Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6996. 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 10-Nov-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\hjw13\Lab Reports\Year 3\Computational\TransitionState s\chair_ts.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.10403 -0.78025 0. H 0.72798 -0.87845 1.01862 C 1.91839 -1.81239 -0.49971 H 1.83448 -2.79712 -0.04186 H 2.0404 -1.85596 -1.57966 C 1.24303 0.51358 -0.53186 H 0.63843 1.31986 -0.11736 H 1.37937 0.58682 -1.60801 C 3.8419 0.00827 -0.51902 H 4.21224 0.13094 -1.53646 C 3.7215 -1.30835 -0.02198 H 4.32539 -2.08623 -0.48796 H 3.64559 -1.45287 1.05146 C 3.03625 1.03666 0.01163 H 3.13507 2.04227 -0.39279 H 2.87184 1.03841 1.08787 Add virtual bond connecting atoms C11 and C3 Dist= 3.65D+00. Add virtual bond connecting atoms C14 and C6 Dist= 3.68D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0903 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4065 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4058 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0892 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0877 calculate D2E/DX2 analytically ! ! R6 R(3,11) 1.9322 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0897 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0872 calculate D2E/DX2 analytically ! ! R9 R(6,14) 1.9454 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0897 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.4125 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.4101 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0895 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0858 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0884 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0887 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.747 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.0652 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 118.9299 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.0019 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 116.5578 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 105.1316 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 112.9416 calculate D2E/DX2 analytically ! ! A8 A(4,3,11) 101.7593 calculate D2E/DX2 analytically ! ! A9 A(5,3,11) 98.7 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 118.8313 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 116.6721 calculate D2E/DX2 analytically ! ! A12 A(1,6,14) 103.4686 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.3432 calculate D2E/DX2 analytically ! ! A14 A(7,6,14) 101.9001 calculate D2E/DX2 analytically ! ! A15 A(8,6,14) 98.211 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 117.5478 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 117.611 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 119.9144 calculate D2E/DX2 analytically ! ! A19 A(3,11,9) 103.6329 calculate D2E/DX2 analytically ! ! A20 A(3,11,12) 103.0178 calculate D2E/DX2 analytically ! ! A21 A(3,11,13) 98.3067 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 117.8913 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 118.5506 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 111.5044 calculate D2E/DX2 analytically ! ! A25 A(6,14,9) 103.0277 calculate D2E/DX2 analytically ! ! A26 A(6,14,15) 103.1983 calculate D2E/DX2 analytically ! ! A27 A(6,14,16) 97.8976 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 118.8254 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 117.3527 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 112.3059 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 22.9942 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 162.4005 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) -89.5196 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 176.9114 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -43.6823 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,11) 64.3976 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -23.8539 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -165.3609 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,14) 88.1009 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) -177.6885 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) 40.8046 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,14) -65.7336 calculate D2E/DX2 analytically ! ! D13 D(1,3,11,9) -52.4927 calculate D2E/DX2 analytically ! ! D14 D(1,3,11,12) -175.8684 calculate D2E/DX2 analytically ! ! D15 D(1,3,11,13) 69.6761 calculate D2E/DX2 analytically ! ! D16 D(4,3,11,9) -176.0714 calculate D2E/DX2 analytically ! ! D17 D(4,3,11,12) 60.5529 calculate D2E/DX2 analytically ! ! D18 D(4,3,11,13) -53.9026 calculate D2E/DX2 analytically ! ! D19 D(5,3,11,9) 68.1664 calculate D2E/DX2 analytically ! ! D20 D(5,3,11,12) -55.2094 calculate D2E/DX2 analytically ! ! D21 D(5,3,11,13) -169.6648 calculate D2E/DX2 analytically ! ! D22 D(1,6,14,9) 56.3592 calculate D2E/DX2 analytically ! ! D23 D(1,6,14,15) -179.4072 calculate D2E/DX2 analytically ! ! D24 D(1,6,14,16) -64.186 calculate D2E/DX2 analytically ! ! D25 D(7,6,14,9) -179.7763 calculate D2E/DX2 analytically ! ! D26 D(7,6,14,15) -55.5427 calculate D2E/DX2 analytically ! ! D27 D(7,6,14,16) 59.6785 calculate D2E/DX2 analytically ! ! D28 D(8,6,14,9) -63.7016 calculate D2E/DX2 analytically ! ! D29 D(8,6,14,15) 60.532 calculate D2E/DX2 analytically ! ! D30 D(8,6,14,16) 175.7532 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,3) -90.4429 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) 22.5498 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) 162.0272 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,3) 64.139 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) 177.1318 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) -43.3908 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,6) 88.5546 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) -24.701 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) -165.2759 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,6) -66.0117 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) -179.2673 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) 40.1578 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.104034 -0.780255 0.000000 2 1 0 0.727979 -0.878447 1.018624 3 6 0 1.918394 -1.812392 -0.499712 4 1 0 1.834484 -2.797118 -0.041863 5 1 0 2.040398 -1.855957 -1.579664 6 6 0 1.243026 0.513578 -0.531857 7 1 0 0.638434 1.319863 -0.117362 8 1 0 1.379368 0.586817 -1.608009 9 6 0 3.841900 0.008266 -0.519023 10 1 0 4.212245 0.130944 -1.536464 11 6 0 3.721503 -1.308348 -0.021978 12 1 0 4.325390 -2.086227 -0.487959 13 1 0 3.645593 -1.452871 1.051459 14 6 0 3.036247 1.036663 0.011633 15 1 0 3.135074 2.042272 -0.392789 16 1 0 2.871843 1.038407 1.087869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090254 0.000000 3 C 1.406485 2.143522 0.000000 4 H 2.145471 2.455664 1.089198 0.000000 5 H 2.128204 3.070679 1.087694 1.814667 0.000000 6 C 1.405772 2.146392 2.422249 3.398621 2.710793 7 H 2.154310 2.476096 3.405218 4.287863 3.766917 8 H 2.128471 3.077419 2.697235 3.756456 2.530792 9 C 2.896042 3.584288 2.648593 3.482468 2.801017 10 H 3.584966 4.437055 3.180120 4.057231 2.943902 11 C 2.670301 3.198258 1.932225 2.403679 2.356348 12 H 3.510100 4.082878 2.422551 2.628494 2.542839 13 H 2.831519 2.973804 2.349171 2.506485 3.108366 14 C 2.652315 3.163823 3.102931 4.018081 3.448361 15 H 3.499438 4.039405 4.043535 5.023383 4.219381 16 H 2.759735 2.876678 3.399490 4.130818 4.022981 6 7 8 9 10 6 C 0.000000 7 H 1.089694 0.000000 8 H 1.087224 1.818892 0.000000 9 C 2.647575 3.484797 2.754029 0.000000 10 H 3.157832 4.024861 2.870214 1.089675 0.000000 11 C 3.118051 4.052395 3.404811 1.412452 2.146173 12 H 4.032602 5.033134 4.132641 2.149797 2.455201 13 H 3.485131 4.254081 4.045846 2.154036 3.086569 14 C 1.945415 2.417922 2.360265 1.410061 2.144738 15 H 2.436409 2.613608 2.584108 2.157016 2.474159 16 H 2.356269 2.553412 3.114350 2.141099 3.083389 11 12 13 14 15 11 C 0.000000 12 H 1.089456 0.000000 13 H 1.085779 1.798074 0.000000 14 C 2.443314 3.415249 2.765921 0.000000 15 H 3.421703 4.297722 3.816085 1.088381 0.000000 16 H 2.731472 3.789376 2.608923 1.088722 1.808144 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 1.374256 -0.388799 -0.260256 2 1 0 1.750311 -0.486992 -1.278880 3 6 0 0.559892 -1.420932 0.239456 4 1 0 0.643798 -2.405659 -0.218393 5 1 0 0.437888 -1.464497 1.319408 6 6 0 1.235270 0.905035 0.271601 7 1 0 1.839865 1.711317 -0.142894 8 1 0 1.098928 0.978274 1.347753 9 6 0 -1.363606 0.399734 0.258767 10 1 0 -1.733951 0.522413 1.276208 11 6 0 -1.243215 -0.916881 -0.238278 12 1 0 -1.847105 -1.694757 0.227703 13 1 0 -1.167305 -1.061404 -1.311715 14 6 0 -0.557949 1.428127 -0.271889 15 1 0 -0.656772 2.433737 0.132533 16 1 0 -0.393545 1.429870 -1.348125 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5309280 4.1409763 2.4902284 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 231.5563001606 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= 1.22D-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=4724677. 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) = -231.615668702 A.U. after 13 cycles NFock= 13 Conv=0.78D-08 -V/T= 2.0029 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=4701022. 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= 6.22D-02 1.06D-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= 2.72D-03 1.40D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.63D-05 1.45D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.39D-07 7.56D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-09 7.34D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.19D-12 4.13D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.72D-14 2.07D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 298 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 -- -11.17679 -11.17634 -11.17611 -11.17494 -11.15798 Alpha occ. eigenvalues -- -11.15424 -1.10005 -1.02355 -0.95959 -0.86517 Alpha occ. eigenvalues -- -0.76536 -0.74373 -0.64932 -0.62269 -0.60247 Alpha occ. eigenvalues -- -0.56300 -0.52555 -0.51180 -0.50534 -0.49512 Alpha occ. eigenvalues -- -0.47370 -0.36115 -0.26899 Alpha virt. eigenvalues -- 0.12158 0.23309 0.27797 0.28467 0.30692 Alpha virt. eigenvalues -- 0.32271 0.32716 0.34930 0.37212 0.37436 Alpha virt. eigenvalues -- 0.37964 0.38343 0.41335 0.51425 0.53406 Alpha virt. eigenvalues -- 0.55860 0.56008 0.87692 0.89498 0.90169 Alpha virt. eigenvalues -- 0.94863 0.97997 0.98596 1.06232 1.06833 Alpha virt. eigenvalues -- 1.06945 1.09273 1.11376 1.16134 1.19182 Alpha virt. eigenvalues -- 1.25967 1.26711 1.28166 1.29996 1.32050 Alpha virt. eigenvalues -- 1.32903 1.37342 1.39403 1.40680 1.42141 Alpha virt. eigenvalues -- 1.44392 1.47216 1.58904 1.60071 1.67949 Alpha virt. eigenvalues -- 1.77042 2.00177 2.00750 2.28297 2.33030 Alpha virt. eigenvalues -- 2.75486 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.315352 0.405001 0.428598 -0.042052 -0.049851 0.435148 2 H 0.405001 0.480320 -0.043858 -0.002585 0.002400 -0.043315 3 C 0.428598 -0.043858 5.409150 0.384695 0.393983 -0.114842 4 H -0.042052 -0.002585 0.384695 0.475765 -0.024134 0.003480 5 H -0.049851 0.002400 0.393983 -0.024134 0.484885 0.000167 6 C 0.435148 -0.043315 -0.114842 0.003480 0.000167 5.408166 7 H -0.040847 -0.002326 0.003344 -0.000058 -0.000062 0.384540 8 H -0.050166 0.002380 0.000362 -0.000060 0.002147 0.394152 9 C -0.054423 -0.000093 -0.064364 0.001371 -0.007193 -0.063643 10 H 0.000007 0.000005 0.000497 -0.000023 0.000420 0.000112 11 C -0.061665 0.000434 0.095637 -0.013574 -0.026370 -0.016602 12 H 0.001360 -0.000021 -0.011888 -0.000387 -0.000756 0.000181 13 H -0.006452 0.000397 -0.026244 -0.000837 0.001157 0.000426 14 C -0.064258 0.000074 -0.017096 0.000195 0.000448 0.086979 15 H 0.001259 -0.000021 0.000189 0.000000 -0.000013 -0.011226 16 H -0.007480 0.000547 0.000545 -0.000017 -0.000007 -0.025896 7 8 9 10 11 12 1 C -0.040847 -0.050166 -0.054423 0.000007 -0.061665 0.001360 2 H -0.002326 0.002380 -0.000093 0.000005 0.000434 -0.000021 3 C 0.003344 0.000362 -0.064364 0.000497 0.095637 -0.011888 4 H -0.000058 -0.000060 0.001371 -0.000023 -0.013574 -0.000387 5 H -0.000062 0.002147 -0.007193 0.000420 -0.026370 -0.000756 6 C 0.384540 0.394152 -0.063643 0.000112 -0.016602 0.000181 7 H 0.471607 -0.023679 0.001266 -0.000021 0.000178 0.000000 8 H -0.023679 0.483530 -0.007905 0.000569 0.000505 -0.000014 9 C 0.001266 -0.007905 5.306831 0.404588 0.431111 -0.042154 10 H -0.000021 0.000569 0.404588 0.478867 -0.043688 -0.002576 11 C 0.000178 0.000505 0.431111 -0.043688 5.402281 0.383559 12 H 0.000000 -0.000014 -0.042154 -0.002576 0.383559 0.478424 13 H -0.000012 -0.000008 -0.045341 0.002216 0.392956 -0.026361 14 C -0.012498 -0.025991 0.435342 -0.044000 -0.108133 0.003269 15 H -0.000417 -0.000607 -0.040667 -0.002316 0.003125 -0.000053 16 H -0.000659 0.001203 -0.048260 0.002325 0.000374 -0.000054 13 14 15 16 1 C -0.006452 -0.064258 0.001259 -0.007480 2 H 0.000397 0.000074 -0.000021 0.000547 3 C -0.026244 -0.017096 0.000189 0.000545 4 H -0.000837 0.000195 0.000000 -0.000017 5 H 0.001157 0.000448 -0.000013 -0.000007 6 C 0.000426 0.086979 -0.011226 -0.025896 7 H -0.000012 -0.012498 -0.000417 -0.000659 8 H -0.000008 -0.025991 -0.000607 0.001203 9 C -0.045341 0.435342 -0.040667 -0.048260 10 H 0.002216 -0.044000 -0.002316 0.002325 11 C 0.392956 -0.108133 0.003125 0.000374 12 H -0.026361 0.003269 -0.000053 -0.000054 13 H 0.481800 0.000216 -0.000056 0.001744 14 C 0.000216 5.407929 0.384011 0.393396 15 H -0.000056 0.384011 0.472714 -0.025177 16 H 0.001744 0.393396 -0.025177 0.483907 Mulliken charges: 1 1 C -0.209533 2 H 0.200662 3 C -0.438708 4 H 0.218221 5 H 0.222778 6 C -0.437824 7 H 0.219644 8 H 0.223580 9 C -0.206467 10 H 0.203019 11 C -0.440127 12 H 0.217472 13 H 0.224401 14 C -0.439883 15 H 0.219255 16 H 0.223509 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008871 3 C 0.002292 6 C 0.005400 9 C -0.003448 11 C 0.001746 14 C 0.002881 APT charges: 1 1 C -0.343813 2 H 0.456326 3 C -1.004831 4 H 0.534174 5 H 0.406126 6 C -0.993666 7 H 0.542852 8 H 0.395794 9 C -0.352940 10 H 0.457529 11 C -1.008382 12 H 0.537526 13 H 0.420164 14 C -0.995882 15 H 0.547877 16 H 0.401148 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.112513 3 C -0.064532 6 C -0.055020 9 C 0.104589 11 C -0.050692 14 C -0.046857 Electronic spatial extent (au): = 568.2652 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0397 Y= 0.0394 Z= 0.0003 Tot= 0.0559 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.0064 YY= -36.4074 ZZ= -37.2126 XY= 2.4139 XZ= -1.9241 YZ= 0.5973 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7976 YY= 2.8014 ZZ= 1.9962 XY= 2.4139 XZ= -1.9241 YZ= 0.5973 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2059 YYY= 0.5328 ZZZ= 0.0331 XYY= -0.1096 XXY= 0.0888 XXZ= 0.0085 XZZ= -0.0322 YZZ= -0.1997 YYZ= -0.2724 XYZ= -0.1255 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -389.0808 YYYY= -316.4853 ZZZZ= -87.2851 XXXY= 16.1738 XXXZ= -12.2286 YYYX= 5.3838 YYYZ= 3.3534 ZZZX= -2.4262 ZZZY= 0.8370 XXYY= -114.0565 XXZZ= -72.6581 YYZZ= -70.6401 XXYZ= 1.4380 YYXZ= -3.7550 ZZXY= 0.4843 N-N= 2.315563001606D+02 E-N=-1.001192566039D+03 KE= 2.309545926154D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 69.904 -0.437 67.944 -8.541 2.550 46.770 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 0.009520521 0.005488021 0.009818028 2 1 0.001860965 0.001032001 -0.009844285 3 6 -0.010002624 -0.005137872 -0.007726361 4 1 0.000997962 0.007806440 -0.003672661 5 1 0.001288439 -0.000779750 0.008599223 6 6 -0.011550559 -0.005278794 -0.006455349 7 1 0.005735596 -0.006951625 -0.002920227 8 1 -0.000912064 0.001769595 0.008564587 9 6 -0.009533208 -0.000632268 -0.002979314 10 1 -0.001720807 -0.000664020 0.009623747 11 6 0.008623138 0.005894079 0.003547330 12 1 -0.006251118 0.006319535 0.001344148 13 1 -0.001137355 0.003273589 -0.006893158 14 6 0.014397547 -0.003263045 0.008092238 15 1 -0.002245739 -0.008765294 0.000256166 16 1 0.000929306 -0.000110592 -0.009354112 ------------------------------------------------------------------- Cartesian Forces: Max 0.014397547 RMS 0.006354682 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015548848 RMS 0.004102123 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07302 0.00536 0.00990 0.01351 0.01670 Eigenvalues --- 0.02283 0.02779 0.03000 0.04522 0.04729 Eigenvalues --- 0.05115 0.05639 0.06149 0.06224 0.06399 Eigenvalues --- 0.06889 0.06924 0.07126 0.07211 0.08654 Eigenvalues --- 0.09232 0.09355 0.11796 0.12246 0.13242 Eigenvalues --- 0.16627 0.18157 0.18356 0.33559 0.35667 Eigenvalues --- 0.35842 0.36003 0.36110 0.36218 0.36254 Eigenvalues --- 0.36655 0.36696 0.36861 0.37079 0.42763 Eigenvalues --- 0.46914 0.49006 Eigenvectors required to have negative eigenvalues: R9 R6 R11 R12 R3 1 0.54882 -0.53718 0.16241 -0.16152 -0.15854 R2 D41 D4 D10 A15 1 0.15853 0.11449 0.11385 0.11274 -0.11172 RFO step: Lambda0=5.429058840D-05 Lambda=-6.45170524D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02228099 RMS(Int)= 0.00090234 Iteration 2 RMS(Cart)= 0.00086654 RMS(Int)= 0.00053665 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00053665 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06028 -0.00993 0.00000 -0.02782 -0.02782 2.03247 R2 2.65787 -0.00710 0.00000 -0.03091 -0.03073 2.62714 R3 2.65652 -0.01072 0.00000 -0.02967 -0.02954 2.62698 R4 2.05829 -0.00868 0.00000 -0.02498 -0.02498 2.03330 R5 2.05544 -0.00836 0.00000 -0.02541 -0.02541 2.03003 R6 3.65138 0.00129 0.00000 0.12802 0.12793 3.77930 R7 2.05922 -0.00944 0.00000 -0.02614 -0.02614 2.03309 R8 2.05456 -0.00847 0.00000 -0.02434 -0.02434 2.03021 R9 3.67630 0.00302 0.00000 0.09921 0.09930 3.77561 R10 2.05919 -0.00965 0.00000 -0.02659 -0.02659 2.03260 R11 2.66915 -0.01363 0.00000 -0.04339 -0.04352 2.62563 R12 2.66463 -0.01555 0.00000 -0.03866 -0.03884 2.62579 R13 2.05877 -0.00855 0.00000 -0.02522 -0.02522 2.03356 R14 2.05183 -0.00717 0.00000 -0.02157 -0.02157 2.03025 R15 2.05674 -0.00840 0.00000 -0.02337 -0.02337 2.03337 R16 2.05739 -0.00939 0.00000 -0.02729 -0.02729 2.03009 A1 2.05507 0.00037 0.00000 0.00718 0.00638 2.06146 A2 2.06063 -0.00053 0.00000 0.00146 0.00053 2.06115 A3 2.07572 0.00081 0.00000 0.02224 0.02121 2.09693 A4 2.05952 0.00029 0.00000 0.01355 0.01200 2.07152 A5 2.03432 0.00234 0.00000 0.03756 0.03571 2.07003 A6 1.83489 -0.00351 0.00000 -0.04434 -0.04378 1.79111 A7 1.97120 -0.00077 0.00000 0.01168 0.01028 1.98148 A8 1.77603 0.00089 0.00000 -0.01602 -0.01601 1.76002 A9 1.72264 -0.00004 0.00000 -0.03195 -0.03127 1.69137 A10 2.07400 -0.00009 0.00000 0.00413 0.00338 2.07738 A11 2.03631 0.00190 0.00000 0.03125 0.03043 2.06674 A12 1.80587 -0.00207 0.00000 -0.02471 -0.02415 1.78172 A13 1.97821 -0.00065 0.00000 0.00481 0.00411 1.98232 A14 1.77849 0.00016 0.00000 -0.01762 -0.01796 1.76053 A15 1.71411 0.00019 0.00000 -0.01978 -0.01941 1.69469 A16 2.05160 0.00060 0.00000 0.01032 0.00998 2.06157 A17 2.05270 0.00124 0.00000 0.00914 0.00872 2.06142 A18 2.09290 -0.00146 0.00000 0.00661 0.00530 2.09820 A19 1.80873 0.00224 0.00000 -0.01959 -0.01973 1.78900 A20 1.79800 -0.00269 0.00000 -0.03608 -0.03588 1.76211 A21 1.71578 -0.00017 0.00000 -0.02615 -0.02616 1.68961 A22 2.05759 -0.00026 0.00000 0.01494 0.01389 2.07149 A23 2.06910 -0.00124 0.00000 0.00575 0.00470 2.07379 A24 1.94612 0.00184 0.00000 0.03381 0.03266 1.97878 A25 1.79817 0.00102 0.00000 -0.01663 -0.01664 1.78153 A26 1.80115 -0.00193 0.00000 -0.03776 -0.03797 1.76318 A27 1.70864 -0.00038 0.00000 -0.01551 -0.01522 1.69342 A28 2.07389 -0.00050 0.00000 0.00444 0.00345 2.07735 A29 2.04819 0.00038 0.00000 0.02042 0.01972 2.06792 A30 1.96011 0.00096 0.00000 0.02124 0.02034 1.98045 D1 0.40132 -0.00144 0.00000 -0.06844 -0.06902 0.33231 D2 2.83442 0.00086 0.00000 0.02392 0.02450 2.85892 D3 -1.56241 -0.00029 0.00000 -0.02498 -0.02543 -1.58784 D4 3.08769 -0.00009 0.00000 0.00383 0.00359 3.09128 D5 -0.76240 0.00221 0.00000 0.09618 0.09711 -0.66529 D6 1.12395 0.00106 0.00000 0.04729 0.04718 1.17113 D7 -0.41633 0.00162 0.00000 0.06920 0.06929 -0.34704 D8 -2.88609 0.00011 0.00000 0.00657 0.00626 -2.87984 D9 1.53765 0.00035 0.00000 0.03230 0.03236 1.57001 D10 -3.10125 0.00003 0.00000 -0.00481 -0.00483 -3.10608 D11 0.71217 -0.00148 0.00000 -0.06744 -0.06786 0.64431 D12 -1.14727 -0.00123 0.00000 -0.04170 -0.04176 -1.18903 D13 -0.91617 -0.00071 0.00000 -0.02233 -0.02220 -0.93837 D14 -3.06948 -0.00020 0.00000 -0.01450 -0.01461 -3.08410 D15 1.21608 -0.00139 0.00000 -0.03239 -0.03242 1.18366 D16 -3.07303 0.00005 0.00000 -0.01107 -0.01108 -3.08410 D17 1.05685 0.00056 0.00000 -0.00324 -0.00349 1.05336 D18 -0.94078 -0.00062 0.00000 -0.02113 -0.02130 -0.96207 D19 1.18973 0.00064 0.00000 -0.00934 -0.00889 1.18084 D20 -0.96359 0.00114 0.00000 -0.00151 -0.00131 -0.96489 D21 -2.96121 -0.00004 0.00000 -0.01940 -0.01911 -2.98032 D22 0.98365 0.00112 0.00000 -0.00403 -0.00450 0.97915 D23 -3.13125 0.00016 0.00000 -0.02300 -0.02305 3.12889 D24 -1.12026 0.00055 0.00000 -0.01547 -0.01559 -1.13585 D25 -3.13769 0.00023 0.00000 -0.01727 -0.01752 3.12798 D26 -0.96940 -0.00072 0.00000 -0.03624 -0.03607 -1.00547 D27 1.04159 -0.00034 0.00000 -0.02871 -0.02861 1.01298 D28 -1.11180 -0.00036 0.00000 -0.02288 -0.02326 -1.13507 D29 1.05648 -0.00131 0.00000 -0.04186 -0.04181 1.01467 D30 3.06747 -0.00093 0.00000 -0.03433 -0.03435 3.03312 D31 -1.57853 0.00080 0.00000 -0.01253 -0.01259 -1.59112 D32 0.39357 -0.00112 0.00000 -0.06297 -0.06340 0.33017 D33 2.82791 0.00009 0.00000 0.02950 0.02974 2.85765 D34 1.11944 0.00206 0.00000 0.05323 0.05325 1.17269 D35 3.09153 0.00014 0.00000 0.00278 0.00244 3.09398 D36 -0.75731 0.00135 0.00000 0.09525 0.09558 -0.66173 D37 1.54557 0.00013 0.00000 0.02667 0.02667 1.57224 D38 -0.43111 0.00206 0.00000 0.08300 0.08319 -0.34792 D39 -2.88461 0.00044 0.00000 0.00610 0.00579 -2.87882 D40 -1.15212 -0.00097 0.00000 -0.03942 -0.03948 -1.19160 D41 -3.12880 0.00096 0.00000 0.01692 0.01705 -3.11176 D42 0.70089 -0.00066 0.00000 -0.05998 -0.06036 0.64053 Item Value Threshold Converged? Maximum Force 0.015549 0.000450 NO RMS Force 0.004102 0.000300 NO Maximum Displacement 0.077744 0.001800 NO RMS Displacement 0.022800 0.001200 NO Predicted change in Energy=-3.588153D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.117393 -0.781965 -0.000096 2 1 0 0.736047 -0.885232 1.000247 3 6 0 1.885050 -1.818492 -0.518782 4 1 0 1.820212 -2.789248 -0.059266 5 1 0 2.048431 -1.856310 -1.579857 6 6 0 1.222316 0.498167 -0.531831 7 1 0 0.644466 1.293744 -0.095223 8 1 0 1.363748 0.601458 -1.591802 9 6 0 3.837571 0.003848 -0.521204 10 1 0 4.215787 0.124892 -1.520819 11 6 0 3.743334 -1.283944 -0.008165 12 1 0 4.316460 -2.067913 -0.471774 13 1 0 3.625818 -1.411731 1.052079 14 6 0 3.068817 1.028837 0.016517 15 1 0 3.136364 2.012837 -0.413588 16 1 0 2.894099 1.036250 1.076467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075535 0.000000 3 C 1.390223 2.120998 0.000000 4 H 2.127591 2.433775 1.075977 0.000000 5 H 2.125252 3.053241 1.074246 1.798515 0.000000 6 C 1.390140 2.120734 2.409625 3.374595 2.706360 7 H 2.131027 2.440570 3.377049 4.249058 3.754743 8 H 2.123224 3.053355 2.698015 3.748855 2.551384 9 C 2.878963 3.567174 2.670817 3.476278 2.789615 10 H 3.568619 4.414150 3.195803 4.045632 2.937019 11 C 2.673502 3.196817 1.999922 2.442734 2.381284 12 H 3.479968 4.047831 2.444622 2.630921 2.533097 13 H 2.792109 2.937799 2.379776 2.528410 3.100466 14 C 2.662206 3.173831 3.129718 4.017778 3.451619 15 H 3.472483 4.019858 4.031864 4.991775 4.184982 16 H 2.760721 2.890518 3.422360 4.132500 4.017227 6 7 8 9 10 6 C 0.000000 7 H 1.075863 0.000000 8 H 1.074342 1.798993 0.000000 9 C 2.661583 3.470045 2.761000 0.000000 10 H 3.174634 4.019064 2.892453 1.075607 0.000000 11 C 3.131401 4.031753 3.424190 1.389423 2.120414 12 H 4.020211 4.992601 4.135035 2.126963 2.432905 13 H 3.454461 4.186210 4.019950 2.126952 3.054354 14 C 1.997965 2.441339 2.382563 1.389507 2.120392 15 H 2.443724 2.613045 2.553888 2.130566 2.440379 16 H 2.381389 2.549511 3.106554 2.123334 3.053412 11 12 13 14 15 11 C 0.000000 12 H 1.076111 0.000000 13 H 1.074364 1.797134 0.000000 14 C 2.409261 3.374152 2.709061 0.000000 15 H 3.376617 4.248356 3.757048 1.076015 0.000000 16 H 2.698319 3.749131 2.555116 1.074278 1.797965 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 1.413962 -0.008480 -0.273584 2 1 0 1.799744 -0.003045 -1.277535 3 6 0 0.957779 -1.214402 0.246388 4 1 0 1.276727 -2.130922 -0.218359 5 1 0 0.820403 -1.297330 1.308582 6 6 0 0.973972 1.195096 0.265214 7 1 0 1.312814 2.117734 -0.172285 8 1 0 0.819824 1.253988 1.326808 9 6 0 -1.412373 0.016408 0.273806 10 1 0 -1.799922 0.028939 1.277090 11 6 0 -0.980445 -1.197462 -0.246246 12 1 0 -1.317605 -2.107717 0.218270 13 1 0 -0.842755 -1.286374 -1.308034 14 6 0 -0.952211 1.211558 -0.265266 15 1 0 -1.277598 2.140179 0.170159 16 1 0 -0.795737 1.268241 -1.326575 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6032175 4.0712232 2.4872290 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.2609478906 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hjw13\Lab Reports\Year 3\Computational\TransitionStates\chair_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990747 -0.001466 -0.004528 -0.135639 Ang= -15.60 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=4724663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619175273 A.U. after 13 cycles NFock= 13 Conv=0.77D-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 0.002081202 0.000459668 0.001665813 2 1 -0.000646602 -0.000162733 0.000105864 3 6 -0.002208011 -0.001383084 -0.001261782 4 1 0.000230461 -0.000283236 0.000101093 5 1 0.000650279 0.000205437 -0.000221678 6 6 -0.001949159 -0.000013816 -0.001364058 7 1 0.000032384 0.000152110 0.000441694 8 1 0.000240464 0.000470993 -0.000163365 9 6 -0.001199921 -0.000324363 -0.001614485 10 1 0.000562230 0.000176859 -0.000058785 11 6 0.002304753 -0.000894210 0.001340769 12 1 -0.000213666 -0.000308660 -0.000289535 13 1 -0.000626734 0.000292102 0.000178030 14 6 0.001390786 0.001549792 0.001518808 15 1 -0.000299332 -0.000037181 -0.000619431 16 1 -0.000349135 0.000100323 0.000241049 ------------------------------------------------------------------- Cartesian Forces: Max 0.002304753 RMS 0.000951435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001419258 RMS 0.000370306 Search for a saddle point. Step number 2 out of a maximum of 98 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 --- -0.07306 0.00522 0.00990 0.01351 0.01633 Eigenvalues --- 0.02193 0.02776 0.02999 0.04518 0.04726 Eigenvalues --- 0.05112 0.05636 0.06146 0.06221 0.06394 Eigenvalues --- 0.06883 0.06918 0.07113 0.07210 0.08649 Eigenvalues --- 0.09215 0.09343 0.11790 0.12222 0.13203 Eigenvalues --- 0.16602 0.18137 0.18332 0.33551 0.35674 Eigenvalues --- 0.35855 0.36005 0.36115 0.36218 0.36256 Eigenvalues --- 0.36657 0.36712 0.36917 0.37110 0.42794 Eigenvalues --- 0.46914 0.49402 Eigenvectors required to have negative eigenvalues: R9 R6 R11 R12 R3 1 -0.54435 0.53726 -0.16217 0.16145 0.15865 R2 D41 D4 D10 D35 1 -0.15817 -0.11645 -0.11605 -0.11499 -0.11293 RFO step: Lambda0=4.299701487D-07 Lambda=-3.04665276D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01621631 RMS(Int)= 0.00016603 Iteration 2 RMS(Cart)= 0.00018346 RMS(Int)= 0.00005788 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005788 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03247 0.00034 0.00000 0.00089 0.00089 2.03335 R2 2.62714 0.00097 0.00000 -0.00184 -0.00182 2.62532 R3 2.62698 0.00099 0.00000 -0.00171 -0.00172 2.62527 R4 2.03330 0.00028 0.00000 0.00029 0.00029 2.03359 R5 2.03003 0.00031 0.00000 0.00017 0.00017 2.03020 R6 3.77930 0.00099 0.00000 0.03733 0.03731 3.81662 R7 2.03309 0.00027 0.00000 0.00056 0.00056 2.03365 R8 2.03021 0.00024 0.00000 0.00004 0.00004 2.03025 R9 3.77561 0.00079 0.00000 0.04107 0.04108 3.81669 R10 2.03260 0.00027 0.00000 0.00073 0.00073 2.03333 R11 2.62563 0.00142 0.00000 0.00038 0.00039 2.62602 R12 2.62579 0.00132 0.00000 0.00002 0.00001 2.62579 R13 2.03356 0.00024 0.00000 -0.00001 -0.00001 2.03355 R14 2.03025 0.00021 0.00000 -0.00016 -0.00016 2.03009 R15 2.03337 0.00019 0.00000 0.00019 0.00019 2.03356 R16 2.03009 0.00030 0.00000 0.00021 0.00021 2.03030 A1 2.06146 -0.00009 0.00000 0.00195 0.00185 2.06330 A2 2.06115 -0.00009 0.00000 0.00217 0.00205 2.06321 A3 2.09693 0.00038 0.00000 0.00586 0.00566 2.10259 A4 2.07152 0.00013 0.00000 0.00560 0.00549 2.07701 A5 2.07003 0.00025 0.00000 0.00478 0.00463 2.07465 A6 1.79111 -0.00034 0.00000 -0.01373 -0.01379 1.77732 A7 1.98148 -0.00001 0.00000 0.00542 0.00531 1.98678 A8 1.76002 -0.00006 0.00000 -0.00483 -0.00476 1.75526 A9 1.69137 -0.00022 0.00000 -0.00808 -0.00805 1.68332 A10 2.07738 0.00007 0.00000 -0.00043 -0.00047 2.07691 A11 2.06674 0.00016 0.00000 0.00814 0.00806 2.07480 A12 1.78172 -0.00014 0.00000 -0.00353 -0.00357 1.77815 A13 1.98232 -0.00001 0.00000 0.00437 0.00427 1.98659 A14 1.76053 -0.00015 0.00000 -0.00592 -0.00591 1.75462 A15 1.69469 -0.00011 0.00000 -0.01139 -0.01134 1.68335 A16 2.06157 0.00001 0.00000 0.00162 0.00156 2.06314 A17 2.06142 0.00007 0.00000 0.00166 0.00159 2.06301 A18 2.09820 0.00005 0.00000 0.00485 0.00468 2.10288 A19 1.78900 -0.00017 0.00000 -0.01181 -0.01189 1.77711 A20 1.76211 -0.00027 0.00000 -0.00666 -0.00659 1.75553 A21 1.68961 -0.00010 0.00000 -0.00662 -0.00663 1.68298 A22 2.07149 0.00018 0.00000 0.00561 0.00550 2.07699 A23 2.07379 -0.00006 0.00000 0.00089 0.00076 2.07456 A24 1.97878 0.00020 0.00000 0.00837 0.00828 1.98706 A25 1.78153 -0.00020 0.00000 -0.00359 -0.00365 1.77788 A26 1.76318 -0.00023 0.00000 -0.00838 -0.00837 1.75481 A27 1.69342 -0.00006 0.00000 -0.01007 -0.01002 1.68340 A28 2.07735 0.00014 0.00000 -0.00066 -0.00071 2.07664 A29 2.06792 0.00006 0.00000 0.00703 0.00695 2.07487 A30 1.98045 0.00010 0.00000 0.00648 0.00637 1.98682 D1 0.33231 -0.00044 0.00000 -0.01672 -0.01678 0.31553 D2 2.85892 0.00019 0.00000 0.01232 0.01237 2.87129 D3 -1.58784 -0.00019 0.00000 -0.00416 -0.00418 -1.59203 D4 3.09128 0.00011 0.00000 0.01244 0.01238 3.10366 D5 -0.66529 0.00075 0.00000 0.04148 0.04153 -0.62376 D6 1.17113 0.00036 0.00000 0.02500 0.02498 1.19611 D7 -0.34704 0.00043 0.00000 0.03334 0.03337 -0.31368 D8 -2.87984 0.00003 0.00000 0.01077 0.01073 -2.86910 D9 1.57001 0.00019 0.00000 0.02357 0.02359 1.59360 D10 -3.10608 -0.00012 0.00000 0.00424 0.00425 -3.10183 D11 0.64431 -0.00052 0.00000 -0.01833 -0.01838 0.62593 D12 -1.18903 -0.00036 0.00000 -0.00554 -0.00552 -1.19455 D13 -0.93837 -0.00004 0.00000 -0.02333 -0.02333 -0.96170 D14 -3.08410 -0.00006 0.00000 -0.02243 -0.02245 -3.10655 D15 1.18366 -0.00018 0.00000 -0.02787 -0.02786 1.15580 D16 -3.08410 -0.00002 0.00000 -0.02243 -0.02244 -3.10654 D17 1.05336 -0.00005 0.00000 -0.02153 -0.02156 1.03179 D18 -0.96207 -0.00017 0.00000 -0.02696 -0.02697 -0.98904 D19 1.18084 0.00006 0.00000 -0.02480 -0.02477 1.15606 D20 -0.96489 0.00003 0.00000 -0.02390 -0.02389 -0.98878 D21 -2.98032 -0.00009 0.00000 -0.02933 -0.02930 -3.00962 D22 0.97915 -0.00015 0.00000 -0.02091 -0.02094 0.95821 D23 3.12889 -0.00017 0.00000 -0.02618 -0.02620 3.10269 D24 -1.13585 -0.00014 0.00000 -0.02411 -0.02411 -1.15996 D25 3.12798 -0.00018 0.00000 -0.02494 -0.02497 3.10301 D26 -1.00547 -0.00019 0.00000 -0.03021 -0.03022 -1.03570 D27 1.01298 -0.00016 0.00000 -0.02814 -0.02814 0.98484 D28 -1.13507 -0.00025 0.00000 -0.02486 -0.02487 -1.15994 D29 1.01467 -0.00027 0.00000 -0.03012 -0.03012 0.98455 D30 3.03312 -0.00024 0.00000 -0.02805 -0.02804 3.00508 D31 -1.59112 -0.00005 0.00000 -0.00113 -0.00115 -1.59227 D32 0.33017 -0.00041 0.00000 -0.01465 -0.01471 0.31546 D33 2.85765 0.00020 0.00000 0.01393 0.01396 2.87161 D34 1.17269 0.00034 0.00000 0.02295 0.02293 1.19561 D35 3.09398 -0.00002 0.00000 0.00943 0.00937 3.10335 D36 -0.66173 0.00059 0.00000 0.03802 0.03804 -0.62369 D37 1.57224 0.00017 0.00000 0.02164 0.02165 1.59388 D38 -0.34792 0.00053 0.00000 0.03456 0.03458 -0.31334 D39 -2.87882 -0.00001 0.00000 0.00996 0.00991 -2.86891 D40 -1.19160 -0.00021 0.00000 -0.00243 -0.00242 -1.19403 D41 -3.11176 0.00015 0.00000 0.01049 0.01051 -3.10125 D42 0.64053 -0.00039 0.00000 -0.01412 -0.01416 0.62637 Item Value Threshold Converged? Maximum Force 0.001419 0.000450 NO RMS Force 0.000370 0.000300 NO Maximum Displacement 0.053684 0.001800 NO RMS Displacement 0.016258 0.001200 NO Predicted change in Energy=-1.561126D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.120467 -0.786752 0.002551 2 1 0 0.733961 -0.901745 1.000135 3 6 0 1.878336 -1.821329 -0.531605 4 1 0 1.817691 -2.797811 -0.083424 5 1 0 2.056929 -1.840141 -1.590826 6 6 0 1.209358 0.495937 -0.523540 7 1 0 0.639720 1.287257 -0.068078 8 1 0 1.346467 0.614024 -1.582554 9 6 0 3.839410 -0.000851 -0.523228 10 1 0 4.226385 0.112820 -1.520769 11 6 0 3.749774 -1.283293 0.004389 12 1 0 4.320524 -2.075014 -0.448854 13 1 0 3.609850 -1.399854 1.063117 14 6 0 3.081505 1.034985 0.009090 15 1 0 3.141485 2.010148 -0.441996 16 1 0 2.904050 1.056819 1.068499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076004 0.000000 3 C 1.389258 2.121664 0.000000 4 H 2.130227 2.437957 1.076132 0.000000 5 H 2.127308 3.056781 1.074336 1.801840 0.000000 6 C 1.389232 2.121581 2.411912 3.378246 2.704577 7 H 2.130169 2.437559 3.378215 4.251544 3.756043 8 H 2.127395 3.056633 2.705240 3.756336 2.554946 9 C 2.878669 3.574361 2.675822 3.479046 2.774886 10 H 3.574418 4.425079 3.198861 4.042220 2.919846 11 C 2.675783 3.198784 2.019667 2.456506 2.391760 12 H 3.479044 4.042222 2.456723 2.630618 2.546198 13 H 2.774477 2.919386 2.391427 2.545717 3.106257 14 C 2.676647 3.200634 3.146188 4.036844 3.446133 15 H 3.479194 4.044136 4.035319 4.999748 4.161826 16 H 2.777799 2.924026 3.449081 4.167166 4.022686 6 7 8 9 10 6 C 0.000000 7 H 1.076160 0.000000 8 H 1.074362 1.801769 0.000000 9 C 2.676560 3.479138 2.777590 0.000000 10 H 3.200578 4.043981 2.923859 1.075992 0.000000 11 C 3.146122 4.035519 3.448780 1.389630 2.121884 12 H 4.036672 4.999817 4.166679 2.130528 2.438130 13 H 3.445848 4.161952 4.022211 2.127533 3.056921 14 C 2.019704 2.455995 2.391839 1.389510 2.121699 15 H 2.456135 2.630820 2.544037 2.130216 2.437338 16 H 2.391895 2.544032 3.106480 2.127713 3.056798 11 12 13 14 15 11 C 0.000000 12 H 1.076107 0.000000 13 H 1.074277 1.801931 0.000000 14 C 2.412678 3.378901 2.705284 0.000000 15 H 3.378762 4.251909 3.756708 1.076114 0.000000 16 H 2.706234 3.757278 2.556057 1.074391 1.801891 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 1.412235 0.000529 -0.277725 2 1 0 1.805030 0.000058 -1.279472 3 6 0 0.977158 -1.205261 0.257828 4 1 0 1.301948 -2.125279 -0.196196 5 1 0 0.821890 -1.275734 1.318547 6 6 0 0.976078 1.206650 0.256131 7 1 0 1.298726 2.126262 -0.200304 8 1 0 0.822634 1.279211 1.317000 9 6 0 -1.412365 -0.001180 0.277584 10 1 0 -1.805245 -0.002109 1.279284 11 6 0 -0.975577 -1.206852 -0.257804 12 1 0 -1.299206 -2.127152 0.196421 13 1 0 -0.819850 -1.277166 -1.318405 14 6 0 -0.977584 1.205825 -0.256125 15 1 0 -1.301338 2.124754 0.200791 16 1 0 -0.824251 1.278886 -1.317005 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905924 4.0353778 2.4724091 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 231.7706141838 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: "\\icnas3.cc.ic.ac.uk\hjw13\Lab Reports\Year 3\Computational\TransitionStates\chair_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.000092 -0.000853 -0.004770 Ang= -0.56 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) = -231.619321473 A.U. after 11 cycles NFock= 11 Conv=0.37D-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 -0.000152268 -0.000035234 -0.000026058 2 1 0.000103345 0.000014563 -0.000101163 3 6 -0.000010878 -0.000153509 0.000053912 4 1 0.000010371 0.000077426 -0.000070777 5 1 -0.000050426 -0.000041510 0.000077269 6 6 -0.000103770 0.000188334 0.000042566 7 1 0.000010819 -0.000093479 -0.000099619 8 1 0.000000951 -0.000006829 0.000097804 9 6 0.000038020 -0.000072869 0.000218796 10 1 -0.000089804 -0.000046443 0.000093084 11 6 0.000029527 0.000280282 -0.000195148 12 1 -0.000041236 0.000056125 0.000070263 13 1 0.000092169 -0.000018898 -0.000035660 14 6 0.000116853 -0.000094606 -0.000103977 15 1 0.000038063 -0.000049775 0.000104057 16 1 0.000008263 -0.000003578 -0.000125350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000280282 RMS 0.000096341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000296384 RMS 0.000059203 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.07303 0.00567 0.00990 0.01351 0.01653 Eigenvalues --- 0.02165 0.02775 0.02999 0.04517 0.04724 Eigenvalues --- 0.05110 0.05634 0.06143 0.06223 0.06395 Eigenvalues --- 0.06878 0.06916 0.07105 0.07208 0.08646 Eigenvalues --- 0.09210 0.09336 0.11786 0.12200 0.13168 Eigenvalues --- 0.16582 0.18124 0.18316 0.33545 0.35674 Eigenvalues --- 0.35854 0.36005 0.36115 0.36218 0.36256 Eigenvalues --- 0.36657 0.36712 0.36915 0.37109 0.42791 Eigenvalues --- 0.46912 0.49399 Eigenvectors required to have negative eigenvalues: R9 R6 R11 R12 R3 1 -0.54395 0.53689 -0.16221 0.16140 0.15867 R2 D41 D4 D10 D35 1 -0.15814 -0.11707 -0.11643 -0.11556 -0.11331 RFO step: Lambda0=2.641623031D-12 Lambda=-1.98203605D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00124301 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03335 -0.00013 0.00000 -0.00030 -0.00030 2.03305 R2 2.62532 0.00002 0.00000 0.00002 0.00002 2.62533 R3 2.62527 0.00005 0.00000 0.00006 0.00006 2.62533 R4 2.03359 -0.00010 0.00000 -0.00028 -0.00028 2.03331 R5 2.03020 -0.00008 0.00000 -0.00019 -0.00019 2.03001 R6 3.81662 0.00009 0.00000 0.00126 0.00126 3.81788 R7 2.03365 -0.00012 0.00000 -0.00034 -0.00034 2.03331 R8 2.03025 -0.00010 0.00000 -0.00025 -0.00025 2.03000 R9 3.81669 0.00011 0.00000 0.00124 0.00124 3.81793 R10 2.03333 -0.00012 0.00000 -0.00028 -0.00028 2.03305 R11 2.62602 -0.00030 0.00000 -0.00078 -0.00078 2.62524 R12 2.62579 -0.00018 0.00000 -0.00052 -0.00052 2.62527 R13 2.03355 -0.00009 0.00000 -0.00023 -0.00023 2.03332 R14 2.03009 -0.00005 0.00000 -0.00007 -0.00007 2.03002 R15 2.03356 -0.00009 0.00000 -0.00024 -0.00024 2.03332 R16 2.03030 -0.00013 0.00000 -0.00030 -0.00030 2.03000 A1 2.06330 -0.00002 0.00000 -0.00049 -0.00049 2.06282 A2 2.06321 -0.00001 0.00000 -0.00036 -0.00036 2.06284 A3 2.10259 0.00002 0.00000 0.00055 0.00055 2.10314 A4 2.07701 0.00003 0.00000 0.00010 0.00010 2.07711 A5 2.07465 -0.00002 0.00000 0.00005 0.00005 2.07470 A6 1.77732 -0.00004 0.00000 0.00033 0.00033 1.77765 A7 1.98678 -0.00003 0.00000 -0.00026 -0.00026 1.98653 A8 1.75526 0.00003 0.00000 0.00001 0.00001 1.75527 A9 1.68332 0.00003 0.00000 -0.00019 -0.00019 1.68313 A10 2.07691 0.00002 0.00000 0.00016 0.00016 2.07707 A11 2.07480 0.00000 0.00000 -0.00006 -0.00006 2.07474 A12 1.77815 -0.00006 0.00000 -0.00046 -0.00046 1.77769 A13 1.98659 -0.00002 0.00000 -0.00006 -0.00006 1.98652 A14 1.75462 0.00007 0.00000 0.00062 0.00062 1.75524 A15 1.68335 0.00001 0.00000 -0.00022 -0.00022 1.68314 A16 2.06314 -0.00003 0.00000 -0.00030 -0.00030 2.06284 A17 2.06301 -0.00001 0.00000 -0.00015 -0.00015 2.06286 A18 2.10288 0.00004 0.00000 0.00025 0.00025 2.10312 A19 1.77711 0.00007 0.00000 0.00052 0.00052 1.77763 A20 1.75553 -0.00002 0.00000 -0.00025 -0.00025 1.75528 A21 1.68298 0.00002 0.00000 0.00012 0.00012 1.68311 A22 2.07699 0.00001 0.00000 0.00013 0.00013 2.07711 A23 2.07456 -0.00003 0.00000 0.00019 0.00019 2.07474 A24 1.98706 -0.00002 0.00000 -0.00056 -0.00056 1.98650 A25 1.77788 0.00005 0.00000 -0.00020 -0.00020 1.77768 A26 1.75481 0.00001 0.00000 0.00045 0.00045 1.75526 A27 1.68340 -0.00001 0.00000 -0.00027 -0.00027 1.68312 A28 2.07664 0.00001 0.00000 0.00045 0.00045 2.07709 A29 2.07487 -0.00002 0.00000 -0.00012 -0.00012 2.07475 A30 1.98682 -0.00001 0.00000 -0.00032 -0.00032 1.98650 D1 0.31553 0.00002 0.00000 -0.00001 -0.00001 0.31551 D2 2.87129 -0.00001 0.00000 -0.00029 -0.00029 2.87100 D3 -1.59203 -0.00001 0.00000 -0.00029 -0.00029 -1.59231 D4 3.10366 -0.00002 0.00000 -0.00104 -0.00104 3.10262 D5 -0.62376 -0.00005 0.00000 -0.00131 -0.00131 -0.62508 D6 1.19611 -0.00005 0.00000 -0.00131 -0.00131 1.19480 D7 -0.31368 -0.00005 0.00000 -0.00170 -0.00170 -0.31537 D8 -2.86910 -0.00004 0.00000 -0.00174 -0.00174 -2.87085 D9 1.59360 -0.00001 0.00000 -0.00118 -0.00118 1.59242 D10 -3.10183 -0.00001 0.00000 -0.00065 -0.00065 -3.10247 D11 0.62593 0.00000 0.00000 -0.00070 -0.00070 0.62523 D12 -1.19455 0.00003 0.00000 -0.00013 -0.00013 -1.19468 D13 -0.96170 0.00004 0.00000 0.00210 0.00210 -0.95960 D14 -3.10655 0.00001 0.00000 0.00187 0.00187 -3.10468 D15 1.15580 0.00004 0.00000 0.00247 0.00247 1.15827 D16 -3.10654 0.00001 0.00000 0.00186 0.00186 -3.10468 D17 1.03179 -0.00002 0.00000 0.00163 0.00163 1.03343 D18 -0.98904 0.00000 0.00000 0.00223 0.00223 -0.98680 D19 1.15606 0.00002 0.00000 0.00218 0.00218 1.15825 D20 -0.98878 -0.00001 0.00000 0.00195 0.00195 -0.98683 D21 -3.00962 0.00002 0.00000 0.00255 0.00255 -3.00706 D22 0.95821 -0.00003 0.00000 0.00115 0.00115 0.95936 D23 3.10269 0.00000 0.00000 0.00172 0.00172 3.10442 D24 -1.15996 -0.00002 0.00000 0.00141 0.00141 -1.15855 D25 3.10301 -0.00001 0.00000 0.00139 0.00139 3.10439 D26 -1.03570 0.00002 0.00000 0.00196 0.00196 -1.03374 D27 0.98484 0.00000 0.00000 0.00165 0.00165 0.98649 D28 -1.15994 -0.00001 0.00000 0.00140 0.00140 -1.15854 D29 0.98455 0.00002 0.00000 0.00197 0.00197 0.98652 D30 3.00508 0.00000 0.00000 0.00166 0.00166 3.00674 D31 -1.59227 0.00001 0.00000 -0.00002 -0.00002 -1.59230 D32 0.31546 0.00003 0.00000 0.00007 0.00007 0.31553 D33 2.87161 -0.00005 0.00000 -0.00056 -0.00056 2.87105 D34 1.19561 -0.00001 0.00000 -0.00070 -0.00070 1.19492 D35 3.10335 0.00001 0.00000 -0.00061 -0.00061 3.10274 D36 -0.62369 -0.00006 0.00000 -0.00123 -0.00123 -0.62493 D37 1.59388 -0.00003 0.00000 -0.00149 -0.00149 1.59240 D38 -0.31334 -0.00007 0.00000 -0.00208 -0.00208 -0.31542 D39 -2.86891 -0.00002 0.00000 -0.00198 -0.00198 -2.87089 D40 -1.19403 -0.00001 0.00000 -0.00078 -0.00078 -1.19481 D41 -3.10125 -0.00005 0.00000 -0.00138 -0.00138 -3.10263 D42 0.62637 0.00000 0.00000 -0.00128 -0.00128 0.62509 Item Value Threshold Converged? Maximum Force 0.000296 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.004498 0.001800 NO RMS Displacement 0.001243 0.001200 NO Predicted change in Energy=-9.910102D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.120017 -0.786431 0.002082 2 1 0 0.733925 -0.900610 0.999745 3 6 0 1.877874 -1.821666 -0.530836 4 1 0 1.817423 -2.797470 -0.081516 5 1 0 2.056122 -1.842030 -1.589983 6 6 0 1.209175 0.496118 -0.524395 7 1 0 0.638986 1.287440 -0.070050 8 1 0 1.347468 0.613775 -1.583170 9 6 0 3.839436 -0.000494 -0.523012 10 1 0 4.225546 0.113547 -1.520685 11 6 0 3.750273 -1.282929 0.003616 12 1 0 4.320567 -2.074319 -0.450493 13 1 0 3.611777 -1.400445 1.062387 14 6 0 3.081678 1.034807 0.009839 15 1 0 3.142140 2.010554 -0.439616 16 1 0 2.903506 1.055350 1.068992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075843 0.000000 3 C 1.389266 2.121237 0.000000 4 H 2.130174 2.437452 1.075982 0.000000 5 H 2.127263 3.056333 1.074234 1.801476 0.000000 6 C 1.389266 2.121253 2.412328 3.378436 2.705500 7 H 2.130149 2.437425 3.378418 4.251510 3.756601 8 H 2.127283 3.056346 2.705570 3.756650 2.556015 9 C 2.879002 3.573961 2.676650 3.479444 2.776668 10 H 3.573945 4.424082 3.199439 4.042807 2.921554 11 C 2.676706 3.199499 2.020335 2.457029 2.392132 12 H 3.479511 4.042868 2.457038 2.631506 2.545605 13 H 2.776712 2.921608 2.392114 2.545565 3.106465 14 C 2.676767 3.199641 3.146571 4.036463 3.447808 15 H 3.479540 4.043036 4.036409 5.000020 4.164754 16 H 2.776920 2.921927 3.447984 4.165029 4.022812 6 7 8 9 10 6 C 0.000000 7 H 1.075981 0.000000 8 H 1.074232 1.801473 0.000000 9 C 2.676732 3.479486 2.776899 0.000000 10 H 3.199601 4.042991 2.921894 1.075843 0.000000 11 C 3.146583 4.036376 3.448021 1.389218 2.121209 12 H 4.036504 5.000020 4.165108 2.130140 2.437437 13 H 3.447800 4.164688 4.022829 2.127247 3.056329 14 C 2.020361 2.457020 2.392161 1.389235 2.121240 15 H 2.457042 2.631587 2.545497 2.130138 2.437440 16 H 2.392149 2.545453 3.106478 2.127262 3.056339 11 12 13 14 15 11 C 0.000000 12 H 1.075987 0.000000 13 H 1.074238 1.801470 0.000000 14 C 2.412252 3.378375 2.705423 0.000000 15 H 3.378359 4.251470 3.756526 1.075987 0.000000 16 H 2.705474 3.756557 2.555899 1.074230 1.801460 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 1.412500 -0.000120 -0.277614 2 1 0 1.804448 -0.000215 -1.279519 3 6 0 0.976878 -1.206221 0.256815 4 1 0 1.300535 -2.125874 -0.198401 5 1 0 0.822559 -1.277964 1.317483 6 6 0 0.977095 1.206106 0.256708 7 1 0 1.300827 2.125636 -0.198703 8 1 0 0.822919 1.278051 1.317381 9 6 0 -1.412450 0.000067 0.277646 10 1 0 -1.804376 0.000025 1.279561 11 6 0 -0.977073 -1.206048 -0.256826 12 1 0 -1.300890 -2.125671 0.198350 13 1 0 -0.822741 -1.277802 -1.317495 14 6 0 -0.976941 1.206203 -0.256714 15 1 0 -1.300590 2.125798 0.198636 16 1 0 -0.822745 1.278097 -1.317387 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909081 4.0339528 2.4717814 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 231.7647812244 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: "\\icnas3.cc.ic.ac.uk\hjw13\Lab Reports\Year 3\Computational\TransitionStates\chair_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 -0.000086 0.000349 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322467 A.U. after 8 cycles NFock= 8 Conv=0.82D-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 0.000001163 -0.000002602 0.000008183 2 1 0.000002083 0.000002542 0.000007607 3 6 -0.000004392 0.000002979 -0.000014888 4 1 -0.000005152 -0.000006572 0.000002178 5 1 -0.000001060 -0.000005925 -0.000005962 6 6 -0.000000902 -0.000002433 -0.000005361 7 1 -0.000010651 0.000004175 -0.000000971 8 1 0.000000893 0.000002099 -0.000006571 9 6 0.000023766 0.000018428 -0.000020459 10 1 -0.000002906 0.000001366 -0.000006340 11 6 -0.000001795 -0.000042992 0.000024880 12 1 0.000003378 -0.000001444 -0.000002462 13 1 0.000006486 -0.000000069 0.000003419 14 6 -0.000014705 0.000026511 0.000009556 15 1 0.000003505 0.000004438 -0.000000933 16 1 0.000000288 -0.000000502 0.000008123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042992 RMS 0.000010976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047086 RMS 0.000007306 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07303 0.00494 0.00986 0.01353 0.01643 Eigenvalues --- 0.02146 0.02784 0.03001 0.04517 0.04718 Eigenvalues --- 0.05110 0.05619 0.06152 0.06226 0.06406 Eigenvalues --- 0.06877 0.06916 0.07105 0.07211 0.08646 Eigenvalues --- 0.09209 0.09335 0.11742 0.12201 0.13169 Eigenvalues --- 0.16583 0.18124 0.18319 0.33550 0.35680 Eigenvalues --- 0.35859 0.36006 0.36117 0.36218 0.36258 Eigenvalues --- 0.36657 0.36720 0.36944 0.37125 0.42873 Eigenvalues --- 0.46914 0.49470 Eigenvectors required to have negative eigenvalues: R9 R6 R11 R12 R3 1 -0.54430 0.53654 -0.16205 0.16154 0.15867 R2 D41 D4 D10 D35 1 -0.15817 -0.11677 -0.11626 -0.11539 -0.11322 RFO step: Lambda0=4.500864959D-11 Lambda=-2.53387056D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015307 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03305 0.00001 0.00000 0.00002 0.00002 2.03306 R2 2.62533 0.00001 0.00000 0.00000 0.00000 2.62534 R3 2.62533 0.00001 0.00000 0.00000 0.00000 2.62534 R4 2.03331 0.00001 0.00000 0.00002 0.00002 2.03333 R5 2.03001 0.00001 0.00000 0.00001 0.00001 2.03002 R6 3.81788 0.00001 0.00000 0.00017 0.00017 3.81805 R7 2.03331 0.00001 0.00000 0.00002 0.00002 2.03333 R8 2.03000 0.00001 0.00000 0.00002 0.00002 2.03002 R9 3.81793 0.00001 0.00000 0.00011 0.00011 3.81804 R10 2.03305 0.00000 0.00000 0.00002 0.00002 2.03306 R11 2.62524 0.00005 0.00000 0.00012 0.00012 2.62536 R12 2.62527 0.00003 0.00000 0.00008 0.00008 2.62535 R13 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R14 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R15 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R16 2.03000 0.00001 0.00000 0.00002 0.00002 2.03002 A1 2.06282 0.00000 0.00000 0.00002 0.00002 2.06283 A2 2.06284 0.00000 0.00000 -0.00001 -0.00001 2.06283 A3 2.10314 0.00000 0.00000 -0.00001 -0.00001 2.10313 A4 2.07711 0.00000 0.00000 -0.00004 -0.00004 2.07707 A5 2.07470 0.00000 0.00000 0.00005 0.00005 2.07475 A6 1.77765 0.00000 0.00000 -0.00001 -0.00001 1.77764 A7 1.98653 0.00000 0.00000 -0.00002 -0.00002 1.98651 A8 1.75527 0.00000 0.00000 0.00000 0.00000 1.75527 A9 1.68313 0.00000 0.00000 0.00003 0.00003 1.68316 A10 2.07707 0.00000 0.00000 0.00002 0.00002 2.07708 A11 2.07474 0.00000 0.00000 0.00000 0.00000 2.07474 A12 1.77769 0.00000 0.00000 -0.00008 -0.00008 1.77761 A13 1.98652 0.00000 0.00000 -0.00001 -0.00001 1.98651 A14 1.75524 0.00000 0.00000 0.00005 0.00005 1.75529 A15 1.68314 0.00000 0.00000 0.00003 0.00003 1.68317 A16 2.06284 0.00000 0.00000 -0.00001 -0.00001 2.06283 A17 2.06286 0.00000 0.00000 -0.00004 -0.00004 2.06282 A18 2.10312 0.00000 0.00000 0.00002 0.00002 2.10314 A19 1.77763 -0.00001 0.00000 0.00001 0.00001 1.77764 A20 1.75528 0.00000 0.00000 0.00000 0.00000 1.75528 A21 1.68311 0.00001 0.00000 0.00005 0.00005 1.68316 A22 2.07711 0.00000 0.00000 -0.00006 -0.00006 2.07706 A23 2.07474 0.00000 0.00000 0.00001 0.00001 2.07475 A24 1.98650 0.00000 0.00000 0.00001 0.00001 1.98652 A25 1.77768 -0.00001 0.00000 -0.00007 -0.00007 1.77761 A26 1.75526 0.00000 0.00000 0.00004 0.00004 1.75529 A27 1.68312 0.00000 0.00000 0.00005 0.00005 1.68317 A28 2.07709 0.00000 0.00000 -0.00001 -0.00001 2.07708 A29 2.07475 0.00000 0.00000 -0.00001 -0.00001 2.07474 A30 1.98650 0.00000 0.00000 0.00002 0.00002 1.98652 D1 0.31551 0.00000 0.00000 0.00004 0.00004 0.31555 D2 2.87100 0.00000 0.00000 0.00001 0.00001 2.87101 D3 -1.59231 0.00000 0.00000 0.00006 0.00006 -1.59225 D4 3.10262 0.00001 0.00000 0.00004 0.00004 3.10266 D5 -0.62508 0.00000 0.00000 0.00001 0.00001 -0.62506 D6 1.19480 0.00001 0.00000 0.00006 0.00006 1.19486 D7 -0.31537 0.00000 0.00000 -0.00024 -0.00024 -0.31562 D8 -2.87085 0.00000 0.00000 -0.00024 -0.00024 -2.87109 D9 1.59242 0.00000 0.00000 -0.00023 -0.00023 1.59219 D10 -3.10247 -0.00001 0.00000 -0.00025 -0.00025 -3.10272 D11 0.62523 0.00000 0.00000 -0.00024 -0.00024 0.62499 D12 -1.19468 -0.00001 0.00000 -0.00023 -0.00023 -1.19492 D13 -0.95960 0.00000 0.00000 0.00016 0.00016 -0.95944 D14 -3.10468 0.00000 0.00000 0.00022 0.00022 -3.10446 D15 1.15827 0.00000 0.00000 0.00019 0.00019 1.15846 D16 -3.10468 0.00000 0.00000 0.00021 0.00021 -3.10447 D17 1.03343 0.00000 0.00000 0.00027 0.00027 1.03370 D18 -0.98680 0.00000 0.00000 0.00024 0.00024 -0.98656 D19 1.15825 0.00000 0.00000 0.00022 0.00022 1.15847 D20 -0.98683 0.00000 0.00000 0.00028 0.00028 -0.98656 D21 -3.00706 0.00000 0.00000 0.00025 0.00025 -3.00682 D22 0.95936 0.00000 0.00000 0.00022 0.00022 0.95957 D23 3.10442 0.00000 0.00000 0.00019 0.00019 3.10461 D24 -1.15855 0.00000 0.00000 0.00023 0.00023 -1.15831 D25 3.10439 0.00000 0.00000 0.00022 0.00022 3.10462 D26 -1.03374 0.00000 0.00000 0.00020 0.00020 -1.03353 D27 0.98649 0.00000 0.00000 0.00024 0.00024 0.98673 D28 -1.15854 0.00000 0.00000 0.00023 0.00023 -1.15831 D29 0.98652 0.00000 0.00000 0.00021 0.00021 0.98672 D30 3.00674 0.00000 0.00000 0.00025 0.00025 3.00699 D31 -1.59230 0.00000 0.00000 0.00003 0.00003 -1.59226 D32 0.31553 0.00000 0.00000 0.00002 0.00002 0.31555 D33 2.87105 0.00000 0.00000 -0.00004 -0.00004 2.87101 D34 1.19492 0.00000 0.00000 -0.00009 -0.00009 1.19483 D35 3.10274 0.00000 0.00000 -0.00010 -0.00010 3.10264 D36 -0.62493 0.00000 0.00000 -0.00016 -0.00016 -0.62508 D37 1.59240 0.00000 0.00000 -0.00020 -0.00020 1.59220 D38 -0.31542 0.00000 0.00000 -0.00019 -0.00019 -0.31561 D39 -2.87089 0.00000 0.00000 -0.00019 -0.00019 -2.87108 D40 -1.19481 0.00000 0.00000 -0.00008 -0.00008 -1.19489 D41 -3.10263 0.00000 0.00000 -0.00007 -0.00007 -3.10270 D42 0.62509 0.00000 0.00000 -0.00007 -0.00007 0.62501 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000569 0.001800 YES RMS Displacement 0.000153 0.001200 YES Predicted change in Energy=-1.264684D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R6 R(3,11) 2.0203 -DE/DX = 0.0 ! ! R7 R(6,7) 1.076 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(6,14) 2.0204 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0758 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3892 -DE/DX = 0.0 ! ! R12 R(9,14) 1.3892 -DE/DX = 0.0 ! ! R13 R(11,12) 1.076 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R15 R(14,15) 1.076 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1906 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1922 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5008 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0095 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8718 -DE/DX = 0.0 ! ! A6 A(1,3,11) 101.852 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8195 -DE/DX = 0.0 ! ! A8 A(4,3,11) 100.5697 -DE/DX = 0.0 ! ! A9 A(5,3,11) 96.4361 -DE/DX = 0.0 ! ! A10 A(1,6,7) 119.0073 -DE/DX = 0.0 ! ! A11 A(1,6,8) 118.8738 -DE/DX = 0.0 ! ! A12 A(1,6,14) 101.8542 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8195 -DE/DX = 0.0 ! ! A14 A(7,6,14) 100.5676 -DE/DX = 0.0 ! ! A15 A(8,6,14) 96.4365 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.1919 -DE/DX = 0.0 ! ! A17 A(10,9,14) 118.1934 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.5001 -DE/DX = 0.0 ! ! A19 A(3,11,9) 101.8507 -DE/DX = 0.0 ! ! A20 A(3,11,12) 100.5701 -DE/DX = 0.0 ! ! A21 A(3,11,13) 96.4348 -DE/DX = 0.0 ! ! A22 A(9,11,12) 119.0099 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.874 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.8182 -DE/DX = 0.0 ! ! A25 A(6,14,9) 101.8534 -DE/DX = 0.0 ! ! A26 A(6,14,15) 100.5688 -DE/DX = 0.0 ! ! A27 A(6,14,16) 96.4359 -DE/DX = 0.0 ! ! A28 A(9,14,15) 119.0083 -DE/DX = 0.0 ! ! A29 A(9,14,16) 118.8745 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8178 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0777 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.4962 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -91.2328 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.7672 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -35.8142 -DE/DX = 0.0 ! ! D6 D(6,1,3,11) 68.4568 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -18.0695 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -164.4875 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) 91.239 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -177.7587 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 35.8233 -DE/DX = 0.0 ! ! D12 D(3,1,6,14) -68.4503 -DE/DX = 0.0 ! ! D13 D(1,3,11,9) -54.9812 -DE/DX = 0.0 ! ! D14 D(1,3,11,12) -177.8852 -DE/DX = 0.0 ! ! D15 D(1,3,11,13) 66.3641 -DE/DX = 0.0 ! ! D16 D(4,3,11,9) -177.885 -DE/DX = 0.0 ! ! D17 D(4,3,11,12) 59.2111 -DE/DX = 0.0 ! ! D18 D(4,3,11,13) -56.5397 -DE/DX = 0.0 ! ! D19 D(5,3,11,9) 66.3626 -DE/DX = 0.0 ! ! D20 D(5,3,11,12) -56.5414 -DE/DX = 0.0 ! ! D21 D(5,3,11,13) -172.2921 -DE/DX = 0.0 ! ! D22 D(1,6,14,9) 54.9672 -DE/DX = 0.0 ! ! D23 D(1,6,14,15) 177.8699 -DE/DX = 0.0 ! ! D24 D(1,6,14,16) -66.3798 -DE/DX = 0.0 ! ! D25 D(7,6,14,9) 177.8686 -DE/DX = 0.0 ! ! D26 D(7,6,14,15) -59.2287 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) 56.5216 -DE/DX = 0.0 ! ! D28 D(8,6,14,9) -66.3794 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) 56.5233 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) 172.2736 -DE/DX = 0.0 ! ! D31 D(10,9,11,3) -91.2318 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 18.0784 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 164.4988 -DE/DX = 0.0 ! ! D34 D(14,9,11,3) 68.4638 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 177.774 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -35.8056 -DE/DX = 0.0 ! ! D37 D(10,9,14,6) 91.2377 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -18.0721 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -164.4898 -DE/DX = 0.0 ! ! D40 D(11,9,14,6) -68.4576 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) -177.7674 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) 35.8149 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.120017 -0.786431 0.002082 2 1 0 0.733925 -0.900610 0.999745 3 6 0 1.877874 -1.821666 -0.530836 4 1 0 1.817423 -2.797470 -0.081516 5 1 0 2.056122 -1.842030 -1.589983 6 6 0 1.209175 0.496118 -0.524395 7 1 0 0.638986 1.287440 -0.070050 8 1 0 1.347468 0.613775 -1.583170 9 6 0 3.839436 -0.000494 -0.523012 10 1 0 4.225546 0.113547 -1.520685 11 6 0 3.750273 -1.282929 0.003616 12 1 0 4.320567 -2.074319 -0.450493 13 1 0 3.611777 -1.400445 1.062387 14 6 0 3.081678 1.034807 0.009839 15 1 0 3.142140 2.010554 -0.439616 16 1 0 2.903506 1.055350 1.068992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075843 0.000000 3 C 1.389266 2.121237 0.000000 4 H 2.130174 2.437452 1.075982 0.000000 5 H 2.127263 3.056333 1.074234 1.801476 0.000000 6 C 1.389266 2.121253 2.412328 3.378436 2.705500 7 H 2.130149 2.437425 3.378418 4.251510 3.756601 8 H 2.127283 3.056346 2.705570 3.756650 2.556015 9 C 2.879002 3.573961 2.676650 3.479444 2.776668 10 H 3.573945 4.424082 3.199439 4.042807 2.921554 11 C 2.676706 3.199499 2.020335 2.457029 2.392132 12 H 3.479511 4.042868 2.457038 2.631506 2.545605 13 H 2.776712 2.921608 2.392114 2.545565 3.106465 14 C 2.676767 3.199641 3.146571 4.036463 3.447808 15 H 3.479540 4.043036 4.036409 5.000020 4.164754 16 H 2.776920 2.921927 3.447984 4.165029 4.022812 6 7 8 9 10 6 C 0.000000 7 H 1.075981 0.000000 8 H 1.074232 1.801473 0.000000 9 C 2.676732 3.479486 2.776899 0.000000 10 H 3.199601 4.042991 2.921894 1.075843 0.000000 11 C 3.146583 4.036376 3.448021 1.389218 2.121209 12 H 4.036504 5.000020 4.165108 2.130140 2.437437 13 H 3.447800 4.164688 4.022829 2.127247 3.056329 14 C 2.020361 2.457020 2.392161 1.389235 2.121240 15 H 2.457042 2.631587 2.545497 2.130138 2.437440 16 H 2.392149 2.545453 3.106478 2.127262 3.056339 11 12 13 14 15 11 C 0.000000 12 H 1.075987 0.000000 13 H 1.074238 1.801470 0.000000 14 C 2.412252 3.378375 2.705423 0.000000 15 H 3.378359 4.251470 3.756526 1.075987 0.000000 16 H 2.705474 3.756557 2.555899 1.074230 1.801460 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 1.412500 -0.000120 -0.277614 2 1 0 1.804448 -0.000215 -1.279519 3 6 0 0.976878 -1.206221 0.256815 4 1 0 1.300535 -2.125874 -0.198401 5 1 0 0.822559 -1.277964 1.317483 6 6 0 0.977095 1.206106 0.256708 7 1 0 1.300827 2.125636 -0.198703 8 1 0 0.822919 1.278051 1.317381 9 6 0 -1.412450 0.000067 0.277646 10 1 0 -1.804376 0.000025 1.279561 11 6 0 -0.977073 -1.206048 -0.256826 12 1 0 -1.300890 -2.125671 0.198350 13 1 0 -0.822741 -1.277802 -1.317495 14 6 0 -0.976941 1.206203 -0.256714 15 1 0 -1.300590 2.125798 0.198636 16 1 0 -0.822745 1.278097 -1.317387 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909081 4.0339528 2.4717814 ********************************************************************** 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 -- -11.17061 -11.16999 -11.16991 -11.16970 -11.15034 Alpha occ. eigenvalues -- -11.15033 -1.10056 -1.03226 -0.95524 -0.87203 Alpha occ. eigenvalues -- -0.76461 -0.74765 -0.65471 -0.63083 -0.60684 Alpha occ. eigenvalues -- -0.57223 -0.52887 -0.50793 -0.50755 -0.50298 Alpha occ. eigenvalues -- -0.47901 -0.33712 -0.28105 Alpha virt. eigenvalues -- 0.14414 0.20680 0.28002 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34112 0.37756 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38825 0.41868 0.53029 0.53983 Alpha virt. eigenvalues -- 0.57311 0.57356 0.88003 0.88843 0.89369 Alpha virt. eigenvalues -- 0.93599 0.97945 0.98264 1.06958 1.07133 Alpha virt. eigenvalues -- 1.07493 1.09164 1.12132 1.14696 1.20027 Alpha virt. eigenvalues -- 1.26121 1.28953 1.29577 1.31546 1.33177 Alpha virt. eigenvalues -- 1.34293 1.38374 1.40630 1.41958 1.43381 Alpha virt. eigenvalues -- 1.45975 1.48856 1.61267 1.62740 1.67688 Alpha virt. eigenvalues -- 1.77724 1.95848 2.00059 2.28244 2.30817 Alpha virt. eigenvalues -- 2.75424 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303773 0.407693 0.438446 -0.044477 -0.049734 0.438455 2 H 0.407693 0.468730 -0.042379 -0.002378 0.002274 -0.042375 3 C 0.438446 -0.042379 5.373214 0.387644 0.397086 -0.112860 4 H -0.044477 -0.002378 0.387644 0.471748 -0.024074 0.003386 5 H -0.049734 0.002274 0.397086 -0.024074 0.474397 0.000556 6 C 0.438455 -0.042375 -0.112860 0.003386 0.000556 5.373177 7 H -0.044482 -0.002379 0.003386 -0.000062 -0.000042 0.387643 8 H -0.049730 0.002274 0.000555 -0.000042 0.001855 0.397087 9 C -0.052660 0.000010 -0.055830 0.001084 -0.006393 -0.055817 10 H 0.000010 0.000004 0.000216 -0.000016 0.000398 0.000217 11 C -0.055821 0.000216 0.093310 -0.010554 -0.021013 -0.018453 12 H 0.001084 -0.000016 -0.010554 -0.000292 -0.000563 0.000187 13 H -0.006392 0.000398 -0.021013 -0.000563 0.000960 0.000461 14 C -0.055812 0.000217 -0.018454 0.000187 0.000461 0.093309 15 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010553 16 H -0.006389 0.000397 0.000461 -0.000011 -0.000005 -0.021009 7 8 9 10 11 12 1 C -0.044482 -0.049730 -0.052660 0.000010 -0.055821 0.001084 2 H -0.002379 0.002274 0.000010 0.000004 0.000216 -0.000016 3 C 0.003386 0.000555 -0.055830 0.000216 0.093310 -0.010554 4 H -0.000062 -0.000042 0.001084 -0.000016 -0.010554 -0.000292 5 H -0.000042 0.001855 -0.006393 0.000398 -0.021013 -0.000563 6 C 0.387643 0.397087 -0.055817 0.000217 -0.018453 0.000187 7 H 0.471759 -0.024076 0.001084 -0.000016 0.000187 0.000000 8 H -0.024076 0.474389 -0.006390 0.000397 0.000461 -0.000011 9 C 0.001084 -0.006390 5.303796 0.407694 0.438438 -0.044481 10 H -0.000016 0.000397 0.407694 0.468714 -0.042377 -0.002378 11 C 0.000187 0.000461 0.438438 -0.042377 5.373217 0.387648 12 H 0.000000 -0.000011 -0.044481 -0.002378 0.387648 0.471748 13 H -0.000011 -0.000005 -0.049735 0.002274 0.397091 -0.024074 14 C -0.010554 -0.021010 0.438452 -0.042371 -0.112877 0.003386 15 H -0.000292 -0.000563 -0.044483 -0.002379 0.003386 -0.000062 16 H -0.000563 0.000959 -0.049733 0.002274 0.000555 -0.000042 13 14 15 16 1 C -0.006392 -0.055812 0.001084 -0.006389 2 H 0.000398 0.000217 -0.000016 0.000397 3 C -0.021013 -0.018454 0.000187 0.000461 4 H -0.000563 0.000187 0.000000 -0.000011 5 H 0.000960 0.000461 -0.000011 -0.000005 6 C 0.000461 0.093309 -0.010553 -0.021009 7 H -0.000011 -0.010554 -0.000292 -0.000563 8 H -0.000005 -0.021010 -0.000563 0.000959 9 C -0.049735 0.438452 -0.044483 -0.049733 10 H 0.002274 -0.042371 -0.002379 0.002274 11 C 0.397091 -0.112877 0.003386 0.000555 12 H -0.024074 0.003386 -0.000062 -0.000042 13 H 0.474391 0.000555 -0.000042 0.001855 14 C 0.000555 5.373183 0.387646 0.397091 15 H -0.000042 0.387646 0.471760 -0.024077 16 H 0.001855 0.397091 -0.024077 0.474387 Mulliken charges: 1 1 C -0.225047 2 H 0.207329 3 C -0.433416 4 H 0.218422 5 H 0.223847 6 C -0.433412 7 H 0.218417 8 H 0.223849 9 C -0.225038 10 H 0.207338 11 C -0.433414 12 H 0.218421 13 H 0.223849 14 C -0.433410 15 H 0.218415 16 H 0.223849 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017718 3 C 0.008853 6 C 0.008854 9 C -0.017700 11 C 0.008855 14 C 0.008855 Electronic spatial extent (au): = 569.8625 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0001 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3748 YY= -35.6419 ZZ= -36.8768 XY= 0.0006 XZ= -2.0260 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4103 YY= 3.3226 ZZ= 2.0877 XY= 0.0006 XZ= -2.0260 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0016 YYY= -0.0008 ZZZ= 0.0001 XYY= -0.0004 XXY= -0.0006 XXZ= -0.0002 XZZ= -0.0002 YZZ= 0.0007 YYZ= -0.0004 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6181 YYYY= -308.2053 ZZZZ= -86.4946 XXXY= 0.0043 XXXZ= -13.2402 YYYX= 0.0011 YYYZ= 0.0008 ZZZX= -2.6553 ZZZY= 0.0003 XXYY= -111.4785 XXZZ= -73.4596 YYZZ= -68.8232 XXYZ= 0.0003 YYXZ= -4.0262 ZZXY= 0.0002 N-N= 2.317647812244D+02 E-N=-1.001870752124D+03 KE= 2.312272261140D+02 1|1| IMPERIAL COLLEGE-CHWS-291|FTS|RHF|3-21G|C6H10|HJW13|10-Nov-2015|0 ||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity integral=g rid=ultrafine||Title Card Required||0,1|C,1.120017433,-0.7864310329,0. 0020815232|H,0.7339245193,-0.9006102143,0.9997451088|C,1.8778742115,-1 .8216660235,-0.5308364836|H,1.817422534,-2.7974700367,-0.0815158117|H, 2.0561224953,-1.842029507,-1.5899827994|C,1.2091751498,0.4961182757,-0 .5243948345|H,0.6389860453,1.287440247,-0.0700495355|H,1.3474676817,0. 6137749621,-1.5831704093|C,3.8394355226,-0.0004935119,-0.5230116609|H, 4.225545524,0.1135473851,-1.5206853873|C,3.7502726856,-1.2829289666,0. 0036162761|H,4.3205666941,-2.0743187587,-0.4504930732|H,3.6117771325,- 1.4004449643,1.0623871585|C,3.0816779409,1.0348070204,0.0098393679|H,3 .1421395254,2.010553849,-0.4396161918|H,2.903506105,1.0553501168,1.068 9917526||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6193225|RMSD=8.211 e-009|RMSF=1.098e-005|Dipole=0.0000931,-0.0000038,0.0000096|Quadrupole =-3.4955354,1.9761501,1.5193853,-1.7169501,-1.5047548,-0.4315|PG=C01 [ X(C6H10)]||@ If fifty million people say a stupid thing, it is still a stupid thing. -- Anatole France Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 10 13:54:01 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hjw13\Lab Reports\Year 3\Computational\TransitionStates\chair_ts.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.120017433,-0.7864310329,0.0020815232 H,0,0.7339245193,-0.9006102143,0.9997451088 C,0,1.8778742115,-1.8216660235,-0.5308364836 H,0,1.817422534,-2.7974700367,-0.0815158117 H,0,2.0561224953,-1.842029507,-1.5899827994 C,0,1.2091751498,0.4961182757,-0.5243948345 H,0,0.6389860453,1.287440247,-0.0700495355 H,0,1.3474676817,0.6137749621,-1.5831704093 C,0,3.8394355226,-0.0004935119,-0.5230116609 H,0,4.225545524,0.1135473851,-1.5206853873 C,0,3.7502726856,-1.2829289666,0.0036162761 H,0,4.3205666941,-2.0743187587,-0.4504930732 H,0,3.6117771325,-1.4004449643,1.0623871585 C,0,3.0816779409,1.0348070204,0.0098393679 H,0,3.1421395254,2.010553849,-0.4396161918 H,0,2.903506105,1.0553501168,1.0689917526 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0742 calculate D2E/DX2 analytically ! ! R6 R(3,11) 2.0203 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(6,14) 2.0204 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0758 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3892 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.3892 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0742 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1906 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1922 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.5008 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.0095 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8718 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 101.852 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.8195 calculate D2E/DX2 analytically ! ! A8 A(4,3,11) 100.5697 calculate D2E/DX2 analytically ! ! A9 A(5,3,11) 96.4361 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 119.0073 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 118.8738 calculate D2E/DX2 analytically ! ! A12 A(1,6,14) 101.8542 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8195 calculate D2E/DX2 analytically ! ! A14 A(7,6,14) 100.5676 calculate D2E/DX2 analytically ! ! A15 A(8,6,14) 96.4365 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 118.1919 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 118.1934 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 120.5001 calculate D2E/DX2 analytically ! ! A19 A(3,11,9) 101.8507 calculate D2E/DX2 analytically ! ! A20 A(3,11,12) 100.5701 calculate D2E/DX2 analytically ! ! A21 A(3,11,13) 96.4348 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 119.0099 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 118.874 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.8182 calculate D2E/DX2 analytically ! ! A25 A(6,14,9) 101.8534 calculate D2E/DX2 analytically ! ! A26 A(6,14,15) 100.5688 calculate D2E/DX2 analytically ! ! A27 A(6,14,16) 96.4359 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 119.0083 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 118.8745 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8178 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 18.0777 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 164.4962 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) -91.2328 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 177.7672 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -35.8142 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,11) 68.4568 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -18.0695 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -164.4875 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,14) 91.239 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) -177.7587 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) 35.8233 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,14) -68.4503 calculate D2E/DX2 analytically ! ! D13 D(1,3,11,9) -54.9812 calculate D2E/DX2 analytically ! ! D14 D(1,3,11,12) -177.8852 calculate D2E/DX2 analytically ! ! D15 D(1,3,11,13) 66.3641 calculate D2E/DX2 analytically ! ! D16 D(4,3,11,9) -177.885 calculate D2E/DX2 analytically ! ! D17 D(4,3,11,12) 59.2111 calculate D2E/DX2 analytically ! ! D18 D(4,3,11,13) -56.5397 calculate D2E/DX2 analytically ! ! D19 D(5,3,11,9) 66.3626 calculate D2E/DX2 analytically ! ! D20 D(5,3,11,12) -56.5414 calculate D2E/DX2 analytically ! ! D21 D(5,3,11,13) -172.2921 calculate D2E/DX2 analytically ! ! D22 D(1,6,14,9) 54.9672 calculate D2E/DX2 analytically ! ! D23 D(1,6,14,15) 177.8699 calculate D2E/DX2 analytically ! ! D24 D(1,6,14,16) -66.3798 calculate D2E/DX2 analytically ! ! D25 D(7,6,14,9) 177.8686 calculate D2E/DX2 analytically ! ! D26 D(7,6,14,15) -59.2287 calculate D2E/DX2 analytically ! ! D27 D(7,6,14,16) 56.5216 calculate D2E/DX2 analytically ! ! D28 D(8,6,14,9) -66.3794 calculate D2E/DX2 analytically ! ! D29 D(8,6,14,15) 56.5233 calculate D2E/DX2 analytically ! ! D30 D(8,6,14,16) 172.2736 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,3) -91.2318 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) 18.0784 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) 164.4988 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,3) 68.4638 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) 177.774 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) -35.8056 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,6) 91.2377 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) -18.0721 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) -164.4898 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,6) -68.4576 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) -177.7674 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) 35.8149 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.120017 -0.786431 0.002082 2 1 0 0.733925 -0.900610 0.999745 3 6 0 1.877874 -1.821666 -0.530836 4 1 0 1.817423 -2.797470 -0.081516 5 1 0 2.056122 -1.842030 -1.589983 6 6 0 1.209175 0.496118 -0.524395 7 1 0 0.638986 1.287440 -0.070050 8 1 0 1.347468 0.613775 -1.583170 9 6 0 3.839436 -0.000494 -0.523012 10 1 0 4.225546 0.113547 -1.520685 11 6 0 3.750273 -1.282929 0.003616 12 1 0 4.320567 -2.074319 -0.450493 13 1 0 3.611777 -1.400445 1.062387 14 6 0 3.081678 1.034807 0.009839 15 1 0 3.142140 2.010554 -0.439616 16 1 0 2.903506 1.055350 1.068992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075843 0.000000 3 C 1.389266 2.121237 0.000000 4 H 2.130174 2.437452 1.075982 0.000000 5 H 2.127263 3.056333 1.074234 1.801476 0.000000 6 C 1.389266 2.121253 2.412328 3.378436 2.705500 7 H 2.130149 2.437425 3.378418 4.251510 3.756601 8 H 2.127283 3.056346 2.705570 3.756650 2.556015 9 C 2.879002 3.573961 2.676650 3.479444 2.776668 10 H 3.573945 4.424082 3.199439 4.042807 2.921554 11 C 2.676706 3.199499 2.020335 2.457029 2.392132 12 H 3.479511 4.042868 2.457038 2.631506 2.545605 13 H 2.776712 2.921608 2.392114 2.545565 3.106465 14 C 2.676767 3.199641 3.146571 4.036463 3.447808 15 H 3.479540 4.043036 4.036409 5.000020 4.164754 16 H 2.776920 2.921927 3.447984 4.165029 4.022812 6 7 8 9 10 6 C 0.000000 7 H 1.075981 0.000000 8 H 1.074232 1.801473 0.000000 9 C 2.676732 3.479486 2.776899 0.000000 10 H 3.199601 4.042991 2.921894 1.075843 0.000000 11 C 3.146583 4.036376 3.448021 1.389218 2.121209 12 H 4.036504 5.000020 4.165108 2.130140 2.437437 13 H 3.447800 4.164688 4.022829 2.127247 3.056329 14 C 2.020361 2.457020 2.392161 1.389235 2.121240 15 H 2.457042 2.631587 2.545497 2.130138 2.437440 16 H 2.392149 2.545453 3.106478 2.127262 3.056339 11 12 13 14 15 11 C 0.000000 12 H 1.075987 0.000000 13 H 1.074238 1.801470 0.000000 14 C 2.412252 3.378375 2.705423 0.000000 15 H 3.378359 4.251470 3.756526 1.075987 0.000000 16 H 2.705474 3.756557 2.555899 1.074230 1.801460 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 1.412500 -0.000120 -0.277614 2 1 0 1.804448 -0.000215 -1.279519 3 6 0 0.976878 -1.206221 0.256815 4 1 0 1.300535 -2.125874 -0.198401 5 1 0 0.822559 -1.277964 1.317483 6 6 0 0.977095 1.206106 0.256708 7 1 0 1.300827 2.125636 -0.198703 8 1 0 0.822919 1.278051 1.317381 9 6 0 -1.412450 0.000067 0.277646 10 1 0 -1.804376 0.000025 1.279561 11 6 0 -0.977073 -1.206048 -0.256826 12 1 0 -1.300890 -2.125671 0.198350 13 1 0 -0.822741 -1.277802 -1.317495 14 6 0 -0.976941 1.206203 -0.256714 15 1 0 -1.300590 2.125798 0.198636 16 1 0 -0.822745 1.278097 -1.317387 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909081 4.0339528 2.4717814 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 231.7647812244 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: "\\icnas3.cc.ic.ac.uk\hjw13\Lab Reports\Year 3\Computational\TransitionStates\chair_ts.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) = -231.619322467 A.U. after 1 cycles NFock= 1 Conv=0.28D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.13D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.72D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.65D-08 6.66D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.04D-10 5.47D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.12D-12 6.85D-07. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.64D-13 1.50D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 3.40D-14 5.92D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 31 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-02 1.25D-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= 3.90D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 7.78D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.89D-07. 33 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 303 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 -- -11.17061 -11.16999 -11.16991 -11.16970 -11.15034 Alpha occ. eigenvalues -- -11.15033 -1.10056 -1.03226 -0.95524 -0.87203 Alpha occ. eigenvalues -- -0.76461 -0.74765 -0.65471 -0.63083 -0.60684 Alpha occ. eigenvalues -- -0.57223 -0.52887 -0.50793 -0.50755 -0.50298 Alpha occ. eigenvalues -- -0.47901 -0.33712 -0.28105 Alpha virt. eigenvalues -- 0.14414 0.20680 0.28002 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34112 0.37756 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38825 0.41868 0.53029 0.53983 Alpha virt. eigenvalues -- 0.57311 0.57356 0.88003 0.88843 0.89369 Alpha virt. eigenvalues -- 0.93599 0.97945 0.98264 1.06958 1.07133 Alpha virt. eigenvalues -- 1.07493 1.09164 1.12132 1.14696 1.20027 Alpha virt. eigenvalues -- 1.26121 1.28953 1.29577 1.31546 1.33177 Alpha virt. eigenvalues -- 1.34293 1.38374 1.40630 1.41958 1.43381 Alpha virt. eigenvalues -- 1.45975 1.48856 1.61267 1.62740 1.67688 Alpha virt. eigenvalues -- 1.77724 1.95848 2.00059 2.28244 2.30817 Alpha virt. eigenvalues -- 2.75424 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303773 0.407693 0.438446 -0.044477 -0.049734 0.438455 2 H 0.407693 0.468730 -0.042379 -0.002378 0.002274 -0.042375 3 C 0.438446 -0.042379 5.373214 0.387644 0.397086 -0.112860 4 H -0.044477 -0.002378 0.387644 0.471748 -0.024074 0.003386 5 H -0.049734 0.002274 0.397086 -0.024074 0.474397 0.000556 6 C 0.438455 -0.042375 -0.112860 0.003386 0.000556 5.373177 7 H -0.044482 -0.002379 0.003386 -0.000062 -0.000042 0.387643 8 H -0.049730 0.002274 0.000555 -0.000042 0.001855 0.397087 9 C -0.052660 0.000010 -0.055830 0.001084 -0.006393 -0.055817 10 H 0.000010 0.000004 0.000216 -0.000016 0.000398 0.000217 11 C -0.055821 0.000216 0.093310 -0.010554 -0.021013 -0.018453 12 H 0.001084 -0.000016 -0.010554 -0.000292 -0.000563 0.000187 13 H -0.006392 0.000398 -0.021013 -0.000563 0.000960 0.000461 14 C -0.055812 0.000217 -0.018454 0.000187 0.000461 0.093309 15 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010553 16 H -0.006389 0.000397 0.000461 -0.000011 -0.000005 -0.021009 7 8 9 10 11 12 1 C -0.044482 -0.049730 -0.052660 0.000010 -0.055821 0.001084 2 H -0.002379 0.002274 0.000010 0.000004 0.000216 -0.000016 3 C 0.003386 0.000555 -0.055830 0.000216 0.093310 -0.010554 4 H -0.000062 -0.000042 0.001084 -0.000016 -0.010554 -0.000292 5 H -0.000042 0.001855 -0.006393 0.000398 -0.021013 -0.000563 6 C 0.387643 0.397087 -0.055817 0.000217 -0.018453 0.000187 7 H 0.471759 -0.024076 0.001084 -0.000016 0.000187 0.000000 8 H -0.024076 0.474389 -0.006390 0.000397 0.000461 -0.000011 9 C 0.001084 -0.006390 5.303796 0.407694 0.438438 -0.044481 10 H -0.000016 0.000397 0.407694 0.468714 -0.042377 -0.002378 11 C 0.000187 0.000461 0.438438 -0.042377 5.373217 0.387648 12 H 0.000000 -0.000011 -0.044481 -0.002378 0.387648 0.471748 13 H -0.000011 -0.000005 -0.049735 0.002274 0.397091 -0.024074 14 C -0.010554 -0.021010 0.438452 -0.042371 -0.112877 0.003386 15 H -0.000292 -0.000563 -0.044483 -0.002379 0.003386 -0.000062 16 H -0.000563 0.000959 -0.049733 0.002274 0.000555 -0.000042 13 14 15 16 1 C -0.006392 -0.055812 0.001084 -0.006389 2 H 0.000398 0.000217 -0.000016 0.000397 3 C -0.021013 -0.018454 0.000187 0.000461 4 H -0.000563 0.000187 0.000000 -0.000011 5 H 0.000960 0.000461 -0.000011 -0.000005 6 C 0.000461 0.093309 -0.010553 -0.021009 7 H -0.000011 -0.010554 -0.000292 -0.000563 8 H -0.000005 -0.021010 -0.000563 0.000959 9 C -0.049735 0.438452 -0.044483 -0.049733 10 H 0.002274 -0.042371 -0.002379 0.002274 11 C 0.397091 -0.112877 0.003386 0.000555 12 H -0.024074 0.003386 -0.000062 -0.000042 13 H 0.474391 0.000555 -0.000042 0.001855 14 C 0.000555 5.373183 0.387646 0.397091 15 H -0.000042 0.387646 0.471760 -0.024077 16 H 0.001855 0.397091 -0.024077 0.474387 Mulliken charges: 1 1 C -0.225047 2 H 0.207329 3 C -0.433416 4 H 0.218422 5 H 0.223847 6 C -0.433412 7 H 0.218417 8 H 0.223849 9 C -0.225038 10 H 0.207338 11 C -0.433414 12 H 0.218421 13 H 0.223849 14 C -0.433410 15 H 0.218415 16 H 0.223849 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017718 3 C 0.008853 6 C 0.008854 9 C -0.017700 11 C 0.008855 14 C 0.008855 APT charges: 1 1 C -0.212476 2 H 0.027450 3 C 0.084211 4 H 0.018030 5 H -0.009724 6 C 0.084220 7 H 0.018022 8 H -0.009720 9 C -0.212456 10 H 0.027454 11 C 0.084186 12 H 0.018032 13 H -0.009719 14 C 0.084185 15 H 0.018024 16 H -0.009717 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.185027 3 C 0.092516 6 C 0.092522 9 C -0.185002 11 C 0.092499 14 C 0.092492 Electronic spatial extent (au): = 569.8625 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0001 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3748 YY= -35.6419 ZZ= -36.8768 XY= 0.0006 XZ= -2.0260 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4103 YY= 3.3226 ZZ= 2.0877 XY= 0.0006 XZ= -2.0260 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0016 YYY= -0.0008 ZZZ= 0.0001 XYY= -0.0004 XXY= -0.0006 XXZ= -0.0002 XZZ= -0.0002 YZZ= 0.0007 YYZ= -0.0004 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6181 YYYY= -308.2053 ZZZZ= -86.4946 XXXY= 0.0043 XXXZ= -13.2402 YYYX= 0.0011 YYYZ= 0.0008 ZZZX= -2.6553 ZZZY= 0.0003 XXYY= -111.4785 XXZZ= -73.4596 YYZZ= -68.8232 XXYZ= 0.0003 YYXZ= -4.0262 ZZXY= 0.0002 N-N= 2.317647812244D+02 E-N=-1.001870752351D+03 KE= 2.312272261918D+02 Exact polarizability: 64.160 0.001 70.936 -5.804 0.000 49.761 Approx polarizability: 63.868 0.001 69.186 -7.400 0.001 45.874 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.9322 -5.0185 -3.7240 -3.4544 -0.0003 -0.0003 Low frequencies --- -0.0001 209.4701 396.0670 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0470005 2.5573030 0.4527753 Diagonal vibrational hyperpolarizability: -0.0026308 0.0046115 0.0015899 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 -- -817.9322 209.4700 396.0670 Red. masses -- 9.8845 2.2189 6.7659 Frc consts -- 3.8962 0.0574 0.6253 IR Inten -- 5.8613 1.5751 0.0000 Raman Activ -- 0.0000 0.0000 16.9008 Depolar (P) -- 0.7468 0.4763 0.3841 Depolar (U) -- 0.8551 0.6452 0.5550 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.00 0.00 -0.06 0.00 0.20 0.00 0.01 2 1 0.00 -0.05 0.00 0.00 -0.21 0.00 0.26 0.00 0.04 3 6 0.43 0.07 0.06 -0.04 0.03 0.15 0.33 0.00 0.04 4 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 0.25 -0.01 0.02 5 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 0.16 0.02 0.01 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 0.25 0.01 0.02 8 1 0.20 0.05 0.05 0.16 0.20 -0.15 0.16 -0.02 0.01 9 6 0.00 -0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 -0.01 10 1 0.00 -0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 -0.04 11 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 -0.33 0.00 -0.04 12 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 -0.25 -0.01 -0.02 13 1 0.20 0.05 0.05 0.16 0.20 -0.15 -0.16 0.02 -0.01 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 0.05 -0.05 -0.16 0.20 0.15 -0.16 -0.02 -0.01 4 5 6 A A A Frequencies -- 419.2242 421.9910 497.0508 Red. masses -- 4.3762 1.9980 1.8038 Frc consts -- 0.4532 0.2096 0.2626 IR Inten -- 0.0000 6.3550 0.0000 Raman Activ -- 17.2159 0.0001 3.8800 Depolar (P) -- 0.7500 0.7490 0.5423 Depolar (U) -- 0.8571 0.8565 0.7033 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 2 1 0.00 0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 3 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 4 1 -0.16 0.14 0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 5 1 -0.26 0.23 -0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 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 0.26 0.23 0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 9 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 10 1 0.00 -0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 11 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 12 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 13 1 -0.26 -0.23 -0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 14 6 0.20 -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 0.26 -0.23 0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 7 8 9 A A A Frequencies -- 528.0752 574.8102 876.2057 Red. masses -- 1.5774 2.6373 1.6030 Frc consts -- 0.2592 0.5134 0.7251 IR Inten -- 1.2915 0.0000 171.7206 Raman Activ -- 0.0000 36.2161 0.0068 Depolar (P) -- 0.7213 0.7495 0.7202 Depolar (U) -- 0.8381 0.8568 0.8374 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.05 0.22 0.00 -0.02 0.15 0.00 0.02 2 1 0.36 0.00 0.06 0.58 0.00 0.13 -0.34 0.00 -0.18 3 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 -0.04 0.02 0.01 4 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 -0.37 -0.03 -0.12 5 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 0.14 -0.03 0.03 6 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 -0.04 -0.02 0.01 7 1 0.00 0.03 0.24 -0.06 0.01 0.02 -0.37 0.03 -0.12 8 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 0.15 0.03 0.03 9 6 0.10 0.00 -0.05 -0.22 0.00 0.02 0.15 0.00 0.01 10 1 0.36 0.00 0.06 -0.58 0.00 -0.13 -0.32 0.00 -0.17 11 6 -0.05 -0.07 0.00 0.06 0.05 0.09 -0.04 -0.02 0.01 12 1 0.00 0.03 0.24 0.06 -0.01 -0.02 -0.35 0.03 -0.11 13 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 0.14 0.03 0.03 14 6 -0.05 0.07 0.00 0.06 -0.05 0.09 -0.04 0.02 0.01 15 1 0.00 -0.03 0.24 0.06 0.01 -0.02 -0.35 -0.03 -0.11 16 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 0.14 -0.03 0.03 10 11 12 A A A Frequencies -- 876.6496 905.2966 909.6551 Red. masses -- 1.3914 1.1815 1.1448 Frc consts -- 0.6300 0.5705 0.5581 IR Inten -- 0.1192 30.2040 0.0001 Raman Activ -- 9.7443 0.0000 0.7403 Depolar (P) -- 0.7222 0.7328 0.7500 Depolar (U) -- 0.8387 0.8458 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 -0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 2 1 0.41 0.00 0.16 0.00 -0.11 0.00 0.00 0.06 0.00 3 6 0.01 -0.03 -0.02 -0.02 0.04 -0.01 0.02 -0.03 -0.04 4 1 0.30 -0.02 0.15 -0.42 -0.02 -0.17 0.21 -0.11 0.26 5 1 -0.13 0.06 -0.04 -0.18 -0.03 -0.05 -0.29 0.20 -0.07 6 6 0.01 0.03 -0.02 0.02 0.04 0.01 -0.02 -0.03 0.04 7 1 0.30 0.02 0.15 0.42 -0.02 0.17 -0.21 -0.11 -0.26 8 1 -0.13 -0.06 -0.04 0.18 -0.03 0.05 0.29 0.20 0.07 9 6 0.11 0.00 0.05 0.00 -0.06 0.00 0.00 0.02 0.00 10 1 -0.42 0.00 -0.16 0.00 -0.11 0.00 0.00 -0.06 0.00 11 6 -0.01 -0.04 0.02 0.02 0.04 0.01 0.02 0.03 -0.04 12 1 -0.32 -0.02 -0.16 0.42 -0.02 0.17 0.21 0.11 0.25 13 1 0.14 0.06 0.04 0.18 -0.03 0.05 -0.29 -0.20 -0.07 14 6 -0.01 0.04 0.02 -0.02 0.04 -0.01 -0.02 0.03 0.04 15 1 -0.32 0.02 -0.16 -0.42 -0.02 -0.17 -0.21 0.11 -0.25 16 1 0.14 -0.06 0.04 -0.18 -0.03 -0.05 0.29 -0.20 0.07 13 14 15 A A A Frequencies -- 1019.1653 1087.1918 1097.1249 Red. masses -- 1.2973 1.9465 1.2730 Frc consts -- 0.7939 1.3555 0.9028 IR Inten -- 3.4755 0.0001 38.3964 Raman Activ -- 0.0000 36.4193 0.0001 Depolar (P) -- 0.3652 0.1283 0.1434 Depolar (U) -- 0.5350 0.2274 0.2508 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 -0.03 2 1 0.00 0.20 0.00 0.33 0.00 0.19 0.42 0.00 0.16 3 6 0.00 -0.01 -0.08 0.03 0.12 0.02 -0.01 0.06 0.02 4 1 0.01 -0.15 0.23 -0.14 0.22 -0.28 -0.12 0.14 -0.20 5 1 -0.24 0.29 -0.10 -0.02 -0.09 -0.01 0.25 -0.08 0.05 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 0.24 0.29 0.10 -0.02 0.09 -0.01 0.25 0.08 0.05 9 6 0.00 -0.02 0.00 0.10 0.00 0.00 -0.04 0.00 -0.03 10 1 0.00 0.20 0.00 -0.33 0.00 -0.18 0.42 0.00 0.16 11 6 0.00 -0.01 0.08 -0.03 0.12 -0.02 -0.01 -0.06 0.02 12 1 -0.01 -0.15 -0.23 0.14 0.22 0.28 -0.12 -0.14 -0.20 13 1 0.24 0.29 0.10 0.02 -0.09 0.01 0.25 0.08 0.05 14 6 0.00 -0.01 -0.08 -0.03 -0.12 -0.02 -0.01 0.06 0.02 15 1 0.01 -0.15 0.23 0.14 -0.22 0.28 -0.12 0.14 -0.20 16 1 -0.24 0.29 -0.10 0.03 0.09 0.01 0.25 -0.08 0.05 16 17 18 A A A Frequencies -- 1107.4395 1135.3669 1137.3434 Red. masses -- 1.0524 1.7030 1.0261 Frc consts -- 0.7604 1.2934 0.7821 IR Inten -- 0.0000 4.2763 2.7766 Raman Activ -- 3.5605 0.0000 0.0000 Depolar (P) -- 0.7500 0.6789 0.4188 Depolar (U) -- 0.8571 0.8087 0.5903 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 2 1 0.00 0.26 0.00 0.32 0.00 0.06 0.00 0.16 0.00 3 6 0.01 -0.01 -0.03 0.02 -0.11 0.02 0.01 -0.01 0.01 4 1 -0.26 -0.16 0.10 -0.31 -0.27 0.09 -0.24 -0.12 0.06 5 1 0.23 0.25 0.02 0.04 0.02 0.04 0.35 0.18 0.08 6 6 -0.01 -0.01 0.03 0.02 0.11 0.02 -0.01 -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 -0.35 0.18 -0.08 9 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 10 1 0.00 -0.26 0.00 0.32 0.00 0.06 0.00 0.16 0.00 11 6 0.01 0.01 -0.03 0.02 0.11 0.02 -0.01 -0.01 -0.01 12 1 -0.26 0.16 0.10 -0.31 0.26 0.10 0.24 -0.12 -0.06 13 1 0.23 -0.25 0.02 0.04 -0.02 0.04 -0.35 0.18 -0.08 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 -0.31 -0.27 0.10 -0.24 -0.12 0.06 16 1 -0.23 -0.25 -0.02 0.04 0.02 0.04 0.35 0.18 0.08 19 20 21 A A A Frequencies -- 1164.9471 1221.9992 1247.3905 Red. masses -- 1.2573 1.1710 1.2330 Frc consts -- 1.0053 1.0302 1.1304 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9802 12.6229 7.7097 Depolar (P) -- 0.6646 0.0863 0.7500 Depolar (U) -- 0.7985 0.1589 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 2 1 0.20 0.00 0.04 -0.28 0.00 -0.07 0.00 -0.01 0.00 3 6 0.03 -0.06 0.02 0.03 0.03 -0.04 0.07 0.01 0.02 4 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 -0.34 -0.06 -0.09 5 1 -0.16 -0.01 -0.01 -0.43 0.03 -0.12 -0.33 -0.05 -0.05 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 0.01 -0.01 -0.43 -0.03 -0.12 0.33 -0.05 0.05 9 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 10 1 -0.20 0.00 -0.04 0.28 0.00 0.07 0.00 0.01 0.00 11 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 0.07 -0.01 0.02 12 1 0.40 -0.20 0.00 -0.04 0.02 0.01 -0.34 0.06 -0.09 13 1 0.16 -0.01 0.01 0.43 0.03 0.12 -0.33 0.05 -0.05 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 -0.04 -0.02 0.01 0.34 0.06 0.09 16 1 0.16 0.01 0.01 0.43 -0.03 0.12 0.33 0.05 0.05 22 23 24 A A A Frequencies -- 1267.1930 1367.8768 1391.5709 Red. masses -- 1.3422 1.4593 1.8720 Frc consts -- 1.2699 1.6088 2.1359 IR Inten -- 6.2086 2.9347 0.0000 Raman Activ -- 0.0000 0.0000 23.8917 Depolar (P) -- 0.5126 0.6117 0.2108 Depolar (U) -- 0.6778 0.7591 0.3482 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 0.14 2 1 0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 3 6 -0.07 -0.04 -0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 4 1 0.23 -0.03 0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 5 1 0.40 0.08 0.06 -0.19 -0.19 0.02 0.19 0.39 -0.03 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 0.06 0.19 -0.19 -0.02 0.19 -0.39 -0.03 9 6 0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 -0.14 10 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 11 6 -0.07 0.04 -0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 12 1 0.23 0.03 0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 13 1 0.40 -0.08 0.06 0.19 -0.19 -0.02 -0.19 0.39 0.03 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 -- 1411.9076 1414.4474 1575.2367 Red. masses -- 1.3653 1.9621 1.4006 Frc consts -- 1.6035 2.3128 2.0477 IR Inten -- 0.0000 1.1724 4.9093 Raman Activ -- 26.1033 0.0004 0.0000 Depolar (P) -- 0.7500 0.6886 0.7499 Depolar (U) -- 0.8571 0.8156 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 3 6 0.03 0.05 -0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 4 1 -0.04 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 5 1 0.07 0.19 -0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 6 6 -0.03 0.05 0.05 0.04 -0.03 -0.08 -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 -0.07 0.20 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 9 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 11 6 0.03 -0.05 -0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 12 1 -0.04 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 13 1 0.07 -0.20 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 14 6 -0.03 -0.05 0.05 0.04 0.03 -0.08 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 -0.07 -0.20 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 28 29 30 A A A Frequencies -- 1605.9670 1677.7324 1679.4590 Red. masses -- 1.2440 1.4325 1.2232 Frc consts -- 1.8903 2.3757 2.0327 IR Inten -- 0.0000 0.1983 11.5253 Raman Activ -- 18.3130 0.0000 0.0046 Depolar (P) -- 0.7500 0.7492 0.7475 Depolar (U) -- 0.8571 0.8566 0.8555 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.09 0.00 -0.02 0.00 0.02 2 1 0.00 0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 0.03 3 6 0.00 0.00 0.02 0.01 -0.07 0.03 0.01 0.06 -0.03 4 1 0.07 0.19 -0.29 -0.01 0.08 -0.29 -0.07 -0.15 0.32 5 1 -0.08 0.26 0.02 -0.11 0.34 0.03 0.07 -0.33 -0.05 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 0.10 0.00 0.00 0.09 0.00 -0.02 0.00 0.02 10 1 0.00 -0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 0.03 11 6 0.00 0.00 0.02 -0.01 -0.07 -0.03 0.01 -0.06 -0.03 12 1 0.07 -0.19 -0.29 0.01 0.08 0.29 -0.07 0.15 0.32 13 1 -0.08 -0.26 0.02 0.11 0.34 -0.03 0.07 0.32 -0.04 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 0.31 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 -- 1680.7037 1732.0469 3299.2673 Red. masses -- 1.2186 2.5178 1.0604 Frc consts -- 2.0281 4.4504 6.8009 IR Inten -- 0.0029 0.0000 19.0097 Raman Activ -- 18.7512 3.3250 0.0138 Depolar (P) -- 0.7470 0.7500 0.6664 Depolar (U) -- 0.8552 0.8571 0.7998 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 0.00 -0.20 0.00 0.01 0.00 -0.02 2 1 0.02 0.00 -0.03 0.00 0.34 0.00 -0.10 0.00 0.26 3 6 -0.01 -0.06 0.03 0.02 0.11 -0.03 0.00 0.03 -0.01 4 1 0.06 0.15 -0.32 -0.03 -0.02 0.22 0.11 -0.32 -0.17 5 1 -0.07 0.32 0.05 0.04 -0.32 -0.06 -0.04 -0.01 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 0.31 -0.16 8 1 -0.07 -0.32 0.05 -0.04 -0.32 0.06 -0.04 0.01 0.25 9 6 -0.02 0.00 0.02 0.00 0.20 0.00 0.01 0.00 -0.02 10 1 -0.02 0.00 0.03 0.00 -0.34 0.00 -0.11 0.00 0.26 11 6 0.01 -0.06 -0.03 0.02 -0.12 -0.03 0.00 -0.03 -0.01 12 1 -0.06 0.15 0.33 -0.03 0.02 0.22 0.11 0.33 -0.17 13 1 0.07 0.33 -0.05 0.04 0.32 -0.06 -0.05 0.01 0.26 14 6 0.01 0.06 -0.03 -0.02 -0.12 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 -0.16 16 1 0.07 -0.33 -0.05 -0.04 0.32 0.06 -0.04 -0.01 0.25 34 35 36 A A A Frequencies -- 3299.7544 3304.0670 3306.1198 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7929 6.8398 6.8076 IR Inten -- 0.0048 0.0008 42.1538 Raman Activ -- 48.6625 148.9838 0.0021 Depolar (P) -- 0.7500 0.2690 0.4705 Depolar (U) -- 0.8571 0.4239 0.6400 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 2 1 0.00 0.00 0.00 -0.14 0.00 0.36 0.00 0.00 0.00 3 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 4 1 -0.11 0.31 0.16 0.10 -0.30 -0.15 0.11 -0.31 -0.16 5 1 0.05 0.01 -0.32 -0.04 -0.01 0.23 -0.06 -0.02 0.33 6 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 7 1 0.11 0.33 -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 -0.02 -0.34 9 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.14 0.00 -0.36 0.00 0.00 0.00 11 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.03 0.02 12 1 -0.11 -0.32 0.17 -0.10 -0.29 0.15 -0.11 -0.31 0.16 13 1 0.05 -0.01 -0.32 0.04 -0.01 -0.23 0.05 -0.02 -0.33 14 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 15 1 0.11 -0.33 -0.17 -0.10 0.29 0.15 0.11 -0.31 -0.16 16 1 -0.05 -0.01 0.33 0.04 0.01 -0.23 -0.06 -0.02 0.33 37 38 39 A A A Frequencies -- 3316.9542 3319.5352 3372.5648 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0510 7.0352 7.4696 IR Inten -- 26.5697 0.0001 6.2462 Raman Activ -- 0.0011 320.1176 0.0017 Depolar (P) -- 0.1508 0.1414 0.6543 Depolar (U) -- 0.2621 0.2477 0.7911 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 2 1 -0.23 0.00 0.58 -0.21 0.00 0.52 0.00 0.00 0.00 3 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 -0.02 -0.04 4 1 -0.02 0.07 0.04 -0.04 0.12 0.06 -0.10 0.29 0.14 5 1 0.04 0.01 -0.21 0.04 0.01 -0.26 -0.06 -0.03 0.36 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 0.02 0.00 -0.05 -0.02 0.00 0.04 0.00 0.00 0.00 10 1 -0.23 0.00 0.58 0.21 0.00 -0.52 0.00 0.00 0.00 11 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 -0.02 0.04 12 1 -0.02 -0.07 0.04 0.04 0.12 -0.06 0.10 0.29 -0.14 13 1 0.04 -0.01 -0.21 -0.04 0.01 0.26 0.06 -0.03 -0.36 14 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.02 -0.04 15 1 -0.02 0.07 0.04 0.04 -0.12 -0.06 -0.10 0.29 0.14 16 1 0.04 0.01 -0.21 -0.04 -0.01 0.26 -0.06 -0.03 0.36 40 41 42 A A A Frequencies -- 3378.1955 3378.5550 3383.0730 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4942 7.4891 7.4998 IR Inten -- 0.0007 0.0005 43.2903 Raman Activ -- 124.8132 93.2213 0.0029 Depolar (P) -- 0.6435 0.7499 0.6670 Depolar (U) -- 0.7831 0.8571 0.8003 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 2 1 0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 0.16 3 6 -0.01 0.02 0.04 -0.01 0.02 0.04 0.01 -0.02 -0.04 4 1 0.09 -0.28 -0.13 0.10 -0.29 -0.14 -0.09 0.27 0.13 5 1 0.06 0.03 -0.34 0.06 0.03 -0.38 -0.06 -0.03 0.36 6 6 -0.01 -0.02 0.04 0.01 0.02 -0.04 0.01 0.02 -0.04 7 1 0.10 0.29 -0.14 -0.09 -0.27 0.13 -0.09 -0.27 0.13 8 1 0.06 -0.03 -0.35 -0.05 0.03 0.37 -0.06 0.03 0.37 9 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 10 1 -0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 0.16 11 6 0.01 0.02 -0.04 -0.01 -0.02 0.04 0.01 0.02 -0.04 12 1 -0.10 -0.29 0.14 0.09 0.27 -0.13 -0.09 -0.27 0.13 13 1 -0.06 0.03 0.36 0.05 -0.03 -0.37 -0.06 0.03 0.36 14 6 0.01 -0.02 -0.04 0.01 -0.02 -0.04 0.01 -0.02 -0.04 15 1 -0.09 0.28 0.14 -0.10 0.28 0.13 -0.09 0.27 0.13 16 1 -0.06 -0.03 0.34 -0.06 -0.03 0.38 -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 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.11203 447.38778 730.13785 X 0.99990 0.00004 -0.01382 Y -0.00004 1.00000 0.00000 Z 0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22033 0.19360 0.11863 Rotational constants (GHZ): 4.59091 4.03395 2.47178 1 imaginary frequencies ignored. Zero-point vibrational energy 400717.2 (Joules/Mol) 95.77372 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.38 569.85 603.17 607.15 715.14 (Kelvin) 759.78 827.02 1260.66 1261.30 1302.52 1308.79 1466.35 1564.22 1578.52 1593.36 1633.54 1636.38 1676.10 1758.18 1794.71 1823.21 1968.07 2002.16 2031.42 2035.07 2266.41 2310.63 2413.88 2416.36 2418.15 2492.03 4746.90 4747.60 4753.81 4756.76 4772.35 4776.06 4852.36 4860.46 4860.98 4867.48 Zero-point correction= 0.152625 (Hartree/Particle) Thermal correction to Energy= 0.157985 Thermal correction to Enthalpy= 0.158929 Thermal correction to Gibbs Free Energy= 0.124119 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 20.848 73.263 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.359 14.887 7.779 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.977 Vibration 3 0.782 1.428 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.811465D-57 -57.090730 -131.456265 Total V=0 0.129363D+14 13.111810 30.191057 Vib (Bot) 0.216433D-69 -69.664677 -160.408846 Vib (Bot) 1 0.948386D+00 -0.023015 -0.052994 Vib (Bot) 2 0.451307D+00 -0.345527 -0.795606 Vib (Bot) 3 0.419092D+00 -0.377691 -0.869665 Vib (Bot) 4 0.415464D+00 -0.381467 -0.878360 Vib (Bot) 5 0.331521D+00 -0.479489 -1.104064 Vib (Bot) 6 0.303395D+00 -0.517991 -1.192719 Vib (Bot) 7 0.266477D+00 -0.574341 -1.322469 Vib (V=0) 0.345035D+01 0.537863 1.238476 Vib (V=0) 1 0.157212D+01 0.196485 0.452423 Vib (V=0) 2 0.117356D+01 0.069504 0.160039 Vib (V=0) 3 0.115241D+01 0.061607 0.141855 Vib (V=0) 4 0.115008D+01 0.060730 0.139835 Vib (V=0) 5 0.109992D+01 0.041362 0.095239 Vib (V=0) 6 0.108485D+01 0.035369 0.081441 Vib (V=0) 7 0.106658D+01 0.027992 0.064455 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128277D+06 5.108149 11.761948 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001157 -0.000002573 0.000008184 2 1 0.000002084 0.000002543 0.000007606 3 6 -0.000004360 0.000002972 -0.000014883 4 1 -0.000005155 -0.000006572 0.000002176 5 1 -0.000001063 -0.000005926 -0.000005967 6 6 -0.000000925 -0.000002456 -0.000005357 7 1 -0.000010650 0.000004177 -0.000000969 8 1 0.000000897 0.000002100 -0.000006574 9 6 0.000023757 0.000018455 -0.000020461 10 1 -0.000002908 0.000001366 -0.000006340 11 6 -0.000001818 -0.000043010 0.000024879 12 1 0.000003381 -0.000001444 -0.000002461 13 1 0.000006488 -0.000000068 0.000003421 14 6 -0.000014672 0.000026499 0.000009555 15 1 0.000003502 0.000004440 -0.000000935 16 1 0.000000285 -0.000000502 0.000008124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043010 RMS 0.000010976 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000047100 RMS 0.000007306 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 --- -0.07445 0.00547 0.01088 0.01453 0.01663 Eigenvalues --- 0.02072 0.02900 0.03080 0.04509 0.04662 Eigenvalues --- 0.04988 0.05230 0.06164 0.06299 0.06414 Eigenvalues --- 0.06667 0.06715 0.06840 0.07156 0.08323 Eigenvalues --- 0.08363 0.08703 0.10413 0.12714 0.13931 Eigenvalues --- 0.16255 0.17257 0.18088 0.36660 0.38835 Eigenvalues --- 0.38930 0.39061 0.39135 0.39257 0.39262 Eigenvalues --- 0.39642 0.39719 0.39824 0.39825 0.47167 Eigenvalues --- 0.51481 0.54408 Eigenvectors required to have negative eigenvalues: R6 R9 R3 R2 R12 1 0.55166 -0.55165 0.14747 -0.14747 0.14746 R11 D35 D41 D4 D10 1 -0.14745 -0.11267 -0.11266 -0.11265 -0.11264 Angle between quadratic step and forces= 69.64 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010993 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03305 0.00001 0.00000 0.00001 0.00001 2.03306 R2 2.62533 0.00001 0.00000 0.00000 0.00000 2.62534 R3 2.62533 0.00001 0.00000 0.00001 0.00001 2.62534 R4 2.03331 0.00001 0.00000 0.00002 0.00002 2.03333 R5 2.03001 0.00001 0.00000 0.00001 0.00001 2.03002 R6 3.81788 0.00001 0.00000 0.00018 0.00018 3.81806 R7 2.03331 0.00001 0.00000 0.00002 0.00002 2.03333 R8 2.03000 0.00001 0.00000 0.00002 0.00002 2.03002 R9 3.81793 0.00001 0.00000 0.00013 0.00013 3.81806 R10 2.03305 0.00000 0.00000 0.00001 0.00001 2.03306 R11 2.62524 0.00005 0.00000 0.00009 0.00009 2.62534 R12 2.62527 0.00003 0.00000 0.00006 0.00006 2.62534 R13 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R14 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R15 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R16 2.03000 0.00001 0.00000 0.00002 0.00002 2.03002 A1 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 A2 2.06284 0.00000 0.00000 -0.00001 -0.00001 2.06283 A3 2.10314 0.00000 0.00000 0.00001 0.00001 2.10314 A4 2.07711 0.00000 0.00000 -0.00003 -0.00003 2.07707 A5 2.07470 0.00000 0.00000 0.00004 0.00004 2.07474 A6 1.77765 0.00000 0.00000 -0.00003 -0.00003 1.77762 A7 1.98653 0.00000 0.00000 -0.00001 -0.00001 1.98651 A8 1.75527 0.00000 0.00000 0.00001 0.00001 1.75528 A9 1.68313 0.00000 0.00000 0.00003 0.00003 1.68316 A10 2.07707 0.00000 0.00000 0.00001 0.00001 2.07708 A11 2.07474 0.00000 0.00000 0.00000 0.00000 2.07474 A12 1.77769 0.00000 0.00000 -0.00007 -0.00007 1.77762 A13 1.98652 0.00000 0.00000 -0.00001 -0.00001 1.98651 A14 1.75524 0.00000 0.00000 0.00005 0.00005 1.75528 A15 1.68314 0.00000 0.00000 0.00002 0.00002 1.68316 A16 2.06284 0.00000 0.00000 -0.00001 -0.00001 2.06283 A17 2.06286 0.00000 0.00000 -0.00004 -0.00004 2.06283 A18 2.10312 0.00000 0.00000 0.00002 0.00002 2.10314 A19 1.77763 -0.00001 0.00000 -0.00001 -0.00001 1.77762 A20 1.75528 0.00000 0.00000 0.00001 0.00001 1.75528 A21 1.68311 0.00001 0.00000 0.00005 0.00005 1.68316 A22 2.07711 0.00000 0.00000 -0.00004 -0.00004 2.07707 A23 2.07474 0.00000 0.00000 0.00000 0.00000 2.07474 A24 1.98650 0.00000 0.00000 0.00001 0.00001 1.98651 A25 1.77768 -0.00001 0.00000 -0.00005 -0.00005 1.77762 A26 1.75526 0.00000 0.00000 0.00003 0.00003 1.75528 A27 1.68312 0.00000 0.00000 0.00004 0.00004 1.68316 A28 2.07709 0.00000 0.00000 -0.00001 -0.00001 2.07707 A29 2.07475 0.00000 0.00000 -0.00001 -0.00001 2.07474 A30 1.98650 0.00000 0.00000 0.00002 0.00002 1.98651 D1 0.31551 0.00000 0.00000 0.00005 0.00005 0.31556 D2 2.87100 0.00000 0.00000 0.00003 0.00003 2.87103 D3 -1.59231 0.00000 0.00000 0.00007 0.00007 -1.59224 D4 3.10262 0.00001 0.00000 0.00006 0.00006 3.10268 D5 -0.62508 0.00000 0.00000 0.00004 0.00004 -0.62503 D6 1.19480 0.00001 0.00000 0.00008 0.00008 1.19487 D7 -0.31537 0.00000 0.00000 -0.00019 -0.00019 -0.31556 D8 -2.87085 0.00000 0.00000 -0.00019 -0.00019 -2.87103 D9 1.59242 0.00000 0.00000 -0.00018 -0.00018 1.59224 D10 -3.10247 -0.00001 0.00000 -0.00021 -0.00021 -3.10268 D11 0.62523 0.00000 0.00000 -0.00020 -0.00020 0.62503 D12 -1.19468 -0.00001 0.00000 -0.00019 -0.00019 -1.19487 D13 -0.95960 0.00000 0.00000 0.00010 0.00010 -0.95950 D14 -3.10468 0.00000 0.00000 0.00015 0.00015 -3.10453 D15 1.15827 0.00000 0.00000 0.00012 0.00012 1.15839 D16 -3.10468 0.00000 0.00000 0.00015 0.00015 -3.10453 D17 1.03343 0.00000 0.00000 0.00019 0.00019 1.03362 D18 -0.98680 0.00000 0.00000 0.00016 0.00016 -0.98664 D19 1.15825 0.00000 0.00000 0.00015 0.00015 1.15839 D20 -0.98683 0.00000 0.00000 0.00019 0.00019 -0.98664 D21 -3.00706 0.00000 0.00000 0.00017 0.00017 -3.00690 D22 0.95936 0.00000 0.00000 0.00014 0.00014 0.95950 D23 3.10442 0.00000 0.00000 0.00012 0.00012 3.10453 D24 -1.15855 0.00000 0.00000 0.00015 0.00015 -1.15839 D25 3.10439 0.00000 0.00000 0.00014 0.00014 3.10453 D26 -1.03374 0.00000 0.00000 0.00012 0.00012 -1.03362 D27 0.98649 0.00000 0.00000 0.00015 0.00015 0.98664 D28 -1.15854 0.00000 0.00000 0.00015 0.00015 -1.15839 D29 0.98652 0.00000 0.00000 0.00012 0.00012 0.98664 D30 3.00674 0.00000 0.00000 0.00016 0.00016 3.00690 D31 -1.59230 0.00000 0.00000 0.00005 0.00005 -1.59224 D32 0.31553 0.00000 0.00000 0.00004 0.00004 0.31556 D33 2.87105 0.00000 0.00000 -0.00001 -0.00001 2.87103 D34 1.19492 0.00000 0.00000 -0.00004 -0.00004 1.19487 D35 3.10274 0.00000 0.00000 -0.00006 -0.00006 3.10268 D36 -0.62493 0.00000 0.00000 -0.00011 -0.00011 -0.62503 D37 1.59240 0.00000 0.00000 -0.00015 -0.00015 1.59224 D38 -0.31542 0.00000 0.00000 -0.00015 -0.00015 -0.31556 D39 -2.87089 0.00000 0.00000 -0.00015 -0.00015 -2.87103 D40 -1.19481 0.00000 0.00000 -0.00006 -0.00006 -1.19487 D41 -3.10263 0.00000 0.00000 -0.00006 -0.00006 -3.10268 D42 0.62509 0.00000 0.00000 -0.00006 -0.00006 0.62503 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000399 0.001800 YES RMS Displacement 0.000110 0.001200 YES Predicted change in Energy=-1.083662D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R6 R(3,11) 2.0203 -DE/DX = 0.0 ! ! R7 R(6,7) 1.076 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(6,14) 2.0204 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0758 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3892 -DE/DX = 0.0 ! ! R12 R(9,14) 1.3892 -DE/DX = 0.0 ! ! R13 R(11,12) 1.076 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R15 R(14,15) 1.076 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1906 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1922 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5008 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0095 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8718 -DE/DX = 0.0 ! ! A6 A(1,3,11) 101.852 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8195 -DE/DX = 0.0 ! ! A8 A(4,3,11) 100.5697 -DE/DX = 0.0 ! ! A9 A(5,3,11) 96.4361 -DE/DX = 0.0 ! ! A10 A(1,6,7) 119.0073 -DE/DX = 0.0 ! ! A11 A(1,6,8) 118.8738 -DE/DX = 0.0 ! ! A12 A(1,6,14) 101.8542 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8195 -DE/DX = 0.0 ! ! A14 A(7,6,14) 100.5676 -DE/DX = 0.0 ! ! A15 A(8,6,14) 96.4365 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.1919 -DE/DX = 0.0 ! ! A17 A(10,9,14) 118.1934 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.5001 -DE/DX = 0.0 ! ! A19 A(3,11,9) 101.8507 -DE/DX = 0.0 ! ! A20 A(3,11,12) 100.5701 -DE/DX = 0.0 ! ! A21 A(3,11,13) 96.4348 -DE/DX = 0.0 ! ! A22 A(9,11,12) 119.0099 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.874 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.8182 -DE/DX = 0.0 ! ! A25 A(6,14,9) 101.8534 -DE/DX = 0.0 ! ! A26 A(6,14,15) 100.5688 -DE/DX = 0.0 ! ! A27 A(6,14,16) 96.4359 -DE/DX = 0.0 ! ! A28 A(9,14,15) 119.0083 -DE/DX = 0.0 ! ! A29 A(9,14,16) 118.8745 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8178 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0777 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.4962 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -91.2328 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.7672 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -35.8142 -DE/DX = 0.0 ! ! D6 D(6,1,3,11) 68.4568 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -18.0695 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -164.4875 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) 91.239 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -177.7587 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 35.8233 -DE/DX = 0.0 ! ! D12 D(3,1,6,14) -68.4503 -DE/DX = 0.0 ! ! D13 D(1,3,11,9) -54.9812 -DE/DX = 0.0 ! ! D14 D(1,3,11,12) -177.8852 -DE/DX = 0.0 ! ! D15 D(1,3,11,13) 66.3641 -DE/DX = 0.0 ! ! D16 D(4,3,11,9) -177.885 -DE/DX = 0.0 ! ! D17 D(4,3,11,12) 59.2111 -DE/DX = 0.0 ! ! D18 D(4,3,11,13) -56.5397 -DE/DX = 0.0 ! ! D19 D(5,3,11,9) 66.3626 -DE/DX = 0.0 ! ! D20 D(5,3,11,12) -56.5414 -DE/DX = 0.0 ! ! D21 D(5,3,11,13) -172.2921 -DE/DX = 0.0 ! ! D22 D(1,6,14,9) 54.9672 -DE/DX = 0.0 ! ! D23 D(1,6,14,15) 177.8699 -DE/DX = 0.0 ! ! D24 D(1,6,14,16) -66.3798 -DE/DX = 0.0 ! ! D25 D(7,6,14,9) 177.8686 -DE/DX = 0.0 ! ! D26 D(7,6,14,15) -59.2287 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) 56.5216 -DE/DX = 0.0 ! ! D28 D(8,6,14,9) -66.3794 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) 56.5233 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) 172.2736 -DE/DX = 0.0 ! ! D31 D(10,9,11,3) -91.2318 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 18.0784 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 164.4988 -DE/DX = 0.0 ! ! D34 D(14,9,11,3) 68.4638 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 177.774 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -35.8056 -DE/DX = 0.0 ! ! D37 D(10,9,14,6) 91.2377 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -18.0721 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -164.4898 -DE/DX = 0.0 ! ! D40 D(11,9,14,6) -68.4576 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) -177.7674 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) 35.8149 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-291|Freq|RHF|3-21G|C6H10|HJW13|10-Nov-2015| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Tit le Card Required||0,1|C,1.120017433,-0.7864310329,0.0020815232|H,0.733 9245193,-0.9006102143,0.9997451088|C,1.8778742115,-1.8216660235,-0.530 8364836|H,1.817422534,-2.7974700367,-0.0815158117|H,2.0561224953,-1.84 2029507,-1.5899827994|C,1.2091751498,0.4961182757,-0.5243948345|H,0.63 89860453,1.287440247,-0.0700495355|H,1.3474676817,0.6137749621,-1.5831 704093|C,3.8394355226,-0.0004935119,-0.5230116609|H,4.225545524,0.1135 473851,-1.5206853873|C,3.7502726856,-1.2829289666,0.0036162761|H,4.320 5666941,-2.0743187587,-0.4504930732|H,3.6117771325,-1.4004449643,1.062 3871585|C,3.0816779409,1.0348070204,0.0098393679|H,3.1421395254,2.0105 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 10 13:54:10 2015.