Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5568. 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 27-Jan-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\chair and boat Transit ion states\chairTS_guess_optfreqtoTSBerny.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; ------------------------------- ChairTS_guess_Opt+FreqtoTSBerny ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.56343 -2.38069 0.6725 H 2.59152 -2.39855 1.74597 H 2.54954 -3.32376 0.16252 C 2.54584 -1.18021 -0.02508 H 2.51769 -1.22377 -1.09947 C 2.5622 0.0728 0.57306 H 2.5474 0.97149 -0.01157 H 2.59023 0.1775 1.64156 C 0.40804 -2.64188 0.93693 H 0.40804 -2.70322 -0.1353 H 0.40804 -3.56352 1.48488 C 0.40804 -1.41413 1.58554 H 0.40804 -1.41413 2.66119 C 0.40804 -0.18638 0.93693 H 0.40804 0.73526 1.48488 H 0.40804 -0.12505 -0.1353 Add virtual bond connecting atoms C9 and C1 Dist= 4.13D+00. Add virtual bond connecting atoms C9 and H2 Dist= 4.42D+00. Add virtual bond connecting atoms H10 and C1 Dist= 4.39D+00. Add virtual bond connecting atoms H10 and H3 Dist= 4.25D+00. Add virtual bond connecting atoms C14 and C6 Dist= 4.16D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.074 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0722 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3885 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.1872 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.3243 calculate D2E/DX2 analytically ! ! R6 R(2,9) 2.3412 calculate D2E/DX2 analytically ! ! R7 R(3,10) 2.2494 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.0756 calculate D2E/DX2 analytically ! ! R9 R(4,6) 1.3885 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.0722 calculate D2E/DX2 analytically ! ! R11 R(6,8) 1.074 calculate D2E/DX2 analytically ! ! R12 R(6,14) 2.2 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.074 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.0722 calculate D2E/DX2 analytically ! ! R15 R(9,12) 1.3885 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0756 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.3885 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0722 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.074 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.4591 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.1212 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 111.6745 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 121.4197 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 86.5435 calculate D2E/DX2 analytically ! ! A6 A(4,1,9) 98.7138 calculate D2E/DX2 analytically ! ! A7 A(4,1,10) 86.194 calculate D2E/DX2 analytically ! ! A8 A(1,4,5) 117.8473 calculate D2E/DX2 analytically ! ! A9 A(1,4,6) 124.3054 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 117.8473 calculate D2E/DX2 analytically ! ! A11 A(4,6,7) 121.4197 calculate D2E/DX2 analytically ! ! A12 A(4,6,8) 121.1212 calculate D2E/DX2 analytically ! ! A13 A(4,6,14) 87.3289 calculate D2E/DX2 analytically ! ! A14 A(7,6,8) 117.4591 calculate D2E/DX2 analytically ! ! A15 A(7,6,14) 100.1024 calculate D2E/DX2 analytically ! ! A16 A(8,6,14) 82.6745 calculate D2E/DX2 analytically ! ! A17 A(1,9,11) 99.4642 calculate D2E/DX2 analytically ! ! A18 A(1,9,12) 87.1846 calculate D2E/DX2 analytically ! ! A19 A(2,9,10) 110.5445 calculate D2E/DX2 analytically ! ! A20 A(2,9,11) 84.9941 calculate D2E/DX2 analytically ! ! A21 A(2,9,12) 75.3262 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 117.4591 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 121.1212 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 121.4197 calculate D2E/DX2 analytically ! ! A25 A(3,10,9) 83.314 calculate D2E/DX2 analytically ! ! A26 A(9,12,13) 117.8473 calculate D2E/DX2 analytically ! ! A27 A(9,12,14) 124.3054 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 117.8473 calculate D2E/DX2 analytically ! ! A29 A(6,14,12) 100.4527 calculate D2E/DX2 analytically ! ! A30 A(6,14,15) 89.0407 calculate D2E/DX2 analytically ! ! A31 A(6,14,16) 80.1045 calculate D2E/DX2 analytically ! ! A32 A(12,14,15) 121.4197 calculate D2E/DX2 analytically ! ! A33 A(12,14,16) 121.1212 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 117.4591 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D5 D(9,1,4,5) -91.2693 calculate D2E/DX2 analytically ! ! D6 D(9,1,4,6) 88.7307 calculate D2E/DX2 analytically ! ! D7 D(10,1,4,5) -66.9076 calculate D2E/DX2 analytically ! ! D8 D(10,1,4,6) 113.0924 calculate D2E/DX2 analytically ! ! D9 D(3,1,9,11) 59.2753 calculate D2E/DX2 analytically ! ! D10 D(3,1,9,12) -179.3295 calculate D2E/DX2 analytically ! ! D11 D(4,1,9,11) -179.4532 calculate D2E/DX2 analytically ! ! D12 D(4,1,9,12) -58.058 calculate D2E/DX2 analytically ! ! D13 D(1,4,6,7) 180.0 calculate D2E/DX2 analytically ! ! D14 D(1,4,6,8) 0.0 calculate D2E/DX2 analytically ! ! D15 D(1,4,6,14) -79.7891 calculate D2E/DX2 analytically ! ! D16 D(5,4,6,7) 0.0 calculate D2E/DX2 analytically ! ! D17 D(5,4,6,8) 180.0 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,14) 100.2109 calculate D2E/DX2 analytically ! ! D19 D(4,6,14,12) 53.2167 calculate D2E/DX2 analytically ! ! D20 D(4,6,14,15) 175.0254 calculate D2E/DX2 analytically ! ! D21 D(4,6,14,16) -66.8711 calculate D2E/DX2 analytically ! ! D22 D(7,6,14,12) 174.6681 calculate D2E/DX2 analytically ! ! D23 D(7,6,14,15) -63.5231 calculate D2E/DX2 analytically ! ! D24 D(7,6,14,16) 54.5804 calculate D2E/DX2 analytically ! ! D25 D(8,6,14,12) -68.6314 calculate D2E/DX2 analytically ! ! D26 D(8,6,14,15) 53.1774 calculate D2E/DX2 analytically ! ! D27 D(8,6,14,16) 171.2809 calculate D2E/DX2 analytically ! ! D28 D(2,9,10,3) 21.7025 calculate D2E/DX2 analytically ! ! D29 D(11,9,10,3) -73.446 calculate D2E/DX2 analytically ! ! D30 D(12,9,10,3) 106.554 calculate D2E/DX2 analytically ! ! D31 D(1,9,12,13) -99.3738 calculate D2E/DX2 analytically ! ! D32 D(1,9,12,14) 80.6262 calculate D2E/DX2 analytically ! ! D33 D(2,9,12,13) -74.5937 calculate D2E/DX2 analytically ! ! D34 D(2,9,12,14) 105.4063 calculate D2E/DX2 analytically ! ! D35 D(10,9,12,13) 180.0 calculate D2E/DX2 analytically ! ! D36 D(10,9,12,14) 0.0 calculate D2E/DX2 analytically ! ! D37 D(11,9,12,13) 0.0 calculate D2E/DX2 analytically ! ! D38 D(11,9,12,14) 180.0 calculate D2E/DX2 analytically ! ! D39 D(9,12,14,6) -84.6782 calculate D2E/DX2 analytically ! ! D40 D(9,12,14,15) 180.0 calculate D2E/DX2 analytically ! ! D41 D(9,12,14,16) 0.0 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,6) 95.3218 calculate D2E/DX2 analytically ! ! D43 D(13,12,14,15) 0.0 calculate D2E/DX2 analytically ! ! D44 D(13,12,14,16) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 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 2.563425 -2.380687 0.672503 2 1 0 2.591519 -2.398549 1.745970 3 1 0 2.549544 -3.323761 0.162516 4 6 0 2.545838 -1.180213 -0.025078 5 1 0 2.517686 -1.223773 -1.099471 6 6 0 2.562202 0.072796 0.573061 7 1 0 2.547402 0.971489 -0.011574 8 1 0 2.590234 0.177502 1.641560 9 6 0 0.408037 -2.641882 0.936927 10 1 0 0.408037 -2.703217 -0.135303 11 1 0 0.408037 -3.563522 1.484875 12 6 0 0.408037 -1.414133 1.585542 13 1 0 0.408037 -1.414133 2.661186 14 6 0 0.408037 -0.186385 0.936927 15 1 0 0.408037 0.735255 1.484875 16 1 0 0.408037 -0.125050 -0.135303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073983 0.000000 3 H 1.072226 1.834422 0.000000 4 C 1.388549 2.150126 2.151745 0.000000 5 H 2.116704 3.079300 2.450220 1.075644 0.000000 6 C 2.455497 2.735712 3.421302 1.388549 2.116704 7 H 3.421302 3.801062 4.298778 2.151745 2.450220 8 H 2.735712 2.578166 3.801062 2.150126 3.079300 9 C 2.187200 2.341229 2.377125 2.762630 3.257080 10 H 2.324280 2.898207 2.249405 2.627144 2.751180 11 H 2.589353 2.488559 2.528274 3.539819 4.074787 12 C 2.532502 2.400501 3.202769 2.686821 3.419963 13 H 3.087845 2.564037 3.804744 3.441064 4.316178 14 C 3.087164 3.211824 3.876712 2.546241 3.110259 15 H 3.874887 3.828380 4.776013 3.243327 3.868754 16 H 3.222755 3.670910 3.860894 2.386569 2.566599 6 7 8 9 10 6 C 0.000000 7 H 1.072226 0.000000 8 H 1.073983 1.834422 0.000000 9 C 3.484580 4.304996 3.634201 0.000000 10 H 3.584473 4.253899 4.027129 1.073983 0.000000 11 H 4.323730 5.232836 4.333797 1.072226 1.834422 12 C 2.806511 3.580343 2.701560 1.388549 2.150126 13 H 3.348380 4.172736 2.887026 2.116704 3.079300 14 C 2.200000 2.610979 2.321832 2.455497 2.735712 15 H 2.431190 2.621459 2.257792 3.421302 3.801062 16 H 2.276258 2.407195 2.830330 2.735712 2.578166 11 12 13 14 15 11 H 0.000000 12 C 2.151745 0.000000 13 H 2.450220 1.075644 0.000000 14 C 3.421302 1.388549 2.116704 0.000000 15 H 4.298778 2.151745 2.450220 1.072226 0.000000 16 H 3.801062 2.150126 3.079300 1.073983 1.834422 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.112370 -1.501324 0.326305 2 1 0 -0.400610 -1.219757 1.321833 3 1 0 -0.678988 -2.275753 -0.152101 4 6 0 0.953953 -0.883864 -0.313825 5 1 0 1.197016 -1.207038 -1.310564 6 6 0 1.727141 0.123346 0.248115 7 1 0 2.541398 0.568515 -0.288985 8 1 0 1.530797 0.486076 1.239738 9 6 0 -1.705513 -0.136271 -0.292057 10 1 0 -1.458828 -0.489911 -1.275686 11 1 0 -2.535856 -0.597533 0.205372 12 6 0 -0.974821 0.879739 0.309508 13 1 0 -1.267764 1.193055 1.295930 14 6 0 0.109159 1.517890 -0.278554 15 1 0 0.641044 2.298366 0.229012 16 1 0 0.446500 1.246887 -1.261508 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7372958 3.8059505 2.4458950 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.9977622804 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 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=4724602. 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) = -231.568931810 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0016 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=4700921. 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= 5.82D-02 9.30D-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= 2.15D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.03D-05 8.04D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-07 6.86D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-09 5.40D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.11D-12 3.40D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-14 1.86D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 300 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 -- -11.17938 -11.17766 -11.16469 -11.16112 -11.15592 Alpha occ. eigenvalues -- -11.15552 -1.09928 -1.02919 -0.95330 -0.87280 Alpha occ. eigenvalues -- -0.76467 -0.75351 -0.65624 -0.64125 -0.61596 Alpha occ. eigenvalues -- -0.58207 -0.53920 -0.52193 -0.50565 -0.49918 Alpha occ. eigenvalues -- -0.47428 -0.30182 -0.27283 Alpha virt. eigenvalues -- 0.12899 0.19153 0.27064 0.27953 0.28445 Alpha virt. eigenvalues -- 0.29477 0.33024 0.34781 0.36612 0.37421 Alpha virt. eigenvalues -- 0.38598 0.39334 0.42156 0.52892 0.55511 Alpha virt. eigenvalues -- 0.58209 0.60207 0.87741 0.88971 0.93226 Alpha virt. eigenvalues -- 0.94426 0.97413 1.00747 1.02844 1.05479 Alpha virt. eigenvalues -- 1.06260 1.08504 1.13050 1.15590 1.19593 Alpha virt. eigenvalues -- 1.21768 1.29296 1.31360 1.31606 1.34656 Alpha virt. eigenvalues -- 1.36326 1.37023 1.41757 1.42270 1.43056 Alpha virt. eigenvalues -- 1.48777 1.56985 1.61803 1.64266 1.72527 Alpha virt. eigenvalues -- 1.76314 1.84383 2.11529 2.17356 2.27003 Alpha virt. eigenvalues -- 2.72914 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.388868 0.403214 0.393051 0.454013 -0.038052 -0.093592 2 H 0.403214 0.458689 -0.019965 -0.050653 0.001840 0.001671 3 H 0.393051 -0.019965 0.458001 -0.046801 -0.001276 0.002354 4 C 0.454013 -0.050653 -0.046801 5.337583 0.404646 0.450419 5 H -0.038052 0.001840 -0.001276 0.404646 0.453993 -0.039401 6 C -0.093592 0.001671 0.002354 0.450419 -0.039401 5.338901 7 H 0.002312 0.000009 -0.000044 -0.046936 -0.001215 0.390876 8 H 0.001818 0.001346 -0.000001 -0.049335 0.001808 0.398443 9 C 0.049914 -0.018432 -0.008662 -0.037402 0.000193 -0.007788 10 H -0.016629 0.001297 -0.001494 -0.004278 0.000624 0.000230 11 H -0.003524 -0.000288 -0.000503 0.000886 -0.000005 0.000009 12 C -0.072949 -0.009470 0.000742 -0.070316 0.000606 -0.033050 13 H 0.000236 0.000504 -0.000017 0.000529 0.000002 0.000262 14 C -0.027076 0.000872 0.000323 -0.070893 0.000375 0.041009 15 H 0.000310 -0.000010 -0.000001 0.000887 -0.000016 -0.006755 16 H 0.000836 0.000043 -0.000014 -0.011263 0.000481 -0.020575 7 8 9 10 11 12 1 C 0.002312 0.001818 0.049914 -0.016629 -0.003524 -0.072949 2 H 0.000009 0.001346 -0.018432 0.001297 -0.000288 -0.009470 3 H -0.000044 -0.000001 -0.008662 -0.001494 -0.000503 0.000742 4 C -0.046936 -0.049335 -0.037402 -0.004278 0.000886 -0.070316 5 H -0.001215 0.001808 0.000193 0.000624 -0.000005 0.000606 6 C 0.390876 0.398443 -0.007788 0.000230 0.000009 -0.033050 7 H 0.455181 -0.020475 0.000009 0.000000 0.000000 0.000801 8 H -0.020475 0.448247 0.000207 0.000014 0.000001 -0.003346 9 C 0.000009 0.000207 5.342954 0.398346 0.390220 0.442540 10 H 0.000000 0.000014 0.398346 0.450566 -0.020535 -0.049078 11 H 0.000000 0.000001 0.390220 -0.020535 0.453508 -0.046631 12 C 0.000801 -0.003346 0.442540 -0.049078 -0.046631 5.333535 13 H -0.000005 0.000428 -0.039784 0.001805 -0.001223 0.404958 14 C -0.003516 -0.014914 -0.093621 0.001839 0.002314 0.460762 15 H -0.000321 -0.001496 0.002359 0.000001 -0.000044 -0.046819 16 H -0.000501 0.001258 0.001797 0.001337 0.000008 -0.051248 13 14 15 16 1 C 0.000236 -0.027076 0.000310 0.000836 2 H 0.000504 0.000872 -0.000010 0.000043 3 H -0.000017 0.000323 -0.000001 -0.000014 4 C 0.000529 -0.070893 0.000887 -0.011263 5 H 0.000002 0.000375 -0.000016 0.000481 6 C 0.000262 0.041009 -0.006755 -0.020575 7 H -0.000005 -0.003516 -0.000321 -0.000501 8 H 0.000428 -0.014914 -0.001496 0.001258 9 C -0.039784 -0.093621 0.002359 0.001797 10 H 0.001805 0.001839 0.000001 0.001337 11 H -0.001223 0.002314 -0.000044 0.000008 12 C 0.404958 0.460762 -0.046819 -0.051248 13 H 0.453667 -0.037446 -0.001331 0.001837 14 C -0.037446 5.385447 0.393645 0.405686 15 H -0.001331 0.393645 0.459569 -0.020446 16 H 0.001837 0.405686 -0.020446 0.461885 Mulliken charges: 1 1 C -0.442749 2 H 0.229335 3 H 0.224306 4 C -0.261087 5 H 0.215396 6 C -0.423014 7 H 0.223825 8 H 0.235997 9 C -0.422850 10 H 0.235956 11 H 0.225806 12 C -0.261038 13 H 0.215577 14 C -0.444807 15 H 0.220467 16 H 0.228879 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010892 4 C -0.045691 6 C 0.036808 9 C 0.038912 12 C -0.045461 14 C 0.004539 APT charges: 1 1 C -0.834099 2 H 0.327390 3 H 0.490191 4 C -0.512116 5 H 0.474279 6 C -0.826133 7 H 0.545667 8 H 0.338480 9 C -0.816261 10 H 0.331676 11 H 0.546900 12 C -0.519033 13 H 0.480054 14 C -0.843295 15 H 0.496202 16 H 0.320100 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016518 4 C -0.037837 6 C 0.058013 9 C 0.062315 12 C -0.038980 14 C -0.026993 Electronic spatial extent (au): = 573.4242 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0382 Y= -0.0727 Z= 0.0133 Tot= 0.0832 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1058 YY= -41.9210 ZZ= -37.1694 XY= 5.6183 XZ= -2.1967 YZ= 2.8638 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2929 YY= -2.5223 ZZ= 2.2294 XY= 5.6183 XZ= -2.1967 YZ= 2.8638 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.3203 YYY= -0.1890 ZZZ= 0.1042 XYY= -0.1623 XXY= 0.0436 XXZ= -0.0072 XZZ= 0.1474 YZZ= -0.0931 YYZ= 0.2208 XYZ= -0.1007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -377.5866 YYYY= -328.3994 ZZZZ= -90.4957 XXXY= 24.8847 XXXZ= -13.8652 YYYX= 22.0966 YYYZ= 14.2252 ZZZX= -4.4293 ZZZY= 6.0748 XXYY= -120.4763 XXZZ= -78.2665 YYZZ= -68.5311 XXYZ= 3.7358 YYXZ= -2.7715 ZZXY= 2.6684 N-N= 2.309977622804D+02 E-N=-1.000169267171D+03 KE= 2.311907722144D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 80.305 5.471 66.811 0.043 1.593 46.564 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 -0.028603268 0.006653365 -0.004057019 2 1 0.021142978 -0.001536310 -0.005031505 3 1 0.014569056 0.000180789 -0.000042207 4 6 0.061513964 -0.003267204 0.002054265 5 1 -0.001286923 0.000257971 -0.000415763 6 6 -0.033328565 -0.029116826 0.004133433 7 1 0.003117342 -0.000102224 0.000101318 8 1 0.020334788 0.000641163 -0.004054292 9 6 0.038257800 0.025624071 -0.001440880 10 1 -0.020735650 -0.001010604 0.003570837 11 1 -0.004190248 0.000052271 -0.000123220 12 6 -0.058867883 0.010593431 -0.002576381 13 1 0.001208661 -0.000426338 0.000330574 14 6 0.023599649 -0.009749673 0.002439440 15 1 -0.012088812 -0.000303687 -0.000260764 16 1 -0.024642888 0.001509805 0.005372165 ------------------------------------------------------------------- Cartesian Forces: Max 0.061513964 RMS 0.017908755 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027146443 RMS 0.007939788 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.05645 0.00796 0.00881 0.01160 0.01384 Eigenvalues --- 0.01409 0.01943 0.02251 0.02401 0.02662 Eigenvalues --- 0.02804 0.03664 0.03795 0.04914 0.05538 Eigenvalues --- 0.06136 0.06264 0.06669 0.07157 0.07501 Eigenvalues --- 0.07742 0.09097 0.10011 0.12689 0.14481 Eigenvalues --- 0.14957 0.15118 0.17147 0.32014 0.32414 Eigenvalues --- 0.36870 0.37564 0.38840 0.39011 0.39695 Eigenvalues --- 0.39812 0.40302 0.40412 0.40469 0.43750 Eigenvalues --- 0.48993 0.53683 Eigenvectors required to have negative eigenvalues: R12 R4 D4 D30 D40 1 -0.51686 0.39957 -0.19789 -0.16335 -0.15595 D3 A3 D43 R3 R17 1 -0.15311 -0.14942 -0.14388 -0.14346 0.14156 RFO step: Lambda0=2.957425084D-04 Lambda=-4.32859946D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.802 Iteration 1 RMS(Cart)= 0.05561756 RMS(Int)= 0.00246030 Iteration 2 RMS(Cart)= 0.00174769 RMS(Int)= 0.00186424 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00186424 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00186424 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02953 -0.00562 0.00000 -0.00834 -0.00844 2.02110 R2 2.02621 -0.00422 0.00000 -0.00396 -0.00388 2.02233 R3 2.62398 -0.02176 0.00000 -0.02464 -0.02431 2.59966 R4 4.13321 0.00504 0.00000 -0.01526 -0.01399 4.11922 R5 4.39225 0.00275 0.00000 0.02783 0.02754 4.41979 R6 4.42428 0.00881 0.00000 0.08656 0.08641 4.51069 R7 4.25076 0.01172 0.00000 0.13615 0.13532 4.38608 R8 2.03267 0.00044 0.00000 -0.00041 -0.00041 2.03227 R9 2.62398 -0.01547 0.00000 -0.01795 -0.01798 2.60599 R10 2.02621 -0.00018 0.00000 0.00043 0.00043 2.02664 R11 2.02953 -0.00344 0.00000 -0.00481 -0.00481 2.02473 R12 4.15740 0.02715 0.00000 0.00452 0.00443 4.16183 R13 2.02953 -0.00296 0.00000 -0.00855 -0.00819 2.02135 R14 2.02621 -0.00011 0.00000 0.00112 0.00112 2.02734 R15 2.62398 -0.00673 0.00000 -0.01541 -0.01536 2.60862 R16 2.03267 0.00033 0.00000 0.00009 0.00009 2.03276 R17 2.62398 -0.01816 0.00000 -0.02079 -0.02111 2.60287 R18 2.02621 -0.00039 0.00000 0.00044 0.00044 2.02665 R19 2.02953 -0.00528 0.00000 -0.00495 -0.00495 2.02459 A1 2.05005 0.00248 0.00000 0.00540 0.00260 2.05265 A2 2.11396 -0.00016 0.00000 0.00131 -0.00157 2.11239 A3 1.94909 0.00215 0.00000 0.04978 0.04974 1.99883 A4 2.11917 -0.00232 0.00000 -0.00672 -0.00836 2.11082 A5 1.51047 0.00703 0.00000 0.06431 0.06492 1.57539 A6 1.72288 -0.00175 0.00000 -0.00572 -0.00542 1.71746 A7 1.50437 0.00031 0.00000 0.00219 0.00307 1.50743 A8 2.05682 0.00398 0.00000 0.01519 0.01438 2.07120 A9 2.16954 -0.00741 0.00000 -0.02381 -0.02594 2.14360 A10 2.05682 0.00343 0.00000 0.00862 0.00782 2.06464 A11 2.11917 -0.00366 0.00000 -0.00931 -0.01153 2.10764 A12 2.11396 0.00447 0.00000 0.01022 0.00097 2.11494 A13 1.52418 0.01437 0.00000 0.08683 0.08771 1.61189 A14 2.05005 -0.00082 0.00000 -0.00091 -0.00329 2.04676 A15 1.74712 -0.00579 0.00000 -0.01718 -0.01755 1.72956 A16 1.44294 0.00785 0.00000 0.08342 0.08331 1.52625 A17 1.73598 -0.00378 0.00000 -0.00874 -0.00895 1.72702 A18 1.52166 0.01445 0.00000 0.08889 0.08905 1.61070 A19 1.92937 -0.00276 0.00000 0.01321 0.01195 1.94131 A20 1.48343 -0.00216 0.00000 -0.00752 -0.00636 1.47707 A21 1.31469 0.01352 0.00000 0.09073 0.09022 1.40491 A22 2.05005 -0.00407 0.00000 -0.01321 -0.01483 2.03522 A23 2.11396 0.00715 0.00000 0.02399 0.02118 2.13514 A24 2.11917 -0.00308 0.00000 -0.01079 -0.01253 2.10664 A25 1.45410 0.00339 0.00000 -0.00749 -0.00709 1.44702 A26 2.05682 0.00055 0.00000 -0.00073 -0.00098 2.05585 A27 2.16954 -0.00196 0.00000 -0.00908 -0.01108 2.15846 A28 2.05682 0.00141 0.00000 0.00981 0.00948 2.06631 A29 1.75323 -0.01229 0.00000 -0.02360 -0.02321 1.73003 A30 1.55405 0.01713 0.00000 0.09366 0.09379 1.64785 A31 1.39809 0.01175 0.00000 0.09654 0.09665 1.49474 A32 2.11917 -0.00306 0.00000 -0.00974 -0.01206 2.10711 A33 2.11396 0.00209 0.00000 0.00151 -0.00157 2.11239 A34 2.05005 0.00097 0.00000 0.00823 -0.00199 2.04805 D1 3.14159 -0.00506 0.00000 -0.06473 -0.06483 3.07676 D2 0.00000 -0.01367 0.00000 -0.15936 -0.15933 -0.15933 D3 0.00000 0.00471 0.00000 0.06783 0.06810 0.06810 D4 3.14159 -0.00389 0.00000 -0.02679 -0.02639 3.11520 D5 -1.59295 -0.00215 0.00000 -0.00364 -0.00385 -1.59680 D6 1.54864 -0.01075 0.00000 -0.09827 -0.09835 1.45030 D7 -1.16776 -0.00235 0.00000 -0.00424 -0.00423 -1.17199 D8 1.97384 -0.01096 0.00000 -0.09886 -0.09872 1.87511 D9 1.03455 0.00080 0.00000 0.00133 0.00177 1.03632 D10 -3.12989 -0.00010 0.00000 0.00469 0.00485 -3.12505 D11 -3.13205 -0.00058 0.00000 0.00358 0.00331 -3.12873 D12 -1.01330 -0.00148 0.00000 0.00694 0.00639 -1.00691 D13 3.14159 -0.00079 0.00000 0.00429 0.00407 -3.13752 D14 0.00000 0.01848 0.00000 0.18743 0.18700 0.18700 D15 -1.39258 0.00099 0.00000 0.03672 0.03600 -1.35658 D16 0.00000 -0.00940 0.00000 -0.09033 -0.09009 -0.09009 D17 3.14159 0.00987 0.00000 0.09280 0.09284 -3.04875 D18 1.74901 -0.00762 0.00000 -0.05791 -0.05815 1.69086 D19 0.92881 0.00413 0.00000 0.01223 0.01339 0.94219 D20 3.05477 0.00338 0.00000 0.01941 0.01854 3.07331 D21 -1.16712 -0.00049 0.00000 -0.00237 0.00172 -1.16540 D22 3.04853 0.00269 0.00000 0.01749 0.01712 3.06566 D23 -1.10869 0.00194 0.00000 0.02466 0.02228 -1.08641 D24 0.95261 -0.00193 0.00000 0.00288 0.00546 0.95807 D25 -1.19784 0.00323 0.00000 0.02873 0.02613 -1.17171 D26 0.92812 0.00248 0.00000 0.03591 0.03128 0.95940 D27 2.98941 -0.00139 0.00000 0.01413 0.01446 3.00388 D28 0.37878 -0.00508 0.00000 -0.02612 -0.02636 0.35242 D29 -1.28187 0.00077 0.00000 -0.01881 -0.01890 -1.30078 D30 1.85972 0.01203 0.00000 0.09910 0.09974 1.95946 D31 -1.73440 0.00558 0.00000 0.03374 0.03389 -1.70051 D32 1.40719 -0.00112 0.00000 -0.04502 -0.04450 1.36269 D33 -1.30191 0.00161 0.00000 0.01788 0.01902 -1.28289 D34 1.83969 -0.00508 0.00000 -0.06088 -0.05937 1.78031 D35 3.14159 -0.00189 0.00000 -0.04536 -0.04683 3.09476 D36 0.00000 -0.00859 0.00000 -0.12412 -0.12523 -0.12523 D37 0.00000 0.00982 0.00000 0.07725 0.07656 0.07656 D38 3.14159 0.00312 0.00000 -0.00151 -0.00184 3.13976 D39 -1.47791 0.01274 0.00000 0.08935 0.08901 -1.38891 D40 3.14159 0.00073 0.00000 -0.00548 -0.00536 3.13624 D41 0.00000 0.01958 0.00000 0.18910 0.18869 0.18869 D42 1.66368 0.00604 0.00000 0.01059 0.01017 1.67385 D43 0.00000 -0.00597 0.00000 -0.08424 -0.08419 -0.08419 D44 3.14159 0.01288 0.00000 0.11034 0.10986 -3.03174 Item Value Threshold Converged? Maximum Force 0.027146 0.000450 NO RMS Force 0.007940 0.000300 NO Maximum Displacement 0.242646 0.001800 NO RMS Displacement 0.055356 0.001200 NO Predicted change in Energy=-2.718417D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.589900 -2.400825 0.657268 2 1 0 2.684597 -2.417732 1.722451 3 1 0 2.610181 -3.338904 0.142621 4 6 0 2.598264 -1.213025 -0.036678 5 1 0 2.561445 -1.242865 -1.111062 6 6 0 2.542417 0.016455 0.585407 7 1 0 2.547198 0.922322 0.011357 8 1 0 2.660102 0.107047 1.646503 9 6 0 0.436645 -2.590278 0.938553 10 1 0 0.403402 -2.672349 -0.127425 11 1 0 0.420808 -3.509202 1.491972 12 6 0 0.358824 -1.374808 1.588277 13 1 0 0.355071 -1.380436 2.663947 14 6 0 0.375924 -0.159776 0.939763 15 1 0 0.307733 0.757099 1.491903 16 1 0 0.279634 -0.100986 -0.125646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069518 0.000000 3 H 1.070170 1.830290 0.000000 4 C 1.375682 2.133848 2.133460 0.000000 5 H 2.113924 3.069898 2.442843 1.075429 0.000000 6 C 2.418814 2.690418 3.385127 1.379032 2.112878 7 H 3.385607 3.755353 4.263713 2.136498 2.438865 8 H 2.696838 2.526039 3.760150 2.139980 3.071833 9 C 2.179799 2.386956 2.432737 2.742353 3.245184 10 H 2.338854 2.948003 2.321011 2.637286 2.769136 11 H 2.574915 2.523720 2.577421 3.514329 4.061329 12 C 2.626250 2.552432 3.319067 2.771596 3.486457 13 H 3.172131 2.718287 3.908734 3.514729 4.374666 14 C 3.162878 3.322790 3.966636 2.646048 3.186765 15 H 3.984644 3.972680 4.888668 3.385924 3.981771 16 H 3.352543 3.816624 3.998441 2.573051 2.735250 6 7 8 9 10 6 C 0.000000 7 H 1.072451 0.000000 8 H 1.071439 1.830607 0.000000 9 C 3.369576 4.201486 3.566583 0.000000 10 H 3.509014 4.187694 3.995567 1.069650 0.000000 11 H 4.213470 5.133435 4.256239 1.072821 1.822930 12 C 2.776587 3.542946 2.737730 1.380421 2.151566 13 H 3.325073 4.140573 2.925913 2.108875 3.076221 14 C 2.202343 2.597557 2.405857 2.431261 2.729958 15 H 2.522717 2.689706 2.445426 3.395254 3.793744 16 H 2.374778 2.491541 2.974965 2.711779 2.574341 11 12 13 14 15 11 H 0.000000 12 C 2.137464 0.000000 13 H 2.430944 1.075691 0.000000 14 C 3.394938 1.377377 2.112642 0.000000 15 H 4.267799 2.134696 2.438234 1.072459 0.000000 16 H 3.775255 2.136920 3.069936 1.071366 1.831274 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.276623 -1.520169 0.302890 2 1 0 -0.015375 -1.366484 1.320233 3 1 0 -0.051470 -2.418730 -0.176909 4 6 0 1.166931 -0.672863 -0.315112 5 1 0 1.480665 -0.897026 -1.319038 6 6 0 1.592004 0.509128 0.254043 7 1 0 2.284715 1.147041 -0.259154 8 1 0 1.378031 0.740060 1.278186 9 6 0 -1.571048 -0.521823 -0.281013 10 1 0 -1.286067 -0.789747 -1.276580 11 1 0 -2.272519 -1.169186 0.208685 12 6 0 -1.179724 0.665293 0.304808 13 1 0 -1.544454 0.880802 1.293563 14 6 0 -0.282917 1.540110 -0.267555 15 1 0 -0.015683 2.453029 0.227755 16 1 0 0.030942 1.422186 -1.285107 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6004608 3.8559886 2.4258362 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5715577643 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\chair and boat Transition states\chairTS_guess_optfreqtoTSBerny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992516 -0.005302 0.000881 -0.121996 Ang= -14.03 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=4724601. 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) = -231.596217293 A.U. after 13 cycles NFock= 13 Conv=0.25D-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 -0.025730817 -0.001830511 -0.001279176 2 1 0.014707709 -0.001594707 -0.001291178 3 1 0.010791304 -0.001961503 0.000354934 4 6 0.039307188 0.001614705 -0.000375934 5 1 -0.001253726 -0.000240983 -0.000127858 6 6 -0.027478433 -0.012110308 0.001898955 7 1 0.002455952 0.000820485 0.001048267 8 1 0.012185961 0.000970128 -0.002270679 9 6 0.031442874 0.011785885 0.001049706 10 1 -0.017363528 0.000531668 0.000519182 11 1 -0.003199345 -0.000397515 -0.000467547 12 6 -0.039815907 0.001062321 -0.000359858 13 1 0.001264488 0.000194158 0.000121806 14 6 0.023053702 -0.000234464 -0.000564682 15 1 -0.006362283 0.000308051 -0.001104818 16 1 -0.014005139 0.001082591 0.002848880 ------------------------------------------------------------------- Cartesian Forces: Max 0.039815907 RMS 0.012444713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011868151 RMS 0.003902186 Search for a saddle point. Step number 2 out of a maximum of 100 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 --- -0.05614 0.00834 0.01008 0.01268 0.01397 Eigenvalues --- 0.01458 0.01939 0.02242 0.02388 0.02655 Eigenvalues --- 0.02808 0.03650 0.03780 0.04910 0.05525 Eigenvalues --- 0.06128 0.06258 0.06648 0.07130 0.07462 Eigenvalues --- 0.07714 0.09068 0.09644 0.12565 0.14386 Eigenvalues --- 0.14859 0.15024 0.17037 0.31994 0.32389 Eigenvalues --- 0.36832 0.37545 0.38831 0.39011 0.39692 Eigenvalues --- 0.39812 0.40302 0.40411 0.40469 0.43672 Eigenvalues --- 0.48991 0.53734 Eigenvectors required to have negative eigenvalues: R12 R4 D4 D30 D3 1 -0.51405 0.40376 -0.19703 -0.16763 -0.15445 A3 D40 D1 R3 A19 1 -0.15390 -0.15353 0.14084 -0.14045 -0.13995 RFO step: Lambda0=5.836310026D-05 Lambda=-2.31277065D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.797 Iteration 1 RMS(Cart)= 0.03860440 RMS(Int)= 0.00218444 Iteration 2 RMS(Cart)= 0.00153791 RMS(Int)= 0.00163006 Iteration 3 RMS(Cart)= 0.00000114 RMS(Int)= 0.00163006 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00163006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02110 -0.00138 0.00000 0.00021 0.00045 2.02154 R2 2.02233 -0.00092 0.00000 0.00101 0.00137 2.02370 R3 2.59966 -0.00407 0.00000 0.00135 0.00168 2.60134 R4 4.11922 0.00039 0.00000 -0.07184 -0.07145 4.04778 R5 4.41979 0.00157 0.00000 0.02999 0.03058 4.45037 R6 4.51069 0.00542 0.00000 0.06071 0.06034 4.57104 R7 4.38608 0.00811 0.00000 0.15652 0.15577 4.54185 R8 2.03227 0.00018 0.00000 -0.00055 -0.00055 2.03172 R9 2.60599 -0.00316 0.00000 0.00166 0.00175 2.60775 R10 2.02664 0.00014 0.00000 0.00096 0.00096 2.02760 R11 2.02473 -0.00083 0.00000 -0.00011 -0.00011 2.02461 R12 4.16183 0.00940 0.00000 -0.07641 -0.07655 4.08528 R13 2.02135 -0.00066 0.00000 -0.00260 -0.00251 2.01883 R14 2.02734 0.00015 0.00000 0.00081 0.00081 2.02815 R15 2.60862 -0.00075 0.00000 -0.00254 -0.00263 2.60598 R16 2.03276 0.00012 0.00000 -0.00061 -0.00061 2.03215 R17 2.60287 -0.00316 0.00000 0.00259 0.00226 2.60512 R18 2.02665 0.00010 0.00000 0.00111 0.00111 2.02776 R19 2.02459 -0.00151 0.00000 0.00017 0.00017 2.02476 A1 2.05265 0.00031 0.00000 -0.00378 -0.00827 2.04438 A2 2.11239 -0.00027 0.00000 -0.00793 -0.01250 2.09989 A3 1.99883 0.00265 0.00000 0.06587 0.06581 2.06464 A4 2.11082 -0.00094 0.00000 -0.00677 -0.00952 2.10129 A5 1.57539 0.00445 0.00000 0.06700 0.06738 1.64276 A6 1.71746 -0.00046 0.00000 0.00860 0.00882 1.72629 A7 1.50743 0.00041 0.00000 0.00780 0.00920 1.51664 A8 2.07120 0.00100 0.00000 0.00477 0.00405 2.07525 A9 2.14360 -0.00260 0.00000 -0.01699 -0.01959 2.12401 A10 2.06464 0.00114 0.00000 0.00442 0.00360 2.06824 A11 2.10764 -0.00135 0.00000 -0.00660 -0.00872 2.09892 A12 2.11494 0.00054 0.00000 -0.01020 -0.01740 2.09754 A13 1.61189 0.00680 0.00000 0.07094 0.07158 1.68347 A14 2.04676 -0.00092 0.00000 -0.00884 -0.01147 2.03529 A15 1.72956 -0.00205 0.00000 -0.00418 -0.00450 1.72506 A16 1.52625 0.00491 0.00000 0.07553 0.07622 1.60247 A17 1.72702 -0.00134 0.00000 0.00014 -0.00064 1.72639 A18 1.61070 0.00749 0.00000 0.07346 0.07426 1.68497 A19 1.94131 -0.00018 0.00000 0.04530 0.04508 1.98639 A20 1.47707 -0.00079 0.00000 0.00253 0.00321 1.48028 A21 1.40491 0.00737 0.00000 0.07415 0.07428 1.47918 A22 2.03522 -0.00190 0.00000 -0.00568 -0.00848 2.02673 A23 2.13514 0.00211 0.00000 -0.00486 -0.00924 2.12590 A24 2.10664 -0.00105 0.00000 -0.00462 -0.00681 2.09983 A25 1.44702 0.00048 0.00000 -0.04319 -0.04310 1.40391 A26 2.05585 0.00023 0.00000 0.00385 0.00359 2.05944 A27 2.15846 -0.00095 0.00000 -0.01649 -0.01941 2.13905 A28 2.06631 0.00042 0.00000 0.00673 0.00646 2.07277 A29 1.73003 -0.00425 0.00000 0.00143 0.00212 1.73214 A30 1.64785 0.00779 0.00000 0.06419 0.06409 1.71193 A31 1.49474 0.00647 0.00000 0.08675 0.08661 1.58135 A32 2.10711 -0.00118 0.00000 -0.00800 -0.01034 2.09677 A33 2.11239 0.00043 0.00000 -0.01074 -0.01453 2.09786 A34 2.04805 -0.00110 0.00000 -0.00986 -0.01669 2.03136 D1 3.07676 -0.00410 0.00000 -0.08081 -0.08067 2.99608 D2 -0.15933 -0.00979 0.00000 -0.17887 -0.17841 -0.33774 D3 0.06810 0.00397 0.00000 0.08615 0.08593 0.15403 D4 3.11520 -0.00172 0.00000 -0.01190 -0.01181 3.10339 D5 -1.59680 -0.00082 0.00000 0.00292 0.00278 -1.59402 D6 1.45030 -0.00651 0.00000 -0.09513 -0.09496 1.35534 D7 -1.17199 -0.00074 0.00000 0.00071 0.00043 -1.17156 D8 1.87511 -0.00643 0.00000 -0.09734 -0.09731 1.77781 D9 1.03632 0.00012 0.00000 -0.00690 -0.00618 1.03014 D10 -3.12505 0.00042 0.00000 0.00378 0.00400 -3.12105 D11 -3.12873 -0.00010 0.00000 -0.00117 -0.00107 -3.12981 D12 -1.00691 0.00020 0.00000 0.00951 0.00910 -0.99781 D13 -3.13752 0.00000 0.00000 0.01046 0.01048 -3.12704 D14 0.18700 0.01143 0.00000 0.17913 0.17796 0.36496 D15 -1.35658 0.00156 0.00000 0.04822 0.04789 -1.30869 D16 -0.09009 -0.00567 0.00000 -0.08722 -0.08685 -0.17694 D17 -3.04875 0.00575 0.00000 0.08144 0.08064 -2.96811 D18 1.69086 -0.00411 0.00000 -0.04946 -0.04943 1.64142 D19 0.94219 0.00159 0.00000 0.01153 0.01207 0.95426 D20 3.07331 0.00141 0.00000 0.01884 0.01851 3.09182 D21 -1.16540 0.00026 0.00000 0.01012 0.01209 -1.15331 D22 3.06566 0.00136 0.00000 0.01930 0.01896 3.08462 D23 -1.08641 0.00118 0.00000 0.02661 0.02540 -1.06101 D24 0.95807 0.00003 0.00000 0.01789 0.01899 0.97705 D25 -1.17171 0.00113 0.00000 0.02207 0.02026 -1.15145 D26 0.95940 0.00095 0.00000 0.02938 0.02670 0.98610 D27 3.00388 -0.00020 0.00000 0.02067 0.02029 3.02416 D28 0.35242 -0.00234 0.00000 -0.01102 -0.01163 0.34079 D29 -1.30078 -0.00048 0.00000 -0.03583 -0.03580 -1.33658 D30 1.95946 0.00765 0.00000 0.10923 0.10877 2.06823 D31 -1.70051 0.00285 0.00000 0.03441 0.03463 -1.66588 D32 1.36269 -0.00178 0.00000 -0.05503 -0.05455 1.30814 D33 -1.28289 0.00160 0.00000 0.02687 0.02686 -1.25602 D34 1.78031 -0.00303 0.00000 -0.06256 -0.06232 1.71799 D35 3.09476 -0.00279 0.00000 -0.07195 -0.07194 3.02282 D36 -0.12523 -0.00742 0.00000 -0.16139 -0.16113 -0.28635 D37 0.07656 0.00571 0.00000 0.07899 0.07868 0.15524 D38 3.13976 0.00108 0.00000 -0.01045 -0.01050 3.12925 D39 -1.38891 0.00673 0.00000 0.07899 0.07901 -1.30990 D40 3.13624 0.00044 0.00000 0.00353 0.00397 3.14021 D41 0.18869 0.01187 0.00000 0.18031 0.17951 0.36820 D42 1.67385 0.00207 0.00000 -0.01108 -0.01096 1.66289 D43 -0.08419 -0.00423 0.00000 -0.08653 -0.08600 -0.17019 D44 -3.03174 0.00720 0.00000 0.09025 0.08954 -2.94219 Item Value Threshold Converged? Maximum Force 0.011868 0.000450 NO RMS Force 0.003902 0.000300 NO Maximum Displacement 0.158881 0.001800 NO RMS Displacement 0.038498 0.001200 NO Predicted change in Energy=-1.480395D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.589130 -2.422125 0.651515 2 1 0 2.761932 -2.439785 1.707072 3 1 0 2.655273 -3.355167 0.130097 4 6 0 2.634989 -1.232888 -0.040264 5 1 0 2.593352 -1.254588 -1.114377 6 6 0 2.507577 -0.016700 0.599223 7 1 0 2.533414 0.895890 0.035526 8 1 0 2.702249 0.062426 1.649791 9 6 0 0.470908 -2.556663 0.939891 10 1 0 0.374938 -2.638527 -0.120956 11 1 0 0.436108 -3.477555 1.489988 12 6 0 0.324209 -1.350442 1.591986 13 1 0 0.322175 -1.354915 2.667345 14 6 0 0.375364 -0.140219 0.933805 15 1 0 0.254970 0.775565 1.479950 16 1 0 0.195558 -0.092570 -0.121380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069754 0.000000 3 H 1.070896 1.826513 0.000000 4 C 1.376571 2.127417 2.129203 0.000000 5 H 2.116964 3.064913 2.442331 1.075139 0.000000 6 C 2.407375 2.676447 3.374500 1.379960 2.115691 7 H 3.375169 3.738050 4.253854 2.132546 2.439349 8 H 2.679990 2.503579 3.740537 2.130411 3.063823 9 C 2.141990 2.418888 2.462685 2.719619 3.228030 10 H 2.355035 3.013126 2.403441 2.662736 2.797058 11 H 2.540172 2.556081 2.605566 3.495037 4.046975 12 C 2.676351 2.672528 3.404393 2.831565 3.533072 13 H 3.215834 2.837514 3.985220 3.563025 4.412452 14 C 3.191793 3.403184 4.022415 2.692330 3.218127 15 H 4.044729 4.083494 4.964524 3.465462 4.039813 16 H 3.428321 3.929241 4.093651 2.694017 2.843545 6 7 8 9 10 6 C 0.000000 7 H 1.072959 0.000000 8 H 1.071379 1.824560 0.000000 9 C 3.273451 4.122126 3.513185 0.000000 10 H 3.455544 4.144347 3.980838 1.068320 0.000000 11 H 4.130613 5.063712 4.206234 1.073248 1.817375 12 C 2.744365 3.514138 2.766697 1.379028 2.143807 13 H 3.293012 4.108792 2.951106 2.109601 3.070027 14 C 2.161836 2.556875 2.442969 2.418340 2.711838 15 H 2.545113 2.700398 2.554719 3.382608 3.772707 16 H 2.422902 2.543078 3.073203 2.697011 2.552269 11 12 13 14 15 11 H 0.000000 12 C 2.132495 0.000000 13 H 2.429969 1.075370 0.000000 14 C 3.383910 1.378572 2.117422 0.000000 15 H 4.256988 2.130083 2.439952 1.073047 0.000000 16 H 3.756661 2.129418 3.063745 1.071456 1.822484 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.708005 -1.394948 0.283719 2 1 0 0.457631 -1.365013 1.323330 3 1 0 0.702779 -2.354121 -0.192492 4 6 0 1.341120 -0.326235 -0.309548 5 1 0 1.703352 -0.430439 -1.316450 6 6 0 1.326694 0.931429 0.258222 7 1 0 1.816655 1.751129 -0.230933 8 1 0 1.124515 1.048034 1.303870 9 6 0 -1.309006 -0.935962 -0.272266 10 1 0 -1.016545 -1.082323 -1.289297 11 1 0 -1.804070 -1.762447 0.200699 12 6 0 -1.348001 0.318366 0.299449 13 1 0 -1.756573 0.409155 1.290028 14 6 0 -0.717026 1.408773 -0.260321 15 1 0 -0.773851 2.367966 0.217328 16 1 0 -0.464612 1.409522 -1.301620 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5777694 3.8816489 2.4258164 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5309680601 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\chair and boat Transition states\chairTS_guess_optfreqtoTSBerny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.989117 -0.003467 0.001270 -0.147082 Ang= -16.92 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=4724575. 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) = -231.610719007 A.U. after 12 cycles NFock= 12 Conv=0.83D-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 -0.017268747 -0.001158559 -0.001113851 2 1 0.008207681 -0.001804262 -0.000393311 3 1 0.006854947 -0.002059678 0.000725441 4 6 0.022018484 0.001983014 0.000405145 5 1 -0.001088416 -0.000421795 -0.000178015 6 6 -0.018709673 -0.005371493 0.000237785 7 1 0.001894693 0.001054081 0.001080456 8 1 0.005831044 0.001585446 -0.001016563 9 6 0.022105348 0.005214531 0.001966108 10 1 -0.012493071 0.000161191 -0.000655241 11 1 -0.002410797 -0.000652098 -0.000563551 12 6 -0.023635182 -0.001502829 -0.000480854 13 1 0.001227776 0.000553069 0.000139687 14 6 0.016664454 0.000662131 -0.000608411 15 1 -0.002620291 0.000703355 -0.000883864 16 1 -0.006578252 0.001053896 0.001339039 ------------------------------------------------------------------- Cartesian Forces: Max 0.023635182 RMS 0.007792325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006039223 RMS 0.001952406 Search for a saddle point. Step number 3 out of a maximum of 100 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 --- -0.05580 0.00835 0.01052 0.01329 0.01395 Eigenvalues --- 0.01549 0.01951 0.02193 0.02365 0.02650 Eigenvalues --- 0.02795 0.03615 0.03745 0.04893 0.05494 Eigenvalues --- 0.06118 0.06245 0.06588 0.07072 0.07388 Eigenvalues --- 0.07640 0.08989 0.09538 0.12428 0.14248 Eigenvalues --- 0.14600 0.14795 0.16820 0.31916 0.32319 Eigenvalues --- 0.36714 0.37462 0.38810 0.39009 0.39691 Eigenvalues --- 0.39811 0.40301 0.40408 0.40473 0.43520 Eigenvalues --- 0.48977 0.53819 Eigenvectors required to have negative eigenvalues: R12 R4 D4 D30 A3 1 0.51602 -0.40710 0.19421 0.16539 0.15591 D3 D40 R15 A19 R9 1 0.15117 0.15070 0.13990 0.13949 -0.13864 RFO step: Lambda0=1.762215820D-06 Lambda=-1.10698532D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.842 Iteration 1 RMS(Cart)= 0.02686119 RMS(Int)= 0.00181973 Iteration 2 RMS(Cart)= 0.00129403 RMS(Int)= 0.00125643 Iteration 3 RMS(Cart)= 0.00000138 RMS(Int)= 0.00125643 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00125643 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02154 0.00011 0.00000 0.00323 0.00322 2.02476 R2 2.02370 0.00035 0.00000 0.00391 0.00422 2.02792 R3 2.60134 0.00051 0.00000 0.00746 0.00752 2.60886 R4 4.04778 -0.00125 0.00000 -0.09390 -0.09406 3.95372 R5 4.45037 0.00130 0.00000 0.04727 0.04783 4.49820 R6 4.57104 0.00235 0.00000 0.01981 0.01981 4.59084 R7 4.54185 0.00493 0.00000 0.15905 0.15863 4.70047 R8 2.03172 0.00023 0.00000 0.00027 0.00027 2.03199 R9 2.60775 0.00039 0.00000 0.00836 0.00847 2.61622 R10 2.02760 0.00037 0.00000 0.00240 0.00240 2.03000 R11 2.02461 0.00018 0.00000 0.00200 0.00200 2.02661 R12 4.08528 0.00074 0.00000 -0.11663 -0.11683 3.96845 R13 2.01883 0.00055 0.00000 0.00256 0.00267 2.02150 R14 2.02815 0.00035 0.00000 0.00132 0.00132 2.02946 R15 2.60598 0.00100 0.00000 0.00302 0.00291 2.60889 R16 2.03215 0.00014 0.00000 -0.00032 -0.00032 2.03184 R17 2.60512 0.00099 0.00000 0.01039 0.01033 2.61545 R18 2.02776 0.00044 0.00000 0.00248 0.00248 2.03025 R19 2.02476 -0.00017 0.00000 0.00196 0.00196 2.02671 A1 2.04438 -0.00099 0.00000 -0.02059 -0.02435 2.02003 A2 2.09989 -0.00001 0.00000 -0.01086 -0.01477 2.08511 A3 2.06464 0.00186 0.00000 0.05382 0.05340 2.11803 A4 2.10129 -0.00031 0.00000 -0.00750 -0.00987 2.09142 A5 1.64276 0.00234 0.00000 0.05848 0.05847 1.70123 A6 1.72629 0.00024 0.00000 0.01782 0.01773 1.74401 A7 1.51664 0.00060 0.00000 0.01759 0.01913 1.53577 A8 2.07525 -0.00024 0.00000 -0.00260 -0.00310 2.07216 A9 2.12401 -0.00051 0.00000 -0.01178 -0.01410 2.10992 A10 2.06824 0.00021 0.00000 -0.00008 -0.00068 2.06756 A11 2.09892 -0.00042 0.00000 -0.00897 -0.01063 2.08829 A12 2.09754 -0.00017 0.00000 -0.00861 -0.01266 2.08488 A13 1.68347 0.00280 0.00000 0.05495 0.05512 1.73859 A14 2.03529 -0.00109 0.00000 -0.02218 -0.02406 2.01123 A15 1.72506 -0.00025 0.00000 0.00939 0.00924 1.73430 A16 1.60247 0.00235 0.00000 0.05174 0.05193 1.65441 A17 1.72639 -0.00009 0.00000 0.00859 0.00797 1.73436 A18 1.68497 0.00325 0.00000 0.05756 0.05853 1.74350 A19 1.98639 0.00087 0.00000 0.06856 0.06917 2.05556 A20 1.48028 -0.00010 0.00000 0.00839 0.00861 1.48889 A21 1.47918 0.00354 0.00000 0.06066 0.06122 1.54041 A22 2.02673 -0.00111 0.00000 -0.01144 -0.01533 2.01140 A23 2.12590 0.00000 0.00000 -0.02439 -0.02917 2.09672 A24 2.09983 -0.00008 0.00000 -0.00105 -0.00373 2.09610 A25 1.40391 -0.00075 0.00000 -0.06405 -0.06411 1.33980 A26 2.05944 0.00044 0.00000 0.00717 0.00650 2.06594 A27 2.13905 -0.00065 0.00000 -0.02077 -0.02344 2.11561 A28 2.07277 -0.00021 0.00000 0.00042 0.00000 2.07276 A29 1.73214 -0.00068 0.00000 0.01606 0.01688 1.74902 A30 1.71193 0.00260 0.00000 0.03322 0.03314 1.74507 A31 1.58135 0.00284 0.00000 0.06466 0.06435 1.64570 A32 2.09677 -0.00035 0.00000 -0.00806 -0.00946 2.08732 A33 2.09786 -0.00015 0.00000 -0.01162 -0.01437 2.08349 A34 2.03136 -0.00118 0.00000 -0.02101 -0.02398 2.00738 D1 2.99608 -0.00270 0.00000 -0.07443 -0.07406 2.92203 D2 -0.33774 -0.00595 0.00000 -0.16214 -0.16141 -0.49915 D3 0.15403 0.00255 0.00000 0.08026 0.07977 0.23380 D4 3.10339 -0.00070 0.00000 -0.00745 -0.00759 3.09580 D5 -1.59402 -0.00030 0.00000 0.00158 0.00172 -1.59230 D6 1.35534 -0.00355 0.00000 -0.08613 -0.08563 1.26971 D7 -1.17156 -0.00010 0.00000 -0.00186 -0.00226 -1.17382 D8 1.77781 -0.00335 0.00000 -0.08957 -0.08962 1.68819 D9 1.03014 -0.00025 0.00000 -0.00960 -0.00882 1.02132 D10 -3.12105 0.00048 0.00000 0.00613 0.00604 -3.11501 D11 -3.12981 0.00001 0.00000 -0.00072 0.00001 -3.12980 D12 -0.99781 0.00074 0.00000 0.01502 0.01486 -0.98294 D13 -3.12704 0.00008 0.00000 0.00714 0.00731 -3.11973 D14 0.36496 0.00582 0.00000 0.14234 0.14151 0.50647 D15 -1.30869 0.00144 0.00000 0.05055 0.05021 -1.25848 D16 -0.17694 -0.00320 0.00000 -0.08049 -0.08007 -0.25700 D17 -2.96811 0.00254 0.00000 0.05471 0.05412 -2.91399 D18 1.64142 -0.00185 0.00000 -0.03708 -0.03717 1.60425 D19 0.95426 0.00046 0.00000 0.01037 0.01047 0.96473 D20 3.09182 0.00064 0.00000 0.01569 0.01562 3.10744 D21 -1.15331 0.00013 0.00000 0.00781 0.00816 -1.14514 D22 3.08462 0.00067 0.00000 0.01721 0.01716 3.10178 D23 -1.06101 0.00086 0.00000 0.02253 0.02231 -1.03870 D24 0.97705 0.00034 0.00000 0.01464 0.01485 0.99190 D25 -1.15145 -0.00002 0.00000 0.00560 0.00474 -1.14671 D26 0.98610 0.00017 0.00000 0.01092 0.00990 0.99600 D27 3.02416 -0.00035 0.00000 0.00304 0.00244 3.02660 D28 0.34079 -0.00121 0.00000 -0.01063 -0.01132 0.32947 D29 -1.33658 -0.00102 0.00000 -0.05224 -0.05138 -1.38796 D30 2.06823 0.00398 0.00000 0.10255 0.10129 2.16951 D31 -1.66588 0.00120 0.00000 0.03454 0.03472 -1.63116 D32 1.30814 -0.00178 0.00000 -0.05704 -0.05674 1.25139 D33 -1.25602 0.00108 0.00000 0.03403 0.03382 -1.22221 D34 1.71799 -0.00190 0.00000 -0.05755 -0.05764 1.66035 D35 3.02282 -0.00223 0.00000 -0.08198 -0.08115 2.94167 D36 -0.28635 -0.00521 0.00000 -0.17356 -0.17261 -0.45896 D37 0.15524 0.00313 0.00000 0.08089 0.08088 0.23612 D38 3.12925 0.00015 0.00000 -0.01069 -0.01058 3.11868 D39 -1.30990 0.00313 0.00000 0.06371 0.06382 -1.24608 D40 3.14021 0.00057 0.00000 0.01607 0.01624 -3.12674 D41 0.36820 0.00604 0.00000 0.14700 0.14631 0.51452 D42 1.66289 0.00019 0.00000 -0.02795 -0.02740 1.63549 D43 -0.17019 -0.00237 0.00000 -0.07558 -0.07498 -0.24517 D44 -2.94219 0.00310 0.00000 0.05534 0.05509 -2.88710 Item Value Threshold Converged? Maximum Force 0.006039 0.000450 NO RMS Force 0.001952 0.000300 NO Maximum Displacement 0.102005 0.001800 NO RMS Displacement 0.026883 0.001200 NO Predicted change in Energy=-6.947199D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.575245 -2.437648 0.648188 2 1 0 2.815911 -2.465357 1.691901 3 1 0 2.686163 -3.364939 0.119571 4 6 0 2.660567 -1.242146 -0.036951 5 1 0 2.618898 -1.258089 -1.111306 6 6 0 2.467408 -0.035110 0.613001 7 1 0 2.518427 0.882279 0.056433 8 1 0 2.709858 0.047809 1.654377 9 6 0 0.506226 -2.537852 0.942275 10 1 0 0.325610 -2.614943 -0.109278 11 1 0 0.451384 -3.462690 1.485440 12 6 0 0.300969 -1.338589 1.594657 13 1 0 0.307941 -1.334147 2.669828 14 6 0 0.392674 -0.131860 0.923128 15 1 0 0.241461 0.786662 1.459506 16 1 0 0.153403 -0.091643 -0.121558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071458 0.000000 3 H 1.073130 1.816123 0.000000 4 C 1.380550 2.123512 2.128710 0.000000 5 H 2.118746 3.058476 2.440983 1.075281 0.000000 6 C 2.405214 2.681712 3.373291 1.384444 2.119402 7 H 3.372731 3.737635 4.250998 2.131222 2.440264 8 H 2.684777 2.515682 3.742064 2.127676 3.059844 9 C 2.092217 2.429370 2.472456 2.697948 3.212222 10 H 2.380346 3.077047 2.487383 2.709581 2.846802 11 H 2.502496 2.574546 2.620952 3.482668 4.037508 12 C 2.697419 2.757534 3.459932 2.870392 3.563918 13 H 3.231935 2.919912 4.035327 3.587473 4.432074 14 C 3.186827 3.450839 4.044576 2.701449 3.219221 15 H 4.062137 4.154206 5.000779 3.493926 4.054909 16 H 3.458550 4.001512 4.145780 2.759835 2.901528 6 7 8 9 10 6 C 0.000000 7 H 1.074231 0.000000 8 H 1.072437 1.812846 0.000000 9 C 3.196620 4.065829 3.471128 0.000000 10 H 3.429946 4.131159 3.985645 1.069732 0.000000 11 H 4.071094 5.019311 4.177660 1.073947 1.810419 12 C 2.712225 3.495069 2.780002 1.380567 2.129104 13 H 3.252895 4.077821 2.951295 2.114867 3.060094 14 C 2.100014 2.509674 2.436462 2.408747 2.689993 15 H 2.519269 2.676253 2.583962 3.374911 3.746877 16 H 2.428455 2.563892 3.115903 2.690756 2.529200 11 12 13 14 15 11 H 0.000000 12 C 2.132220 0.000000 13 H 2.440092 1.075202 0.000000 14 C 3.378472 1.384036 2.122177 0.000000 15 H 4.254614 2.130376 2.442771 1.074360 0.000000 16 H 3.746358 2.126510 3.059335 1.072491 1.810783 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977271 -1.227083 0.267719 2 1 0 0.792608 -1.271664 1.322202 3 1 0 1.221295 -2.160313 -0.202538 4 6 0 1.401738 -0.041410 -0.297903 5 1 0 1.778300 -0.054911 -1.305002 6 6 0 1.054008 1.176895 0.260220 7 1 0 1.378370 2.087779 -0.207813 8 1 0 0.879363 1.242515 1.316304 9 6 0 -1.045888 -1.175794 -0.262911 10 1 0 -0.810051 -1.240122 -1.304337 11 1 0 -1.369079 -2.093835 0.191082 12 6 0 -1.406208 0.035644 0.292566 13 1 0 -1.815767 0.040208 1.286698 14 6 0 -0.980382 1.232056 -0.257731 15 1 0 -1.265055 2.159487 0.203878 16 1 0 -0.793215 1.289010 -1.312227 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5929104 3.9237733 2.4405218 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8991598778 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\chair and boat Transition states\chairTS_guess_optfreqtoTSBerny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994298 -0.002081 0.001564 -0.106609 Ang= -12.24 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=4724548. 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) = -231.617437029 A.U. after 12 cycles NFock= 12 Conv=0.85D-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 -0.008011989 -0.000507629 -0.000942584 2 1 0.002575165 -0.001353716 0.000281541 3 1 0.003210334 -0.001153601 0.000524227 4 6 0.008859194 0.001619070 0.000675250 5 1 -0.000686396 -0.000213680 -0.000154557 6 6 -0.010059427 -0.001036445 -0.000785097 7 1 0.001026115 0.000697656 0.000541915 8 1 0.001929862 0.000881940 -0.000101414 9 6 0.010671585 0.000706872 0.000902164 10 1 -0.005969103 -0.000671336 -0.000953741 11 1 -0.001404239 -0.000490933 -0.000045846 12 6 -0.009925605 -0.000516858 -0.000190124 13 1 0.000999233 0.000445035 0.000186265 14 6 0.009304155 0.000424581 0.000249209 15 1 -0.000595329 0.000532502 -0.000341896 16 1 -0.001923553 0.000636541 0.000154687 ------------------------------------------------------------------- Cartesian Forces: Max 0.010671585 RMS 0.003603449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002795913 RMS 0.000891239 Search for a saddle point. Step number 4 out of a maximum of 100 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 --- -0.05531 0.00835 0.01088 0.01349 0.01377 Eigenvalues --- 0.01536 0.01963 0.02171 0.02346 0.02681 Eigenvalues --- 0.02763 0.03571 0.03702 0.04837 0.05435 Eigenvalues --- 0.06096 0.06228 0.06504 0.07008 0.07268 Eigenvalues --- 0.07506 0.08874 0.09524 0.12224 0.14013 Eigenvalues --- 0.14246 0.14422 0.16543 0.31768 0.32224 Eigenvalues --- 0.36543 0.37290 0.38786 0.39006 0.39690 Eigenvalues --- 0.39810 0.40300 0.40403 0.40474 0.43375 Eigenvalues --- 0.48953 0.53895 Eigenvectors required to have negative eigenvalues: R12 R4 D4 D30 A3 1 0.52204 -0.40711 0.19052 0.15822 0.15490 D40 D3 R15 R9 A19 1 0.14793 0.14446 0.14081 -0.13996 0.13836 RFO step: Lambda0=9.642555268D-06 Lambda=-3.19907645D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01842227 RMS(Int)= 0.00107661 Iteration 2 RMS(Cart)= 0.00075705 RMS(Int)= 0.00072997 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00072997 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02476 0.00070 0.00000 0.00378 0.00357 2.02833 R2 2.02792 0.00067 0.00000 0.00400 0.00404 2.03196 R3 2.60886 0.00200 0.00000 0.01226 0.01224 2.62110 R4 3.95372 -0.00123 0.00000 -0.09968 -0.09977 3.85395 R5 4.49820 0.00084 0.00000 0.03593 0.03558 4.53378 R6 4.59084 0.00024 0.00000 -0.03705 -0.03671 4.55413 R7 4.70047 0.00200 0.00000 0.11874 0.11874 4.81921 R8 2.03199 0.00018 0.00000 0.00070 0.00070 2.03269 R9 2.61622 0.00099 0.00000 0.00631 0.00624 2.62246 R10 2.03000 0.00036 0.00000 0.00264 0.00264 2.03265 R11 2.02661 0.00041 0.00000 0.00237 0.00237 2.02898 R12 3.96845 -0.00280 0.00000 -0.11964 -0.11968 3.84877 R13 2.02150 0.00106 0.00000 0.00713 0.00756 2.02906 R14 2.02946 0.00047 0.00000 0.00250 0.00250 2.03197 R15 2.60889 0.00200 0.00000 0.01082 0.01088 2.61978 R16 2.03184 0.00019 0.00000 0.00053 0.00053 2.03236 R17 2.61545 0.00147 0.00000 0.00761 0.00763 2.62308 R18 2.03025 0.00037 0.00000 0.00253 0.00253 2.03277 R19 2.02671 0.00030 0.00000 0.00238 0.00238 2.02909 A1 2.02003 -0.00116 0.00000 -0.02710 -0.02889 1.99114 A2 2.08511 0.00024 0.00000 -0.00666 -0.00853 2.07658 A3 2.11803 0.00065 0.00000 0.02462 0.02394 2.14197 A4 2.09142 0.00014 0.00000 -0.00979 -0.01139 2.08003 A5 1.70123 0.00086 0.00000 0.04844 0.04836 1.74960 A6 1.74401 0.00031 0.00000 0.02163 0.02142 1.76543 A7 1.53577 0.00059 0.00000 0.02765 0.02840 1.56418 A8 2.07216 -0.00043 0.00000 -0.00688 -0.00706 2.06510 A9 2.10992 0.00027 0.00000 -0.00661 -0.00793 2.10199 A10 2.06756 -0.00014 0.00000 -0.00186 -0.00218 2.06538 A11 2.08829 0.00005 0.00000 -0.00858 -0.00951 2.07878 A12 2.08488 -0.00028 0.00000 -0.00761 -0.00921 2.07567 A13 1.73859 0.00083 0.00000 0.03658 0.03654 1.77512 A14 2.01123 -0.00060 0.00000 -0.02127 -0.02218 1.98905 A15 1.73430 0.00036 0.00000 0.01658 0.01649 1.75080 A16 1.65441 0.00055 0.00000 0.02625 0.02644 1.68084 A17 1.73436 0.00046 0.00000 0.01617 0.01638 1.75074 A18 1.74350 0.00051 0.00000 0.03361 0.03390 1.77740 A19 2.05556 0.00085 0.00000 0.07098 0.07130 2.12686 A20 1.48889 0.00007 0.00000 0.00704 0.00737 1.49626 A21 1.54041 0.00088 0.00000 0.03721 0.03732 1.57773 A22 2.01140 -0.00078 0.00000 -0.01983 -0.02271 1.98869 A23 2.09672 -0.00005 0.00000 -0.01925 -0.02246 2.07426 A24 2.09610 0.00007 0.00000 -0.01049 -0.01242 2.08368 A25 1.33980 -0.00066 0.00000 -0.05785 -0.05806 1.28174 A26 2.06594 0.00024 0.00000 0.00046 -0.00029 2.06565 A27 2.11561 -0.00007 0.00000 -0.01324 -0.01477 2.10084 A28 2.07276 -0.00049 0.00000 -0.00523 -0.00586 2.06691 A29 1.74902 0.00064 0.00000 0.02102 0.02144 1.77047 A30 1.74507 0.00018 0.00000 0.00925 0.00915 1.75422 A31 1.64570 0.00060 0.00000 0.03632 0.03619 1.68190 A32 2.08732 0.00002 0.00000 -0.00693 -0.00735 2.07997 A33 2.08349 -0.00022 0.00000 -0.00714 -0.00847 2.07502 A34 2.00738 -0.00049 0.00000 -0.01798 -0.01867 1.98871 D1 2.92203 -0.00102 0.00000 -0.04578 -0.04550 2.87653 D2 -0.49915 -0.00229 0.00000 -0.10861 -0.10812 -0.60728 D3 0.23380 0.00119 0.00000 0.06863 0.06815 0.30194 D4 3.09580 -0.00008 0.00000 0.00580 0.00552 3.10133 D5 -1.59230 -0.00009 0.00000 -0.00003 0.00016 -1.59214 D6 1.26971 -0.00136 0.00000 -0.06286 -0.06246 1.20725 D7 -1.17382 0.00024 0.00000 -0.00008 -0.00048 -1.17430 D8 1.68819 -0.00103 0.00000 -0.06291 -0.06311 1.62508 D9 1.02132 -0.00012 0.00000 0.00175 0.00215 1.02348 D10 -3.11501 0.00026 0.00000 0.00612 0.00572 -3.10929 D11 -3.12980 0.00036 0.00000 0.01121 0.01200 -3.11780 D12 -0.98294 0.00074 0.00000 0.01559 0.01556 -0.96738 D13 -3.11973 0.00002 0.00000 0.00711 0.00727 -3.11246 D14 0.50647 0.00208 0.00000 0.09881 0.09838 0.60485 D15 -1.25848 0.00101 0.00000 0.04765 0.04742 -1.21106 D16 -0.25700 -0.00130 0.00000 -0.05634 -0.05612 -0.31313 D17 -2.91399 0.00077 0.00000 0.03536 0.03499 -2.87900 D18 1.60425 -0.00031 0.00000 -0.01580 -0.01598 1.58827 D19 0.96473 -0.00023 0.00000 -0.00042 -0.00058 0.96416 D20 3.10744 0.00006 0.00000 0.00206 0.00195 3.10939 D21 -1.14514 -0.00028 0.00000 -0.00638 -0.00666 -1.15180 D22 3.10178 0.00019 0.00000 0.00666 0.00672 3.10850 D23 -1.03870 0.00047 0.00000 0.00913 0.00925 -1.02945 D24 0.99190 0.00014 0.00000 0.00069 0.00063 0.99254 D25 -1.14671 -0.00024 0.00000 -0.00635 -0.00664 -1.15335 D26 0.99600 0.00005 0.00000 -0.00388 -0.00411 0.99189 D27 3.02660 -0.00029 0.00000 -0.01232 -0.01272 3.01388 D28 0.32947 -0.00087 0.00000 -0.02060 -0.02131 0.30816 D29 -1.38796 -0.00095 0.00000 -0.05687 -0.05569 -1.44366 D30 2.16951 0.00093 0.00000 0.06929 0.06875 2.23827 D31 -1.63116 0.00029 0.00000 0.03459 0.03469 -1.59647 D32 1.25139 -0.00115 0.00000 -0.04532 -0.04512 1.20627 D33 -1.22221 0.00063 0.00000 0.04154 0.04147 -1.18073 D34 1.66035 -0.00081 0.00000 -0.03837 -0.03834 1.62201 D35 2.94167 -0.00095 0.00000 -0.06208 -0.06161 2.88006 D36 -0.45896 -0.00239 0.00000 -0.14199 -0.14142 -0.60038 D37 0.23612 0.00122 0.00000 0.07255 0.07228 0.30840 D38 3.11868 -0.00022 0.00000 -0.00737 -0.00753 3.11115 D39 -1.24608 0.00101 0.00000 0.04502 0.04489 -1.20118 D40 -3.12674 0.00036 0.00000 0.02266 0.02257 -3.10416 D41 0.51452 0.00204 0.00000 0.09872 0.09835 0.61287 D42 1.63549 -0.00033 0.00000 -0.03439 -0.03417 1.60132 D43 -0.24517 -0.00098 0.00000 -0.05674 -0.05649 -0.30166 D44 -2.88710 0.00070 0.00000 0.01931 0.01928 -2.86782 Item Value Threshold Converged? Maximum Force 0.002796 0.000450 NO RMS Force 0.000891 0.000300 NO Maximum Displacement 0.087299 0.001800 NO RMS Displacement 0.018439 0.001200 NO Predicted change in Energy=-1.867240D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.552670 -2.445474 0.647554 2 1 0 2.827800 -2.488241 1.684156 3 1 0 2.708882 -3.365739 0.113781 4 6 0 2.673274 -1.241570 -0.030617 5 1 0 2.638050 -1.255659 -1.105599 6 6 0 2.430576 -0.040446 0.620722 7 1 0 2.503961 0.878976 0.067318 8 1 0 2.697132 0.051657 1.656714 9 6 0 0.536189 -2.533380 0.939638 10 1 0 0.279413 -2.620173 -0.099320 11 1 0 0.460970 -3.456253 1.486316 12 6 0 0.290721 -1.334695 1.591405 13 1 0 0.315943 -1.323412 2.666531 14 6 0 0.417203 -0.129290 0.914835 15 1 0 0.256048 0.790832 1.448246 16 1 0 0.143311 -0.085394 -0.122468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073345 0.000000 3 H 1.075269 1.802837 0.000000 4 C 1.387028 2.125680 2.129369 0.000000 5 H 2.120494 3.055814 2.438103 1.075651 0.000000 6 C 2.408274 2.698217 3.375206 1.387748 2.121314 7 H 3.375058 3.749291 4.249913 2.129548 2.439340 8 H 2.697209 2.543404 3.749583 2.126051 3.056622 9 C 2.039421 2.409943 2.468898 2.679048 3.198967 10 H 2.399174 3.113273 2.550216 2.763301 2.904766 11 H 2.469900 2.564775 2.635365 3.478533 4.037365 12 C 2.690930 2.788556 3.486548 2.883780 3.576317 13 H 3.215314 2.937909 4.051393 3.583060 4.430095 14 C 3.161703 3.459405 4.045749 2.687174 3.206716 15 H 4.048365 4.173953 5.007422 3.487216 4.047738 16 H 3.459468 4.030390 4.171167 2.783144 2.925712 6 7 8 9 10 6 C 0.000000 7 H 1.075630 0.000000 8 H 1.073691 1.802207 0.000000 9 C 3.147241 4.034506 3.444748 0.000000 10 H 3.435251 4.149750 4.008453 1.073732 0.000000 11 H 4.036872 4.998157 4.163519 1.075272 1.801731 12 C 2.682590 3.481611 2.777959 1.386327 2.123943 13 H 3.209830 4.048932 2.929267 2.120069 3.054973 14 C 2.036680 2.467681 2.404413 2.407160 2.692953 15 H 2.470706 2.639667 2.559049 3.374544 3.745726 16 H 2.405396 2.557087 3.115489 2.697231 2.538536 11 12 13 14 15 11 H 0.000000 12 C 2.130971 0.000000 13 H 2.441915 1.075481 0.000000 14 C 3.375972 1.388073 2.122409 0.000000 15 H 4.252197 2.130625 2.440868 1.075697 0.000000 16 H 3.748571 2.125992 3.056306 1.073751 1.802116 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 1.055171 -1.149698 0.258586 2 1 0 0.907276 -1.226158 1.318940 3 1 0 1.420677 -2.051179 -0.199606 4 6 0 1.410434 0.076505 -0.283687 5 1 0 1.795201 0.098152 -1.287934 6 6 0 0.915197 1.254505 0.257515 7 1 0 1.183027 2.192083 -0.196571 8 1 0 0.757515 1.312833 1.317962 9 6 0 -0.915057 -1.253426 -0.257824 10 1 0 -0.747295 -1.306318 -1.317050 11 1 0 -1.181913 -2.194234 0.189253 12 6 0 -1.412975 -0.077887 0.282625 13 1 0 -1.806969 -0.102373 1.283039 14 6 0 -1.052939 1.149781 -0.255846 15 1 0 -1.422858 2.051117 0.200089 16 1 0 -0.903649 1.227398 -1.316332 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6006654 3.9974230 2.4637127 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5357499502 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\chair and boat Transition states\chairTS_guess_optfreqtoTSBerny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999129 -0.000774 0.002156 -0.041676 Ang= -4.78 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=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619241638 A.U. after 12 cycles NFock= 12 Conv=0.68D-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 -0.001491017 -0.000016219 -0.000738548 2 1 -0.000230597 -0.000157019 0.000550396 3 1 0.000187455 -0.000374181 -0.000053092 4 6 0.001003772 -0.000233655 0.000299933 5 1 -0.000103272 0.000040329 -0.000060291 6 6 -0.001938020 0.001368055 -0.000363111 7 1 0.000025735 0.000202498 0.000001560 8 1 0.000092008 0.000085949 0.000271137 9 6 0.000877817 -0.001432132 -0.000403024 10 1 -0.000272950 -0.000278384 -0.000157983 11 1 -0.000070006 -0.000195854 0.000380178 12 6 -0.000676698 -0.000167891 0.000188457 13 1 0.000299759 0.000155279 0.000158298 14 6 0.002184252 0.000807262 0.000177120 15 1 -0.000045630 0.000090500 0.000042819 16 1 0.000157392 0.000105464 -0.000293850 ------------------------------------------------------------------- Cartesian Forces: Max 0.002184252 RMS 0.000645235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001568541 RMS 0.000359663 Search for a saddle point. Step number 5 out of a maximum of 100 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 --- -0.05478 0.00839 0.01112 0.01335 0.01369 Eigenvalues --- 0.01541 0.01962 0.02150 0.02337 0.02693 Eigenvalues --- 0.02745 0.03538 0.03675 0.04788 0.05385 Eigenvalues --- 0.06073 0.06213 0.06420 0.06950 0.07131 Eigenvalues --- 0.07360 0.08756 0.09480 0.12011 0.13678 Eigenvalues --- 0.13981 0.14040 0.16299 0.31605 0.32098 Eigenvalues --- 0.36368 0.37078 0.38767 0.39004 0.39688 Eigenvalues --- 0.39808 0.40299 0.40398 0.40474 0.43284 Eigenvalues --- 0.48928 0.53922 Eigenvectors required to have negative eigenvalues: R12 R4 D4 A3 D30 1 0.52957 -0.40430 0.18688 0.15318 0.15162 D40 R5 R15 R9 D3 1 0.14539 -0.14125 0.14113 -0.14072 0.13737 RFO step: Lambda0=7.332263310D-06 Lambda=-1.45055047D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00602649 RMS(Int)= 0.00003934 Iteration 2 RMS(Cart)= 0.00003264 RMS(Int)= 0.00002263 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02833 0.00058 0.00000 0.00133 0.00132 2.02964 R2 2.03196 0.00053 0.00000 0.00150 0.00150 2.03347 R3 2.62110 0.00102 0.00000 0.00402 0.00402 2.62512 R4 3.85395 -0.00043 0.00000 -0.03104 -0.03105 3.82290 R5 4.53378 0.00000 0.00000 -0.00818 -0.00823 4.52556 R6 4.55413 -0.00036 0.00000 -0.02880 -0.02878 4.52535 R7 4.81921 -0.00007 0.00000 0.00176 0.00178 4.82099 R8 2.03269 0.00006 0.00000 0.00030 0.00030 2.03298 R9 2.62246 0.00115 0.00000 0.00215 0.00214 2.62461 R10 2.03265 0.00017 0.00000 0.00069 0.00069 2.03334 R11 2.02898 0.00029 0.00000 0.00088 0.00088 2.02986 R12 3.84877 -0.00157 0.00000 -0.02589 -0.02589 3.82288 R13 2.02906 0.00027 0.00000 0.00160 0.00162 2.03068 R14 2.03197 0.00037 0.00000 0.00131 0.00131 2.03328 R15 2.61978 0.00121 0.00000 0.00515 0.00516 2.62494 R16 2.03236 0.00017 0.00000 0.00066 0.00066 2.03302 R17 2.62308 0.00121 0.00000 0.00185 0.00185 2.62493 R18 2.03277 0.00011 0.00000 0.00052 0.00052 2.03330 R19 2.02909 0.00025 0.00000 0.00067 0.00067 2.02977 A1 1.99114 -0.00030 0.00000 -0.00524 -0.00526 1.98588 A2 2.07658 0.00003 0.00000 -0.00145 -0.00151 2.07507 A3 2.14197 -0.00013 0.00000 -0.00100 -0.00104 2.14093 A4 2.08003 0.00023 0.00000 -0.00305 -0.00314 2.07689 A5 1.74960 -0.00009 0.00000 0.00839 0.00837 1.75797 A6 1.76543 0.00029 0.00000 0.01020 0.01019 1.77563 A7 1.56418 0.00038 0.00000 0.01328 0.01329 1.57746 A8 2.06510 -0.00019 0.00000 -0.00230 -0.00230 2.06280 A9 2.10199 0.00035 0.00000 0.00071 0.00068 2.10266 A10 2.06538 -0.00017 0.00000 -0.00161 -0.00162 2.06376 A11 2.07878 0.00025 0.00000 -0.00123 -0.00124 2.07754 A12 2.07567 -0.00016 0.00000 -0.00036 -0.00037 2.07530 A13 1.77512 -0.00018 0.00000 0.00366 0.00363 1.77875 A14 1.98905 -0.00007 0.00000 -0.00318 -0.00319 1.98586 A15 1.75080 0.00020 0.00000 0.00421 0.00421 1.75501 A16 1.68084 -0.00008 0.00000 0.00065 0.00067 1.68152 A17 1.75074 0.00029 0.00000 0.00400 0.00402 1.75476 A18 1.77740 -0.00051 0.00000 0.00089 0.00087 1.77827 A19 2.12686 0.00030 0.00000 0.01364 0.01362 2.14048 A20 1.49626 0.00001 0.00000 -0.00252 -0.00253 1.49373 A21 1.57773 -0.00038 0.00000 0.00223 0.00221 1.57994 A22 1.98869 -0.00009 0.00000 -0.00330 -0.00334 1.98535 A23 2.07426 0.00006 0.00000 0.00040 0.00033 2.07459 A24 2.08368 0.00008 0.00000 -0.00546 -0.00548 2.07820 A25 1.28174 -0.00010 0.00000 -0.00754 -0.00757 1.27417 A26 2.06565 0.00005 0.00000 -0.00211 -0.00214 2.06351 A27 2.10084 0.00032 0.00000 0.00202 0.00198 2.10282 A28 2.06691 -0.00040 0.00000 -0.00428 -0.00431 2.06260 A29 1.77047 0.00040 0.00000 0.00491 0.00491 1.77537 A30 1.75422 -0.00027 0.00000 0.00129 0.00129 1.75551 A31 1.68190 -0.00014 0.00000 0.00185 0.00184 1.68374 A32 2.07997 0.00008 0.00000 -0.00304 -0.00304 2.07693 A33 2.07502 -0.00011 0.00000 0.00076 0.00074 2.07576 A34 1.98871 0.00002 0.00000 -0.00219 -0.00220 1.98652 D1 2.87653 0.00002 0.00000 -0.00583 -0.00582 2.87070 D2 -0.60728 -0.00007 0.00000 -0.01656 -0.01655 -0.62383 D3 0.30194 0.00018 0.00000 0.01444 0.01441 0.31635 D4 3.10133 0.00010 0.00000 0.00371 0.00367 3.10500 D5 -1.59214 0.00002 0.00000 -0.00119 -0.00119 -1.59333 D6 1.20725 -0.00007 0.00000 -0.01192 -0.01192 1.19532 D7 -1.17430 0.00014 0.00000 0.00159 0.00159 -1.17272 D8 1.62508 0.00005 0.00000 -0.00914 -0.00914 1.61594 D9 1.02348 0.00004 0.00000 0.00776 0.00773 1.03121 D10 -3.10929 0.00005 0.00000 0.00365 0.00360 -3.10569 D11 -3.11780 0.00036 0.00000 0.01090 0.01093 -3.10687 D12 -0.96738 0.00037 0.00000 0.00679 0.00680 -0.96058 D13 -3.11246 0.00011 0.00000 0.00728 0.00729 -3.10517 D14 0.60485 0.00008 0.00000 0.01724 0.01722 0.62208 D15 -1.21106 0.00034 0.00000 0.01431 0.01429 -1.19676 D16 -0.31313 0.00001 0.00000 -0.00358 -0.00358 -0.31671 D17 -2.87900 -0.00002 0.00000 0.00637 0.00636 -2.87265 D18 1.58827 0.00024 0.00000 0.00344 0.00343 1.59170 D19 0.96416 -0.00036 0.00000 -0.00385 -0.00386 0.96029 D20 3.10939 -0.00023 0.00000 -0.00493 -0.00494 3.10446 D21 -1.15180 -0.00031 0.00000 -0.00645 -0.00646 -1.15827 D22 3.10850 -0.00008 0.00000 -0.00236 -0.00236 3.10613 D23 -1.02945 0.00006 0.00000 -0.00345 -0.00344 -1.03289 D24 0.99254 -0.00002 0.00000 -0.00497 -0.00497 0.98757 D25 -1.15335 -0.00013 0.00000 -0.00460 -0.00461 -1.15796 D26 0.99189 0.00001 0.00000 -0.00569 -0.00569 0.98620 D27 3.01388 -0.00007 0.00000 -0.00721 -0.00721 3.00667 D28 0.30816 -0.00013 0.00000 -0.00847 -0.00855 0.29961 D29 -1.44366 -0.00025 0.00000 -0.01053 -0.01053 -1.45418 D30 2.23827 -0.00038 0.00000 0.00628 0.00629 2.24456 D31 -1.59647 -0.00015 0.00000 0.00637 0.00637 -1.59010 D32 1.20627 -0.00033 0.00000 -0.00888 -0.00889 1.19739 D33 -1.18073 0.00010 0.00000 0.01101 0.01102 -1.16972 D34 1.62201 -0.00007 0.00000 -0.00425 -0.00424 1.61776 D35 2.88006 -0.00002 0.00000 -0.00736 -0.00735 2.87272 D36 -0.60038 -0.00020 0.00000 -0.02261 -0.02261 -0.62299 D37 0.30840 -0.00011 0.00000 0.00958 0.00957 0.31797 D38 3.11115 -0.00028 0.00000 -0.00568 -0.00569 3.10546 D39 -1.20118 -0.00015 0.00000 0.00557 0.00556 -1.19562 D40 -3.10416 -0.00012 0.00000 0.00200 0.00200 -3.10216 D41 0.61287 -0.00012 0.00000 0.01108 0.01107 0.62394 D42 1.60132 -0.00025 0.00000 -0.00928 -0.00928 1.59204 D43 -0.30166 -0.00021 0.00000 -0.01285 -0.01284 -0.31450 D44 -2.86782 -0.00021 0.00000 -0.00377 -0.00377 -2.87158 Item Value Threshold Converged? Maximum Force 0.001569 0.000450 NO RMS Force 0.000360 0.000300 NO Maximum Displacement 0.022756 0.001800 NO RMS Displacement 0.006020 0.001200 NO Predicted change in Energy=-6.936005D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.541624 -2.446276 0.646803 2 1 0 2.817066 -2.493690 1.683841 3 1 0 2.707936 -3.364647 0.111219 4 6 0 2.674132 -1.239489 -0.028369 5 1 0 2.643765 -1.252759 -1.103666 6 6 0 2.424282 -0.037694 0.621446 7 1 0 2.501039 0.881419 0.067273 8 1 0 2.691207 0.057627 1.657534 9 6 0 0.541805 -2.537305 0.938225 10 1 0 0.273142 -2.632215 -0.097902 11 1 0 0.465216 -3.456770 1.491779 12 6 0 0.292378 -1.335342 1.588265 13 1 0 0.324326 -1.322143 2.663539 14 6 0 0.424520 -0.128543 0.913254 15 1 0 0.261155 0.789781 1.449642 16 1 0 0.148554 -0.080216 -0.123670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074041 0.000000 3 H 1.076065 1.801004 0.000000 4 C 1.389154 2.127231 2.130006 0.000000 5 H 2.121098 3.056164 2.437239 1.075808 0.000000 6 C 2.411572 2.704604 3.377782 1.388883 2.121454 7 H 3.378025 3.755599 4.251331 2.130108 2.438480 8 H 2.704345 2.554555 3.755440 2.127221 3.056728 9 C 2.022990 2.394714 2.461820 2.676835 3.199627 10 H 2.394822 3.108915 2.551159 2.776558 2.921355 11 H 2.458974 2.548649 2.635190 3.479439 4.042286 12 C 2.679484 2.779380 3.483484 2.880181 3.575239 13 H 3.201143 2.923369 4.045709 3.574184 4.424528 14 C 3.150399 3.451377 4.040992 2.679852 3.202635 15 H 4.039450 4.167579 5.003738 3.482085 4.045761 16 H 3.452340 4.026526 4.170503 2.780565 2.925974 6 7 8 9 10 6 C 0.000000 7 H 1.075996 0.000000 8 H 1.074157 1.801035 0.000000 9 C 3.145175 4.035446 3.445433 0.000000 10 H 3.446217 4.163704 4.020428 1.074592 0.000000 11 H 4.035530 4.999367 4.163351 1.075966 1.801075 12 C 2.676499 3.479314 2.774805 1.389058 2.127301 13 H 3.198402 4.041579 2.918551 2.121468 3.056872 14 C 2.022982 2.459195 2.393007 2.411745 2.704389 15 H 2.459623 2.633709 2.546453 3.377842 3.755675 16 H 2.394984 2.548605 3.107535 2.705467 2.555168 11 12 13 14 15 11 H 0.000000 12 C 2.130642 0.000000 13 H 2.439160 1.075829 0.000000 14 C 3.378378 1.389052 2.120900 0.000000 15 H 4.251660 2.129869 2.436752 1.075974 0.000000 16 H 3.756470 2.127616 3.056438 1.074106 1.801357 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 1.009324 -1.181660 0.256771 2 1 0 0.857507 -1.257255 1.317338 3 1 0 1.357932 -2.092613 -0.197709 4 6 0 1.412533 0.035159 -0.278507 5 1 0 1.804004 0.044836 -1.280516 6 6 0 0.946612 1.229097 0.256681 7 1 0 1.247048 2.157272 -0.197188 8 1 0 0.789423 1.296392 1.317141 9 6 0 -0.946764 -1.229237 -0.256980 10 1 0 -0.791155 -1.296078 -1.318142 11 1 0 -1.246811 -2.157755 0.196374 12 6 0 -1.412383 -0.035147 0.278585 13 1 0 -1.802390 -0.044932 1.281186 14 6 0 -1.009573 1.181690 -0.256689 15 1 0 -1.355782 2.092507 0.199680 16 1 0 -0.858269 1.258208 -1.317328 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5919339 4.0275719 2.4701373 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7115729549 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\chair and boat Transition states\chairTS_guess_optfreqtoTSBerny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999884 0.000310 0.000958 0.015188 Ang= 1.74 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=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619318400 A.U. after 11 cycles NFock= 11 Conv=0.38D-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 -0.000209415 -0.000089782 -0.000145009 2 1 -0.000059883 0.000060281 0.000170035 3 1 -0.000240284 0.000006814 0.000000778 4 6 -0.000033805 -0.000033329 0.000133252 5 1 0.000017775 0.000066783 -0.000009718 6 6 -0.000039659 0.000504945 -0.000080291 7 1 -0.000067990 -0.000017799 -0.000052524 8 1 0.000058029 -0.000074146 0.000036711 9 6 0.000059550 -0.000495867 -0.000348600 10 1 0.000118523 0.000089400 0.000217318 11 1 0.000051235 0.000049224 0.000126877 12 6 0.000046025 0.000024099 -0.000096848 13 1 -0.000034260 -0.000059668 0.000006990 14 6 0.000210420 0.000015961 0.000150088 15 1 0.000064189 0.000030193 -0.000011023 16 1 0.000059549 -0.000077109 -0.000098034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504945 RMS 0.000147350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000229244 RMS 0.000080991 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05475 0.00818 0.01110 0.01288 0.01385 Eigenvalues --- 0.01532 0.01961 0.02195 0.02334 0.02707 Eigenvalues --- 0.02751 0.03527 0.03673 0.04781 0.05377 Eigenvalues --- 0.06074 0.06212 0.06392 0.06939 0.07107 Eigenvalues --- 0.07332 0.08736 0.09428 0.11923 0.13598 Eigenvalues --- 0.13874 0.13978 0.16228 0.31561 0.32077 Eigenvalues --- 0.36337 0.37043 0.38765 0.39003 0.39687 Eigenvalues --- 0.39808 0.40299 0.40397 0.40473 0.43279 Eigenvalues --- 0.48918 0.53879 Eigenvectors required to have negative eigenvalues: R12 R4 D4 A3 D30 1 0.52827 -0.40622 0.18519 0.15271 0.15109 D40 R5 R15 R9 A19 1 0.14502 -0.14289 0.14152 -0.14032 0.13821 RFO step: Lambda0=1.210171598D-08 Lambda=-7.73130678D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00155588 RMS(Int)= 0.00000133 Iteration 2 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02964 0.00014 0.00000 0.00039 0.00038 2.03003 R2 2.03347 0.00003 0.00000 0.00007 0.00007 2.03354 R3 2.62512 0.00023 0.00000 0.00032 0.00032 2.62544 R4 3.82290 -0.00013 0.00000 -0.00536 -0.00536 3.81753 R5 4.52556 -0.00007 0.00000 -0.00391 -0.00391 4.52165 R6 4.52535 -0.00003 0.00000 -0.00597 -0.00597 4.51939 R7 4.82099 -0.00017 0.00000 -0.00975 -0.00975 4.81124 R8 2.03298 0.00001 0.00000 0.00007 0.00007 2.03306 R9 2.62461 0.00012 0.00000 0.00058 0.00058 2.62519 R10 2.03334 0.00001 0.00000 -0.00002 -0.00002 2.03332 R11 2.02986 0.00004 0.00000 0.00019 0.00019 2.03005 R12 3.82288 -0.00017 0.00000 -0.00474 -0.00474 3.81814 R13 2.03068 -0.00018 0.00000 -0.00051 -0.00051 2.03017 R14 2.03328 0.00002 0.00000 0.00006 0.00006 2.03334 R15 2.62494 0.00006 0.00000 0.00054 0.00054 2.62548 R16 2.03302 0.00001 0.00000 0.00005 0.00005 2.03307 R17 2.62493 0.00012 0.00000 0.00036 0.00036 2.62529 R18 2.03330 0.00001 0.00000 0.00001 0.00001 2.03331 R19 2.02977 0.00008 0.00000 0.00020 0.00020 2.02997 A1 1.98588 -0.00001 0.00000 0.00046 0.00046 1.98633 A2 2.07507 -0.00002 0.00000 0.00006 0.00005 2.07513 A3 2.14093 -0.00003 0.00000 -0.00063 -0.00063 2.14030 A4 2.07689 0.00006 0.00000 0.00033 0.00033 2.07721 A5 1.75797 -0.00014 0.00000 -0.00303 -0.00303 1.75494 A6 1.77563 0.00007 0.00000 0.00219 0.00219 1.77782 A7 1.57746 0.00005 0.00000 0.00223 0.00223 1.57969 A8 2.06280 -0.00003 0.00000 -0.00006 -0.00006 2.06274 A9 2.10266 0.00013 0.00000 0.00017 0.00017 2.10283 A10 2.06376 -0.00009 0.00000 -0.00067 -0.00067 2.06310 A11 2.07754 0.00006 0.00000 0.00000 0.00000 2.07755 A12 2.07530 -0.00005 0.00000 -0.00113 -0.00113 2.07417 A13 1.77875 -0.00020 0.00000 -0.00073 -0.00073 1.77802 A14 1.98586 0.00003 0.00000 0.00045 0.00045 1.98631 A15 1.75501 0.00009 0.00000 0.00004 0.00004 1.75505 A16 1.68152 0.00005 0.00000 0.00198 0.00198 1.68350 A17 1.75476 0.00005 0.00000 0.00085 0.00085 1.75561 A18 1.77827 -0.00013 0.00000 -0.00009 -0.00009 1.77817 A19 2.14048 0.00013 0.00000 0.00138 0.00139 2.14187 A20 1.49373 0.00000 0.00000 -0.00068 -0.00068 1.49305 A21 1.57994 -0.00011 0.00000 0.00022 0.00022 1.58016 A22 1.98535 0.00011 0.00000 0.00112 0.00112 1.98647 A23 2.07459 -0.00011 0.00000 -0.00057 -0.00058 2.07402 A24 2.07820 0.00000 0.00000 -0.00128 -0.00128 2.07691 A25 1.27417 -0.00007 0.00000 -0.00042 -0.00042 1.27375 A26 2.06351 -0.00004 0.00000 -0.00053 -0.00053 2.06298 A27 2.10282 0.00003 0.00000 -0.00003 -0.00003 2.10279 A28 2.06260 0.00001 0.00000 0.00004 0.00004 2.06263 A29 1.77537 0.00018 0.00000 0.00211 0.00211 1.77748 A30 1.75551 -0.00016 0.00000 -0.00048 -0.00048 1.75503 A31 1.68374 -0.00005 0.00000 0.00035 0.00035 1.68409 A32 2.07693 0.00005 0.00000 0.00016 0.00016 2.07709 A33 2.07576 -0.00008 0.00000 -0.00137 -0.00137 2.07439 A34 1.98652 0.00005 0.00000 0.00005 0.00005 1.98657 D1 2.87070 0.00004 0.00000 0.00036 0.00036 2.87107 D2 -0.62383 0.00004 0.00000 -0.00152 -0.00152 -0.62535 D3 0.31635 -0.00001 0.00000 -0.00132 -0.00132 0.31502 D4 3.10500 -0.00002 0.00000 -0.00321 -0.00321 3.10179 D5 -1.59333 0.00009 0.00000 0.00078 0.00078 -1.59255 D6 1.19532 0.00008 0.00000 -0.00111 -0.00111 1.19422 D7 -1.17272 0.00003 0.00000 0.00120 0.00120 -1.17152 D8 1.61594 0.00003 0.00000 -0.00069 -0.00069 1.61525 D9 1.03121 0.00003 0.00000 0.00237 0.00237 1.03358 D10 -3.10569 0.00001 0.00000 0.00126 0.00126 -3.10443 D11 -3.10687 0.00007 0.00000 0.00239 0.00239 -3.10448 D12 -0.96058 0.00005 0.00000 0.00128 0.00128 -0.95931 D13 -3.10517 0.00009 0.00000 0.00250 0.00250 -3.10267 D14 0.62208 0.00001 0.00000 0.00359 0.00359 0.62566 D15 -1.19676 0.00009 0.00000 0.00207 0.00207 -1.19469 D16 -0.31671 0.00009 0.00000 0.00074 0.00074 -0.31597 D17 -2.87265 0.00002 0.00000 0.00182 0.00182 -2.87082 D18 1.59170 0.00010 0.00000 0.00031 0.00031 1.59201 D19 0.96029 -0.00009 0.00000 -0.00027 -0.00027 0.96002 D20 3.10446 -0.00003 0.00000 0.00047 0.00047 3.10493 D21 -1.15827 -0.00003 0.00000 0.00052 0.00051 -1.15775 D22 3.10613 -0.00007 0.00000 -0.00052 -0.00052 3.10562 D23 -1.03289 -0.00001 0.00000 0.00023 0.00023 -1.03266 D24 0.98757 -0.00001 0.00000 0.00027 0.00027 0.98784 D25 -1.15796 -0.00001 0.00000 0.00048 0.00048 -1.15748 D26 0.98620 0.00005 0.00000 0.00123 0.00123 0.98743 D27 3.00667 0.00005 0.00000 0.00127 0.00127 3.00793 D28 0.29961 0.00010 0.00000 0.00003 0.00003 0.29964 D29 -1.45418 -0.00006 0.00000 -0.00068 -0.00068 -1.45486 D30 2.24456 -0.00006 0.00000 0.00100 0.00100 2.24555 D31 -1.59010 -0.00007 0.00000 -0.00113 -0.00113 -1.59123 D32 1.19739 -0.00006 0.00000 -0.00276 -0.00276 1.19462 D33 -1.16972 -0.00002 0.00000 -0.00009 -0.00009 -1.16981 D34 1.61776 -0.00001 0.00000 -0.00172 -0.00172 1.61604 D35 2.87272 -0.00005 0.00000 -0.00169 -0.00169 2.87103 D36 -0.62299 -0.00004 0.00000 -0.00332 -0.00332 -0.62631 D37 0.31797 -0.00008 0.00000 -0.00070 -0.00070 0.31727 D38 3.10546 -0.00008 0.00000 -0.00233 -0.00233 3.10312 D39 -1.19562 -0.00008 0.00000 0.00100 0.00100 -1.19462 D40 -3.10216 -0.00002 0.00000 0.00013 0.00013 -3.10203 D41 0.62394 -0.00006 0.00000 0.00225 0.00225 0.62619 D42 1.59204 -0.00008 0.00000 -0.00074 -0.00074 1.59130 D43 -0.31450 -0.00002 0.00000 -0.00161 -0.00161 -0.31611 D44 -2.87158 -0.00006 0.00000 0.00050 0.00050 -2.87108 Item Value Threshold Converged? Maximum Force 0.000229 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.008206 0.001800 NO RMS Displacement 0.001555 0.001200 NO Predicted change in Energy=-3.859853D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.539852 -2.445607 0.646677 2 1 0 2.814853 -2.493978 1.684000 3 1 0 2.703593 -3.364178 0.110569 4 6 0 2.674205 -1.238495 -0.027898 5 1 0 2.643904 -1.251186 -1.103244 6 6 0 2.423891 -0.036423 0.621881 7 1 0 2.499878 0.882595 0.067463 8 1 0 2.692572 0.058509 1.657654 9 6 0 0.542996 -2.538364 0.938185 10 1 0 0.273527 -2.633681 -0.097416 11 1 0 0.466671 -3.456927 1.493333 12 6 0 0.292576 -1.336017 1.587742 13 1 0 0.323875 -1.322966 2.663062 14 6 0 0.426624 -0.129170 0.912801 15 1 0 0.262613 0.789367 1.448639 16 1 0 0.150515 -0.081741 -0.124236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074245 0.000000 3 H 1.076102 1.801474 0.000000 4 C 1.389324 2.127583 2.130390 0.000000 5 H 2.121248 3.056547 2.437548 1.075847 0.000000 6 C 2.412101 2.705647 3.378406 1.389190 2.121346 7 H 3.378464 3.756813 4.251875 2.130378 2.438098 8 H 2.704809 2.555550 3.756112 2.126886 3.056179 9 C 2.020152 2.391557 2.456644 2.676757 3.199699 10 H 2.392755 3.106653 2.545998 2.777522 2.922613 11 H 2.457167 2.545109 2.631437 3.479768 4.043247 12 C 2.677133 2.777052 3.479724 2.879576 3.574541 13 H 3.199481 2.921438 4.042873 3.573857 4.424109 14 C 3.146813 3.448289 4.036513 2.677151 3.199951 15 H 4.036584 4.165294 5.000075 3.479678 4.043082 16 H 3.448347 4.023344 4.165061 2.777836 2.922849 6 7 8 9 10 6 C 0.000000 7 H 1.075986 0.000000 8 H 1.074257 1.801376 0.000000 9 C 3.146033 4.036150 3.447037 0.000000 10 H 3.447782 4.165095 4.022429 1.074322 0.000000 11 H 4.036085 4.999849 4.164123 1.075998 1.801533 12 C 2.676628 3.479320 2.776611 1.389342 2.126982 13 H 3.198700 4.041859 2.920623 2.121416 3.056263 14 C 2.020472 2.456959 2.392602 2.412136 2.704912 15 H 2.456945 2.630911 2.546083 3.378309 3.756017 16 H 2.393111 2.546802 3.107548 2.705139 2.555044 11 12 13 14 15 11 H 0.000000 12 C 2.130136 0.000000 13 H 2.437713 1.075855 0.000000 14 C 3.378252 1.389242 2.121113 0.000000 15 H 4.251429 2.130142 2.437319 1.075980 0.000000 16 H 3.756110 2.127030 3.056096 1.074212 1.801481 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.980937 -1.203113 0.256551 2 1 0 0.826623 -1.275952 1.317157 3 1 0 1.307099 -2.121818 -0.199076 4 6 0 1.412811 0.004496 -0.277662 5 1 0 1.804780 0.005739 -1.279564 6 6 0 0.973084 1.208974 0.256865 7 1 0 1.293659 2.130035 -0.197695 8 1 0 0.818863 1.279587 1.317647 9 6 0 -0.972956 -1.209051 -0.256559 10 1 0 -0.819542 -1.280014 -1.317500 11 1 0 -1.294110 -2.129651 0.198555 12 6 0 -1.412684 -0.004291 0.277731 13 1 0 -1.803711 -0.005219 1.280009 14 6 0 -0.980956 1.203072 -0.256945 15 1 0 -1.307262 2.121758 0.198328 16 1 0 -0.827808 1.275016 -1.317747 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5913226 4.0333021 2.4717058 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7607209534 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\chair and boat Transition states\chairTS_guess_optfreqtoTSBerny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 0.000110 0.000181 0.011079 Ang= 1.27 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322035 A.U. after 10 cycles NFock= 10 Conv=0.49D-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 -0.000114553 -0.000140588 -0.000008626 2 1 0.000044419 0.000039395 -0.000014468 3 1 0.000030567 0.000084026 0.000025191 4 6 -0.000085154 -0.000055301 -0.000024701 5 1 -0.000005327 0.000011915 0.000001401 6 6 0.000080101 0.000078469 0.000040665 7 1 0.000010218 -0.000020410 -0.000037527 8 1 -0.000062375 0.000027932 0.000013793 9 6 -0.000164284 -0.000003244 -0.000050108 10 1 0.000075592 -0.000034874 0.000027636 11 1 0.000037249 -0.000010144 -0.000009412 12 6 0.000177103 0.000021458 0.000024378 13 1 -0.000025433 -0.000026589 0.000004517 14 6 -0.000063799 -0.000013849 0.000055845 15 1 -0.000009174 0.000010446 0.000001453 16 1 0.000074850 0.000031359 -0.000050038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177103 RMS 0.000058928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071290 RMS 0.000024410 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05476 0.00755 0.01018 0.01284 0.01404 Eigenvalues --- 0.01603 0.01964 0.02244 0.02332 0.02723 Eigenvalues --- 0.02895 0.03508 0.03772 0.04770 0.05409 Eigenvalues --- 0.06078 0.06210 0.06370 0.06945 0.07113 Eigenvalues --- 0.07344 0.08710 0.09361 0.11910 0.13570 Eigenvalues --- 0.13781 0.13969 0.16160 0.31536 0.32076 Eigenvalues --- 0.36363 0.37052 0.38764 0.39003 0.39684 Eigenvalues --- 0.39809 0.40299 0.40397 0.40472 0.43275 Eigenvalues --- 0.48910 0.53835 Eigenvectors required to have negative eigenvalues: R12 R4 D4 D30 A3 1 0.52065 -0.41520 0.18053 0.15318 0.15193 R5 D40 R15 A19 R9 1 -0.14945 0.14531 0.14224 0.14033 -0.13950 RFO step: Lambda0=2.764806635D-08 Lambda=-9.98478839D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00049586 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03003 -0.00001 0.00000 -0.00003 -0.00003 2.03000 R2 2.03354 -0.00007 0.00000 -0.00024 -0.00024 2.03330 R3 2.62544 0.00002 0.00000 -0.00023 -0.00023 2.62521 R4 3.81753 -0.00003 0.00000 -0.00010 -0.00010 3.81743 R5 4.52165 -0.00004 0.00000 -0.00209 -0.00209 4.51956 R6 4.51939 0.00002 0.00000 0.00093 0.00093 4.52032 R7 4.81124 -0.00002 0.00000 -0.00218 -0.00218 4.80906 R8 2.03306 0.00000 0.00000 0.00001 0.00001 2.03306 R9 2.62519 0.00006 0.00000 0.00031 0.00031 2.62550 R10 2.03332 0.00000 0.00000 0.00002 0.00002 2.03334 R11 2.03005 0.00000 0.00000 -0.00004 -0.00004 2.03002 R12 3.81814 -0.00004 0.00000 -0.00101 -0.00101 3.81713 R13 2.03017 -0.00002 0.00000 -0.00016 -0.00016 2.03002 R14 2.03334 0.00000 0.00000 0.00002 0.00002 2.03336 R15 2.62548 0.00003 0.00000 -0.00019 -0.00019 2.62529 R16 2.03307 0.00000 0.00000 0.00001 0.00001 2.03308 R17 2.62529 0.00004 0.00000 0.00024 0.00024 2.62553 R18 2.03331 0.00001 0.00000 0.00004 0.00004 2.03334 R19 2.02997 0.00003 0.00000 0.00004 0.00004 2.03000 A1 1.98633 0.00003 0.00000 0.00024 0.00024 1.98658 A2 2.07513 -0.00005 0.00000 -0.00061 -0.00061 2.07451 A3 2.14030 0.00003 0.00000 0.00081 0.00081 2.14112 A4 2.07721 -0.00001 0.00000 -0.00033 -0.00033 2.07688 A5 1.75494 0.00003 0.00000 0.00051 0.00051 1.75545 A6 1.77782 -0.00001 0.00000 0.00017 0.00017 1.77798 A7 1.57969 0.00001 0.00000 0.00047 0.00047 1.58016 A8 2.06274 0.00000 0.00000 0.00010 0.00010 2.06284 A9 2.10283 0.00003 0.00000 0.00031 0.00031 2.10314 A10 2.06310 -0.00002 0.00000 -0.00041 -0.00041 2.06269 A11 2.07755 -0.00001 0.00000 -0.00073 -0.00073 2.07681 A12 2.07417 0.00003 0.00000 0.00070 0.00070 2.07487 A13 1.77802 -0.00003 0.00000 -0.00014 -0.00014 1.77788 A14 1.98631 0.00000 0.00000 0.00008 0.00008 1.98640 A15 1.75505 0.00002 0.00000 0.00048 0.00048 1.75552 A16 1.68350 -0.00003 0.00000 -0.00040 -0.00040 1.68310 A17 1.75561 -0.00002 0.00000 -0.00043 -0.00043 1.75517 A18 1.77817 -0.00002 0.00000 -0.00039 -0.00039 1.77778 A19 2.14187 -0.00001 0.00000 -0.00131 -0.00131 2.14056 A20 1.49305 0.00000 0.00000 -0.00040 -0.00040 1.49265 A21 1.58016 -0.00003 0.00000 -0.00026 -0.00026 1.57990 A22 1.98647 -0.00003 0.00000 -0.00006 -0.00007 1.98641 A23 2.07402 0.00003 0.00000 0.00097 0.00097 2.07499 A24 2.07691 0.00001 0.00000 0.00017 0.00017 2.07709 A25 1.27375 0.00000 0.00000 0.00130 0.00130 1.27505 A26 2.06298 -0.00001 0.00000 -0.00009 -0.00009 2.06289 A27 2.10279 0.00001 0.00000 0.00046 0.00046 2.10325 A28 2.06263 0.00001 0.00000 -0.00003 -0.00003 2.06261 A29 1.77748 0.00000 0.00000 -0.00004 -0.00004 1.77744 A30 1.75503 -0.00001 0.00000 0.00065 0.00065 1.75568 A31 1.68409 -0.00004 0.00000 -0.00055 -0.00055 1.68354 A32 2.07709 0.00002 0.00000 -0.00023 -0.00023 2.07686 A33 2.07439 0.00002 0.00000 0.00046 0.00046 2.07485 A34 1.98657 0.00000 0.00000 -0.00026 -0.00026 1.98631 D1 2.87107 -0.00002 0.00000 -0.00070 -0.00070 2.87036 D2 -0.62535 0.00000 0.00000 -0.00079 -0.00079 -0.62615 D3 0.31502 0.00003 0.00000 0.00051 0.00051 0.31553 D4 3.10179 0.00005 0.00000 0.00042 0.00042 3.10221 D5 -1.59255 0.00000 0.00000 -0.00009 -0.00009 -1.59264 D6 1.19422 0.00002 0.00000 -0.00018 -0.00018 1.19404 D7 -1.17152 0.00000 0.00000 0.00035 0.00035 -1.17117 D8 1.61525 0.00002 0.00000 0.00026 0.00026 1.61551 D9 1.03358 0.00000 0.00000 0.00073 0.00073 1.03431 D10 -3.10443 0.00000 0.00000 0.00062 0.00062 -3.10381 D11 -3.10448 0.00000 0.00000 0.00062 0.00062 -3.10386 D12 -0.95931 0.00000 0.00000 0.00051 0.00051 -0.95880 D13 -3.10267 -0.00001 0.00000 -0.00013 -0.00013 -3.10280 D14 0.62566 -0.00005 0.00000 -0.00026 -0.00026 0.62541 D15 -1.19469 -0.00001 0.00000 0.00006 0.00006 -1.19464 D16 -0.31597 0.00001 0.00000 -0.00012 -0.00012 -0.31609 D17 -2.87082 -0.00003 0.00000 -0.00025 -0.00025 -2.87107 D18 1.59201 0.00002 0.00000 0.00006 0.00006 1.59207 D19 0.96002 -0.00001 0.00000 -0.00017 -0.00017 0.95985 D20 3.10493 0.00000 0.00000 -0.00019 -0.00019 3.10474 D21 -1.15775 -0.00001 0.00000 -0.00047 -0.00047 -1.15822 D22 3.10562 -0.00003 0.00000 -0.00083 -0.00083 3.10479 D23 -1.03266 -0.00001 0.00000 -0.00085 -0.00085 -1.03351 D24 0.98784 -0.00003 0.00000 -0.00113 -0.00113 0.98671 D25 -1.15748 -0.00003 0.00000 -0.00075 -0.00075 -1.15822 D26 0.98743 -0.00001 0.00000 -0.00077 -0.00077 0.98666 D27 3.00793 -0.00003 0.00000 -0.00105 -0.00105 3.00689 D28 0.29964 -0.00002 0.00000 -0.00064 -0.00064 0.29900 D29 -1.45486 0.00000 0.00000 0.00068 0.00068 -1.45418 D30 2.24555 -0.00003 0.00000 -0.00123 -0.00123 2.24432 D31 -1.59123 -0.00001 0.00000 -0.00113 -0.00113 -1.59235 D32 1.19462 0.00002 0.00000 -0.00007 -0.00007 1.19455 D33 -1.16981 -0.00003 0.00000 -0.00124 -0.00124 -1.17105 D34 1.61604 0.00000 0.00000 -0.00018 -0.00018 1.61586 D35 2.87103 -0.00002 0.00000 0.00011 0.00011 2.87114 D36 -0.62631 0.00001 0.00000 0.00117 0.00117 -0.62514 D37 0.31727 -0.00004 0.00000 -0.00184 -0.00184 0.31543 D38 3.10312 -0.00001 0.00000 -0.00079 -0.00079 3.10233 D39 -1.19462 -0.00003 0.00000 -0.00040 -0.00040 -1.19502 D40 -3.10203 -0.00002 0.00000 -0.00106 -0.00106 -3.10310 D41 0.62619 -0.00007 0.00000 -0.00093 -0.00093 0.62526 D42 1.59130 0.00000 0.00000 0.00064 0.00064 1.59194 D43 -0.31611 0.00000 0.00000 -0.00002 -0.00002 -0.31613 D44 -2.87108 -0.00005 0.00000 0.00012 0.00012 -2.87097 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001868 0.001800 NO RMS Displacement 0.000496 0.001200 YES Predicted change in Energy=-4.853998D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.539355 -2.445830 0.646504 2 1 0 2.815172 -2.494052 1.683601 3 1 0 2.703430 -3.363977 0.110028 4 6 0 2.673875 -1.238670 -0.027697 5 1 0 2.643539 -1.250965 -1.103050 6 6 0 2.423753 -0.036380 0.622102 7 1 0 2.500277 0.882214 0.067035 8 1 0 2.691917 0.059160 1.657934 9 6 0 0.542605 -2.538533 0.938372 10 1 0 0.274174 -2.634625 -0.097342 11 1 0 0.466857 -3.456979 1.493812 12 6 0 0.292841 -1.336011 1.587643 13 1 0 0.323501 -1.323008 2.662989 14 6 0 0.426992 -0.128965 0.912818 15 1 0 0.262353 0.789373 1.448844 16 1 0 0.151504 -0.081016 -0.124381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074230 0.000000 3 H 1.075974 1.801497 0.000000 4 C 1.389201 2.127085 2.129970 0.000000 5 H 2.121201 3.056165 2.437204 1.075851 0.000000 6 C 2.412346 2.705576 3.378364 1.389352 2.121243 7 H 3.378341 3.756543 4.251265 2.130084 2.437227 8 H 2.705780 2.556314 3.756863 2.127449 3.056436 9 C 2.020097 2.392051 2.456965 2.676797 3.199868 10 H 2.391651 3.106153 2.544846 2.777067 2.922302 11 H 2.456746 2.545158 2.631685 3.479484 4.043282 12 C 2.676615 2.777124 3.479502 2.878909 3.573911 13 H 3.199523 2.922151 4.043170 3.573675 4.423891 14 C 3.146565 3.448354 4.036329 2.676658 3.199327 15 H 4.036710 4.165678 5.000161 3.479737 4.042919 16 H 3.447962 4.023266 4.164746 2.777024 2.921783 6 7 8 9 10 6 C 0.000000 7 H 1.075997 0.000000 8 H 1.074239 1.801417 0.000000 9 C 3.146349 4.036485 3.447510 0.000000 10 H 3.448067 4.165417 4.022804 1.074240 0.000000 11 H 4.036064 4.999908 4.164260 1.076009 1.801434 12 C 2.676209 3.479302 2.776150 1.389242 2.127421 13 H 3.198701 4.042318 2.920603 2.121275 3.056501 14 C 2.019937 2.456897 2.391752 2.412475 2.705939 15 H 2.457035 2.631790 2.545528 3.378473 3.756939 16 H 2.392142 2.545817 3.106444 2.705881 2.556697 11 12 13 14 15 11 H 0.000000 12 C 2.130162 0.000000 13 H 2.437489 1.075861 0.000000 14 C 3.378583 1.389369 2.121214 0.000000 15 H 4.251512 2.130130 2.437220 1.075999 0.000000 16 H 3.757010 2.127443 3.056396 1.074232 1.801361 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.978780 -1.204729 0.256452 2 1 0 0.825073 -1.277090 1.317164 3 1 0 1.304078 -2.123567 -0.199220 4 6 0 1.412549 0.002201 -0.277444 5 1 0 1.804627 0.003127 -1.279307 6 6 0 0.974753 1.207614 0.256984 7 1 0 1.297503 2.127693 -0.198050 8 1 0 0.820036 1.279219 1.317608 9 6 0 -0.975099 -1.207735 -0.256519 10 1 0 -0.820694 -1.279880 -1.317154 11 1 0 -1.297275 -2.127707 0.199165 12 6 0 -1.412351 -0.002101 0.277570 13 1 0 -1.804100 -0.002335 1.279572 14 6 0 -0.978682 1.204738 -0.257049 15 1 0 -1.304314 2.123799 0.197995 16 1 0 -0.824642 1.276814 -1.317733 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906445 4.0346033 2.4718857 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7676555729 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\chair and boat Transition states\chairTS_guess_optfreqtoTSBerny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000033 0.000048 0.000786 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322351 A.U. after 9 cycles NFock= 9 Conv=0.26D-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 0.000128130 0.000005096 0.000028928 2 1 -0.000023754 -0.000024558 0.000017615 3 1 -0.000004108 -0.000026569 0.000009104 4 6 -0.000063995 0.000048569 -0.000028800 5 1 0.000002162 0.000000823 -0.000002339 6 6 0.000001124 0.000030490 -0.000013139 7 1 -0.000007781 0.000011286 0.000006631 8 1 0.000026236 -0.000012870 -0.000002190 9 6 -0.000024801 -0.000015045 -0.000000254 10 1 -0.000027927 0.000023592 0.000006755 11 1 -0.000008563 0.000014010 0.000001284 12 6 -0.000022553 0.000016065 -0.000019014 13 1 -0.000007952 -0.000017410 -0.000006810 14 6 0.000008501 -0.000037009 0.000010764 15 1 0.000026582 0.000004956 0.000003757 16 1 -0.000001301 -0.000021426 -0.000012293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128130 RMS 0.000027387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062574 RMS 0.000015216 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05571 0.00804 0.00949 0.01309 0.01393 Eigenvalues --- 0.01576 0.01946 0.02261 0.02460 0.02731 Eigenvalues --- 0.02961 0.03515 0.04200 0.04781 0.05455 Eigenvalues --- 0.06083 0.06216 0.06351 0.06945 0.07117 Eigenvalues --- 0.07417 0.08717 0.09438 0.11989 0.13589 Eigenvalues --- 0.13741 0.13987 0.16111 0.31535 0.32092 Eigenvalues --- 0.36383 0.37046 0.38762 0.39002 0.39680 Eigenvalues --- 0.39808 0.40299 0.40397 0.40471 0.43286 Eigenvalues --- 0.48928 0.53824 Eigenvectors required to have negative eigenvalues: R12 R4 D4 D30 A19 1 0.53337 -0.40357 0.17904 0.15810 0.14834 D40 A3 R15 R9 R3 1 0.14783 0.14542 0.14248 -0.13976 0.13476 RFO step: Lambda0=1.085480360D-08 Lambda=-2.44955076D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029852 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03000 0.00001 0.00000 0.00002 0.00002 2.03002 R2 2.03330 0.00001 0.00000 0.00002 0.00002 2.03332 R3 2.62521 0.00006 0.00000 0.00012 0.00012 2.62533 R4 3.81743 0.00003 0.00000 0.00064 0.00064 3.81807 R5 4.51956 0.00002 0.00000 0.00075 0.00075 4.52031 R6 4.52032 0.00001 0.00000 0.00026 0.00026 4.52058 R7 4.80906 0.00001 0.00000 0.00073 0.00073 4.80979 R8 2.03306 0.00000 0.00000 0.00001 0.00001 2.03307 R9 2.62550 -0.00001 0.00000 -0.00016 -0.00016 2.62534 R10 2.03334 0.00001 0.00000 0.00000 0.00000 2.03334 R11 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R12 3.81713 -0.00001 0.00000 0.00080 0.00080 3.81793 R13 2.03002 -0.00002 0.00000 -0.00001 -0.00001 2.03001 R14 2.03336 -0.00001 0.00000 -0.00003 -0.00003 2.03333 R15 2.62529 -0.00003 0.00000 0.00004 0.00004 2.62533 R16 2.03308 -0.00001 0.00000 -0.00002 -0.00002 2.03306 R17 2.62553 -0.00002 0.00000 -0.00015 -0.00015 2.62537 R18 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03334 R19 2.03000 0.00001 0.00000 0.00001 0.00001 2.03001 A1 1.98658 -0.00002 0.00000 -0.00004 -0.00004 1.98654 A2 2.07451 0.00004 0.00000 0.00034 0.00034 2.07485 A3 2.14112 -0.00002 0.00000 -0.00025 -0.00025 2.14087 A4 2.07688 0.00001 0.00000 0.00014 0.00014 2.07703 A5 1.75545 -0.00002 0.00000 -0.00025 -0.00025 1.75520 A6 1.77798 -0.00002 0.00000 -0.00036 -0.00036 1.77763 A7 1.58016 -0.00002 0.00000 -0.00053 -0.00053 1.57963 A8 2.06284 -0.00001 0.00000 -0.00007 -0.00007 2.06277 A9 2.10314 0.00001 0.00000 0.00009 0.00009 2.10322 A10 2.06269 0.00000 0.00000 0.00011 0.00011 2.06280 A11 2.07681 0.00001 0.00000 0.00025 0.00025 2.07706 A12 2.07487 -0.00001 0.00000 -0.00013 -0.00013 2.07475 A13 1.77788 -0.00003 0.00000 -0.00027 -0.00027 1.77762 A14 1.98640 0.00000 0.00000 0.00008 0.00008 1.98648 A15 1.75552 0.00001 0.00000 -0.00021 -0.00021 1.75532 A16 1.68310 0.00002 0.00000 0.00012 0.00012 1.68322 A17 1.75517 0.00001 0.00000 0.00012 0.00012 1.75529 A18 1.77778 0.00000 0.00000 -0.00006 -0.00006 1.77772 A19 2.14056 0.00000 0.00000 0.00012 0.00012 2.14068 A20 1.49265 0.00000 0.00000 0.00020 0.00020 1.49285 A21 1.57990 0.00001 0.00000 -0.00015 -0.00015 1.57975 A22 1.98641 0.00002 0.00000 0.00012 0.00011 1.98652 A23 2.07499 -0.00002 0.00000 -0.00016 -0.00016 2.07483 A24 2.07709 -0.00001 0.00000 -0.00004 -0.00004 2.07705 A25 1.27505 0.00000 0.00000 -0.00024 -0.00024 1.27481 A26 2.06289 -0.00001 0.00000 -0.00005 -0.00005 2.06284 A27 2.10325 -0.00001 0.00000 -0.00008 -0.00008 2.10317 A28 2.06261 0.00002 0.00000 0.00017 0.00017 2.06278 A29 1.77744 0.00004 0.00000 0.00020 0.00020 1.77763 A30 1.75568 -0.00003 0.00000 -0.00041 -0.00041 1.75527 A31 1.68354 -0.00001 0.00000 -0.00027 -0.00027 1.68326 A32 2.07686 0.00000 0.00000 0.00015 0.00015 2.07702 A33 2.07485 -0.00001 0.00000 -0.00010 -0.00010 2.07475 A34 1.98631 0.00001 0.00000 0.00020 0.00020 1.98651 D1 2.87036 0.00002 0.00000 0.00060 0.00060 2.87096 D2 -0.62615 0.00003 0.00000 0.00103 0.00103 -0.62512 D3 0.31553 -0.00002 0.00000 -0.00021 -0.00021 0.31533 D4 3.10221 -0.00001 0.00000 0.00022 0.00022 3.10243 D5 -1.59264 0.00001 0.00000 0.00027 0.00027 -1.59237 D6 1.19404 0.00002 0.00000 0.00070 0.00070 1.19474 D7 -1.17117 0.00000 0.00000 0.00007 0.00007 -1.17110 D8 1.61551 0.00001 0.00000 0.00049 0.00049 1.61600 D9 1.03431 0.00000 0.00000 -0.00038 -0.00038 1.03393 D10 -3.10381 -0.00001 0.00000 -0.00040 -0.00040 -3.10421 D11 -3.10386 -0.00001 0.00000 -0.00044 -0.00044 -3.10430 D12 -0.95880 -0.00001 0.00000 -0.00046 -0.00046 -0.95925 D13 -3.10280 0.00001 0.00000 0.00004 0.00004 -3.10276 D14 0.62541 0.00001 0.00000 -0.00035 -0.00035 0.62506 D15 -1.19464 0.00000 0.00000 -0.00028 -0.00028 -1.19492 D16 -0.31609 0.00001 0.00000 0.00043 0.00043 -0.31566 D17 -2.87107 0.00001 0.00000 0.00004 0.00004 -2.87103 D18 1.59207 0.00001 0.00000 0.00011 0.00011 1.59218 D19 0.95985 -0.00001 0.00000 -0.00027 -0.00027 0.95958 D20 3.10474 0.00000 0.00000 -0.00019 -0.00019 3.10455 D21 -1.15822 0.00000 0.00000 -0.00014 -0.00014 -1.15835 D22 3.10479 0.00000 0.00000 -0.00018 -0.00018 3.10461 D23 -1.03351 0.00000 0.00000 -0.00009 -0.00009 -1.03361 D24 0.98671 0.00001 0.00000 -0.00004 -0.00004 0.98667 D25 -1.15822 0.00001 0.00000 -0.00011 -0.00011 -1.15833 D26 0.98666 0.00001 0.00000 -0.00002 -0.00002 0.98664 D27 3.00689 0.00001 0.00000 0.00003 0.00003 3.00692 D28 0.29900 0.00000 0.00000 0.00034 0.00034 0.29935 D29 -1.45418 -0.00001 0.00000 -0.00007 -0.00007 -1.45426 D30 2.24432 0.00000 0.00000 0.00008 0.00008 2.24440 D31 -1.59235 -0.00001 0.00000 -0.00004 -0.00004 -1.59239 D32 1.19455 -0.00001 0.00000 0.00014 0.00014 1.19470 D33 -1.17105 0.00000 0.00000 -0.00010 -0.00010 -1.17115 D34 1.61586 0.00000 0.00000 0.00008 0.00008 1.61594 D35 2.87114 0.00000 0.00000 -0.00007 -0.00007 2.87107 D36 -0.62514 0.00000 0.00000 0.00011 0.00011 -0.62503 D37 0.31543 0.00000 0.00000 0.00005 0.00005 0.31548 D38 3.10233 0.00000 0.00000 0.00023 0.00023 3.10257 D39 -1.19502 0.00000 0.00000 0.00018 0.00018 -1.19484 D40 -3.10310 0.00001 0.00000 0.00049 0.00049 -3.10261 D41 0.62526 0.00001 0.00000 -0.00006 -0.00006 0.62520 D42 1.59194 -0.00001 0.00000 0.00032 0.00032 1.59226 D43 -0.31613 0.00001 0.00000 0.00062 0.00062 -0.31551 D44 -2.87097 0.00000 0.00000 0.00008 0.00008 -2.87089 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001042 0.001800 YES RMS Displacement 0.000299 0.001200 YES Predicted change in Energy=-1.170470D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3892 -DE/DX = 0.0001 ! ! R4 R(1,9) 2.0201 -DE/DX = 0.0 ! ! R5 R(1,10) 2.3917 -DE/DX = 0.0 ! ! R6 R(2,9) 2.3921 -DE/DX = 0.0 ! ! R7 R(3,10) 2.5448 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R9 R(4,6) 1.3894 -DE/DX = 0.0 ! ! R10 R(6,7) 1.076 -DE/DX = 0.0 ! ! R11 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R12 R(6,14) 2.0199 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0742 -DE/DX = 0.0 ! ! R14 R(9,11) 1.076 -DE/DX = 0.0 ! ! R15 R(9,12) 1.3892 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R17 R(12,14) 1.3894 -DE/DX = 0.0 ! ! R18 R(14,15) 1.076 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8224 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8608 -DE/DX = 0.0 ! ! A3 A(2,1,10) 122.6771 -DE/DX = 0.0 ! ! A4 A(3,1,4) 118.9965 -DE/DX = 0.0 ! ! A5 A(3,1,9) 100.5799 -DE/DX = 0.0 ! ! A6 A(4,1,9) 101.871 -DE/DX = 0.0 ! ! A7 A(4,1,10) 90.5366 -DE/DX = 0.0 ! ! A8 A(1,4,5) 118.1921 -DE/DX = 0.0 ! ! A9 A(1,4,6) 120.5008 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.1834 -DE/DX = 0.0 ! ! A11 A(4,6,7) 118.9927 -DE/DX = 0.0 ! ! A12 A(4,6,8) 118.8815 -DE/DX = 0.0 ! ! A13 A(4,6,14) 101.8652 -DE/DX = 0.0 ! ! A14 A(7,6,8) 113.8121 -DE/DX = 0.0 ! ! A15 A(7,6,14) 100.5841 -DE/DX = 0.0 ! ! A16 A(8,6,14) 96.4345 -DE/DX = 0.0 ! ! A17 A(1,9,11) 100.5641 -DE/DX = 0.0 ! ! A18 A(1,9,12) 101.8593 -DE/DX = 0.0 ! ! A19 A(2,9,10) 122.645 -DE/DX = 0.0 ! ! A20 A(2,9,11) 85.5225 -DE/DX = 0.0 ! ! A21 A(2,9,12) 90.5217 -DE/DX = 0.0 ! ! A22 A(10,9,11) 113.8127 -DE/DX = 0.0 ! ! A23 A(10,9,12) 118.888 -DE/DX = 0.0 ! ! A24 A(11,9,12) 119.0083 -DE/DX = 0.0 ! ! A25 A(3,10,9) 73.0548 -DE/DX = 0.0 ! ! A26 A(9,12,13) 118.1948 -DE/DX = 0.0 ! ! A27 A(9,12,14) 120.5073 -DE/DX = 0.0 ! ! A28 A(13,12,14) 118.1786 -DE/DX = 0.0 ! ! A29 A(6,14,12) 101.8396 -DE/DX = 0.0 ! ! A30 A(6,14,15) 100.5931 -DE/DX = 0.0 ! ! A31 A(6,14,16) 96.4595 -DE/DX = 0.0 ! ! A32 A(12,14,15) 118.9954 -DE/DX = 0.0 ! ! A33 A(12,14,16) 118.8801 -DE/DX = 0.0 ! ! A34 A(15,14,16) 113.807 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 164.4596 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -35.8756 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 18.0787 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 177.7435 -DE/DX = 0.0 ! ! D5 D(9,1,4,5) -91.2514 -DE/DX = 0.0 ! ! D6 D(9,1,4,6) 68.4134 -DE/DX = 0.0 ! ! D7 D(10,1,4,5) -67.1029 -DE/DX = 0.0 ! ! D8 D(10,1,4,6) 92.5619 -DE/DX = 0.0 ! ! D9 D(3,1,9,11) 59.2617 -DE/DX = 0.0 ! ! D10 D(3,1,9,12) -177.8353 -DE/DX = 0.0 ! ! D11 D(4,1,9,11) -177.838 -DE/DX = 0.0 ! ! D12 D(4,1,9,12) -54.9349 -DE/DX = 0.0 ! ! D13 D(1,4,6,7) -177.7773 -DE/DX = 0.0 ! ! D14 D(1,4,6,8) 35.8331 -DE/DX = 0.0 ! ! D15 D(1,4,6,14) -68.4476 -DE/DX = 0.0 ! ! D16 D(5,4,6,7) -18.1108 -DE/DX = 0.0 ! ! D17 D(5,4,6,8) -164.5003 -DE/DX = 0.0 ! ! D18 D(5,4,6,14) 91.219 -DE/DX = 0.0 ! ! D19 D(4,6,14,12) 54.9956 -DE/DX = 0.0 ! ! D20 D(4,6,14,15) 177.8883 -DE/DX = 0.0 ! ! D21 D(4,6,14,16) -66.3611 -DE/DX = 0.0 ! ! D22 D(7,6,14,12) 177.8913 -DE/DX = 0.0 ! ! D23 D(7,6,14,15) -59.216 -DE/DX = 0.0 ! ! D24 D(7,6,14,16) 56.5346 -DE/DX = 0.0 ! ! D25 D(8,6,14,12) -66.3614 -DE/DX = 0.0 ! ! D26 D(8,6,14,15) 56.5314 -DE/DX = 0.0 ! ! D27 D(8,6,14,16) 172.2819 -DE/DX = 0.0 ! ! D28 D(2,9,10,3) 17.1316 -DE/DX = 0.0 ! ! D29 D(11,9,10,3) -83.3186 -DE/DX = 0.0 ! ! D30 D(12,9,10,3) 128.59 -DE/DX = 0.0 ! ! D31 D(1,9,12,13) -91.2352 -DE/DX = 0.0 ! ! D32 D(1,9,12,14) 68.4427 -DE/DX = 0.0 ! ! D33 D(2,9,12,13) -67.096 -DE/DX = 0.0 ! ! D34 D(2,9,12,14) 92.5819 -DE/DX = 0.0 ! ! D35 D(10,9,12,13) 164.5042 -DE/DX = 0.0 ! ! D36 D(10,9,12,14) -35.8179 -DE/DX = 0.0 ! ! D37 D(11,9,12,13) 18.0728 -DE/DX = 0.0 ! ! D38 D(11,9,12,14) 177.7507 -DE/DX = 0.0 ! ! D39 D(9,12,14,6) -68.4694 -DE/DX = 0.0 ! ! D40 D(9,12,14,15) -177.7943 -DE/DX = 0.0 ! ! D41 D(9,12,14,16) 35.8247 -DE/DX = 0.0 ! ! D42 D(13,12,14,6) 91.2116 -DE/DX = 0.0 ! ! D43 D(13,12,14,15) -18.1132 -DE/DX = 0.0 ! ! D44 D(13,12,14,16) -164.4942 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.539355 -2.445830 0.646504 2 1 0 2.815172 -2.494052 1.683601 3 1 0 2.703430 -3.363977 0.110028 4 6 0 2.673875 -1.238670 -0.027697 5 1 0 2.643539 -1.250965 -1.103050 6 6 0 2.423753 -0.036380 0.622102 7 1 0 2.500277 0.882214 0.067035 8 1 0 2.691917 0.059160 1.657934 9 6 0 0.542605 -2.538533 0.938372 10 1 0 0.274174 -2.634625 -0.097342 11 1 0 0.466857 -3.456979 1.493812 12 6 0 0.292841 -1.336011 1.587643 13 1 0 0.323501 -1.323008 2.662989 14 6 0 0.426992 -0.128965 0.912818 15 1 0 0.262353 0.789373 1.448844 16 1 0 0.151504 -0.081016 -0.124381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074230 0.000000 3 H 1.075974 1.801497 0.000000 4 C 1.389201 2.127085 2.129970 0.000000 5 H 2.121201 3.056165 2.437204 1.075851 0.000000 6 C 2.412346 2.705576 3.378364 1.389352 2.121243 7 H 3.378341 3.756543 4.251265 2.130084 2.437227 8 H 2.705780 2.556314 3.756863 2.127449 3.056436 9 C 2.020097 2.392051 2.456965 2.676797 3.199868 10 H 2.391651 3.106153 2.544846 2.777067 2.922302 11 H 2.456746 2.545158 2.631685 3.479484 4.043282 12 C 2.676615 2.777124 3.479502 2.878909 3.573911 13 H 3.199523 2.922151 4.043170 3.573675 4.423891 14 C 3.146565 3.448354 4.036329 2.676658 3.199327 15 H 4.036710 4.165678 5.000161 3.479737 4.042919 16 H 3.447962 4.023266 4.164746 2.777024 2.921783 6 7 8 9 10 6 C 0.000000 7 H 1.075997 0.000000 8 H 1.074239 1.801417 0.000000 9 C 3.146349 4.036485 3.447510 0.000000 10 H 3.448067 4.165417 4.022804 1.074240 0.000000 11 H 4.036064 4.999908 4.164260 1.076009 1.801434 12 C 2.676209 3.479302 2.776150 1.389242 2.127421 13 H 3.198701 4.042318 2.920603 2.121275 3.056501 14 C 2.019937 2.456897 2.391752 2.412475 2.705939 15 H 2.457035 2.631790 2.545528 3.378473 3.756939 16 H 2.392142 2.545817 3.106444 2.705881 2.556697 11 12 13 14 15 11 H 0.000000 12 C 2.130162 0.000000 13 H 2.437489 1.075861 0.000000 14 C 3.378583 1.389369 2.121214 0.000000 15 H 4.251512 2.130130 2.437220 1.075999 0.000000 16 H 3.757010 2.127443 3.056396 1.074232 1.801361 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.978780 -1.204729 0.256452 2 1 0 0.825073 -1.277090 1.317164 3 1 0 1.304078 -2.123567 -0.199220 4 6 0 1.412549 0.002201 -0.277444 5 1 0 1.804627 0.003127 -1.279307 6 6 0 0.974753 1.207614 0.256984 7 1 0 1.297503 2.127693 -0.198050 8 1 0 0.820036 1.279219 1.317608 9 6 0 -0.975099 -1.207735 -0.256519 10 1 0 -0.820694 -1.279880 -1.317154 11 1 0 -1.297275 -2.127707 0.199165 12 6 0 -1.412351 -0.002101 0.277570 13 1 0 -1.804100 -0.002335 1.279572 14 6 0 -0.978682 1.204738 -0.257049 15 1 0 -1.304314 2.123799 0.197995 16 1 0 -0.824642 1.276814 -1.317733 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906445 4.0346033 2.4718857 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15037 Alpha occ. eigenvalues -- -11.15032 -1.10056 -1.03223 -0.95527 -0.87202 Alpha occ. eigenvalues -- -0.76462 -0.74764 -0.65470 -0.63081 -0.60686 Alpha occ. eigenvalues -- -0.57222 -0.52886 -0.50793 -0.50756 -0.50296 Alpha occ. eigenvalues -- -0.47900 -0.33721 -0.28101 Alpha virt. eigenvalues -- 0.14406 0.20690 0.28001 0.28799 0.30969 Alpha virt. eigenvalues -- 0.32787 0.33098 0.34117 0.37754 0.38025 Alpha virt. eigenvalues -- 0.38456 0.38822 0.41869 0.53023 0.53983 Alpha virt. eigenvalues -- 0.57305 0.57355 0.87999 0.88843 0.89375 Alpha virt. eigenvalues -- 0.93601 0.97946 0.98263 1.06955 1.07132 Alpha virt. eigenvalues -- 1.07493 1.09167 1.12131 1.14704 1.20027 Alpha virt. eigenvalues -- 1.26123 1.28949 1.29575 1.31543 1.33174 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40631 1.41957 1.43380 Alpha virt. eigenvalues -- 1.45967 1.48840 1.61269 1.62724 1.67693 Alpha virt. eigenvalues -- 1.77729 1.95869 2.00064 2.28249 2.30820 Alpha virt. eigenvalues -- 2.75411 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373410 0.397097 0.387647 0.438474 -0.042393 -0.112864 2 H 0.397097 0.474414 -0.024075 -0.049749 0.002276 0.000550 3 H 0.387647 -0.024075 0.471778 -0.044499 -0.002383 0.003388 4 C 0.438474 -0.049749 -0.044499 5.303816 0.407705 0.438382 5 H -0.042393 0.002276 -0.002383 0.407705 0.468781 -0.042396 6 C -0.112864 0.000550 0.003388 0.438382 -0.042396 5.373294 7 H 0.003388 -0.000042 -0.000062 -0.044486 -0.002380 0.387633 8 H 0.000559 0.001855 -0.000042 -0.049697 0.002274 0.397070 9 C 0.093158 -0.021024 -0.010550 -0.055827 0.000220 -0.018451 10 H -0.021035 0.000960 -0.000565 -0.006389 0.000397 0.000461 11 H -0.010552 -0.000566 -0.000293 0.001085 -0.000016 0.000187 12 C -0.055842 -0.006396 0.001086 -0.052698 0.000009 -0.055906 13 H 0.000218 0.000398 -0.000016 0.000011 0.000004 0.000217 14 C -0.018443 0.000460 0.000187 -0.055847 0.000215 0.093454 15 H 0.000187 -0.000011 0.000000 0.001085 -0.000016 -0.010558 16 H 0.000461 -0.000005 -0.000011 -0.006385 0.000398 -0.021017 7 8 9 10 11 12 1 C 0.003388 0.000559 0.093158 -0.021035 -0.010552 -0.055842 2 H -0.000042 0.001855 -0.021024 0.000960 -0.000566 -0.006396 3 H -0.000062 -0.000042 -0.010550 -0.000565 -0.000293 0.001086 4 C -0.044486 -0.049697 -0.055827 -0.006389 0.001085 -0.052698 5 H -0.002380 0.002274 0.000220 0.000397 -0.000016 0.000009 6 C 0.387633 0.397070 -0.018451 0.000461 0.000187 -0.055906 7 H 0.471783 -0.024080 0.000187 -0.000011 0.000000 0.001086 8 H -0.024080 0.474428 0.000462 -0.000005 -0.000011 -0.006405 9 C 0.000187 0.000462 5.373281 0.397088 0.387635 0.438539 10 H -0.000011 -0.000005 0.397088 0.474354 -0.024083 -0.049696 11 H 0.000000 -0.000011 0.387635 -0.024083 0.471760 -0.044481 12 C 0.001086 -0.006405 0.438539 -0.049696 -0.044481 5.303792 13 H -0.000016 0.000399 -0.042377 0.002273 -0.002379 0.407695 14 C -0.010562 -0.021054 -0.112820 0.000553 0.003385 0.438345 15 H -0.000292 -0.000563 0.003386 -0.000042 -0.000062 -0.044486 16 H -0.000563 0.000961 0.000555 0.001852 -0.000042 -0.049695 13 14 15 16 1 C 0.000218 -0.018443 0.000187 0.000461 2 H 0.000398 0.000460 -0.000011 -0.000005 3 H -0.000016 0.000187 0.000000 -0.000011 4 C 0.000011 -0.055847 0.001085 -0.006385 5 H 0.000004 0.000215 -0.000016 0.000398 6 C 0.000217 0.093454 -0.010558 -0.021017 7 H -0.000016 -0.010562 -0.000292 -0.000563 8 H 0.000399 -0.021054 -0.000563 0.000961 9 C -0.042377 -0.112820 0.003386 0.000555 10 H 0.002273 0.000553 -0.000042 0.001852 11 H -0.002379 0.003385 -0.000062 -0.000042 12 C 0.407695 0.438345 -0.044486 -0.049695 13 H 0.468743 -0.042399 -0.002380 0.002274 14 C -0.042399 5.373298 0.387633 0.397062 15 H -0.002380 0.387633 0.471786 -0.024087 16 H 0.002274 0.397062 -0.024087 0.474388 Mulliken charges: 1 1 C -0.433470 2 H 0.223858 3 H 0.218409 4 C -0.224979 5 H 0.207304 6 C -0.433444 7 H 0.218418 8 H 0.223849 9 C -0.433462 10 H 0.223887 11 H 0.218433 12 C -0.224946 13 H 0.207335 14 C -0.433467 15 H 0.218421 16 H 0.223853 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008798 4 C -0.017674 6 C 0.008823 9 C 0.008858 12 C -0.017611 14 C 0.008807 Electronic spatial extent (au): = 569.8451 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0005 Y= 0.0002 Z= 0.0000 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3751 YY= -35.6422 ZZ= -36.8775 XY= -0.0150 XZ= -2.0264 YZ= -0.0027 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4102 YY= 3.3227 ZZ= 2.0874 XY= -0.0150 XZ= -2.0264 YZ= -0.0027 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0011 YYY= -0.0016 ZZZ= 0.0005 XYY= -0.0017 XXY= 0.0055 XXZ= -0.0015 XZZ= -0.0010 YZZ= -0.0014 YYZ= -0.0021 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5685 YYYY= -308.2472 ZZZZ= -86.4892 XXXY= -0.1021 XXXZ= -13.2391 YYYX= -0.0317 YYYZ= -0.0175 ZZZX= -2.6551 ZZZY= -0.0037 XXYY= -111.4715 XXZZ= -73.4534 YYZZ= -68.8234 XXYZ= -0.0097 YYXZ= -4.0259 ZZXY= -0.0061 N-N= 2.317676555729D+02 E-N=-1.001876271391D+03 KE= 2.312270796309D+02 1|1| IMPERIAL COLLEGE-CHWS-294|FTS|RHF|3-21G|C6H10|AM5713|27-Jan-2016| 0||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity integral= grid=ultrafine||ChairTS_guess_Opt+FreqtoTSBerny||0,1|C,2.5393551649,-2 .4458304109,0.6465036471|H,2.8151717562,-2.4940517021,1.6836010651|H,2 .7034302395,-3.3639773048,0.1100276432|C,2.6738746406,-1.2386696262,-0 .0276966278|H,2.6435392151,-1.2509648343,-1.1030498148|C,2.4237529505, -0.036379919,0.622101987|H,2.5002766435,0.8822135773,0.0670351123|H,2. 6919170603,0.0591602516,1.6579342828|C,0.5426048242,-2.5385326891,0.93 83717017|H,0.2741744925,-2.6346246232,-0.0973422079|H,0.4668574846,-3. 4569788411,1.493812078|C,0.2928414594,-1.336010995,1.5876433201|H,0.32 35010119,-1.3230084138,2.6629886301|C,0.4269915414,-0.1289646939,0.912 8179101|H,0.2623531503,0.7893732396,1.4488443188|H,0.1515039152,-0.081 0157852,-0.1243807658||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6193 224|RMSD=2.634e-009|RMSF=2.739e-005|Dipole=-0.0001961,0.0000514,0.0000 754|Quadrupole=-4.2399011,2.4557718,1.7841292,-0.3127265,0.9594242,0.0 395944|PG=C01 [X(C6H10)]||@ LENDING MONEY TO FRIENDS CAUSES THEM TO LOSE THEIR MEMORIES. -- PETER'S THEORY OF RECIPROCAL INHIBITION OF FISCAL RECALL Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 27 09:09:14 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-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\am5713\Desktop\Computational TS\chair and boat Transition states\chairTS_guess_optfreqtoTSBerny.chk" ------------------------------- ChairTS_guess_Opt+FreqtoTSBerny ------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.5393551649,-2.4458304109,0.6465036471 H,0,2.8151717562,-2.4940517021,1.6836010651 H,0,2.7034302395,-3.3639773048,0.1100276432 C,0,2.6738746406,-1.2386696262,-0.0276966278 H,0,2.6435392151,-1.2509648343,-1.1030498148 C,0,2.4237529505,-0.036379919,0.622101987 H,0,2.5002766435,0.8822135773,0.0670351123 H,0,2.6919170603,0.0591602516,1.6579342828 C,0,0.5426048242,-2.5385326891,0.9383717017 H,0,0.2741744925,-2.6346246232,-0.0973422079 H,0,0.4668574846,-3.4569788411,1.493812078 C,0,0.2928414594,-1.336010995,1.5876433201 H,0,0.3235010119,-1.3230084138,2.6629886301 C,0,0.4269915414,-0.1289646939,0.9128179101 H,0,0.2623531503,0.7893732396,1.4488443188 H,0,0.1515039152,-0.0810157852,-0.1243807658 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3892 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.0201 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.3917 calculate D2E/DX2 analytically ! ! R6 R(2,9) 2.3921 calculate D2E/DX2 analytically ! ! R7 R(3,10) 2.5448 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.0759 calculate D2E/DX2 analytically ! ! R9 R(4,6) 1.3894 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R11 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(6,14) 2.0199 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0742 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.076 calculate D2E/DX2 analytically ! ! R15 R(9,12) 1.3892 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0759 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.3894 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8224 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8608 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 122.6771 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 118.9965 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 100.5799 calculate D2E/DX2 analytically ! ! A6 A(4,1,9) 101.871 calculate D2E/DX2 analytically ! ! A7 A(4,1,10) 90.5366 calculate D2E/DX2 analytically ! ! A8 A(1,4,5) 118.1921 calculate D2E/DX2 analytically ! ! A9 A(1,4,6) 120.5008 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 118.1834 calculate D2E/DX2 analytically ! ! A11 A(4,6,7) 118.9927 calculate D2E/DX2 analytically ! ! A12 A(4,6,8) 118.8815 calculate D2E/DX2 analytically ! ! A13 A(4,6,14) 101.8652 calculate D2E/DX2 analytically ! ! A14 A(7,6,8) 113.8121 calculate D2E/DX2 analytically ! ! A15 A(7,6,14) 100.5841 calculate D2E/DX2 analytically ! ! A16 A(8,6,14) 96.4345 calculate D2E/DX2 analytically ! ! A17 A(1,9,11) 100.5641 calculate D2E/DX2 analytically ! ! A18 A(1,9,12) 101.8593 calculate D2E/DX2 analytically ! ! A19 A(2,9,10) 122.645 calculate D2E/DX2 analytically ! ! A20 A(2,9,11) 85.5225 calculate D2E/DX2 analytically ! ! A21 A(2,9,12) 90.5217 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 113.8127 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 118.888 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 119.0083 calculate D2E/DX2 analytically ! ! A25 A(3,10,9) 73.0548 calculate D2E/DX2 analytically ! ! A26 A(9,12,13) 118.1948 calculate D2E/DX2 analytically ! ! A27 A(9,12,14) 120.5073 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 118.1786 calculate D2E/DX2 analytically ! ! A29 A(6,14,12) 101.8396 calculate D2E/DX2 analytically ! ! A30 A(6,14,15) 100.5931 calculate D2E/DX2 analytically ! ! A31 A(6,14,16) 96.4595 calculate D2E/DX2 analytically ! ! A32 A(12,14,15) 118.9954 calculate D2E/DX2 analytically ! ! A33 A(12,14,16) 118.8801 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 113.807 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 164.4596 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -35.8756 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 18.0787 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 177.7435 calculate D2E/DX2 analytically ! ! D5 D(9,1,4,5) -91.2514 calculate D2E/DX2 analytically ! ! D6 D(9,1,4,6) 68.4134 calculate D2E/DX2 analytically ! ! D7 D(10,1,4,5) -67.1029 calculate D2E/DX2 analytically ! ! D8 D(10,1,4,6) 92.5619 calculate D2E/DX2 analytically ! ! D9 D(3,1,9,11) 59.2617 calculate D2E/DX2 analytically ! ! D10 D(3,1,9,12) -177.8353 calculate D2E/DX2 analytically ! ! D11 D(4,1,9,11) -177.838 calculate D2E/DX2 analytically ! ! D12 D(4,1,9,12) -54.9349 calculate D2E/DX2 analytically ! ! D13 D(1,4,6,7) -177.7773 calculate D2E/DX2 analytically ! ! D14 D(1,4,6,8) 35.8331 calculate D2E/DX2 analytically ! ! D15 D(1,4,6,14) -68.4476 calculate D2E/DX2 analytically ! ! D16 D(5,4,6,7) -18.1108 calculate D2E/DX2 analytically ! ! D17 D(5,4,6,8) -164.5003 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,14) 91.219 calculate D2E/DX2 analytically ! ! D19 D(4,6,14,12) 54.9956 calculate D2E/DX2 analytically ! ! D20 D(4,6,14,15) 177.8883 calculate D2E/DX2 analytically ! ! D21 D(4,6,14,16) -66.3611 calculate D2E/DX2 analytically ! ! D22 D(7,6,14,12) 177.8913 calculate D2E/DX2 analytically ! ! D23 D(7,6,14,15) -59.216 calculate D2E/DX2 analytically ! ! D24 D(7,6,14,16) 56.5346 calculate D2E/DX2 analytically ! ! D25 D(8,6,14,12) -66.3614 calculate D2E/DX2 analytically ! ! D26 D(8,6,14,15) 56.5314 calculate D2E/DX2 analytically ! ! D27 D(8,6,14,16) 172.2819 calculate D2E/DX2 analytically ! ! D28 D(2,9,10,3) 17.1316 calculate D2E/DX2 analytically ! ! D29 D(11,9,10,3) -83.3186 calculate D2E/DX2 analytically ! ! D30 D(12,9,10,3) 128.59 calculate D2E/DX2 analytically ! ! D31 D(1,9,12,13) -91.2352 calculate D2E/DX2 analytically ! ! D32 D(1,9,12,14) 68.4427 calculate D2E/DX2 analytically ! ! D33 D(2,9,12,13) -67.096 calculate D2E/DX2 analytically ! ! D34 D(2,9,12,14) 92.5819 calculate D2E/DX2 analytically ! ! D35 D(10,9,12,13) 164.5042 calculate D2E/DX2 analytically ! ! D36 D(10,9,12,14) -35.8179 calculate D2E/DX2 analytically ! ! D37 D(11,9,12,13) 18.0728 calculate D2E/DX2 analytically ! ! D38 D(11,9,12,14) 177.7507 calculate D2E/DX2 analytically ! ! D39 D(9,12,14,6) -68.4694 calculate D2E/DX2 analytically ! ! D40 D(9,12,14,15) -177.7943 calculate D2E/DX2 analytically ! ! D41 D(9,12,14,16) 35.8247 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,6) 91.2116 calculate D2E/DX2 analytically ! ! D43 D(13,12,14,15) -18.1132 calculate D2E/DX2 analytically ! ! D44 D(13,12,14,16) -164.4942 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 2.539355 -2.445830 0.646504 2 1 0 2.815172 -2.494052 1.683601 3 1 0 2.703430 -3.363977 0.110028 4 6 0 2.673875 -1.238670 -0.027697 5 1 0 2.643539 -1.250965 -1.103050 6 6 0 2.423753 -0.036380 0.622102 7 1 0 2.500277 0.882214 0.067035 8 1 0 2.691917 0.059160 1.657934 9 6 0 0.542605 -2.538533 0.938372 10 1 0 0.274174 -2.634625 -0.097342 11 1 0 0.466857 -3.456979 1.493812 12 6 0 0.292841 -1.336011 1.587643 13 1 0 0.323501 -1.323008 2.662989 14 6 0 0.426992 -0.128965 0.912818 15 1 0 0.262353 0.789373 1.448844 16 1 0 0.151504 -0.081016 -0.124381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074230 0.000000 3 H 1.075974 1.801497 0.000000 4 C 1.389201 2.127085 2.129970 0.000000 5 H 2.121201 3.056165 2.437204 1.075851 0.000000 6 C 2.412346 2.705576 3.378364 1.389352 2.121243 7 H 3.378341 3.756543 4.251265 2.130084 2.437227 8 H 2.705780 2.556314 3.756863 2.127449 3.056436 9 C 2.020097 2.392051 2.456965 2.676797 3.199868 10 H 2.391651 3.106153 2.544846 2.777067 2.922302 11 H 2.456746 2.545158 2.631685 3.479484 4.043282 12 C 2.676615 2.777124 3.479502 2.878909 3.573911 13 H 3.199523 2.922151 4.043170 3.573675 4.423891 14 C 3.146565 3.448354 4.036329 2.676658 3.199327 15 H 4.036710 4.165678 5.000161 3.479737 4.042919 16 H 3.447962 4.023266 4.164746 2.777024 2.921783 6 7 8 9 10 6 C 0.000000 7 H 1.075997 0.000000 8 H 1.074239 1.801417 0.000000 9 C 3.146349 4.036485 3.447510 0.000000 10 H 3.448067 4.165417 4.022804 1.074240 0.000000 11 H 4.036064 4.999908 4.164260 1.076009 1.801434 12 C 2.676209 3.479302 2.776150 1.389242 2.127421 13 H 3.198701 4.042318 2.920603 2.121275 3.056501 14 C 2.019937 2.456897 2.391752 2.412475 2.705939 15 H 2.457035 2.631790 2.545528 3.378473 3.756939 16 H 2.392142 2.545817 3.106444 2.705881 2.556697 11 12 13 14 15 11 H 0.000000 12 C 2.130162 0.000000 13 H 2.437489 1.075861 0.000000 14 C 3.378583 1.389369 2.121214 0.000000 15 H 4.251512 2.130130 2.437220 1.075999 0.000000 16 H 3.757010 2.127443 3.056396 1.074232 1.801361 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.978780 -1.204729 0.256452 2 1 0 0.825073 -1.277090 1.317164 3 1 0 1.304078 -2.123567 -0.199220 4 6 0 1.412549 0.002201 -0.277444 5 1 0 1.804627 0.003127 -1.279307 6 6 0 0.974753 1.207614 0.256984 7 1 0 1.297503 2.127693 -0.198050 8 1 0 0.820036 1.279219 1.317608 9 6 0 -0.975099 -1.207735 -0.256519 10 1 0 -0.820694 -1.279880 -1.317154 11 1 0 -1.297275 -2.127707 0.199165 12 6 0 -1.412351 -0.002101 0.277570 13 1 0 -1.804100 -0.002335 1.279572 14 6 0 -0.978682 1.204738 -0.257049 15 1 0 -1.304314 2.123799 0.197995 16 1 0 -0.824642 1.276814 -1.317733 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906445 4.0346033 2.4718857 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7676555729 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\chair and boat Transition states\chairTS_guess_optfreqtoTSBerny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322351 A.U. after 1 cycles NFock= 1 Conv=0.64D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.73D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.10D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.68D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.70D-08 6.67D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 6.79D-10 6.60D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 9.31D-11 2.75D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.25D-12 4.74D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 7.66D-14 7.85D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-02 1.03D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-03 1.45D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.18D-05 1.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.23D-10 6.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.21D-12 3.91D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 301 with 51 vectors. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15037 Alpha occ. eigenvalues -- -11.15032 -1.10056 -1.03223 -0.95527 -0.87202 Alpha occ. eigenvalues -- -0.76462 -0.74764 -0.65470 -0.63081 -0.60686 Alpha occ. eigenvalues -- -0.57222 -0.52886 -0.50793 -0.50756 -0.50296 Alpha occ. eigenvalues -- -0.47900 -0.33721 -0.28101 Alpha virt. eigenvalues -- 0.14406 0.20690 0.28001 0.28799 0.30969 Alpha virt. eigenvalues -- 0.32787 0.33098 0.34117 0.37754 0.38025 Alpha virt. eigenvalues -- 0.38456 0.38822 0.41869 0.53023 0.53983 Alpha virt. eigenvalues -- 0.57305 0.57355 0.87999 0.88843 0.89375 Alpha virt. eigenvalues -- 0.93601 0.97946 0.98263 1.06955 1.07132 Alpha virt. eigenvalues -- 1.07493 1.09167 1.12131 1.14704 1.20027 Alpha virt. eigenvalues -- 1.26123 1.28949 1.29575 1.31543 1.33174 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40631 1.41957 1.43380 Alpha virt. eigenvalues -- 1.45967 1.48840 1.61269 1.62724 1.67693 Alpha virt. eigenvalues -- 1.77729 1.95869 2.00064 2.28249 2.30820 Alpha virt. eigenvalues -- 2.75411 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373410 0.397097 0.387647 0.438474 -0.042393 -0.112864 2 H 0.397097 0.474414 -0.024075 -0.049749 0.002276 0.000550 3 H 0.387647 -0.024075 0.471778 -0.044499 -0.002383 0.003388 4 C 0.438474 -0.049749 -0.044499 5.303816 0.407705 0.438382 5 H -0.042393 0.002276 -0.002383 0.407705 0.468781 -0.042396 6 C -0.112864 0.000550 0.003388 0.438382 -0.042396 5.373294 7 H 0.003388 -0.000042 -0.000062 -0.044486 -0.002380 0.387633 8 H 0.000559 0.001855 -0.000042 -0.049697 0.002274 0.397070 9 C 0.093158 -0.021024 -0.010550 -0.055827 0.000220 -0.018451 10 H -0.021035 0.000960 -0.000565 -0.006389 0.000397 0.000461 11 H -0.010552 -0.000566 -0.000293 0.001085 -0.000016 0.000187 12 C -0.055842 -0.006396 0.001086 -0.052698 0.000009 -0.055906 13 H 0.000218 0.000398 -0.000016 0.000011 0.000004 0.000217 14 C -0.018443 0.000460 0.000187 -0.055847 0.000215 0.093454 15 H 0.000187 -0.000011 0.000000 0.001085 -0.000016 -0.010558 16 H 0.000461 -0.000005 -0.000011 -0.006385 0.000398 -0.021017 7 8 9 10 11 12 1 C 0.003388 0.000559 0.093158 -0.021035 -0.010552 -0.055842 2 H -0.000042 0.001855 -0.021024 0.000960 -0.000566 -0.006396 3 H -0.000062 -0.000042 -0.010550 -0.000565 -0.000293 0.001086 4 C -0.044486 -0.049697 -0.055827 -0.006389 0.001085 -0.052698 5 H -0.002380 0.002274 0.000220 0.000397 -0.000016 0.000009 6 C 0.387633 0.397070 -0.018451 0.000461 0.000187 -0.055906 7 H 0.471783 -0.024080 0.000187 -0.000011 0.000000 0.001086 8 H -0.024080 0.474428 0.000462 -0.000005 -0.000011 -0.006405 9 C 0.000187 0.000462 5.373281 0.397088 0.387635 0.438539 10 H -0.000011 -0.000005 0.397088 0.474354 -0.024083 -0.049696 11 H 0.000000 -0.000011 0.387635 -0.024083 0.471760 -0.044481 12 C 0.001086 -0.006405 0.438539 -0.049696 -0.044481 5.303792 13 H -0.000016 0.000399 -0.042377 0.002273 -0.002379 0.407695 14 C -0.010562 -0.021054 -0.112820 0.000553 0.003385 0.438345 15 H -0.000292 -0.000563 0.003386 -0.000042 -0.000062 -0.044486 16 H -0.000563 0.000961 0.000555 0.001852 -0.000042 -0.049695 13 14 15 16 1 C 0.000218 -0.018443 0.000187 0.000461 2 H 0.000398 0.000460 -0.000011 -0.000005 3 H -0.000016 0.000187 0.000000 -0.000011 4 C 0.000011 -0.055847 0.001085 -0.006385 5 H 0.000004 0.000215 -0.000016 0.000398 6 C 0.000217 0.093454 -0.010558 -0.021017 7 H -0.000016 -0.010562 -0.000292 -0.000563 8 H 0.000399 -0.021054 -0.000563 0.000961 9 C -0.042377 -0.112820 0.003386 0.000555 10 H 0.002273 0.000553 -0.000042 0.001852 11 H -0.002379 0.003385 -0.000062 -0.000042 12 C 0.407695 0.438345 -0.044486 -0.049695 13 H 0.468743 -0.042399 -0.002380 0.002274 14 C -0.042399 5.373298 0.387633 0.397062 15 H -0.002380 0.387633 0.471786 -0.024087 16 H 0.002274 0.397062 -0.024087 0.474388 Mulliken charges: 1 1 C -0.433470 2 H 0.223858 3 H 0.218409 4 C -0.224979 5 H 0.207304 6 C -0.433444 7 H 0.218418 8 H 0.223849 9 C -0.433462 10 H 0.223887 11 H 0.218432 12 C -0.224946 13 H 0.207335 14 C -0.433467 15 H 0.218421 16 H 0.223853 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008798 4 C -0.017674 6 C 0.008823 9 C 0.008858 12 C -0.017611 14 C 0.008807 APT charges: 1 1 C 0.084403 2 H -0.009751 3 H 0.018028 4 C -0.212682 5 H 0.027444 6 C 0.084334 7 H 0.018010 8 H -0.009760 9 C 0.084092 10 H -0.009672 11 H 0.018089 12 C -0.212528 13 H 0.027459 14 C 0.084268 15 H 0.018010 16 H -0.009742 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092680 4 C -0.185239 6 C 0.092584 9 C 0.092508 12 C -0.185069 14 C 0.092536 Electronic spatial extent (au): = 569.8451 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0005 Y= 0.0002 Z= 0.0000 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3751 YY= -35.6422 ZZ= -36.8775 XY= -0.0150 XZ= -2.0264 YZ= -0.0027 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4102 YY= 3.3227 ZZ= 2.0874 XY= -0.0150 XZ= -2.0264 YZ= -0.0027 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0011 YYY= -0.0016 ZZZ= 0.0005 XYY= -0.0017 XXY= 0.0055 XXZ= -0.0015 XZZ= -0.0010 YZZ= -0.0014 YYZ= -0.0021 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5685 YYYY= -308.2472 ZZZZ= -86.4892 XXXY= -0.1021 XXXZ= -13.2391 YYYX= -0.0317 YYYZ= -0.0175 ZZZX= -2.6551 ZZZY= -0.0037 XXYY= -111.4715 XXZZ= -73.4534 YYZZ= -68.8234 XXYZ= -0.0097 YYXZ= -4.0259 ZZXY= -0.0061 N-N= 2.317676555729D+02 E-N=-1.001876271466D+03 KE= 2.312270796569D+02 Exact polarizability: 64.165 -0.014 70.933 -5.812 -0.009 49.758 Approx polarizability: 63.880 -0.012 69.179 -7.405 -0.011 45.873 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.9859 -5.0084 -2.0114 -0.9028 -0.0008 -0.0006 Low frequencies --- 0.0004 209.5191 396.1935 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0576894 2.5580986 0.4527939 Diagonal vibrational hyperpolarizability: -0.0301083 0.0275655 -0.0003072 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.9859 209.5190 396.1935 Red. masses -- 9.8833 2.2187 6.7655 Frc consts -- 3.8962 0.0574 0.6257 IR Inten -- 5.8860 1.5742 0.0000 Raman Activ -- 0.0002 0.0000 16.8506 Depolar (P) -- 0.3153 0.4637 0.3854 Depolar (U) -- 0.4794 0.6336 0.5564 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.07 0.06 -0.04 0.03 0.15 0.33 0.00 0.04 2 1 -0.20 0.04 -0.05 -0.16 0.20 0.15 0.16 0.02 0.01 3 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 0.25 -0.01 0.02 4 6 0.00 -0.13 0.00 0.00 -0.06 0.00 0.20 0.00 0.01 5 1 0.00 -0.05 0.00 0.00 -0.21 0.00 0.26 0.00 0.04 6 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 0.33 0.00 0.04 7 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 0.24 0.01 0.02 8 1 0.20 0.05 0.05 0.16 0.20 -0.15 0.16 -0.02 0.01 9 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 -0.33 0.00 -0.04 10 1 0.20 0.05 0.05 0.16 0.20 -0.15 -0.16 0.02 -0.01 11 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 -0.24 -0.01 -0.02 12 6 0.00 -0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 -0.01 13 1 0.00 -0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 -0.04 14 6 0.43 0.07 0.06 -0.04 0.03 0.15 -0.33 0.00 -0.04 15 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 -0.25 0.01 -0.02 16 1 -0.20 0.04 -0.05 -0.16 0.20 0.15 -0.16 -0.02 -0.01 4 5 6 A A A Frequencies -- 419.2902 421.9676 496.9916 Red. masses -- 4.3758 1.9982 1.8037 Frc consts -- 0.4533 0.2096 0.2625 IR Inten -- 0.0011 6.3564 0.0000 Raman Activ -- 17.1982 0.0026 3.8784 Depolar (P) -- 0.7500 0.7499 0.5419 Depolar (U) -- 0.8571 0.8571 0.7029 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.17 -0.04 -0.04 -0.05 -0.06 0.00 -0.09 -0.06 2 1 -0.26 0.22 -0.05 -0.18 -0.24 -0.09 0.03 -0.36 -0.08 3 1 -0.16 0.14 0.04 0.02 0.02 -0.16 0.05 0.04 -0.28 4 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 5 1 0.01 0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 6 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 7 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 8 1 0.25 0.23 0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 9 6 -0.20 -0.17 -0.04 -0.04 0.05 -0.06 0.00 -0.09 0.06 10 1 -0.26 -0.22 -0.05 -0.18 0.24 -0.09 -0.02 -0.36 0.08 11 1 -0.16 -0.14 0.04 0.02 -0.02 -0.16 -0.05 0.04 0.28 12 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 13 1 0.01 -0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 14 6 0.19 -0.17 0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 15 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 16 1 0.25 -0.23 0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 7 8 9 A A A Frequencies -- 528.1376 574.9330 876.1985 Red. masses -- 1.5772 2.6377 1.5999 Frc consts -- 0.2592 0.5137 0.7237 IR Inten -- 1.2936 0.0000 169.6027 Raman Activ -- 0.0000 36.2448 0.1443 Depolar (P) -- 0.7237 0.7496 0.7212 Depolar (U) -- 0.8397 0.8569 0.8380 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 0.04 -0.03 -0.01 2 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 -0.16 0.04 -0.04 3 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 0.40 0.03 0.13 4 6 0.10 0.00 -0.05 0.22 0.00 -0.02 -0.16 0.00 -0.02 5 1 0.36 0.00 0.06 0.58 0.00 0.13 0.38 0.00 0.20 6 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 0.04 0.03 -0.01 7 1 0.00 0.03 0.24 -0.06 0.01 0.02 0.40 -0.02 0.13 8 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 -0.16 -0.04 -0.04 9 6 -0.05 -0.07 0.00 0.06 0.05 0.09 0.04 0.02 0.00 10 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 -0.12 -0.02 -0.03 11 1 0.00 0.03 0.24 0.06 -0.01 -0.02 0.32 -0.03 0.09 12 6 0.10 0.00 -0.05 -0.22 0.00 0.02 -0.13 0.00 -0.01 13 1 0.36 0.00 0.06 -0.58 0.00 -0.13 0.27 0.00 0.15 14 6 -0.05 0.07 0.00 0.06 -0.05 0.09 0.04 -0.02 0.00 15 1 0.00 -0.03 0.24 0.06 0.01 -0.02 0.32 0.03 0.09 16 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 -0.12 0.02 -0.03 10 11 12 A A A Frequencies -- 876.6560 905.4160 909.7100 Red. masses -- 1.3941 1.1816 1.1449 Frc consts -- 0.6312 0.5707 0.5582 IR Inten -- 2.5452 30.2406 0.0001 Raman Activ -- 9.6076 0.0000 0.7405 Depolar (P) -- 0.7219 0.7460 0.7500 Depolar (U) -- 0.8385 0.8545 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.02 -0.02 0.04 -0.01 -0.02 0.03 0.04 2 1 0.12 -0.05 0.03 -0.18 -0.03 -0.05 0.29 -0.19 0.07 3 1 -0.26 0.02 -0.14 -0.42 -0.02 -0.17 -0.21 0.11 -0.25 4 6 0.09 0.00 0.05 0.00 -0.06 0.00 0.00 0.02 0.00 5 1 -0.38 0.00 -0.14 0.00 -0.11 0.00 0.00 -0.06 0.00 6 6 0.00 -0.03 0.02 0.02 0.04 0.01 0.02 0.03 -0.04 7 1 -0.26 -0.02 -0.14 0.42 -0.02 0.17 0.21 0.11 0.26 8 1 0.12 0.05 0.03 0.18 -0.03 0.05 -0.29 -0.20 -0.07 9 6 0.01 0.04 -0.02 0.02 0.04 0.01 -0.02 -0.03 0.04 10 1 -0.15 -0.06 -0.04 0.18 -0.03 0.05 0.29 0.20 0.07 11 1 0.35 0.02 0.17 0.42 -0.02 0.17 -0.21 -0.11 -0.26 12 6 -0.12 0.00 -0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 13 1 0.45 0.00 0.18 0.00 -0.11 0.00 0.00 0.06 0.00 14 6 0.01 -0.04 -0.02 -0.02 0.04 -0.01 0.02 -0.03 -0.04 15 1 0.35 -0.01 0.17 -0.42 -0.02 -0.17 0.21 -0.11 0.26 16 1 -0.15 0.06 -0.04 -0.18 -0.03 -0.05 -0.29 0.19 -0.07 13 14 15 A A A Frequencies -- 1019.2207 1087.1143 1097.1117 Red. masses -- 1.2975 1.9478 1.2734 Frc consts -- 0.7941 1.3562 0.9030 IR Inten -- 3.4642 0.0000 38.3349 Raman Activ -- 0.0000 36.5538 0.0000 Depolar (P) -- 0.3681 0.1282 0.7369 Depolar (U) -- 0.5382 0.2272 0.8485 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.08 0.03 0.12 0.02 0.01 -0.06 -0.02 2 1 -0.24 0.29 -0.10 -0.02 -0.09 -0.01 -0.25 0.08 -0.05 3 1 0.01 -0.15 0.23 -0.14 0.22 -0.28 0.12 -0.14 0.20 4 6 0.00 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 0.03 5 1 0.00 0.20 0.00 0.33 0.00 0.19 -0.42 0.00 -0.16 6 6 0.00 -0.01 0.08 0.03 -0.12 0.02 0.01 0.06 -0.02 7 1 -0.01 -0.15 -0.23 -0.14 -0.22 -0.28 0.12 0.14 0.20 8 1 0.23 0.29 0.10 -0.02 0.09 -0.01 -0.25 -0.08 -0.05 9 6 0.00 -0.01 0.08 -0.03 0.12 -0.02 0.01 0.06 -0.02 10 1 0.23 0.29 0.10 0.03 -0.09 0.01 -0.24 -0.08 -0.05 11 1 -0.01 -0.15 -0.23 0.14 0.22 0.28 0.11 0.14 0.20 12 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.04 0.00 0.03 13 1 0.00 0.20 0.00 -0.33 0.00 -0.19 -0.42 0.00 -0.16 14 6 0.00 -0.01 -0.08 -0.03 -0.12 -0.02 0.01 -0.06 -0.02 15 1 0.02 -0.15 0.23 0.14 -0.22 0.28 0.12 -0.14 0.20 16 1 -0.24 0.29 -0.10 0.02 0.09 0.01 -0.25 0.08 -0.05 16 17 18 A A A Frequencies -- 1107.5073 1135.3355 1137.4713 Red. masses -- 1.0523 1.7029 1.0262 Frc consts -- 0.7605 1.2932 0.7823 IR Inten -- 0.0001 4.3058 2.7800 Raman Activ -- 3.5628 0.0000 0.0000 Depolar (P) -- 0.7500 0.5895 0.6646 Depolar (U) -- 0.8571 0.7417 0.7985 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.03 0.02 -0.11 0.02 -0.01 0.01 -0.01 2 1 -0.23 -0.25 -0.02 0.05 0.02 0.04 -0.35 -0.18 -0.08 3 1 0.26 0.16 -0.10 -0.32 -0.27 0.10 0.23 0.12 -0.05 4 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 5 1 0.00 -0.26 0.00 0.32 0.00 0.06 0.00 -0.16 0.00 6 6 0.01 0.01 -0.03 0.02 0.11 0.02 0.02 0.01 0.01 7 1 -0.26 0.16 0.10 -0.31 0.26 0.09 -0.24 0.12 0.06 8 1 0.23 -0.25 0.02 0.04 -0.02 0.04 0.36 -0.18 0.08 9 6 -0.01 -0.01 0.03 0.02 0.11 0.02 0.01 0.01 0.01 10 1 -0.23 0.25 -0.02 0.03 -0.02 0.04 0.35 -0.18 0.08 11 1 0.26 -0.16 -0.10 -0.31 0.26 0.09 -0.24 0.12 0.06 12 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 13 1 0.00 0.26 0.00 0.32 0.00 0.06 0.00 -0.16 0.00 14 6 0.01 -0.01 -0.03 0.02 -0.11 0.02 -0.01 0.01 -0.01 15 1 -0.26 -0.16 0.10 -0.32 -0.27 0.10 0.23 0.12 -0.05 16 1 0.23 0.25 0.02 0.05 0.02 0.04 -0.35 -0.18 -0.08 19 20 21 A A A Frequencies -- 1165.0222 1222.0826 1247.5471 Red. masses -- 1.2572 1.1710 1.2330 Frc consts -- 1.0054 1.0304 1.1306 IR Inten -- 0.0000 0.0000 0.0001 Raman Activ -- 21.0101 12.6840 7.7080 Depolar (P) -- 0.6657 0.0870 0.7500 Depolar (U) -- 0.7993 0.1600 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 0.07 0.01 0.02 2 1 0.16 0.01 0.01 0.43 -0.03 0.12 -0.33 -0.05 -0.05 3 1 0.40 0.20 0.00 -0.03 -0.02 0.01 -0.34 -0.07 -0.09 4 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 5 1 -0.20 0.00 -0.04 0.28 0.00 0.07 0.00 -0.01 0.00 6 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 -0.07 0.01 -0.02 7 1 0.40 -0.20 0.00 -0.04 0.02 0.01 0.34 -0.06 0.09 8 1 0.16 0.00 0.01 0.43 0.03 0.12 0.33 -0.05 0.05 9 6 0.03 0.06 0.02 0.03 -0.03 -0.04 0.07 -0.01 0.02 10 1 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 -0.33 0.05 -0.05 11 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 -0.34 0.06 -0.09 12 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 13 1 0.20 0.00 0.04 -0.28 0.00 -0.07 0.00 0.01 0.00 14 6 0.03 -0.06 0.02 0.03 0.03 -0.04 -0.07 -0.01 -0.02 15 1 -0.40 -0.20 0.00 0.03 0.02 -0.01 0.34 0.07 0.09 16 1 -0.16 -0.01 -0.01 -0.43 0.03 -0.12 0.33 0.05 0.05 22 23 24 A A A Frequencies -- 1267.3334 1367.8760 1391.4859 Red. masses -- 1.3421 1.4593 1.8712 Frc consts -- 1.2700 1.6088 2.1347 IR Inten -- 6.2086 2.9440 0.0000 Raman Activ -- 0.0001 0.0003 23.9015 Depolar (P) -- 0.3316 0.2947 0.2112 Depolar (U) -- 0.4980 0.4553 0.3487 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 2 1 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 0.19 0.39 -0.03 3 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 4 6 -0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 0.14 5 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 6 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 7 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 8 1 -0.40 0.08 -0.07 0.20 -0.19 -0.02 0.19 -0.39 -0.03 9 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 10 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 -0.19 0.39 0.03 11 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 12 6 -0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.14 13 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 14 6 0.07 0.04 0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 15 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 16 1 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 -0.19 -0.39 0.03 25 26 27 A A A Frequencies -- 1411.9056 1414.3886 1575.2530 Red. masses -- 1.3662 1.9603 1.4007 Frc consts -- 1.6046 2.3105 2.0478 IR Inten -- 0.0016 1.1683 4.9016 Raman Activ -- 26.0607 0.0368 0.0000 Depolar (P) -- 0.7500 0.7468 0.2232 Depolar (U) -- 0.8571 0.8550 0.3649 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.05 0.05 0.03 -0.08 0.02 -0.01 -0.02 2 1 -0.07 -0.19 0.04 0.12 0.39 -0.05 0.00 -0.14 -0.03 3 1 0.04 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 4 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 5 1 0.00 0.62 0.01 -0.03 -0.03 0.17 0.00 -0.50 0.00 6 6 0.03 -0.05 -0.05 0.04 -0.02 -0.07 -0.02 -0.01 0.02 7 1 -0.05 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 8 1 0.08 -0.21 -0.04 0.12 -0.37 -0.04 0.00 -0.14 0.03 9 6 -0.03 0.05 0.05 0.05 -0.03 -0.08 -0.02 -0.01 0.02 10 1 -0.07 0.18 0.04 0.12 -0.39 -0.05 0.00 -0.14 0.03 11 1 0.04 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 12 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 13 1 0.00 -0.62 0.01 -0.03 0.03 0.17 0.00 -0.50 0.00 14 6 0.03 0.05 -0.05 0.04 0.02 -0.07 0.02 -0.01 -0.02 15 1 -0.05 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 16 1 0.08 0.21 -0.04 0.11 0.37 -0.04 0.00 -0.14 -0.03 28 29 30 A A A Frequencies -- 1605.9983 1677.7187 1679.4515 Red. masses -- 1.2441 1.4320 1.2231 Frc consts -- 1.8906 2.3749 2.0325 IR Inten -- 0.0000 0.1996 11.5234 Raman Activ -- 18.2865 0.0023 0.0031 Depolar (P) -- 0.7500 0.7486 0.7459 Depolar (U) -- 0.8571 0.8563 0.8545 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.01 0.07 -0.03 0.01 0.06 -0.03 2 1 -0.08 0.26 0.02 0.11 -0.34 -0.03 0.07 -0.33 -0.05 3 1 0.07 0.19 -0.29 0.01 -0.08 0.29 -0.07 -0.15 0.32 4 6 0.00 -0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 0.02 5 1 0.00 0.30 0.00 0.00 0.21 0.00 -0.01 0.00 0.03 6 6 0.00 0.00 -0.02 0.01 0.07 0.03 0.01 -0.06 -0.03 7 1 -0.07 0.19 0.29 -0.01 -0.08 -0.29 -0.07 0.15 0.33 8 1 0.08 0.26 -0.02 -0.11 -0.34 0.03 0.07 0.33 -0.05 9 6 0.00 0.00 0.02 0.01 0.07 0.02 0.01 -0.06 -0.03 10 1 -0.08 -0.26 0.02 -0.11 -0.34 0.03 0.07 0.32 -0.05 11 1 0.07 -0.19 -0.29 -0.01 -0.08 -0.28 -0.07 0.15 0.32 12 6 0.00 0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 0.02 13 1 0.00 -0.30 0.00 0.00 0.21 0.00 -0.01 0.00 0.03 14 6 0.00 0.00 -0.02 -0.01 0.07 -0.03 0.01 0.06 -0.03 15 1 -0.07 -0.19 0.29 0.01 -0.08 0.29 -0.07 -0.15 0.32 16 1 0.08 -0.26 -0.02 0.11 -0.34 -0.03 0.07 -0.32 -0.04 31 32 33 A A A Frequencies -- 1680.7055 1731.9504 3299.1829 Red. masses -- 1.2185 2.5163 1.0605 Frc consts -- 2.0279 4.4472 6.8008 IR Inten -- 0.0019 0.0000 18.9817 Raman Activ -- 18.7678 3.3012 0.0185 Depolar (P) -- 0.7470 0.7500 0.4204 Depolar (U) -- 0.8552 0.8571 0.5920 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.03 -0.02 -0.12 0.03 0.00 0.03 -0.01 2 1 -0.07 0.32 0.05 -0.04 0.32 0.06 -0.04 -0.01 0.25 3 1 0.06 0.15 -0.33 0.03 0.02 -0.22 0.11 -0.31 -0.16 4 6 0.02 0.00 -0.02 0.00 0.20 0.00 0.01 0.00 -0.02 5 1 0.02 0.00 -0.03 0.00 -0.34 0.00 -0.10 0.00 0.26 6 6 -0.01 0.05 0.03 0.02 -0.11 -0.03 0.00 -0.03 -0.01 7 1 0.06 -0.15 -0.32 -0.03 0.02 0.22 0.11 0.32 -0.17 8 1 -0.07 -0.32 0.05 0.04 0.32 -0.06 -0.04 0.01 0.26 9 6 0.01 -0.06 -0.04 -0.02 0.12 0.03 0.00 -0.03 -0.01 10 1 0.07 0.33 -0.05 -0.04 -0.32 0.06 -0.04 0.01 0.26 11 1 -0.06 0.15 0.33 0.03 -0.02 -0.22 0.11 0.32 -0.17 12 6 -0.02 0.00 0.02 0.00 -0.20 0.00 0.01 0.00 -0.02 13 1 -0.02 0.00 0.03 0.00 0.34 0.00 -0.11 0.00 0.26 14 6 0.01 0.06 -0.03 0.02 0.11 -0.03 0.00 0.03 -0.01 15 1 -0.06 -0.15 0.33 -0.03 -0.02 0.22 0.11 -0.32 -0.17 16 1 0.07 -0.32 -0.05 0.04 -0.32 -0.06 -0.04 -0.01 0.26 34 35 36 A A A Frequencies -- 3299.6898 3303.9775 3306.0648 Red. masses -- 1.0589 1.0635 1.0571 Frc consts -- 6.7926 6.8398 6.8074 IR Inten -- 0.0033 0.0028 42.2031 Raman Activ -- 48.7925 148.5397 0.0037 Depolar (P) -- 0.7496 0.2707 0.4311 Depolar (U) -- 0.8569 0.4261 0.6025 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 2 1 0.05 0.01 -0.32 0.04 0.01 -0.23 -0.06 -0.02 0.34 3 1 -0.11 0.32 0.17 -0.10 0.30 0.15 0.11 -0.31 -0.16 4 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.14 0.00 -0.36 0.00 0.00 0.00 6 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 0.03 0.02 7 1 0.11 0.32 -0.17 -0.10 -0.29 0.15 -0.11 -0.31 0.16 8 1 -0.05 0.01 0.32 0.04 -0.01 -0.23 0.06 -0.01 -0.33 9 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 10 1 0.05 -0.01 -0.33 -0.04 0.01 0.22 0.05 -0.02 -0.33 11 1 -0.11 -0.33 0.17 0.10 0.29 -0.15 -0.11 -0.31 0.16 12 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 -0.14 0.00 0.36 0.00 0.00 0.00 14 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 15 1 0.11 -0.32 -0.17 0.10 -0.30 -0.15 0.11 -0.31 -0.16 16 1 -0.05 -0.01 0.32 -0.04 -0.01 0.23 -0.05 -0.02 0.33 37 38 39 A A A Frequencies -- 3316.8439 3319.4395 3372.4824 Red. masses -- 1.0877 1.0835 1.1146 Frc consts -- 7.0503 7.0344 7.4692 IR Inten -- 26.5956 0.0031 6.2264 Raman Activ -- 0.0396 320.6074 0.0063 Depolar (P) -- 0.1197 0.1408 0.7402 Depolar (U) -- 0.2138 0.2468 0.8507 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 -0.02 -0.04 2 1 0.04 0.01 -0.21 0.04 0.02 -0.27 -0.06 -0.03 0.35 3 1 -0.02 0.07 0.04 -0.04 0.12 0.06 -0.10 0.29 0.14 4 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 5 1 -0.23 0.00 0.57 -0.21 0.00 0.53 0.00 0.00 0.00 6 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 -0.02 0.04 7 1 -0.02 -0.07 0.04 -0.04 -0.12 0.06 0.10 0.29 -0.14 8 1 0.04 -0.01 -0.21 0.04 -0.02 -0.26 0.06 -0.03 -0.36 9 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 -0.02 0.04 10 1 0.04 -0.01 -0.22 -0.04 0.01 0.26 0.06 -0.03 -0.36 11 1 -0.02 -0.08 0.04 0.04 0.12 -0.06 0.10 0.29 -0.14 12 6 0.02 0.00 -0.05 -0.02 0.00 0.04 0.00 0.00 0.00 13 1 -0.23 0.00 0.58 0.21 0.00 -0.51 0.00 0.00 0.00 14 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.02 -0.04 15 1 -0.02 0.08 0.04 0.04 -0.12 -0.06 -0.10 0.29 0.14 16 1 0.04 0.01 -0.22 -0.04 -0.01 0.26 -0.06 -0.03 0.36 40 41 42 A A A Frequencies -- 3378.0969 3378.4963 3382.9992 Red. masses -- 1.1145 1.1136 1.1122 Frc consts -- 7.4935 7.4890 7.4994 IR Inten -- 0.0035 0.0025 43.3025 Raman Activ -- 123.9088 94.0111 0.0157 Depolar (P) -- 0.6461 0.7462 0.6153 Depolar (U) -- 0.7850 0.8547 0.7618 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.03 -0.01 0.02 0.05 0.01 -0.02 -0.04 2 1 0.05 0.02 -0.28 0.06 0.03 -0.42 -0.06 -0.03 0.37 3 1 0.08 -0.23 -0.11 0.11 -0.32 -0.15 -0.09 0.27 0.13 4 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 5 1 0.06 0.00 -0.15 0.01 0.00 -0.02 -0.06 0.00 0.16 6 6 -0.01 -0.03 0.05 0.01 0.02 -0.04 0.01 0.02 -0.04 7 1 0.11 0.32 -0.15 -0.08 -0.23 0.11 -0.09 -0.27 0.13 8 1 0.07 -0.03 -0.40 -0.05 0.02 0.32 -0.06 0.03 0.36 9 6 0.01 0.03 -0.05 -0.01 -0.02 0.03 0.01 0.02 -0.04 10 1 -0.07 0.03 0.41 0.05 -0.02 -0.31 -0.06 0.03 0.36 11 1 -0.11 -0.33 0.16 0.08 0.23 -0.11 -0.09 -0.27 0.13 12 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 13 1 -0.06 0.00 0.16 -0.01 0.00 0.03 -0.06 0.00 0.16 14 6 0.01 -0.02 -0.03 0.01 -0.02 -0.05 0.01 -0.02 -0.04 15 1 -0.08 0.24 0.11 -0.11 0.32 0.15 -0.09 0.27 0.13 16 1 -0.05 -0.02 0.29 -0.06 -0.03 0.42 -0.06 -0.03 0.36 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 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 -- 393.13460 447.31566 730.10705 X 0.99990 -0.00104 -0.01383 Y 0.00104 1.00000 -0.00002 Z 0.01383 0.00001 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19363 0.11863 Rotational constants (GHZ): 4.59064 4.03460 2.47189 1 imaginary frequencies ignored. Zero-point vibrational energy 400717.7 (Joules/Mol) 95.77382 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.45 570.03 603.26 607.12 715.06 (Kelvin) 759.87 827.20 1260.65 1261.31 1302.69 1308.87 1466.43 1564.11 1578.50 1593.45 1633.49 1636.57 1676.20 1758.30 1794.94 1823.41 1968.07 2002.04 2031.41 2034.99 2266.43 2310.67 2413.86 2416.35 2418.16 2491.89 4746.78 4747.51 4753.68 4756.68 4772.19 4775.93 4852.24 4860.32 4860.90 4867.38 Zero-point correction= 0.152625 (Hartree/Particle) Thermal correction to Energy= 0.157984 Thermal correction to Enthalpy= 0.158929 Thermal correction to Gibbs Free Energy= 0.124120 Sum of electronic and zero-point Energies= -231.466697 Sum of electronic and thermal Energies= -231.461338 Sum of electronic and thermal Enthalpies= -231.460394 Sum of electronic and thermal Free Energies= -231.495203 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.137 20.847 73.261 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.359 14.885 7.778 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.478 0.977 Vibration 3 0.782 1.428 0.894 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.666 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.085 0.495 Q Log10(Q) Ln(Q) Total Bot 0.810994D-57 -57.090982 -131.456844 Total V=0 0.129311D+14 13.111636 30.190657 Vib (Bot) 0.216323D-69 -69.664897 -160.409353 Vib (Bot) 1 0.948146D+00 -0.023125 -0.053247 Vib (Bot) 2 0.451122D+00 -0.345706 -0.796018 Vib (Bot) 3 0.419005D+00 -0.377781 -0.869873 Vib (Bot) 4 0.415494D+00 -0.381435 -0.878287 Vib (Bot) 5 0.331578D+00 -0.479414 -1.103892 Vib (Bot) 6 0.303342D+00 -0.518068 -1.192895 Vib (Bot) 7 0.266387D+00 -0.574487 -1.322805 Vib (V=0) 0.344922D+01 0.537721 1.238148 Vib (V=0) 1 0.157190D+01 0.196426 0.452288 Vib (V=0) 2 0.117343D+01 0.069458 0.159933 Vib (V=0) 3 0.115235D+01 0.061586 0.141806 Vib (V=0) 4 0.115010D+01 0.060737 0.139852 Vib (V=0) 5 0.109995D+01 0.041374 0.095268 Vib (V=0) 6 0.108482D+01 0.035358 0.081416 Vib (V=0) 7 0.106654D+01 0.027975 0.064415 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128268D+06 5.108117 11.761875 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000128130 0.000005094 0.000028932 2 1 -0.000023754 -0.000024557 0.000017613 3 1 -0.000004108 -0.000026568 0.000009103 4 6 -0.000063992 0.000048567 -0.000028796 5 1 0.000002162 0.000000824 -0.000002343 6 6 0.000001120 0.000030489 -0.000013136 7 1 -0.000007781 0.000011289 0.000006628 8 1 0.000026236 -0.000012870 -0.000002191 9 6 -0.000024805 -0.000015047 -0.000000252 10 1 -0.000027927 0.000023592 0.000006755 11 1 -0.000008562 0.000014012 0.000001283 12 6 -0.000022548 0.000016063 -0.000019012 13 1 -0.000007950 -0.000017410 -0.000006814 14 6 0.000008500 -0.000037009 0.000010768 15 1 0.000026581 0.000004957 0.000003757 16 1 -0.000001301 -0.000021425 -0.000012295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128130 RMS 0.000027387 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000062574 RMS 0.000015216 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 --- -0.06238 0.00600 0.00965 0.01192 0.01323 Eigenvalues --- 0.01574 0.01932 0.02570 0.02661 0.03266 Eigenvalues --- 0.03458 0.03677 0.04933 0.05376 0.06029 Eigenvalues --- 0.06326 0.06665 0.06824 0.07272 0.08296 Eigenvalues --- 0.08637 0.09171 0.09749 0.12593 0.13757 Eigenvalues --- 0.14175 0.16952 0.17209 0.29884 0.33971 Eigenvalues --- 0.36129 0.37535 0.38731 0.38941 0.39178 Eigenvalues --- 0.39194 0.39386 0.39670 0.39826 0.45600 Eigenvalues --- 0.51533 0.54432 Eigenvectors required to have negative eigenvalues: R12 R4 D30 A3 R9 1 0.55824 -0.40197 0.15234 0.14891 -0.14415 A19 R17 R3 R15 D4 1 0.14410 -0.14391 0.14017 0.13908 0.13588 Angle between quadratic step and forces= 63.74 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038924 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03000 0.00001 0.00000 0.00002 0.00002 2.03002 R2 2.03330 0.00001 0.00000 0.00003 0.00003 2.03333 R3 2.62521 0.00006 0.00000 0.00013 0.00013 2.62534 R4 3.81743 0.00003 0.00000 0.00063 0.00063 3.81806 R5 4.51956 0.00002 0.00000 0.00113 0.00113 4.52070 R6 4.52032 0.00001 0.00000 0.00038 0.00038 4.52070 R7 4.80906 0.00001 0.00000 0.00154 0.00154 4.81060 R8 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R9 2.62550 -0.00001 0.00000 -0.00016 -0.00016 2.62534 R10 2.03334 0.00001 0.00000 -0.00001 -0.00001 2.03333 R11 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R12 3.81713 -0.00001 0.00000 0.00094 0.00094 3.81806 R13 2.03002 -0.00002 0.00000 0.00000 0.00000 2.03002 R14 2.03336 -0.00001 0.00000 -0.00003 -0.00003 2.03333 R15 2.62529 -0.00003 0.00000 0.00005 0.00005 2.62534 R16 2.03308 -0.00001 0.00000 -0.00002 -0.00002 2.03306 R17 2.62553 -0.00002 0.00000 -0.00019 -0.00019 2.62534 R18 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R19 2.03000 0.00001 0.00000 0.00002 0.00002 2.03002 A1 1.98658 -0.00002 0.00000 -0.00006 -0.00006 1.98651 A2 2.07451 0.00004 0.00000 0.00023 0.00023 2.07474 A3 2.14112 -0.00002 0.00000 -0.00020 -0.00020 2.14092 A4 2.07688 0.00001 0.00000 0.00019 0.00019 2.07707 A5 1.75545 -0.00002 0.00000 -0.00017 -0.00017 1.75528 A6 1.77798 -0.00002 0.00000 -0.00036 -0.00036 1.77762 A7 1.58016 -0.00002 0.00000 -0.00063 -0.00063 1.57954 A8 2.06284 -0.00001 0.00000 -0.00001 -0.00001 2.06283 A9 2.10314 0.00001 0.00000 0.00001 0.00001 2.10314 A10 2.06269 0.00000 0.00000 0.00014 0.00014 2.06283 A11 2.07681 0.00001 0.00000 0.00026 0.00026 2.07707 A12 2.07487 -0.00001 0.00000 -0.00013 -0.00013 2.07474 A13 1.77788 -0.00003 0.00000 -0.00026 -0.00026 1.77762 A14 1.98640 0.00000 0.00000 0.00012 0.00012 1.98651 A15 1.75552 0.00001 0.00000 -0.00024 -0.00024 1.75528 A16 1.68310 0.00002 0.00000 0.00006 0.00006 1.68316 A17 1.75517 0.00001 0.00000 0.00011 0.00011 1.75528 A18 1.77778 0.00000 0.00000 -0.00016 -0.00016 1.77762 A19 2.14056 0.00000 0.00000 0.00036 0.00036 2.14092 A20 1.49265 0.00000 0.00000 0.00033 0.00033 1.49297 A21 1.57990 0.00001 0.00000 -0.00037 -0.00037 1.57954 A22 1.98641 0.00002 0.00000 0.00011 0.00011 1.98651 A23 2.07499 -0.00002 0.00000 -0.00024 -0.00024 2.07474 A24 2.07709 -0.00001 0.00000 -0.00001 -0.00001 2.07707 A25 1.27505 0.00000 0.00000 -0.00054 -0.00054 1.27451 A26 2.06289 -0.00001 0.00000 -0.00006 -0.00006 2.06283 A27 2.10325 -0.00001 0.00000 -0.00011 -0.00011 2.10314 A28 2.06261 0.00002 0.00000 0.00022 0.00022 2.06283 A29 1.77744 0.00004 0.00000 0.00019 0.00019 1.77762 A30 1.75568 -0.00003 0.00000 -0.00040 -0.00040 1.75528 A31 1.68354 -0.00001 0.00000 -0.00038 -0.00038 1.68316 A32 2.07686 0.00000 0.00000 0.00021 0.00021 2.07707 A33 2.07485 -0.00001 0.00000 -0.00011 -0.00011 2.07474 A34 1.98631 0.00001 0.00000 0.00020 0.00020 1.98651 D1 2.87036 0.00002 0.00000 0.00067 0.00067 2.87103 D2 -0.62615 0.00003 0.00000 0.00112 0.00112 -0.62503 D3 0.31553 -0.00002 0.00000 0.00003 0.00003 0.31556 D4 3.10221 -0.00001 0.00000 0.00047 0.00047 3.10268 D5 -1.59264 0.00001 0.00000 0.00039 0.00039 -1.59224 D6 1.19404 0.00002 0.00000 0.00084 0.00084 1.19487 D7 -1.17117 0.00000 0.00000 0.00009 0.00009 -1.17108 D8 1.61551 0.00001 0.00000 0.00053 0.00053 1.61604 D9 1.03431 0.00000 0.00000 -0.00069 -0.00069 1.03362 D10 -3.10381 -0.00001 0.00000 -0.00072 -0.00072 -3.10453 D11 -3.10386 -0.00001 0.00000 -0.00068 -0.00068 -3.10453 D12 -0.95880 -0.00001 0.00000 -0.00070 -0.00070 -0.95950 D13 -3.10280 0.00001 0.00000 0.00012 0.00012 -3.10268 D14 0.62541 0.00001 0.00000 -0.00037 -0.00037 0.62503 D15 -1.19464 0.00000 0.00000 -0.00024 -0.00024 -1.19487 D16 -0.31609 0.00001 0.00000 0.00053 0.00053 -0.31556 D17 -2.87107 0.00001 0.00000 0.00004 0.00004 -2.87103 D18 1.59207 0.00001 0.00000 0.00017 0.00017 1.59224 D19 0.95985 -0.00001 0.00000 -0.00035 -0.00035 0.95950 D20 3.10474 0.00000 0.00000 -0.00020 -0.00020 3.10453 D21 -1.15822 0.00000 0.00000 -0.00017 -0.00017 -1.15839 D22 3.10479 0.00000 0.00000 -0.00025 -0.00025 3.10453 D23 -1.03351 0.00000 0.00000 -0.00010 -0.00010 -1.03362 D24 0.98671 0.00001 0.00000 -0.00007 -0.00007 0.98664 D25 -1.15822 0.00001 0.00000 -0.00017 -0.00017 -1.15839 D26 0.98666 0.00001 0.00000 -0.00002 -0.00002 0.98664 D27 3.00689 0.00001 0.00000 0.00001 0.00001 3.00690 D28 0.29900 0.00000 0.00000 0.00059 0.00059 0.29960 D29 -1.45418 -0.00001 0.00000 -0.00012 -0.00012 -1.45430 D30 2.24432 0.00000 0.00000 0.00014 0.00014 2.24446 D31 -1.59235 -0.00001 0.00000 0.00011 0.00011 -1.59224 D32 1.19455 -0.00001 0.00000 0.00032 0.00032 1.19487 D33 -1.17105 0.00000 0.00000 -0.00003 -0.00003 -1.17108 D34 1.61586 0.00000 0.00000 0.00018 0.00018 1.61604 D35 2.87114 0.00000 0.00000 -0.00011 -0.00011 2.87103 D36 -0.62514 0.00000 0.00000 0.00011 0.00011 -0.62503 D37 0.31543 0.00000 0.00000 0.00013 0.00013 0.31556 D38 3.10233 0.00000 0.00000 0.00035 0.00035 3.10268 D39 -1.19502 0.00000 0.00000 0.00014 0.00014 -1.19487 D40 -3.10310 0.00001 0.00000 0.00041 0.00041 -3.10268 D41 0.62526 0.00001 0.00000 -0.00023 -0.00023 0.62503 D42 1.59194 -0.00001 0.00000 0.00030 0.00030 1.59224 D43 -0.31613 0.00001 0.00000 0.00057 0.00057 -0.31556 D44 -2.87097 0.00000 0.00000 -0.00007 -0.00007 -2.87103 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001313 0.001800 YES RMS Displacement 0.000389 0.001200 YES Predicted change in Energy=-1.265228D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3892 -DE/DX = 0.0001 ! ! R4 R(1,9) 2.0201 -DE/DX = 0.0 ! ! R5 R(1,10) 2.3917 -DE/DX = 0.0 ! ! R6 R(2,9) 2.3921 -DE/DX = 0.0 ! ! R7 R(3,10) 2.5448 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R9 R(4,6) 1.3894 -DE/DX = 0.0 ! ! R10 R(6,7) 1.076 -DE/DX = 0.0 ! ! R11 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R12 R(6,14) 2.0199 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0742 -DE/DX = 0.0 ! ! R14 R(9,11) 1.076 -DE/DX = 0.0 ! ! R15 R(9,12) 1.3892 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R17 R(12,14) 1.3894 -DE/DX = 0.0 ! ! R18 R(14,15) 1.076 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8224 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8608 -DE/DX = 0.0 ! ! A3 A(2,1,10) 122.6771 -DE/DX = 0.0 ! ! A4 A(3,1,4) 118.9965 -DE/DX = 0.0 ! ! A5 A(3,1,9) 100.5799 -DE/DX = 0.0 ! ! A6 A(4,1,9) 101.871 -DE/DX = 0.0 ! ! A7 A(4,1,10) 90.5366 -DE/DX = 0.0 ! ! A8 A(1,4,5) 118.1921 -DE/DX = 0.0 ! ! A9 A(1,4,6) 120.5008 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.1834 -DE/DX = 0.0 ! ! A11 A(4,6,7) 118.9927 -DE/DX = 0.0 ! ! A12 A(4,6,8) 118.8815 -DE/DX = 0.0 ! ! A13 A(4,6,14) 101.8652 -DE/DX = 0.0 ! ! A14 A(7,6,8) 113.8121 -DE/DX = 0.0 ! ! A15 A(7,6,14) 100.5841 -DE/DX = 0.0 ! ! A16 A(8,6,14) 96.4345 -DE/DX = 0.0 ! ! A17 A(1,9,11) 100.5641 -DE/DX = 0.0 ! ! A18 A(1,9,12) 101.8593 -DE/DX = 0.0 ! ! A19 A(2,9,10) 122.645 -DE/DX = 0.0 ! ! A20 A(2,9,11) 85.5225 -DE/DX = 0.0 ! ! A21 A(2,9,12) 90.5217 -DE/DX = 0.0 ! ! A22 A(10,9,11) 113.8127 -DE/DX = 0.0 ! ! A23 A(10,9,12) 118.888 -DE/DX = 0.0 ! ! A24 A(11,9,12) 119.0083 -DE/DX = 0.0 ! ! A25 A(3,10,9) 73.0548 -DE/DX = 0.0 ! ! A26 A(9,12,13) 118.1948 -DE/DX = 0.0 ! ! A27 A(9,12,14) 120.5073 -DE/DX = 0.0 ! ! A28 A(13,12,14) 118.1786 -DE/DX = 0.0 ! ! A29 A(6,14,12) 101.8396 -DE/DX = 0.0 ! ! A30 A(6,14,15) 100.5931 -DE/DX = 0.0 ! ! A31 A(6,14,16) 96.4595 -DE/DX = 0.0 ! ! A32 A(12,14,15) 118.9954 -DE/DX = 0.0 ! ! A33 A(12,14,16) 118.8801 -DE/DX = 0.0 ! ! A34 A(15,14,16) 113.807 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 164.4596 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -35.8756 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 18.0787 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 177.7435 -DE/DX = 0.0 ! ! D5 D(9,1,4,5) -91.2514 -DE/DX = 0.0 ! ! D6 D(9,1,4,6) 68.4134 -DE/DX = 0.0 ! ! D7 D(10,1,4,5) -67.1029 -DE/DX = 0.0 ! ! D8 D(10,1,4,6) 92.5619 -DE/DX = 0.0 ! ! D9 D(3,1,9,11) 59.2617 -DE/DX = 0.0 ! ! D10 D(3,1,9,12) -177.8353 -DE/DX = 0.0 ! ! D11 D(4,1,9,11) -177.838 -DE/DX = 0.0 ! ! D12 D(4,1,9,12) -54.9349 -DE/DX = 0.0 ! ! D13 D(1,4,6,7) -177.7773 -DE/DX = 0.0 ! ! D14 D(1,4,6,8) 35.8331 -DE/DX = 0.0 ! ! D15 D(1,4,6,14) -68.4476 -DE/DX = 0.0 ! ! D16 D(5,4,6,7) -18.1108 -DE/DX = 0.0 ! ! D17 D(5,4,6,8) -164.5003 -DE/DX = 0.0 ! ! D18 D(5,4,6,14) 91.219 -DE/DX = 0.0 ! ! D19 D(4,6,14,12) 54.9956 -DE/DX = 0.0 ! ! D20 D(4,6,14,15) 177.8883 -DE/DX = 0.0 ! ! D21 D(4,6,14,16) -66.3611 -DE/DX = 0.0 ! ! D22 D(7,6,14,12) 177.8913 -DE/DX = 0.0 ! ! D23 D(7,6,14,15) -59.216 -DE/DX = 0.0 ! ! D24 D(7,6,14,16) 56.5346 -DE/DX = 0.0 ! ! D25 D(8,6,14,12) -66.3614 -DE/DX = 0.0 ! ! D26 D(8,6,14,15) 56.5314 -DE/DX = 0.0 ! ! D27 D(8,6,14,16) 172.2819 -DE/DX = 0.0 ! ! D28 D(2,9,10,3) 17.1316 -DE/DX = 0.0 ! ! D29 D(11,9,10,3) -83.3186 -DE/DX = 0.0 ! ! D30 D(12,9,10,3) 128.59 -DE/DX = 0.0 ! ! D31 D(1,9,12,13) -91.2352 -DE/DX = 0.0 ! ! D32 D(1,9,12,14) 68.4427 -DE/DX = 0.0 ! ! D33 D(2,9,12,13) -67.096 -DE/DX = 0.0 ! ! D34 D(2,9,12,14) 92.5819 -DE/DX = 0.0 ! ! D35 D(10,9,12,13) 164.5042 -DE/DX = 0.0 ! ! D36 D(10,9,12,14) -35.8179 -DE/DX = 0.0 ! ! D37 D(11,9,12,13) 18.0728 -DE/DX = 0.0 ! ! D38 D(11,9,12,14) 177.7507 -DE/DX = 0.0 ! ! D39 D(9,12,14,6) -68.4694 -DE/DX = 0.0 ! ! D40 D(9,12,14,15) -177.7943 -DE/DX = 0.0 ! ! D41 D(9,12,14,16) 35.8247 -DE/DX = 0.0 ! ! D42 D(13,12,14,6) 91.2116 -DE/DX = 0.0 ! ! D43 D(13,12,14,15) -18.1132 -DE/DX = 0.0 ! ! D44 D(13,12,14,16) -164.4942 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-294|Freq|RHF|3-21G|C6H10|AM5713|27-Jan-2016 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ch airTS_guess_Opt+FreqtoTSBerny||0,1|C,2.5393551649,-2.4458304109,0.6465 036471|H,2.8151717562,-2.4940517021,1.6836010651|H,2.7034302395,-3.363 9773048,0.1100276432|C,2.6738746406,-1.2386696262,-0.0276966278|H,2.64 35392151,-1.2509648343,-1.1030498148|C,2.4237529505,-0.036379919,0.622 101987|H,2.5002766435,0.8822135773,0.0670351123|H,2.6919170603,0.05916 02516,1.6579342828|C,0.5426048242,-2.5385326891,0.9383717017|H,0.27417 44925,-2.6346246232,-0.0973422079|H,0.4668574846,-3.4569788411,1.49381 2078|C,0.2928414594,-1.336010995,1.5876433201|H,0.3235010119,-1.323008 4138,2.6629886301|C,0.4269915414,-0.1289646939,0.9128179101|H,0.262353 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 27 09:09:21 2016.