0.13 11 6 -0.04 0.12 0.01 0.02 0.02 0.05 0.05 0.01 -0.06 12 1 0.21 -0.18 -0.01 -0.32 0.01 -0.07 0.17 -0.21 -0.11 13 1 -0.39 0.13 0.31 -0.15 0.00 -0.03 -0.06 0.00 -0.02 14 6 0.04 0.12 -0.01 0.02 -0.02 0.05 -0.05 0.01 0.06 15 1 0.39 0.13 -0.31 -0.15 0.00 -0.03 0.06 0.00 0.02 16 1 -0.21 -0.18 0.01 -0.32 -0.01 -0.07 -0.17 -0.21 0.11 25 26 27 A A A Frequencies -- 1401.3943 1438.6520 1597.4672 Red. masses -- 1.4782 1.5600 1.2300 Frc consts -- 1.7105 1.9023 1.8493 IR Inten -- 0.0237 0.4904 2.9587 Raman Activ -- 4.8414 5.4991 5.3712 Depolar (P) -- 0.7500 0.3037 0.7500 Depolar (U) -- 0.8571 0.4660 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.07 0.06 0.04 -0.07 0.05 0.06 -0.06 2 6 0.04 0.01 -0.07 0.06 -0.04 -0.07 -0.05 0.06 0.06 3 1 -0.16 -0.27 0.17 0.21 0.44 -0.23 -0.13 -0.37 0.10 4 1 0.16 -0.27 -0.17 0.21 -0.44 -0.23 0.13 -0.37 -0.10 5 6 -0.03 0.00 0.08 -0.01 -0.09 -0.01 0.00 0.00 0.00 6 1 0.17 0.33 -0.03 0.07 -0.15 0.08 -0.01 0.00 -0.01 7 1 -0.08 -0.30 -0.10 0.09 -0.16 -0.02 -0.01 0.01 0.00 8 6 0.03 0.00 -0.08 -0.01 0.09 -0.01 0.00 0.00 0.00 9 1 -0.17 0.33 0.03 0.07 0.15 0.08 0.01 0.00 0.01 10 1 0.08 -0.30 0.10 0.09 0.16 -0.02 0.01 0.01 0.00 11 6 -0.05 -0.01 0.07 -0.06 0.01 0.07 -0.01 0.00 0.02 12 1 -0.21 0.21 0.11 -0.22 0.21 0.11 0.10 -0.34 -0.09 13 1 0.06 0.00 0.01 0.02 0.03 0.08 0.20 -0.04 -0.38 14 6 0.05 -0.01 -0.07 -0.06 -0.01 0.07 0.01 0.00 -0.02 15 1 -0.06 0.00 -0.01 0.02 -0.03 0.08 -0.20 -0.04 0.38 16 1 0.21 0.21 -0.11 -0.22 -0.21 0.11 -0.10 -0.34 0.09 28 29 30 A A A Frequencies -- 1633.1274 1634.1195 1690.4452 Red. masses -- 1.1065 1.8251 1.2488 Frc consts -- 1.7388 2.8714 2.1025 IR Inten -- 2.7758 7.5479 3.6968 Raman Activ -- 4.4665 11.7940 12.2662 Depolar (P) -- 0.7500 0.4572 0.5178 Depolar (U) -- 0.8571 0.6275 0.6823 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.18 -0.02 -0.01 -0.01 0.01 2 6 0.00 0.00 0.00 0.03 -0.18 -0.02 -0.01 0.01 0.01 3 1 0.01 0.01 0.00 -0.20 -0.31 0.16 0.01 0.02 0.01 4 1 -0.01 0.01 0.00 -0.20 0.31 0.16 0.01 -0.02 0.01 5 6 0.01 -0.07 0.00 -0.02 0.01 -0.01 0.02 -0.08 0.01 6 1 -0.01 0.38 -0.31 0.05 -0.15 0.14 -0.02 0.25 -0.25 7 1 -0.19 0.40 0.24 0.13 -0.15 -0.07 -0.17 0.26 0.18 8 6 -0.01 -0.07 0.00 -0.02 -0.01 -0.01 0.02 0.08 0.01 9 1 0.01 0.38 0.31 0.05 0.15 0.14 -0.02 -0.25 -0.25 10 1 0.19 0.40 -0.24 0.13 0.15 -0.07 -0.17 -0.26 0.18 11 6 0.00 0.00 0.00 0.03 0.04 -0.02 0.02 -0.04 -0.04 12 1 0.00 0.00 0.00 -0.07 0.16 0.00 -0.04 0.34 0.09 13 1 -0.01 0.00 0.00 -0.26 0.06 0.33 -0.13 0.00 0.31 14 6 0.00 0.00 0.00 0.03 -0.04 -0.02 0.02 0.04 -0.04 15 1 0.01 0.00 0.00 -0.26 -0.06 0.33 -0.13 0.00 0.31 16 1 0.00 0.00 0.00 -0.07 -0.16 0.00 -0.04 -0.34 0.09 31 32 33 A A A Frequencies -- 1724.7952 1736.3290 3315.6423 Red. masses -- 1.8398 2.0131 1.0596 Frc consts -- 3.2247 3.5759 6.8632 IR Inten -- 2.7545 2.7277 1.9109 Raman Activ -- 16.6247 9.1903 7.3650 Depolar (P) -- 0.7300 0.7500 0.7500 Depolar (U) -- 0.8439 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.11 0.03 0.09 0.09 -0.09 -0.01 0.01 0.02 2 6 -0.04 0.11 0.03 -0.09 0.09 0.09 0.01 0.01 -0.02 3 1 0.07 0.12 -0.04 -0.10 -0.36 0.05 0.15 -0.14 -0.21 4 1 0.07 -0.12 -0.04 0.10 -0.36 -0.05 -0.15 -0.14 0.21 5 6 0.00 0.12 0.00 0.00 0.00 0.00 -0.01 0.03 0.01 6 1 -0.04 -0.22 0.21 -0.02 0.00 -0.01 0.21 -0.22 -0.34 7 1 0.11 -0.23 -0.19 -0.01 0.00 0.00 -0.04 -0.14 0.25 8 6 0.00 -0.12 0.00 0.00 0.00 0.00 0.01 0.03 -0.01 9 1 -0.04 0.22 0.21 0.02 0.00 0.01 -0.21 -0.22 0.34 10 1 0.11 0.23 -0.19 0.01 0.00 0.00 0.04 -0.14 -0.25 11 6 0.05 -0.07 -0.05 0.08 -0.09 -0.09 0.01 -0.02 -0.01 12 1 -0.07 0.38 0.09 -0.07 0.39 0.05 -0.05 -0.07 0.16 13 1 -0.10 -0.05 0.26 -0.16 -0.07 0.34 -0.02 0.30 -0.04 14 6 0.05 0.07 -0.05 -0.08 -0.09 0.09 -0.01 -0.02 0.01 15 1 -0.10 0.05 0.26 0.16 -0.07 -0.34 0.02 0.30 0.04 16 1 -0.07 -0.38 0.09 0.07 0.39 -0.05 0.05 -0.07 -0.16 34 35 36 A A A Frequencies -- 3319.2269 3323.5587 3331.7159 Red. masses -- 1.0706 1.0626 1.0704 Frc consts -- 6.9495 6.9158 7.0005 IR Inten -- 0.8227 11.1177 32.0876 Raman Activ -- 73.6607 77.0205 7.9456 Depolar (P) -- 0.7500 0.5752 0.7500 Depolar (U) -- 0.8571 0.7303 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.03 0.01 -0.01 -0.01 -0.02 0.01 0.02 2 6 -0.02 -0.02 0.03 0.01 0.01 -0.01 0.02 0.01 -0.02 3 1 -0.26 0.24 0.37 -0.13 0.12 0.19 0.18 -0.17 -0.26 4 1 0.26 0.24 -0.37 -0.13 -0.12 0.19 -0.18 -0.17 0.26 5 6 -0.01 0.02 0.01 0.00 0.01 0.00 0.00 0.01 0.00 6 1 0.17 -0.18 -0.27 0.07 -0.07 -0.11 0.07 -0.07 -0.11 7 1 -0.03 -0.11 0.20 -0.01 -0.05 0.08 -0.01 -0.05 0.09 8 6 0.01 0.02 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 9 1 -0.17 -0.18 0.27 0.07 0.07 -0.11 -0.07 -0.07 0.11 10 1 0.03 -0.11 -0.20 -0.01 0.05 0.08 0.01 -0.05 -0.09 11 6 0.00 0.02 0.00 0.01 -0.04 -0.02 -0.01 0.03 0.02 12 1 0.02 0.02 -0.04 -0.10 -0.13 0.29 0.11 0.13 -0.31 13 1 0.01 -0.21 0.03 -0.04 0.54 -0.07 0.03 -0.46 0.06 14 6 0.00 0.02 0.00 0.01 0.04 -0.02 0.01 0.03 -0.02 15 1 -0.01 -0.21 -0.03 -0.04 -0.54 -0.07 -0.03 -0.46 -0.06 16 1 -0.02 0.02 0.04 -0.10 0.13 0.29 -0.11 0.13 0.31 37 38 39 A A A Frequencies -- 3334.8030 3348.0467 3395.5733 Red. masses -- 1.0654 1.0901 1.1115 Frc consts -- 6.9807 7.1992 7.5509 IR Inten -- 12.9359 14.2029 0.4567 Raman Activ -- 127.5732 227.8000 57.8165 Depolar (P) -- 0.0865 0.1185 0.7500 Depolar (U) -- 0.1592 0.2119 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.03 -0.03 -0.04 0.00 0.00 0.00 2 6 0.01 0.00 -0.01 0.03 0.03 -0.04 0.00 0.00 0.00 3 1 -0.06 0.06 0.09 -0.32 0.30 0.46 -0.02 0.02 0.02 4 1 -0.06 -0.06 0.09 -0.31 -0.30 0.46 0.02 0.02 -0.02 5 6 0.02 -0.05 -0.01 0.00 0.00 0.00 0.02 0.01 -0.06 6 1 -0.26 0.27 0.41 0.02 -0.03 -0.04 -0.16 0.17 0.25 7 1 0.05 0.19 -0.34 0.00 -0.02 0.04 -0.06 -0.29 0.49 8 6 0.02 0.05 -0.01 0.00 0.00 0.00 -0.02 0.01 0.06 9 1 -0.26 -0.27 0.41 0.03 0.03 -0.04 0.16 0.17 -0.25 10 1 0.05 -0.19 -0.34 0.00 0.02 0.04 0.06 -0.29 -0.49 11 6 0.00 -0.01 0.00 -0.01 0.01 0.02 0.00 -0.02 0.02 12 1 -0.01 -0.02 0.04 0.07 0.09 -0.21 0.06 0.06 -0.17 13 1 -0.01 0.13 -0.01 0.01 -0.19 0.02 -0.01 0.14 -0.01 14 6 0.00 0.01 0.00 -0.01 -0.01 0.02 0.00 -0.02 -0.02 15 1 -0.01 -0.13 -0.01 0.01 0.19 0.02 0.01 0.14 0.01 16 1 -0.01 0.02 0.04 0.07 -0.09 -0.21 -0.06 0.06 0.17 40 41 42 A A A Frequencies -- 3408.3336 3408.9792 3425.5465 Red. masses -- 1.1122 1.1119 1.1150 Frc consts -- 7.6125 7.6130 7.7086 IR Inten -- 12.8840 4.7837 20.2321 Raman Activ -- 14.1997 80.9086 37.7672 Depolar (P) -- 0.7500 0.7159 0.6933 Depolar (U) -- 0.8571 0.8344 0.8189 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 1 0.04 -0.04 -0.06 0.05 -0.05 -0.07 0.01 -0.01 -0.01 4 1 -0.04 -0.04 0.06 0.05 0.05 -0.07 0.01 0.01 -0.01 5 6 0.01 0.00 -0.02 0.00 0.00 -0.01 -0.02 -0.01 0.06 6 1 -0.07 0.07 0.11 -0.03 0.04 0.05 0.18 -0.20 -0.28 7 1 -0.02 -0.09 0.16 -0.02 -0.07 0.12 0.06 0.29 -0.48 8 6 -0.01 0.00 0.02 0.00 0.00 -0.02 -0.02 0.01 0.06 9 1 0.07 0.07 -0.10 -0.03 -0.04 0.05 0.18 0.20 -0.28 10 1 0.02 -0.09 -0.16 -0.02 0.07 0.12 0.06 -0.29 -0.48 11 6 0.01 0.05 -0.04 -0.01 -0.05 0.05 0.00 -0.01 0.01 12 1 -0.17 -0.19 0.49 0.17 0.20 -0.50 0.04 0.05 -0.12 13 1 0.03 -0.35 0.03 -0.03 0.37 -0.04 -0.01 0.08 -0.01 14 6 -0.01 0.05 0.04 -0.01 0.05 0.04 0.00 0.01 0.01 15 1 -0.03 -0.36 -0.03 -0.03 -0.37 -0.04 -0.01 -0.08 -0.01 16 1 0.17 -0.19 -0.49 0.17 -0.19 -0.50 0.04 -0.05 -0.12 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 405.97579 498.00676 766.51183 X 0.99975 0.00001 -0.02224 Y -0.00001 1.00000 0.00000 Z 0.02224 0.00000 0.99975 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21335 0.17392 0.11300 Rotational constants (GHZ): 4.44544 3.62393 2.35449 1 imaginary frequencies ignored. Zero-point vibrational energy 398734.4 (Joules/Mol) 95.29980 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 239.65 409.13 466.83 614.27 685.43 (Kelvin) 816.47 962.31 1051.25 1135.99 1248.61 1289.70 1390.62 1503.86 1568.76 1579.70 1605.63 1648.76 1692.42 1692.81 1745.72 1771.01 1942.07 1995.68 2016.29 2069.90 2298.40 2349.70 2351.13 2432.17 2481.59 2498.19 4770.46 4775.62 4781.85 4793.59 4798.03 4817.09 4885.47 4903.83 4904.75 4928.59 Zero-point correction= 0.151870 (Hartree/Particle) Thermal correction to Energy= 0.157558 Thermal correction to Enthalpy= 0.158502 Thermal correction to Gibbs Free Energy= 0.122930 Sum of electronic and zero-point Energies= -231.451339 Sum of electronic and thermal Energies= -231.445651 Sum of electronic and thermal Enthalpies= -231.444706 Sum of electronic and thermal Free Energies= -231.480279 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.869 21.703 74.869 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.541 Vibrational 97.092 15.741 9.198 Vibration 1 0.624 1.884 2.474 Vibration 2 0.683 1.703 1.507 Vibration 3 0.709 1.627 1.288 Vibration 4 0.789 1.412 0.869 Vibration 5 0.833 1.302 0.720 Vibration 6 0.923 1.102 0.509 Q Log10(Q) Ln(Q) Total Bot 0.286039D-56 -56.543574 -130.196391 Total V=0 0.204919D+14 13.311582 30.651050 Vib (Bot) 0.694472D-69 -69.158345 -159.242975 Vib (Bot) 1 0.121124D+01 0.083231 0.191645 Vib (Bot) 2 0.674550D+00 -0.170986 -0.393709 Vib (Bot) 3 0.577814D+00 -0.238212 -0.548504 Vib (Bot) 4 0.409081D+00 -0.388191 -0.893842 Vib (Bot) 5 0.352147D+00 -0.453276 -1.043707 Vib (Bot) 6 0.271888D+00 -0.565610 -1.302364 Vib (V=0) 0.497520D+01 0.696811 1.604466 Vib (V=0) 1 0.181038D+01 0.257771 0.593539 Vib (V=0) 2 0.133965D+01 0.126992 0.292411 Vib (V=0) 3 0.126411D+01 0.101786 0.234371 Vib (V=0) 4 0.114602D+01 0.059194 0.136299 Vib (V=0) 5 0.111156D+01 0.045934 0.105766 Vib (V=0) 6 0.106914D+01 0.029036 0.066857 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.140920D+06 5.148974 11.855950 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003444 0.000000250 0.000000570 2 6 -0.000002590 0.000000947 0.000005428 3 1 0.000001610 0.000003429 0.000000710 4 1 0.000006955 -0.000001281 -0.000002163 5 6 0.000008947 -0.000019314 0.000002279 6 1 -0.000003897 0.000002474 -0.000001949 7 1 -0.000000142 -0.000001772 0.000001021 8 6 -0.000004780 0.000023166 0.000001242 9 1 0.000000704 -0.000004494 -0.000002066 10 1 -0.000003882 -0.000000085 0.000001330 11 6 -0.000001763 -0.000005364 -0.000005422 12 1 -0.000000194 0.000001137 0.000000132 13 1 -0.000000542 -0.000000351 0.000002253 14 6 -0.000001265 0.000002287 -0.000005433 15 1 -0.000002924 -0.000000952 0.000001811 16 1 0.000000319 -0.000000075 0.000000258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023166 RMS 0.000005257 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018486 RMS 0.000002825 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 --- -0.07232 0.00229 0.01414 0.01505 0.01851 Eigenvalues --- 0.02140 0.02468 0.02967 0.03364 0.03368 Eigenvalues --- 0.03855 0.03920 0.04371 0.05596 0.06056 Eigenvalues --- 0.06095 0.06480 0.06620 0.06804 0.06936 Eigenvalues --- 0.07563 0.08194 0.09015 0.12007 0.14430 Eigenvalues --- 0.15038 0.17344 0.20693 0.38478 0.39308 Eigenvalues --- 0.39342 0.39535 0.39624 0.39644 0.39764 Eigenvalues --- 0.40463 0.40574 0.40580 0.40860 0.51094 Eigenvalues --- 0.51576 0.55945 Eigenvectors required to have negative eigenvalues: R9 R12 D18 D20 D7 1 0.57677 0.57677 0.17667 -0.17666 0.16147 D12 R8 D10 D15 R1 1 -0.16147 -0.15219 0.14438 -0.14438 0.13813 Angle between quadratic step and forces= 62.34 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003431 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63515 -0.00001 0.00000 -0.00002 -0.00002 2.63512 R2 2.03046 0.00000 0.00000 -0.00001 -0.00001 2.03045 R3 2.58895 -0.00001 0.00000 0.00000 0.00000 2.58895 R4 2.03047 -0.00001 0.00000 -0.00002 -0.00002 2.03045 R5 2.58895 -0.00001 0.00000 0.00000 0.00000 2.58895 R6 2.02912 0.00000 0.00000 0.00000 0.00000 2.02912 R7 2.02351 0.00000 0.00000 0.00000 0.00000 2.02351 R8 2.60007 -0.00002 0.00000 -0.00003 -0.00003 2.60004 R9 4.17554 0.00000 0.00000 -0.00007 -0.00007 4.17547 R10 2.02911 0.00000 0.00000 0.00000 0.00000 2.02912 R11 2.02350 0.00000 0.00000 0.00001 0.00001 2.02351 R12 4.17551 0.00000 0.00000 -0.00005 -0.00005 4.17547 R13 2.02349 0.00000 0.00000 0.00000 0.00000 2.02349 R14 2.03011 0.00000 0.00000 0.00000 0.00000 2.03011 R15 2.03011 0.00000 0.00000 0.00000 0.00000 2.03011 R16 2.02349 0.00000 0.00000 0.00000 0.00000 2.02349 A1 2.06428 0.00000 0.00000 -0.00001 -0.00001 2.06427 A2 2.12007 0.00000 0.00000 0.00001 0.00001 2.12008 A3 2.07548 0.00000 0.00000 0.00000 0.00000 2.07547 A4 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 A5 2.12009 0.00000 0.00000 0.00000 0.00000 2.12008 A6 2.07547 0.00000 0.00000 0.00000 0.00000 2.07547 A7 2.01006 0.00000 0.00000 -0.00002 -0.00002 2.01004 A8 2.09005 0.00000 0.00000 0.00005 0.00005 2.09010 A9 1.58857 0.00000 0.00000 -0.00003 -0.00003 1.58854 A10 2.09401 0.00000 0.00000 -0.00004 -0.00004 2.09397 A11 1.60151 0.00000 0.00000 0.00003 0.00003 1.60154 A12 1.90488 0.00000 0.00000 0.00001 0.00001 1.90489 A13 2.09005 0.00000 0.00000 0.00006 0.00006 2.09010 A14 2.09402 0.00000 0.00000 -0.00004 -0.00004 2.09397 A15 1.90488 0.00000 0.00000 0.00001 0.00001 1.90489 A16 2.01005 0.00000 0.00000 -0.00001 -0.00001 2.01004 A17 1.58859 0.00000 0.00000 -0.00005 -0.00005 1.58854 A18 1.60151 0.00000 0.00000 0.00002 0.00002 1.60154 A19 1.77317 0.00000 0.00000 0.00000 0.00000 1.77317 A20 2.10876 0.00000 0.00000 0.00001 0.00001 2.10878 A21 2.09374 0.00000 0.00000 -0.00001 -0.00001 2.09373 A22 1.49932 0.00000 0.00000 0.00003 0.00003 1.49935 A23 1.80520 0.00000 0.00000 -0.00003 -0.00003 1.80517 A24 2.00107 0.00000 0.00000 0.00000 0.00000 2.00107 A25 1.77319 0.00000 0.00000 -0.00002 -0.00002 1.77317 A26 2.09376 0.00000 0.00000 -0.00003 -0.00003 2.09373 A27 2.10876 0.00000 0.00000 0.00002 0.00002 2.10877 A28 1.80518 0.00000 0.00000 -0.00001 -0.00001 1.80517 A29 1.49932 0.00000 0.00000 0.00003 0.00003 1.49935 A30 2.00105 0.00000 0.00000 0.00002 0.00002 2.00107 D1 0.00003 0.00000 0.00000 -0.00004 -0.00004 0.00000 D2 2.90851 0.00000 0.00000 -0.00003 -0.00003 2.90849 D3 -2.90849 0.00000 0.00000 0.00000 0.00000 -2.90849 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D5 1.02621 0.00000 0.00000 -0.00001 -0.00001 1.02620 D6 2.99977 0.00000 0.00000 -0.00005 -0.00005 2.99972 D7 -0.58214 0.00000 0.00000 -0.00004 -0.00004 -0.58217 D8 -1.88086 0.00000 0.00000 0.00003 0.00003 -1.88083 D9 0.09270 0.00000 0.00000 -0.00001 -0.00001 0.09269 D10 2.79398 0.00000 0.00000 0.00000 0.00000 2.79398 D11 -1.02620 0.00000 0.00000 0.00000 0.00000 -1.02620 D12 0.58214 0.00000 0.00000 0.00003 0.00003 0.58217 D13 -2.99976 0.00000 0.00000 0.00004 0.00004 -2.99972 D14 1.88082 0.00000 0.00000 0.00001 0.00001 1.88083 D15 -2.79402 0.00000 0.00000 0.00004 0.00004 -2.79398 D16 -0.09274 0.00000 0.00000 0.00005 0.00005 -0.09269 D17 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D18 2.67964 0.00000 0.00000 0.00003 0.00003 2.67966 D19 -1.79270 0.00000 0.00000 0.00004 0.00004 -1.79266 D20 -2.67969 0.00000 0.00000 0.00002 0.00002 -2.67966 D21 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D22 1.81081 0.00000 0.00000 0.00005 0.00005 1.81086 D23 1.79266 0.00000 0.00000 0.00000 0.00000 1.79266 D24 -1.81087 0.00000 0.00000 0.00001 0.00001 -1.81086 D25 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D26 3.01354 0.00000 0.00000 0.00002 0.00002 3.01356 D27 0.90789 0.00000 0.00000 0.00000 0.00000 0.90789 D28 -1.08848 0.00000 0.00000 0.00000 0.00000 -1.08848 D29 -1.25869 0.00000 0.00000 0.00001 0.00001 -1.25868 D30 2.91885 0.00000 0.00000 -0.00001 -0.00001 2.91884 D31 0.92248 0.00000 0.00000 -0.00002 -0.00002 0.92246 D32 0.88233 0.00000 0.00000 -0.00002 -0.00002 0.88231 D33 -1.22331 0.00000 0.00000 -0.00004 -0.00004 -1.22335 D34 3.06350 0.00000 0.00000 -0.00005 -0.00005 3.06346 D35 -0.88230 0.00000 0.00000 -0.00002 -0.00002 -0.88231 D36 -3.06348 0.00000 0.00000 0.00003 0.00003 -3.06346 D37 1.22335 0.00000 0.00000 0.00001 0.00001 1.22335 D38 -3.01350 0.00000 0.00000 -0.00006 -0.00006 -3.01356 D39 1.08850 0.00000 0.00000 -0.00001 -0.00001 1.08848 D40 -0.90785 0.00000 0.00000 -0.00004 -0.00004 -0.90789 D41 1.25873 0.00000 0.00000 -0.00005 -0.00005 1.25868 D42 -0.92245 0.00000 0.00000 -0.00001 -0.00001 -0.92246 D43 -2.91881 0.00000 0.00000 -0.00003 -0.00003 -2.91884 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000122 0.001800 YES RMS Displacement 0.000034 0.001200 YES Predicted change in Energy=-1.553876D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3945 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0745 -DE/DX = 0.0 ! ! R3 R(1,14) 1.37 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0745 -DE/DX = 0.0 ! ! R5 R(2,11) 1.37 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0738 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0708 -DE/DX = 0.0 ! ! R8 R(5,8) 1.3759 -DE/DX = 0.0 ! ! R9 R(5,11) 2.2096 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0738 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0708 -DE/DX = 0.0 ! ! R12 R(8,14) 2.2096 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0708 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0743 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0743 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0708 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.2745 -DE/DX = 0.0 ! ! A2 A(2,1,14) 121.4713 -DE/DX = 0.0 ! ! A3 A(3,1,14) 118.9161 -DE/DX = 0.0 ! ! A4 A(1,2,4) 118.2737 -DE/DX = 0.0 ! ! A5 A(1,2,11) 121.4719 -DE/DX = 0.0 ! ! A6 A(4,2,11) 118.9157 -DE/DX = 0.0 ! ! A7 A(6,5,7) 115.168 -DE/DX = 0.0 ! ! A8 A(6,5,8) 119.7512 -DE/DX = 0.0 ! ! A9 A(6,5,11) 91.0186 -DE/DX = 0.0 ! ! A10 A(7,5,8) 119.9779 -DE/DX = 0.0 ! ! A11 A(7,5,11) 91.7597 -DE/DX = 0.0 ! ! A12 A(8,5,11) 109.1416 -DE/DX = 0.0 ! ! A13 A(5,8,9) 119.7509 -DE/DX = 0.0 ! ! A14 A(5,8,10) 119.9783 -DE/DX = 0.0 ! ! A15 A(5,8,14) 109.1414 -DE/DX = 0.0 ! ! A16 A(9,8,10) 115.1675 -DE/DX = 0.0 ! ! A17 A(9,8,14) 91.0193 -DE/DX = 0.0 ! ! A18 A(10,8,14) 91.76 -DE/DX = 0.0 ! ! A19 A(2,11,5) 101.5951 -DE/DX = 0.0 ! ! A20 A(2,11,12) 120.8232 -DE/DX = 0.0 ! ! A21 A(2,11,13) 119.9626 -DE/DX = 0.0 ! ! A22 A(5,11,12) 85.9049 -DE/DX = 0.0 ! ! A23 A(5,11,13) 103.4303 -DE/DX = 0.0 ! ! A24 A(12,11,13) 114.6526 -DE/DX = 0.0 ! ! A25 A(1,14,8) 101.596 -DE/DX = 0.0 ! ! A26 A(1,14,15) 119.9637 -DE/DX = 0.0 ! ! A27 A(1,14,16) 120.823 -DE/DX = 0.0 ! ! A28 A(8,14,15) 103.4293 -DE/DX = 0.0 ! ! A29 A(8,14,16) 85.9048 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.6516 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.002 -DE/DX = 0.0 ! ! D2 D(3,1,2,11) 166.6456 -DE/DX = 0.0 ! ! D3 D(14,1,2,4) -166.644 -DE/DX = 0.0 ! ! D4 D(14,1,2,11) -0.0004 -DE/DX = 0.0 ! ! D5 D(2,1,14,8) 58.7976 -DE/DX = 0.0 ! ! D6 D(2,1,14,15) 171.8741 -DE/DX = 0.0 ! ! D7 D(2,1,14,16) -33.3539 -DE/DX = 0.0 ! ! D8 D(3,1,14,8) -107.7651 -DE/DX = 0.0 ! ! D9 D(3,1,14,15) 5.3113 -DE/DX = 0.0 ! ! D10 D(3,1,14,16) 160.0834 -DE/DX = 0.0 ! ! D11 D(1,2,11,5) -58.7969 -DE/DX = 0.0 ! ! D12 D(1,2,11,12) 33.3541 -DE/DX = 0.0 ! ! D13 D(1,2,11,13) -171.8736 -DE/DX = 0.0 ! ! D14 D(4,2,11,5) 107.7633 -DE/DX = 0.0 ! ! D15 D(4,2,11,12) -160.0857 -DE/DX = 0.0 ! ! D16 D(4,2,11,13) -5.3134 -DE/DX = 0.0 ! ! D17 D(6,5,8,9) -0.0009 -DE/DX = 0.0 ! ! D18 D(6,5,8,10) 153.532 -DE/DX = 0.0 ! ! D19 D(6,5,8,14) -102.7143 -DE/DX = 0.0 ! ! D20 D(7,5,8,9) -153.5347 -DE/DX = 0.0 ! ! D21 D(7,5,8,10) -0.0019 -DE/DX = 0.0 ! ! D22 D(7,5,8,14) 103.7518 -DE/DX = 0.0 ! ! D23 D(11,5,8,9) 102.712 -DE/DX = 0.0 ! ! D24 D(11,5,8,10) -103.7552 -DE/DX = 0.0 ! ! D25 D(11,5,8,14) -0.0014 -DE/DX = 0.0 ! ! D26 D(6,5,11,2) 172.663 -DE/DX = 0.0 ! ! D27 D(6,5,11,12) 52.0183 -DE/DX = 0.0 ! ! D28 D(6,5,11,13) -62.3654 -DE/DX = 0.0 ! ! D29 D(7,5,11,2) -72.1174 -DE/DX = 0.0 ! ! D30 D(7,5,11,12) 167.2378 -DE/DX = 0.0 ! ! D31 D(7,5,11,13) 52.8542 -DE/DX = 0.0 ! ! D32 D(8,5,11,2) 50.5541 -DE/DX = 0.0 ! ! D33 D(8,5,11,12) -70.0907 -DE/DX = 0.0 ! ! D34 D(8,5,11,13) 175.5256 -DE/DX = 0.0 ! ! D35 D(5,8,14,1) -50.552 -DE/DX = 0.0 ! ! D36 D(5,8,14,15) -175.5248 -DE/DX = 0.0 ! ! D37 D(5,8,14,16) 70.0927 -DE/DX = 0.0 ! ! D38 D(9,8,14,1) -172.6609 -DE/DX = 0.0 ! ! D39 D(9,8,14,15) 62.3663 -DE/DX = 0.0 ! ! D40 D(9,8,14,16) -52.0162 -DE/DX = 0.0 ! ! D41 D(10,8,14,1) 72.12 -DE/DX = 0.0 ! ! D42 D(10,8,14,15) -52.8527 -DE/DX = 0.0 ! ! D43 D(10,8,14,16) -167.2353 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RHF|3-21G|C6H10|SG2613|30-Oct-2015 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||DA _TS_opt||0,1|C,0.2802911808,-0.0145378018,-0.3634843282|C,-0.193579206 6,1.2969327099,-0.3663476378|H,-0.4256949396,-0.8104841279,-0.21332553 09|H,-1.2454914796,1.4583420354,-0.2182444151|C,1.6781663332,1.9677456 941,1.639329848|H,2.359239251,2.7800397544,1.4681981774|H,0.7990533277 ,2.2201869397,2.1961374326|C,2.1457524551,0.6737423959,1.6421365257|H, 3.1889831666,0.4837915624,1.4731645639|H,1.6303202468,-0.0802009994,2. 2011476745|C,0.6591633595,2.3657578348,-0.2804495424|H,1.6352488167,2. 3255112624,-0.7188797906|H,0.2656262437,3.3572375287,-0.1531941332|C,1 .6191599559,-0.2910777212,-0.2746571698|H,1.9501227605,-1.3046039905,- 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 30 13:12:25 2015.