Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4852. 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 24-Nov-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\xo213\Desktop\Optimizing the Chair\chair_ts_b.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 0.66848 0.1785 1.28975 H 0.96605 1.02057 1.88908 C -0.60862 -0.33272 1.47784 H -1.2814 0.09357 2.19579 H -0.95984 -1.17267 0.90821 C 1.58728 -0.32644 0.37897 H 2.56317 0.10485 0.2722 H 1.34578 -1.16607 -0.24556 C -0.66848 -0.1785 -1.28975 H -0.96605 -1.02057 -1.88908 C 0.60862 0.33272 -1.47784 H 1.2814 -0.09357 -2.19579 H 0.95984 1.17267 -0.90821 C -1.58728 0.32644 -0.37897 H -2.56317 -0.10485 -0.2722 H -1.34578 1.16607 0.24556 Add virtual bond connecting atoms C11 and C6 Dist= 4.16D+00. Add virtual bond connecting atoms C11 and H8 Dist= 3.92D+00. Add virtual bond connecting atoms H12 and H8 Dist= 4.21D+00. Add virtual bond connecting atoms H13 and C6 Dist= 3.92D+00. Add virtual bond connecting atoms C14 and C3 Dist= 4.16D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3884 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3888 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0723 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0739 calculate D2E/DX2 analytically ! ! R6 R(3,14) 2.2 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0723 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(6,11) 2.2 calculate D2E/DX2 analytically ! ! R10 R(6,13) 2.0731 calculate D2E/DX2 analytically ! ! R11 R(8,11) 2.0756 calculate D2E/DX2 analytically ! ! R12 R(8,12) 2.2266 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0756 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.3884 calculate D2E/DX2 analytically ! ! R15 R(9,14) 1.3888 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.0723 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.0739 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0723 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.8567 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.8437 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 124.2996 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 121.4289 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 121.1273 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 100.6332 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 117.4438 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 99.6068 calculate D2E/DX2 analytically ! ! A9 A(5,3,14) 68.9727 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 121.4119 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 121.1226 calculate D2E/DX2 analytically ! ! A12 A(1,6,11) 98.6426 calculate D2E/DX2 analytically ! ! A13 A(1,6,13) 86.7921 calculate D2E/DX2 analytically ! ! A14 A(7,6,8) 117.4654 calculate D2E/DX2 analytically ! ! A15 A(7,6,11) 101.5547 calculate D2E/DX2 analytically ! ! A16 A(7,6,13) 85.5706 calculate D2E/DX2 analytically ! ! A17 A(8,6,13) 97.8293 calculate D2E/DX2 analytically ! ! A18 A(6,8,12) 98.0058 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 117.8567 calculate D2E/DX2 analytically ! ! A20 A(10,9,14) 117.8437 calculate D2E/DX2 analytically ! ! A21 A(11,9,14) 124.2996 calculate D2E/DX2 analytically ! ! A22 A(6,11,9) 100.6332 calculate D2E/DX2 analytically ! ! A23 A(6,11,12) 99.6068 calculate D2E/DX2 analytically ! ! A24 A(8,11,9) 88.8755 calculate D2E/DX2 analytically ! ! A25 A(8,11,13) 97.6842 calculate D2E/DX2 analytically ! ! A26 A(9,11,12) 121.4289 calculate D2E/DX2 analytically ! ! A27 A(9,11,13) 121.1273 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 117.4438 calculate D2E/DX2 analytically ! ! A29 A(3,14,9) 98.6426 calculate D2E/DX2 analytically ! ! A30 A(3,14,15) 101.5547 calculate D2E/DX2 analytically ! ! A31 A(3,14,16) 69.1081 calculate D2E/DX2 analytically ! ! A32 A(9,14,15) 121.4119 calculate D2E/DX2 analytically ! ! A33 A(9,14,16) 121.1226 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 117.4654 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.002 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -179.9648 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) 108.282 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 179.9652 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 0.0025 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) -71.7508 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 0.004 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 179.9651 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -109.278 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,13) -82.8232 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,7) -179.9632 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,8) -0.0022 calculate D2E/DX2 analytically ! ! D13 D(3,1,6,11) 70.7547 calculate D2E/DX2 analytically ! ! D14 D(3,1,6,13) 97.2096 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,9) 52.5198 calculate D2E/DX2 analytically ! ! D16 D(1,3,14,15) 177.211 calculate D2E/DX2 analytically ! ! D17 D(1,3,14,16) -67.5849 calculate D2E/DX2 analytically ! ! D18 D(4,3,14,9) 177.2612 calculate D2E/DX2 analytically ! ! D19 D(4,3,14,15) -58.0475 calculate D2E/DX2 analytically ! ! D20 D(4,3,14,16) 57.1566 calculate D2E/DX2 analytically ! ! D21 D(5,3,14,9) -66.9079 calculate D2E/DX2 analytically ! ! D22 D(5,3,14,15) 57.7833 calculate D2E/DX2 analytically ! ! D23 D(5,3,14,16) 172.9874 calculate D2E/DX2 analytically ! ! D24 D(1,6,8,12) 111.3168 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,12) -68.7206 calculate D2E/DX2 analytically ! ! D26 D(13,6,8,12) 20.3405 calculate D2E/DX2 analytically ! ! D27 D(1,6,11,9) -52.5198 calculate D2E/DX2 analytically ! ! D28 D(1,6,11,12) -177.2612 calculate D2E/DX2 analytically ! ! D29 D(7,6,11,9) -177.211 calculate D2E/DX2 analytically ! ! D30 D(7,6,11,12) 58.0475 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,6) -108.282 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,8) -81.7338 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,12) 0.002 calculate D2E/DX2 analytically ! ! D34 D(10,9,11,13) 179.9648 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,6) 71.7508 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,8) 98.2989 calculate D2E/DX2 analytically ! ! D37 D(14,9,11,12) -179.9652 calculate D2E/DX2 analytically ! ! D38 D(14,9,11,13) -0.0025 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,3) 109.278 calculate D2E/DX2 analytically ! ! D40 D(10,9,14,15) -0.004 calculate D2E/DX2 analytically ! ! D41 D(10,9,14,16) -179.9651 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,3) -70.7547 calculate D2E/DX2 analytically ! ! D43 D(11,9,14,15) 179.9632 calculate D2E/DX2 analytically ! ! D44 D(11,9,14,16) 0.0022 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.668481 0.178501 1.289748 2 1 0 0.966045 1.020574 1.889079 3 6 0 -0.608620 -0.332717 1.477837 4 1 0 -1.281397 0.093574 2.195787 5 1 0 -0.959842 -1.172675 0.908206 6 6 0 1.587277 -0.326435 0.378974 7 1 0 2.563166 0.104853 0.272200 8 1 0 1.345780 -1.166066 -0.245561 9 6 0 -0.668481 -0.178501 -1.289748 10 1 0 -0.966045 -1.020574 -1.889079 11 6 0 0.608620 0.332717 -1.477837 12 1 0 1.281397 -0.093574 -2.195787 13 1 0 0.959842 1.172675 -0.908206 14 6 0 -1.587277 0.326435 -0.378974 15 1 0 -2.563166 -0.104853 -0.272200 16 1 0 -1.345780 1.166066 0.245561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075560 0.000000 3 C 1.388420 2.116622 0.000000 4 H 2.151777 2.450386 1.072289 0.000000 5 H 2.150043 3.079203 1.073948 1.834298 0.000000 6 C 1.388760 2.116785 2.455505 3.421477 2.735694 7 H 2.151896 2.450232 3.421294 4.298950 3.801074 8 H 2.150295 3.079331 2.735736 3.801175 2.578200 9 C 2.927236 3.770198 2.772525 3.549457 2.429871 10 H 3.770198 4.708900 3.455000 4.245810 2.801425 11 C 2.772525 3.455000 3.265041 4.138221 3.227923 12 H 3.549457 4.245810 4.138221 5.088110 3.977736 13 H 2.429871 2.801425 3.227923 3.977736 3.533441 14 C 2.809797 3.485018 2.200000 2.603302 2.073123 15 H 3.600488 4.288711 2.633401 2.788058 2.259258 16 H 2.474441 2.840221 2.075635 2.226604 2.461251 6 7 8 9 10 6 C 0.000000 7 H 1.072273 0.000000 8 H 1.073938 1.834486 0.000000 9 C 2.809797 3.600488 2.474441 0.000000 10 H 3.485018 4.288711 2.840221 1.075560 0.000000 11 C 2.200000 2.633401 2.075635 1.388420 2.116622 12 H 2.603302 2.788058 2.226604 2.151777 2.450386 13 H 2.073123 2.259258 2.461251 2.150043 3.079203 14 C 3.328441 4.207054 3.293658 1.388760 2.116785 15 H 4.207054 5.159421 4.050524 2.151896 2.450232 16 H 3.293658 4.050524 3.595072 2.150295 3.079331 11 12 13 14 15 11 C 0.000000 12 H 1.072289 0.000000 13 H 1.073948 1.834298 0.000000 14 C 2.455505 3.421477 2.735694 0.000000 15 H 3.421294 4.298950 3.801074 1.072273 0.000000 16 H 2.735736 3.801175 2.578200 1.073938 1.834486 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.668481 0.178501 1.289748 2 1 0 0.966045 1.020574 1.889079 3 6 0 -0.608620 -0.332717 1.477837 4 1 0 -1.281397 0.093574 2.195787 5 1 0 -0.959842 -1.172675 0.908206 6 6 0 1.587277 -0.326435 0.378974 7 1 0 2.563166 0.104853 0.272200 8 1 0 1.345780 -1.166066 -0.245561 9 6 0 -0.668481 -0.178501 -1.289748 10 1 0 -0.966045 -1.020574 -1.889079 11 6 0 0.608620 0.332717 -1.477837 12 1 0 1.281397 -0.093574 -2.195787 13 1 0 0.959842 1.172675 -0.908206 14 6 0 -1.587277 0.326435 -0.378974 15 1 0 -2.563166 -0.104853 -0.272200 16 1 0 -1.345780 1.166066 0.245561 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5661530 3.7505931 2.3061713 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8681448502 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.20D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 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. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.554561914 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=5786187. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 7.08D-02 1.26D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 5.37D-03 3.49D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 9.49D-05 2.69D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 1.01D-06 2.74D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 1.17D-08 2.12D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 1.03D-10 1.94D-06. 23 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 8.01D-13 1.62D-07. 2 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 3.94D-15 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 169 with 27 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 (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17244 -11.17222 -11.17046 -11.17041 -11.16178 Alpha occ. eigenvalues -- -11.16172 -1.09849 -1.03567 -0.95937 -0.87447 Alpha occ. eigenvalues -- -0.77746 -0.74267 -0.66251 -0.64440 -0.61263 Alpha occ. eigenvalues -- -0.59048 -0.54440 -0.52547 -0.51966 -0.50487 Alpha occ. eigenvalues -- -0.44745 -0.31966 -0.26315 Alpha virt. eigenvalues -- 0.12435 0.16993 0.27538 0.28443 0.30213 Alpha virt. eigenvalues -- 0.30257 0.32089 0.36176 0.36749 0.37598 Alpha virt. eigenvalues -- 0.38692 0.38997 0.40831 0.53485 0.54363 Alpha virt. eigenvalues -- 0.57808 0.59230 0.85035 0.91174 0.91857 Alpha virt. eigenvalues -- 0.92919 0.99827 1.00575 1.04165 1.06479 Alpha virt. eigenvalues -- 1.06505 1.06602 1.14067 1.17091 1.19832 Alpha virt. eigenvalues -- 1.20635 1.27921 1.29956 1.33112 1.33826 Alpha virt. eigenvalues -- 1.37072 1.37992 1.39929 1.41717 1.43070 Alpha virt. eigenvalues -- 1.48219 1.55712 1.66173 1.66505 1.71409 Alpha virt. eigenvalues -- 1.73420 1.85183 1.96367 2.20826 2.22645 Alpha virt. eigenvalues -- 2.42776 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.299109 0.405022 0.435571 -0.046827 -0.048827 0.434403 2 H 0.405022 0.450154 -0.038628 -0.001282 0.001740 -0.038807 3 C 0.435571 -0.038628 5.395984 0.392485 0.404750 -0.092202 4 H -0.046827 -0.001282 0.392485 0.457790 -0.019771 0.002300 5 H -0.048827 0.001740 0.404750 -0.019771 0.439758 0.001727 6 C 0.434403 -0.038807 -0.092202 0.002300 0.001727 5.392297 7 H -0.046873 -0.001272 0.002290 -0.000042 -0.000003 0.392212 8 H -0.048578 0.001734 0.001751 -0.000005 0.001240 0.403814 9 C -0.023763 -0.000038 -0.038563 0.001085 -0.012858 -0.034335 10 H -0.000038 0.000001 0.000183 -0.000008 0.000320 0.000155 11 C -0.038563 0.000183 -0.012634 0.000084 0.000441 0.030920 12 H 0.001085 -0.000008 0.000084 0.000000 -0.000002 -0.004908 13 H -0.012858 0.000320 0.000441 -0.000002 0.000070 -0.023485 14 C -0.034335 0.000155 0.030920 -0.004908 -0.023485 -0.010556 15 H 0.000971 -0.000006 -0.004217 -0.000026 -0.001278 0.000054 16 H -0.011267 0.000317 -0.022656 -0.001512 0.000340 0.000362 7 8 9 10 11 12 1 C -0.046873 -0.048578 -0.023763 -0.000038 -0.038563 0.001085 2 H -0.001272 0.001734 -0.000038 0.000001 0.000183 -0.000008 3 C 0.002290 0.001751 -0.038563 0.000183 -0.012634 0.000084 4 H -0.000042 -0.000005 0.001085 -0.000008 0.000084 0.000000 5 H -0.000003 0.001240 -0.012858 0.000320 0.000441 -0.000002 6 C 0.392212 0.403814 -0.034335 0.000155 0.030920 -0.004908 7 H 0.457008 -0.019754 0.000971 -0.000006 -0.004217 -0.000026 8 H -0.019754 0.438251 -0.011267 0.000317 -0.022656 -0.001512 9 C 0.000971 -0.011267 5.299109 0.405022 0.435571 -0.046827 10 H -0.000006 0.000317 0.405022 0.450154 -0.038628 -0.001282 11 C -0.004217 -0.022656 0.435571 -0.038628 5.395984 0.392485 12 H -0.000026 -0.001512 -0.046827 -0.001282 0.392485 0.457790 13 H -0.001278 0.000340 -0.048827 0.001740 0.404750 -0.019771 14 C 0.000054 0.000362 0.434403 -0.038807 -0.092202 0.002300 15 H 0.000000 -0.000001 -0.046873 -0.001272 0.002290 -0.000042 16 H -0.000001 0.000053 -0.048578 0.001734 0.001751 -0.000005 13 14 15 16 1 C -0.012858 -0.034335 0.000971 -0.011267 2 H 0.000320 0.000155 -0.000006 0.000317 3 C 0.000441 0.030920 -0.004217 -0.022656 4 H -0.000002 -0.004908 -0.000026 -0.001512 5 H 0.000070 -0.023485 -0.001278 0.000340 6 C -0.023485 -0.010556 0.000054 0.000362 7 H -0.001278 0.000054 0.000000 -0.000001 8 H 0.000340 0.000362 -0.000001 0.000053 9 C -0.048827 0.434403 -0.046873 -0.048578 10 H 0.001740 -0.038807 -0.001272 0.001734 11 C 0.404750 -0.092202 0.002290 0.001751 12 H -0.019771 0.002300 -0.000042 -0.000005 13 H 0.439758 0.001727 -0.000003 0.001240 14 C 0.001727 5.392297 0.392212 0.403814 15 H -0.000003 0.392212 0.457008 -0.019754 16 H 0.001240 0.403814 -0.019754 0.438251 Mulliken charges: 1 1 C -0.264231 2 H 0.220414 3 C -0.455558 4 H 0.220638 5 H 0.255839 6 C -0.453950 7 H 0.220938 8 H 0.255911 9 C -0.264231 10 H 0.220414 11 C -0.455558 12 H 0.220638 13 H 0.255839 14 C -0.453950 15 H 0.220938 16 H 0.255911 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043816 3 C 0.020919 6 C 0.022898 9 C -0.043816 11 C 0.020919 14 C 0.022898 APT charges: 1 1 C -0.542016 2 H 0.521206 3 C -0.839202 4 H 0.541983 5 H 0.303143 6 C -0.839843 7 H 0.550984 8 H 0.303746 9 C -0.542016 10 H 0.521206 11 C -0.839202 12 H 0.541983 13 H 0.303143 14 C -0.839843 15 H 0.550984 16 H 0.303746 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.020811 3 C 0.005924 6 C 0.014886 9 C -0.020811 11 C 0.005924 14 C 0.014886 Electronic spatial extent (au): = 591.4989 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.6939 YY= -39.7624 ZZ= -42.0265 XY= 2.4808 XZ= -3.4391 YZ= 5.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8004 YY= -0.2681 ZZ= -2.5322 XY= 2.4808 XZ= -3.4391 YZ= 5.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -332.9233 YYYY= -87.5872 ZZZZ= -390.4259 XXXY= 15.6277 XXXZ= -20.7740 YYYX= 7.3770 YYYZ= 14.6621 ZZZX= -26.1793 ZZZY= 29.4930 XXYY= -75.8274 XXZZ= -121.9513 YYZZ= -80.8586 XXYZ= 10.0931 YYXZ= -4.9757 ZZXY= 4.5923 N-N= 2.288681448502D+02 E-N=-9.957660521820D+02 KE= 2.311843494841D+02 Symmetry AG KE= 1.142841628908D+02 Symmetry AU KE= 1.169001865933D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 79.867 0.812 39.738 0.180 2.091 77.209 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009894558 -0.027197409 0.021282961 2 1 -0.000573713 0.001788624 -0.001195652 3 6 0.004542033 -0.001629500 -0.023004231 4 1 0.001724369 -0.002414161 0.002664871 5 1 0.011943796 -0.014456031 0.028571287 6 6 -0.024263620 -0.001662103 -0.009774569 7 1 0.000608468 -0.001410063 0.001737504 8 1 0.015432550 -0.014446406 0.026030726 9 6 -0.009894558 0.027197409 -0.021282961 10 1 0.000573713 -0.001788624 0.001195652 11 6 -0.004542033 0.001629500 0.023004231 12 1 -0.001724369 0.002414161 -0.002664871 13 1 -0.011943796 0.014456031 -0.028571287 14 6 0.024263620 0.001662103 0.009774569 15 1 -0.000608468 0.001410063 -0.001737504 16 1 -0.015432550 0.014446406 -0.026030726 ------------------------------------------------------------------- Cartesian Forces: Max 0.028571287 RMS 0.014213730 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030929594 RMS 0.008030352 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.05342 0.00368 0.00592 0.01124 0.01386 Eigenvalues --- 0.01458 0.01791 0.02043 0.02402 0.02450 Eigenvalues --- 0.02677 0.03352 0.03591 0.03834 0.04892 Eigenvalues --- 0.05004 0.06053 0.06118 0.06737 0.07339 Eigenvalues --- 0.07463 0.08984 0.11244 0.11950 0.14373 Eigenvalues --- 0.14984 0.15182 0.17061 0.31976 0.33347 Eigenvalues --- 0.35660 0.37287 0.38826 0.39027 0.39916 Eigenvalues --- 0.39985 0.40265 0.40322 0.40406 0.44798 Eigenvalues --- 0.48757 0.53900 Eigenvectors required to have negative eigenvalues: R6 R9 A25 A31 A17 1 0.49562 -0.38314 0.18696 -0.17897 0.17746 A9 A18 D24 D34 D44 1 -0.17509 -0.17453 0.16055 -0.15979 -0.15697 RFO step: Lambda0=4.212875895D-07 Lambda=-4.94176601D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.557 Iteration 1 RMS(Cart)= 0.04321506 RMS(Int)= 0.00187809 Iteration 2 RMS(Cart)= 0.00148865 RMS(Int)= 0.00075848 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00075848 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075848 ClnCor: largest displacement from symmetrization is 1.26D-01 for atom 16. Exceeds limit of 1.00D-01 so symmetrization was rejected. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03251 0.00058 0.00000 0.00084 0.00084 2.03335 R2 2.62373 -0.01246 0.00000 -0.01581 -0.01596 2.60778 R3 2.62438 -0.01414 0.00000 -0.01055 -0.01021 2.61417 R4 2.02633 -0.00026 0.00000 -0.00008 -0.00008 2.02625 R5 2.02947 -0.00775 0.00000 -0.00484 -0.00484 2.02463 R6 4.15740 0.03093 0.00000 0.02330 0.02303 4.18042 R7 2.02630 -0.00019 0.00000 0.00020 0.00020 2.02650 R8 2.02945 -0.01141 0.00000 -0.01547 -0.01502 2.01443 R9 4.15740 0.00116 0.00000 -0.05133 -0.05112 4.10628 R10 3.91764 0.02017 0.00000 0.14528 0.14471 4.06235 R11 3.92238 0.01466 0.00000 0.10215 0.10223 4.02461 R12 4.20767 0.00580 0.00000 0.05414 0.05420 4.26187 R13 2.03251 0.00058 0.00000 0.00075 0.00075 2.03326 R14 2.62373 -0.01632 0.00000 -0.01129 -0.01114 2.61259 R15 2.62438 -0.01234 0.00000 -0.01626 -0.01660 2.60777 R16 2.02633 -0.00187 0.00000 -0.00083 -0.00116 2.02517 R17 2.02947 -0.01170 0.00000 -0.01473 -0.01384 2.01562 R18 2.02630 -0.00019 0.00000 -0.00001 -0.00001 2.02629 R19 2.02945 -0.00731 0.00000 -0.00454 -0.00454 2.02491 A1 2.05699 0.00043 0.00000 0.00307 0.00296 2.05995 A2 2.05676 0.00038 0.00000 0.00017 0.00008 2.05684 A3 2.16944 -0.00081 0.00000 -0.00322 -0.00361 2.16583 A4 2.11933 -0.00170 0.00000 -0.00356 -0.00431 2.11503 A5 2.11407 0.00218 0.00000 0.00350 0.00130 2.11537 A6 1.75638 -0.00667 0.00000 -0.01825 -0.01846 1.73792 A7 2.04978 -0.00049 0.00000 -0.00001 -0.00323 2.04655 A8 1.73847 0.00244 0.00000 0.00293 0.00293 1.74140 A9 1.20380 0.02334 0.00000 0.12300 0.12320 1.32700 A10 2.11904 -0.00033 0.00000 -0.00065 -0.00125 2.11778 A11 2.11399 0.00318 0.00000 0.01073 0.00969 2.12368 A12 1.72164 0.00333 0.00000 0.00997 0.00941 1.73105 A13 1.51481 0.00501 0.00000 0.01385 0.01440 1.52921 A14 2.05016 -0.00286 0.00000 -0.01013 -0.01135 2.03881 A15 1.77246 -0.00319 0.00000 -0.01272 -0.01271 1.75975 A16 1.49349 -0.00126 0.00000 -0.01271 -0.01220 1.48129 A17 1.70744 0.00360 0.00000 0.06931 0.06809 1.77554 A18 1.71052 -0.00358 0.00000 -0.06636 -0.06585 1.64467 A19 2.05699 0.00112 0.00000 0.00283 0.00287 2.05985 A20 2.05676 0.00106 0.00000 0.00405 0.00408 2.06084 A21 2.16944 -0.00218 0.00000 -0.00687 -0.00759 2.16185 A22 1.75638 0.00222 0.00000 0.00182 0.00164 1.75802 A23 1.73847 -0.00412 0.00000 -0.01511 -0.01520 1.72326 A24 1.55117 0.00485 0.00000 0.00727 0.00788 1.55905 A25 1.70491 0.00660 0.00000 0.09188 0.09140 1.79631 A26 2.11933 -0.00017 0.00000 -0.00163 -0.00248 2.11686 A27 2.11407 0.00049 0.00000 0.00234 0.00087 2.11494 A28 2.04978 -0.00032 0.00000 -0.00077 -0.00218 2.04760 A29 1.72164 -0.00362 0.00000 -0.00981 -0.00992 1.71172 A30 1.77246 -0.00086 0.00000 -0.00950 -0.00944 1.76303 A31 1.20616 0.02330 0.00000 0.12474 0.12466 1.33082 A32 2.11904 -0.00178 0.00000 -0.00286 -0.00363 2.11541 A33 2.11399 0.00300 0.00000 0.00530 0.00239 2.11637 A34 2.05016 -0.00124 0.00000 -0.00251 -0.00476 2.04540 D1 -0.00004 -0.00416 0.00000 -0.03516 -0.03527 -0.03531 D2 -3.14098 0.01690 0.00000 0.08737 0.08720 -3.05378 D3 1.88988 -0.00653 0.00000 -0.04583 -0.04619 1.84369 D4 3.14099 -0.00030 0.00000 0.00233 0.00211 -3.14009 D5 0.00004 0.02077 0.00000 0.12486 0.12458 0.12462 D6 -1.25229 -0.00267 0.00000 -0.00834 -0.00881 -1.26110 D7 0.00007 0.00475 0.00000 0.03602 0.03614 0.03621 D8 3.14098 -0.00420 0.00000 -0.04722 -0.04782 3.09316 D9 -1.90726 0.00646 0.00000 0.04493 0.04567 -1.86160 D10 -1.44554 0.00307 0.00000 0.04230 0.04140 -1.40413 D11 -3.14095 0.00088 0.00000 -0.00146 -0.00119 3.14105 D12 -0.00004 -0.00807 0.00000 -0.08470 -0.08514 -0.08518 D13 1.23490 0.00259 0.00000 0.00744 0.00835 1.24325 D14 1.69663 -0.00079 0.00000 0.00482 0.00408 1.70071 D15 0.91664 0.00604 0.00000 0.02173 0.02196 0.93861 D16 3.09291 0.00258 0.00000 0.01209 0.01172 3.10464 D17 -1.17958 0.00261 0.00000 0.01827 0.01817 -1.16141 D18 3.09379 0.00282 0.00000 0.01279 0.01226 3.10605 D19 -1.01312 -0.00064 0.00000 0.00315 0.00201 -1.01111 D20 0.99757 -0.00061 0.00000 0.00933 0.00847 1.00604 D21 -1.16776 0.00150 0.00000 0.01201 0.01264 -1.15512 D22 1.00851 -0.00196 0.00000 0.00237 0.00240 1.01091 D23 3.01920 -0.00193 0.00000 0.00856 0.00885 3.02805 D24 1.94284 0.00547 0.00000 0.04056 0.04158 1.98442 D25 -1.19940 -0.00314 0.00000 -0.03950 -0.03876 -1.23816 D26 0.35501 -0.00308 0.00000 -0.01935 -0.01971 0.33530 D27 -0.91664 0.00124 0.00000 0.00546 0.00448 -0.91216 D28 -3.09379 0.00210 0.00000 0.01182 0.01176 -3.08203 D29 -3.09291 0.00145 0.00000 0.00678 0.00670 -3.08621 D30 1.01312 0.00231 0.00000 0.01314 0.01398 1.02710 D31 -1.88988 0.00664 0.00000 0.04858 0.04923 -1.84065 D32 -1.42652 0.00401 0.00000 0.04793 0.04751 -1.37901 D33 0.00004 0.00304 0.00000 0.03051 0.03062 0.03066 D34 3.14098 -0.00670 0.00000 -0.06417 -0.06469 3.07629 D35 1.25229 0.00244 0.00000 0.00853 0.00926 1.26155 D36 1.71564 -0.00020 0.00000 0.00787 0.00755 1.72319 D37 -3.14099 -0.00117 0.00000 -0.00954 -0.00934 3.13286 D38 -0.00004 -0.01090 0.00000 -0.10422 -0.10465 -0.10470 D39 1.90726 -0.00870 0.00000 -0.05745 -0.05757 1.84969 D40 -0.00007 -0.00445 0.00000 -0.03782 -0.03784 -0.03791 D41 -3.14098 0.01627 0.00000 0.08237 0.08232 -3.05866 D42 -1.23490 -0.00450 0.00000 -0.01740 -0.01759 -1.25249 D43 3.14095 -0.00024 0.00000 0.00222 0.00215 -3.14009 D44 0.00004 0.02048 0.00000 0.12242 0.12230 0.12234 Item Value Threshold Converged? Maximum Force 0.030930 0.000450 NO RMS Force 0.008030 0.000300 NO Maximum Displacement 0.167349 0.001800 NO RMS Displacement 0.042993 0.001200 NO Predicted change in Energy=-2.437430D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.660318 0.155067 1.287425 2 1 0 0.947611 1.012989 1.869850 3 6 0 -0.605440 -0.361659 1.474999 4 1 0 -1.273557 0.056250 2.202104 5 1 0 -0.916625 -1.260595 0.982101 6 6 0 1.569384 -0.335004 0.367039 7 1 0 2.542796 0.101480 0.257741 8 1 0 1.365867 -1.207311 -0.210886 9 6 0 -0.665599 -0.158491 -1.283762 10 1 0 -0.955009 -1.020625 -1.858781 11 6 0 0.610717 0.342268 -1.461614 12 1 0 1.285885 -0.093791 -2.170476 13 1 0 0.930539 1.228908 -0.962348 14 6 0 -1.573981 0.354555 -0.380461 15 1 0 -2.553709 -0.068662 -0.276650 16 1 0 -1.369196 1.254623 0.163719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076005 0.000000 3 C 1.379976 2.111287 0.000000 4 H 2.141559 2.441174 1.072246 0.000000 5 H 2.141045 3.071264 1.071387 1.830271 0.000000 6 C 1.383359 2.112375 2.440931 3.406297 2.723098 7 H 2.146356 2.444250 3.406994 4.283357 3.787815 8 H 2.144484 3.071503 2.728258 3.792845 2.576011 9 C 2.909876 3.730962 2.766886 3.544996 2.532150 10 H 3.726948 4.653841 3.416214 4.213303 2.851257 11 C 2.755852 3.414969 3.255494 4.129785 3.297527 12 H 3.522832 4.202812 4.115623 5.068798 4.018859 13 H 2.507515 2.840468 3.290865 4.030747 3.659306 14 C 2.795305 3.443234 2.212185 2.617037 2.213007 15 H 3.581390 4.246961 2.636261 2.792601 2.384367 16 H 2.567229 2.887363 2.217013 2.366487 2.683448 6 7 8 9 10 6 C 0.000000 7 H 1.072378 0.000000 8 H 1.065991 1.821457 0.000000 9 C 2.784143 3.568980 2.525458 0.000000 10 H 3.434663 4.239508 2.852521 1.075955 0.000000 11 C 2.172950 2.597516 2.129733 1.382524 2.113461 12 H 2.564672 2.741204 2.255286 2.144466 2.444950 13 H 2.149701 2.314970 2.586381 2.139121 3.069085 14 C 3.303785 4.173632 3.333300 1.379974 2.111794 15 H 4.181528 5.127269 4.082148 2.141800 2.442378 16 H 3.347164 4.079493 3.698921 2.141762 3.072265 11 12 13 14 15 11 C 0.000000 12 H 1.071674 0.000000 13 H 1.066623 1.826301 0.000000 14 C 2.437612 3.403528 2.715826 0.000000 15 H 3.403909 4.281319 3.780722 1.072267 0.000000 16 H 2.719219 3.783667 2.560755 1.071537 1.829776 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Omega: Change in point group or standard orientation. Old FWG=CI [X(C6H10)] New FWG=C01 [X(C6H10)] 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 1.427156 -0.145022 0.243885 2 1 0 2.018653 -0.214454 1.140041 3 6 0 0.927424 -1.312870 -0.295310 4 1 0 1.147354 -2.265880 0.144139 5 1 0 0.400374 -1.312525 -1.228095 6 6 0 1.180838 1.114757 -0.271833 7 1 0 1.592026 1.994149 0.183788 8 1 0 0.639533 1.251906 -1.179861 9 6 0 -1.426912 0.139846 -0.246550 10 1 0 -2.013104 0.203438 -1.146558 11 6 0 -0.912330 1.311136 0.277527 12 1 0 -1.112050 2.259990 -0.178840 13 1 0 -0.374504 1.314475 1.198622 14 6 0 -1.195922 -1.109884 0.291174 15 1 0 -1.615945 -1.991485 -0.151677 16 1 0 -0.683864 -1.227387 1.225081 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5817980 3.7656274 2.3312675 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2682408979 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.90D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Optimizing the Chair\chair_ts_b.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.632021 -0.610534 -0.322338 -0.351989 Ang=-101.60 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=4724461. 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) = -231.578834040 A.U. after 12 cycles NFock= 12 Conv=0.70D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009952181 -0.019647821 0.021366110 2 1 -0.001012757 0.001943242 -0.001854556 3 6 -0.002355571 0.000047660 -0.022415133 4 1 0.000880770 -0.002008894 0.001995644 5 1 0.008384133 -0.009493422 0.020073496 6 6 -0.018293779 0.001809988 -0.015167808 7 1 0.000800617 -0.001244287 0.002019534 8 1 0.011823033 -0.016924728 0.020890640 9 6 -0.010677278 0.019221737 -0.020911181 10 1 0.000931906 -0.002023198 0.002055425 11 6 0.002382663 -0.000321115 0.021701075 12 1 -0.001270773 0.002726063 -0.003432431 13 1 -0.008559446 0.015226037 -0.021930899 14 6 0.018579471 -0.000119849 0.015168200 15 1 -0.000767618 0.001374813 -0.001133530 16 1 -0.010797553 0.009433773 -0.018424587 ------------------------------------------------------------------- Cartesian Forces: Max 0.022415133 RMS 0.011906359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016474493 RMS 0.005404062 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.05328 0.00589 0.00694 0.01145 0.01391 Eigenvalues --- 0.01468 0.01789 0.02044 0.02402 0.02466 Eigenvalues --- 0.02672 0.03346 0.03595 0.03826 0.04885 Eigenvalues --- 0.04999 0.06052 0.06114 0.06724 0.07325 Eigenvalues --- 0.07450 0.08967 0.11064 0.11881 0.14352 Eigenvalues --- 0.14963 0.15167 0.17025 0.31958 0.33282 Eigenvalues --- 0.35631 0.37267 0.38823 0.39027 0.39916 Eigenvalues --- 0.39982 0.40264 0.40322 0.40407 0.44770 Eigenvalues --- 0.48754 0.53952 Eigenvectors required to have negative eigenvalues: R6 R9 A25 A17 A18 1 0.48805 -0.39012 0.19242 0.17964 -0.17674 A31 A9 D24 D34 D38 1 -0.17302 -0.16797 0.16757 -0.16534 -0.15206 RFO step: Lambda0=7.368022854D-05 Lambda=-3.56722004D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.543 Iteration 1 RMS(Cart)= 0.03831113 RMS(Int)= 0.00174055 Iteration 2 RMS(Cart)= 0.00136655 RMS(Int)= 0.00080146 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00080146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03335 0.00028 0.00000 0.00014 0.00014 2.03350 R2 2.60778 -0.00573 0.00000 -0.00227 -0.00256 2.60522 R3 2.61417 -0.00628 0.00000 -0.00691 -0.00653 2.60763 R4 2.02625 0.00002 0.00000 0.00027 0.00027 2.02652 R5 2.02463 -0.00370 0.00000 -0.00055 -0.00055 2.02408 R6 4.18042 0.01647 0.00000 -0.04473 -0.04491 4.13552 R7 2.02650 0.00001 0.00000 0.00048 0.00048 2.02698 R8 2.01443 -0.00524 0.00000 -0.00505 -0.00447 2.00996 R9 4.10628 -0.00134 0.00000 -0.05767 -0.05767 4.04861 R10 4.06235 0.01576 0.00000 0.14056 0.13993 4.20228 R11 4.02461 0.01141 0.00000 0.10528 0.10535 4.12997 R12 4.26187 0.00520 0.00000 0.06778 0.06798 4.32986 R13 2.03326 0.00027 0.00000 0.00008 0.00008 2.03334 R14 2.61259 -0.00724 0.00000 -0.00681 -0.00654 2.60605 R15 2.60777 -0.00564 0.00000 -0.00272 -0.00311 2.60466 R16 2.02517 -0.00076 0.00000 -0.00023 -0.00067 2.02450 R17 2.01562 -0.00542 0.00000 -0.00438 -0.00337 2.01225 R18 2.02629 0.00005 0.00000 0.00024 0.00024 2.02653 R19 2.02491 -0.00350 0.00000 -0.00046 -0.00046 2.02445 A1 2.05995 0.00038 0.00000 0.00316 0.00296 2.06291 A2 2.05684 0.00024 0.00000 0.00186 0.00174 2.05858 A3 2.16583 -0.00073 0.00000 -0.00641 -0.00696 2.15887 A4 2.11503 -0.00126 0.00000 -0.00439 -0.00506 2.10997 A5 2.11537 0.00089 0.00000 -0.00420 -0.00704 2.10833 A6 1.73792 -0.00394 0.00000 -0.00883 -0.00897 1.72895 A7 2.04655 -0.00117 0.00000 -0.00401 -0.00687 2.03968 A8 1.74140 0.00140 0.00000 0.00087 0.00074 1.74214 A9 1.32700 0.01611 0.00000 0.11635 0.11677 1.44377 A10 2.11778 -0.00039 0.00000 -0.00204 -0.00282 2.11497 A11 2.12368 0.00177 0.00000 0.00437 0.00327 2.12695 A12 1.73105 0.00212 0.00000 0.00612 0.00564 1.73669 A13 1.52921 0.00322 0.00000 0.01038 0.01082 1.54003 A14 2.03881 -0.00195 0.00000 -0.00849 -0.00992 2.02889 A15 1.75975 -0.00199 0.00000 -0.00907 -0.00904 1.75071 A16 1.48129 -0.00112 0.00000 -0.00906 -0.00840 1.47289 A17 1.77554 0.00462 0.00000 0.07364 0.07247 1.84801 A18 1.64467 -0.00460 0.00000 -0.07332 -0.07269 1.57198 A19 2.05985 0.00073 0.00000 0.00374 0.00365 2.06350 A20 2.06084 0.00074 0.00000 0.00370 0.00355 2.06439 A21 2.16185 -0.00160 0.00000 -0.00904 -0.00981 2.15204 A22 1.75802 0.00123 0.00000 -0.00148 -0.00158 1.75644 A23 1.72326 -0.00253 0.00000 -0.01039 -0.01057 1.71269 A24 1.55905 0.00274 0.00000 0.00198 0.00262 1.56167 A25 1.79631 0.00725 0.00000 0.09433 0.09372 1.89003 A26 2.11686 -0.00039 0.00000 -0.00383 -0.00486 2.11200 A27 2.11494 0.00006 0.00000 -0.00092 -0.00235 2.11259 A28 2.04760 -0.00039 0.00000 -0.00302 -0.00466 2.04294 A29 1.71172 -0.00217 0.00000 -0.00184 -0.00192 1.70980 A30 1.76303 -0.00069 0.00000 -0.01012 -0.01017 1.75286 A31 1.33082 0.01613 0.00000 0.11771 0.11804 1.44886 A32 2.11541 -0.00124 0.00000 -0.00352 -0.00417 2.11123 A33 2.11637 0.00113 0.00000 -0.00400 -0.00736 2.10901 A34 2.04540 -0.00136 0.00000 -0.00460 -0.00668 2.03872 D1 -0.03531 -0.00357 0.00000 -0.04551 -0.04551 -0.08081 D2 -3.05378 0.01158 0.00000 0.07864 0.07822 -2.97556 D3 1.84369 -0.00502 0.00000 -0.05215 -0.05255 1.79114 D4 -3.14009 -0.00002 0.00000 0.00012 0.00004 -3.14005 D5 0.12462 0.01513 0.00000 0.12428 0.12376 0.24839 D6 -1.26110 -0.00148 0.00000 -0.00651 -0.00700 -1.26810 D7 0.03621 0.00402 0.00000 0.03974 0.03978 0.07599 D8 3.09316 -0.00431 0.00000 -0.04993 -0.05037 3.04280 D9 -1.86160 0.00514 0.00000 0.04740 0.04804 -1.81356 D10 -1.40413 0.00330 0.00000 0.04373 0.04265 -1.36148 D11 3.14105 0.00048 0.00000 -0.00579 -0.00563 3.13542 D12 -0.08518 -0.00785 0.00000 -0.09547 -0.09578 -0.18096 D13 1.24325 0.00160 0.00000 0.00186 0.00263 1.24588 D14 1.70071 -0.00024 0.00000 -0.00181 -0.00276 1.69795 D15 0.93861 0.00390 0.00000 0.01910 0.01954 0.95815 D16 3.10464 0.00165 0.00000 0.01168 0.01148 3.11611 D17 -1.16141 0.00196 0.00000 0.02034 0.02016 -1.14125 D18 3.10605 0.00174 0.00000 0.01185 0.01154 3.11759 D19 -1.01111 -0.00051 0.00000 0.00443 0.00348 -1.00763 D20 1.00604 -0.00020 0.00000 0.01310 0.01216 1.01819 D21 -1.15512 0.00141 0.00000 0.01579 0.01618 -1.13894 D22 1.01091 -0.00084 0.00000 0.00837 0.00811 1.01902 D23 3.02805 -0.00053 0.00000 0.01703 0.01679 3.04485 D24 1.98442 0.00483 0.00000 0.04286 0.04379 2.02821 D25 -1.23816 -0.00308 0.00000 -0.04268 -0.04187 -1.28003 D26 0.33530 -0.00243 0.00000 -0.01752 -0.01755 0.31776 D27 -0.91216 0.00061 0.00000 0.00102 -0.00010 -0.91226 D28 -3.08203 0.00148 0.00000 0.00904 0.00901 -3.07302 D29 -3.08621 0.00095 0.00000 0.00407 0.00396 -3.08226 D30 1.02710 0.00183 0.00000 0.01210 0.01307 1.04018 D31 -1.84065 0.00537 0.00000 0.05079 0.05138 -1.78928 D32 -1.37901 0.00408 0.00000 0.04932 0.04869 -1.33032 D33 0.03066 0.00296 0.00000 0.03547 0.03546 0.06612 D34 3.07629 -0.00618 0.00000 -0.06290 -0.06337 3.01291 D35 1.26155 0.00152 0.00000 0.00185 0.00252 1.26407 D36 1.72319 0.00023 0.00000 0.00039 -0.00017 1.72302 D37 3.13286 -0.00089 0.00000 -0.01346 -0.01340 3.11946 D38 -0.10470 -0.01003 0.00000 -0.11184 -0.11223 -0.21693 D39 1.84969 -0.00653 0.00000 -0.06253 -0.06274 1.78695 D40 -0.03791 -0.00377 0.00000 -0.04770 -0.04764 -0.08555 D41 -3.05866 0.01109 0.00000 0.07403 0.07367 -2.98499 D42 -1.25249 -0.00267 0.00000 -0.01357 -0.01386 -1.26635 D43 -3.14009 0.00009 0.00000 0.00126 0.00123 -3.13885 D44 0.12234 0.01495 0.00000 0.12298 0.12255 0.24489 Item Value Threshold Converged? Maximum Force 0.016474 0.000450 NO RMS Force 0.005404 0.000300 NO Maximum Displacement 0.135969 0.001800 NO RMS Displacement 0.037997 0.001200 NO Predicted change in Energy=-1.745317D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.651435 0.135252 1.280330 2 1 0 0.925858 1.009178 1.845037 3 6 0 -0.613148 -0.384334 1.457699 4 1 0 -1.278372 0.024716 2.192662 5 1 0 -0.880391 -1.332547 1.037319 6 6 0 1.552831 -0.344313 0.352090 7 1 0 2.525576 0.094671 0.244393 8 1 0 1.385282 -1.252026 -0.176380 9 6 0 -0.659918 -0.140680 -1.274200 10 1 0 -0.941368 -1.022346 -1.823036 11 6 0 0.616258 0.353672 -1.443927 12 1 0 1.290630 -0.089531 -2.148567 13 1 0 0.905807 1.284852 -1.016209 14 6 0 -1.556971 0.376281 -0.364346 15 1 0 -2.540206 -0.039354 -0.261740 16 1 0 -1.383304 1.326509 0.098877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076080 0.000000 3 C 1.378623 2.111977 0.000000 4 H 2.137457 2.438983 1.072388 0.000000 5 H 2.135410 3.065717 1.071095 1.826299 0.000000 6 C 1.379901 2.110432 2.432167 3.396998 2.714168 7 H 2.141778 2.440795 3.398991 4.274419 3.777074 8 H 2.141279 3.067612 2.723385 3.786487 2.571540 9 C 2.884685 3.683273 2.743141 3.525475 2.610033 10 H 3.675314 4.590030 3.358274 4.163620 2.877772 11 C 2.733225 3.367910 3.236591 4.113710 3.352592 12 H 3.495201 4.158015 4.088573 5.045700 4.050714 13 H 2.580771 2.874565 3.348675 4.081107 3.776010 14 C 2.764075 3.383248 2.188420 2.596055 2.311389 15 H 3.548949 4.189454 2.605577 2.760511 2.472830 16 H 2.637250 2.912388 2.316575 2.467714 2.864293 6 7 8 9 10 6 C 0.000000 7 H 1.072631 0.000000 8 H 1.063624 1.814087 0.000000 9 C 2.753641 3.536790 2.573547 0.000000 10 H 3.378154 4.188280 2.859638 1.075997 0.000000 11 C 2.142435 2.561835 2.185484 1.379064 2.112664 12 H 2.527241 2.699125 2.291261 2.138170 2.440887 13 H 2.223749 2.372614 2.714952 2.133119 3.063689 14 C 3.271605 4.137276 3.368022 1.378327 2.112558 15 H 4.150028 5.092767 4.109418 2.137949 2.441352 16 H 3.387721 4.100968 3.793373 2.135713 3.066949 11 12 13 14 15 11 C 0.000000 12 H 1.071318 0.000000 13 H 1.064837 1.821881 0.000000 14 C 2.426712 3.392529 2.704755 0.000000 15 H 3.393420 4.270590 3.767990 1.072395 0.000000 16 H 2.706456 3.769097 2.546602 1.071293 1.825938 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 1.414344 -0.121152 0.257294 2 1 0 1.962654 -0.178178 1.181444 3 6 0 0.941231 -1.293390 -0.292817 4 1 0 1.177168 -2.242545 0.147017 5 1 0 0.524998 -1.307281 -1.279631 6 6 0 1.145527 1.129947 -0.259055 7 1 0 1.530432 2.016850 0.205475 8 1 0 0.687073 1.258207 -1.210194 9 6 0 -1.413568 0.113301 -0.261700 10 1 0 -1.951512 0.155898 -1.192597 11 6 0 -0.925748 1.291094 0.264278 12 1 0 -1.128340 2.231653 -0.206921 13 1 0 -0.490108 1.319875 1.235497 14 6 0 -1.161163 -1.124028 0.290655 15 1 0 -1.557876 -2.016917 -0.151384 16 1 0 -0.758233 -1.212193 1.279363 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5826779 3.8220677 2.3676135 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.8894614294 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.97D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Optimizing the Chair\chair_ts_b.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 0.001208 0.007138 -0.008975 Ang= 1.32 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=4724435. 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) = -231.595879433 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009710485 -0.014531825 0.020449059 2 1 -0.001299165 0.002001091 -0.002256290 3 6 -0.004713006 0.001238625 -0.020537832 4 1 0.000459236 -0.001598912 0.001695453 5 1 0.005275112 -0.005603331 0.013677963 6 6 -0.014233163 0.003331674 -0.016328444 7 1 0.000905088 -0.001023337 0.002112363 8 1 0.009057411 -0.015678397 0.016947764 9 6 -0.010439054 0.013860664 -0.019768610 10 1 0.001164745 -0.002128789 0.002594711 11 6 0.004684284 -0.000843955 0.019080677 12 1 -0.000794244 0.002720597 -0.003940994 13 1 -0.006056743 0.012800855 -0.016606930 14 6 0.014840458 -0.001328982 0.016032948 15 1 -0.000920327 0.001255223 -0.000929393 16 1 -0.007641116 0.005528798 -0.012222446 ------------------------------------------------------------------- Cartesian Forces: Max 0.020537832 RMS 0.010047231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011652954 RMS 0.003689535 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.05285 0.00586 0.00975 0.01237 0.01399 Eigenvalues --- 0.01487 0.01798 0.02045 0.02397 0.02517 Eigenvalues --- 0.02655 0.03335 0.03692 0.03836 0.04871 Eigenvalues --- 0.04986 0.06048 0.06105 0.06686 0.07287 Eigenvalues --- 0.07409 0.08929 0.11006 0.11740 0.14368 Eigenvalues --- 0.14905 0.15112 0.16928 0.31920 0.33072 Eigenvalues --- 0.35520 0.37184 0.38814 0.39027 0.39914 Eigenvalues --- 0.39982 0.40264 0.40321 0.40410 0.44695 Eigenvalues --- 0.48745 0.54039 Eigenvectors required to have negative eigenvalues: R6 R9 A25 A17 A18 1 0.47921 -0.39863 0.19752 0.18184 -0.17868 D24 D34 A31 A9 D38 1 0.17328 -0.16987 -0.16821 -0.16205 -0.15775 RFO step: Lambda0=1.108132383D-04 Lambda=-2.42471004D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.579 Iteration 1 RMS(Cart)= 0.03278194 RMS(Int)= 0.00151364 Iteration 2 RMS(Cart)= 0.00115899 RMS(Int)= 0.00080899 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00080899 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03350 0.00011 0.00000 -0.00050 -0.00050 2.03300 R2 2.60522 -0.00225 0.00000 0.00557 0.00526 2.61048 R3 2.60763 -0.00219 0.00000 -0.00451 -0.00418 2.60346 R4 2.02652 0.00027 0.00000 0.00117 0.00117 2.02768 R5 2.02408 -0.00172 0.00000 0.00097 0.00097 2.02505 R6 4.13552 0.00760 0.00000 -0.08253 -0.08265 4.05286 R7 2.02698 0.00019 0.00000 0.00095 0.00095 2.02793 R8 2.00996 -0.00188 0.00000 0.00158 0.00216 2.01212 R9 4.04861 -0.00199 0.00000 -0.05077 -0.05076 3.99786 R10 4.20228 0.01165 0.00000 0.13320 0.13258 4.33485 R11 4.12997 0.00866 0.00000 0.11148 0.11152 4.24149 R12 4.32986 0.00483 0.00000 0.09146 0.09168 4.42153 R13 2.03334 0.00012 0.00000 -0.00046 -0.00046 2.03288 R14 2.60605 -0.00247 0.00000 -0.00371 -0.00342 2.60264 R15 2.60466 -0.00210 0.00000 0.00557 0.00523 2.60989 R16 2.02450 -0.00002 0.00000 0.00081 0.00037 2.02486 R17 2.01225 -0.00213 0.00000 0.00168 0.00257 2.01482 R18 2.02653 0.00027 0.00000 0.00109 0.00109 2.02763 R19 2.02445 -0.00162 0.00000 0.00099 0.00099 2.02544 A1 2.06291 0.00044 0.00000 0.00392 0.00350 2.06642 A2 2.05858 0.00035 0.00000 0.00417 0.00386 2.06244 A3 2.15887 -0.00101 0.00000 -0.01216 -0.01291 2.14596 A4 2.10997 -0.00108 0.00000 -0.00711 -0.00776 2.10220 A5 2.10833 0.00025 0.00000 -0.00893 -0.01199 2.09634 A6 1.72895 -0.00183 0.00000 0.00313 0.00316 1.73211 A7 2.03968 -0.00131 0.00000 -0.00898 -0.01145 2.02823 A8 1.74214 0.00080 0.00000 0.00153 0.00137 1.74351 A9 1.44377 0.01041 0.00000 0.10205 0.10246 1.54623 A10 2.11497 -0.00062 0.00000 -0.00424 -0.00516 2.10980 A11 2.12695 0.00088 0.00000 -0.00265 -0.00408 2.12287 A12 1.73669 0.00147 0.00000 0.00794 0.00767 1.74436 A13 1.54003 0.00216 0.00000 0.01192 0.01233 1.55235 A14 2.02889 -0.00126 0.00000 -0.00708 -0.00875 2.02014 A15 1.75071 -0.00107 0.00000 -0.00435 -0.00432 1.74638 A16 1.47289 -0.00066 0.00000 -0.00222 -0.00163 1.47126 A17 1.84801 0.00419 0.00000 0.07237 0.07151 1.91952 A18 1.57198 -0.00428 0.00000 -0.07521 -0.07449 1.49749 A19 2.06350 0.00058 0.00000 0.00463 0.00428 2.06777 A20 2.06439 0.00060 0.00000 0.00337 0.00293 2.06732 A21 2.15204 -0.00145 0.00000 -0.01264 -0.01353 2.13851 A22 1.75644 0.00079 0.00000 0.00013 0.00014 1.75658 A23 1.71269 -0.00141 0.00000 -0.00458 -0.00481 1.70788 A24 1.56167 0.00155 0.00000 0.00146 0.00216 1.56382 A25 1.89003 0.00625 0.00000 0.08739 0.08678 1.97682 A26 2.11200 -0.00068 0.00000 -0.00631 -0.00735 2.10465 A27 2.11259 -0.00007 0.00000 -0.00399 -0.00554 2.10705 A28 2.04294 -0.00049 0.00000 -0.00598 -0.00776 2.03518 A29 1.70980 -0.00094 0.00000 0.00867 0.00868 1.71848 A30 1.75286 -0.00040 0.00000 -0.00739 -0.00749 1.74536 A31 1.44886 0.01049 0.00000 0.10311 0.10354 1.55240 A32 2.11123 -0.00102 0.00000 -0.00637 -0.00698 2.10426 A33 2.10901 0.00027 0.00000 -0.00891 -0.01233 2.09668 A34 2.03872 -0.00130 0.00000 -0.00876 -0.01071 2.02801 D1 -0.08081 -0.00315 0.00000 -0.05745 -0.05731 -0.13812 D2 -2.97556 0.00735 0.00000 0.06424 0.06370 -2.91186 D3 1.79114 -0.00379 0.00000 -0.05598 -0.05626 1.73488 D4 -3.14005 0.00018 0.00000 0.00169 0.00170 -3.13835 D5 0.24839 0.01068 0.00000 0.12338 0.12271 0.37109 D6 -1.26810 -0.00046 0.00000 0.00316 0.00275 -1.26535 D7 0.07599 0.00339 0.00000 0.04777 0.04775 0.12374 D8 3.04280 -0.00375 0.00000 -0.05069 -0.05094 2.99186 D9 -1.81356 0.00391 0.00000 0.04921 0.04972 -1.76384 D10 -1.36148 0.00277 0.00000 0.04258 0.04161 -1.31988 D11 3.13542 0.00007 0.00000 -0.01124 -0.01115 3.12427 D12 -0.18096 -0.00707 0.00000 -0.10970 -0.10983 -0.29079 D13 1.24588 0.00060 0.00000 -0.00980 -0.00918 1.23670 D14 1.69795 -0.00055 0.00000 -0.01643 -0.01729 1.68066 D15 0.95815 0.00262 0.00000 0.01647 0.01712 0.97527 D16 3.11611 0.00113 0.00000 0.01031 0.01026 3.12637 D17 -1.14125 0.00134 0.00000 0.01668 0.01651 -1.12474 D18 3.11759 0.00115 0.00000 0.01038 0.01030 3.12789 D19 -1.00763 -0.00035 0.00000 0.00422 0.00344 -1.00419 D20 1.01819 -0.00013 0.00000 0.01060 0.00969 1.02789 D21 -1.13894 0.00112 0.00000 0.01445 0.01469 -1.12426 D22 1.01902 -0.00037 0.00000 0.00829 0.00783 1.02685 D23 3.04485 -0.00016 0.00000 0.01466 0.01407 3.05892 D24 2.02821 0.00413 0.00000 0.04889 0.04962 2.07783 D25 -1.28003 -0.00263 0.00000 -0.04475 -0.04399 -1.32403 D26 0.31776 -0.00167 0.00000 -0.01317 -0.01300 0.30476 D27 -0.91226 -0.00008 0.00000 -0.00316 -0.00434 -0.91661 D28 -3.07302 0.00086 0.00000 0.00496 0.00493 -3.06808 D29 -3.08226 0.00044 0.00000 0.00013 0.00004 -3.08222 D30 1.04018 0.00138 0.00000 0.00825 0.00931 1.04949 D31 -1.78928 0.00414 0.00000 0.05166 0.05218 -1.73709 D32 -1.33032 0.00342 0.00000 0.04687 0.04620 -1.28413 D33 0.06612 0.00270 0.00000 0.04380 0.04371 0.10982 D34 3.01291 -0.00498 0.00000 -0.05702 -0.05738 2.95553 D35 1.26407 0.00054 0.00000 -0.01094 -0.01033 1.25374 D36 1.72302 -0.00018 0.00000 -0.01573 -0.01631 1.70671 D37 3.11946 -0.00090 0.00000 -0.01880 -0.01880 3.10066 D38 -0.21693 -0.00858 0.00000 -0.11962 -0.11989 -0.33682 D39 1.78695 -0.00477 0.00000 -0.06487 -0.06506 1.72189 D40 -0.08555 -0.00331 0.00000 -0.05960 -0.05945 -0.14500 D41 -2.98499 0.00697 0.00000 0.05989 0.05938 -2.92562 D42 -1.26635 -0.00117 0.00000 -0.00230 -0.00263 -1.26898 D43 -3.13885 0.00029 0.00000 0.00297 0.00298 -3.13587 D44 0.24489 0.01057 0.00000 0.12246 0.12181 0.36669 Item Value Threshold Converged? Maximum Force 0.011653 0.000450 NO RMS Force 0.003690 0.000300 NO Maximum Displacement 0.100710 0.001800 NO RMS Displacement 0.032515 0.001200 NO Predicted change in Energy=-1.227663D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.646488 0.118057 1.276961 2 1 0 0.907121 1.007363 1.823391 3 6 0 -0.624750 -0.399683 1.432486 4 1 0 -1.287590 0.000237 2.175484 5 1 0 -0.850984 -1.385203 1.077644 6 6 0 1.537866 -0.353056 0.338065 7 1 0 2.512320 0.084561 0.235367 8 1 0 1.401996 -1.296189 -0.137082 9 6 0 -0.655650 -0.123640 -1.269662 10 1 0 -0.928693 -1.023555 -1.792007 11 6 0 0.621915 0.365748 -1.428291 12 1 0 1.293319 -0.081185 -2.133703 13 1 0 0.882268 1.335421 -1.069502 14 6 0 -1.537821 0.390776 -0.339839 15 1 0 -2.524665 -0.018271 -0.239376 16 1 0 -1.393139 1.378619 0.050065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075816 0.000000 3 C 1.381408 2.116415 0.000000 4 H 2.135856 2.440293 1.073005 0.000000 5 H 2.131183 3.061281 1.071608 1.820802 0.000000 6 C 1.377690 2.110633 2.424219 3.388823 2.705348 7 H 2.137140 2.439271 3.392461 4.267373 3.765826 8 H 2.137850 3.065078 2.715688 3.776579 2.561133 9 C 2.870413 3.645325 2.716386 3.504814 2.671992 10 H 3.633598 4.534969 3.298325 4.113142 2.893393 11 C 2.716679 3.326627 3.213114 4.094753 3.393372 12 H 3.477171 4.122217 4.061789 5.023625 4.075690 13 H 2.653951 2.911541 3.397298 4.125643 3.875073 14 C 2.731231 3.322271 2.144682 2.557730 2.373837 15 H 3.517680 4.133290 2.559350 2.713345 2.530663 16 H 2.693394 2.928091 2.379888 2.535445 2.998093 6 7 8 9 10 6 C 0.000000 7 H 1.073133 0.000000 8 H 1.064766 1.810527 0.000000 9 C 2.729272 3.513473 2.625169 0.000000 10 H 3.327264 4.144724 2.871448 1.075753 0.000000 11 C 2.115575 2.533862 2.244500 1.377257 2.113489 12 H 2.498670 2.669444 2.339774 2.132334 2.437653 13 H 2.293906 2.434010 2.839875 2.129345 3.060450 14 C 3.236153 4.102227 3.395509 1.381093 2.116638 15 H 4.116998 5.060353 4.130642 2.136775 2.443028 16 H 3.416494 4.118438 3.873293 2.131279 3.062577 11 12 13 14 15 11 C 0.000000 12 H 1.071512 0.000000 13 H 1.066198 1.818861 0.000000 14 C 2.418638 3.384678 2.698442 0.000000 15 H 3.385551 4.262562 3.758827 1.072974 0.000000 16 H 2.696644 3.757250 2.536291 1.071817 1.820831 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 1.407343 -0.093570 0.268652 2 1 0 1.913376 -0.139217 1.216928 3 6 0 0.947671 -1.271302 -0.288068 4 1 0 1.203103 -2.216388 0.151142 5 1 0 0.632944 -1.294957 -1.312143 6 6 0 1.108331 1.147287 -0.249899 7 1 0 1.470518 2.042058 0.218951 8 1 0 0.732352 1.263209 -1.239307 9 6 0 -1.405707 0.085223 -0.273612 10 1 0 -1.896363 0.107789 -1.230686 11 6 0 -0.942487 1.269681 0.254899 12 1 0 -1.156508 2.202435 -0.227079 13 1 0 -0.605359 1.320482 1.265118 14 6 0 -1.114313 -1.142626 0.287543 15 1 0 -1.487717 -2.046606 -0.153663 16 1 0 -0.811377 -1.206962 1.313644 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5847064 3.8825032 2.4029002 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4889966501 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Optimizing the Chair\chair_ts_b.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999930 0.000951 0.005999 -0.010150 Ang= 1.36 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=4724506. 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) = -231.607798234 A.U. after 11 cycles NFock= 11 Conv=0.98D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008663025 -0.010399264 0.016968532 2 1 -0.001338799 0.001873285 -0.002247988 3 6 -0.005328211 0.002832960 -0.017189823 4 1 0.000306423 -0.001247379 0.001461576 5 1 0.002569519 -0.002920012 0.008312146 6 6 -0.010004374 0.003078054 -0.013342314 7 1 0.000839311 -0.000778410 0.001794622 8 1 0.006502626 -0.011828427 0.012843429 9 6 -0.008470451 0.009777699 -0.016494349 10 1 0.001203120 -0.002009826 0.002634409 11 6 0.003850995 -0.000590707 0.013807508 12 1 -0.000324373 0.002494690 -0.003914203 13 1 -0.003764828 0.008663679 -0.011307787 14 6 0.011273852 -0.002921496 0.014509193 15 1 -0.000946329 0.001128651 -0.000953127 16 1 -0.005031506 0.002846504 -0.006881826 ------------------------------------------------------------------- Cartesian Forces: Max 0.017189823 RMS 0.007728568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007637393 RMS 0.002350163 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.05261 0.00574 0.01048 0.01325 0.01408 Eigenvalues --- 0.01513 0.01825 0.02036 0.02385 0.02548 Eigenvalues --- 0.02630 0.03317 0.03687 0.03961 0.04848 Eigenvalues --- 0.04967 0.06041 0.06090 0.06620 0.07220 Eigenvalues --- 0.07348 0.08867 0.11037 0.11556 0.14347 Eigenvalues --- 0.14766 0.14979 0.16780 0.31852 0.32739 Eigenvalues --- 0.35334 0.37039 0.38801 0.39026 0.39913 Eigenvalues --- 0.39982 0.40263 0.40318 0.40414 0.44591 Eigenvalues --- 0.48728 0.54142 Eigenvectors required to have negative eigenvalues: R6 R9 A25 A17 D24 1 -0.48163 0.39769 -0.19362 -0.17661 -0.17361 A31 A18 D34 A9 D38 1 0.17277 0.17273 0.16829 0.16601 0.15333 RFO step: Lambda0=2.188285639D-06 Lambda=-1.45335412D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.649 Iteration 1 RMS(Cart)= 0.02664721 RMS(Int)= 0.00129388 Iteration 2 RMS(Cart)= 0.00091058 RMS(Int)= 0.00079278 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00079278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03300 0.00008 0.00000 -0.00073 -0.00073 2.03226 R2 2.61048 -0.00012 0.00000 0.00699 0.00678 2.61727 R3 2.60346 -0.00015 0.00000 0.00144 0.00168 2.60513 R4 2.02768 0.00036 0.00000 0.00200 0.00200 2.02969 R5 2.02505 -0.00061 0.00000 0.00142 0.00142 2.02646 R6 4.05286 0.00135 0.00000 -0.09637 -0.09651 3.95635 R7 2.02793 0.00027 0.00000 0.00123 0.00123 2.02916 R8 2.01212 -0.00040 0.00000 0.00453 0.00516 2.01728 R9 3.99786 -0.00140 0.00000 -0.05559 -0.05552 3.94234 R10 4.33485 0.00764 0.00000 0.11741 0.11692 4.45177 R11 4.24149 0.00605 0.00000 0.11777 0.11776 4.35925 R12 4.42153 0.00429 0.00000 0.12317 0.12335 4.54488 R13 2.03288 0.00010 0.00000 -0.00056 -0.00056 2.03232 R14 2.60264 -0.00018 0.00000 0.00236 0.00256 2.60520 R15 2.60989 -0.00003 0.00000 0.00711 0.00686 2.61675 R16 2.02486 0.00041 0.00000 0.00141 0.00096 2.02582 R17 2.01482 -0.00059 0.00000 0.00424 0.00494 2.01977 R18 2.02763 0.00035 0.00000 0.00195 0.00195 2.02958 R19 2.02544 -0.00056 0.00000 0.00131 0.00131 2.02675 A1 2.06642 0.00034 0.00000 0.00371 0.00297 2.06939 A2 2.06244 0.00040 0.00000 0.00434 0.00369 2.06613 A3 2.14596 -0.00109 0.00000 -0.01686 -0.01784 2.12812 A4 2.10220 -0.00085 0.00000 -0.00888 -0.00948 2.09272 A5 2.09634 -0.00006 0.00000 -0.01035 -0.01286 2.08348 A6 1.73211 -0.00030 0.00000 0.01491 0.01519 1.74729 A7 2.02823 -0.00114 0.00000 -0.01397 -0.01571 2.01251 A8 1.74351 0.00046 0.00000 0.00549 0.00533 1.74884 A9 1.54623 0.00579 0.00000 0.07403 0.07426 1.62050 A10 2.10980 -0.00069 0.00000 -0.00715 -0.00832 2.10148 A11 2.12287 0.00032 0.00000 -0.01041 -0.01259 2.11028 A12 1.74436 0.00093 0.00000 0.01204 0.01190 1.75626 A13 1.55235 0.00135 0.00000 0.01257 0.01309 1.56544 A14 2.02014 -0.00078 0.00000 -0.00802 -0.01027 2.00987 A15 1.74638 -0.00037 0.00000 -0.00102 -0.00098 1.74540 A16 1.47126 -0.00019 0.00000 0.00487 0.00535 1.47661 A17 1.91952 0.00298 0.00000 0.07864 0.07818 1.99769 A18 1.49749 -0.00309 0.00000 -0.08373 -0.08284 1.41465 A19 2.06777 0.00042 0.00000 0.00312 0.00247 2.07024 A20 2.06732 0.00036 0.00000 0.00206 0.00131 2.06862 A21 2.13851 -0.00118 0.00000 -0.01483 -0.01592 2.12259 A22 1.75658 0.00046 0.00000 0.00444 0.00446 1.76104 A23 1.70788 -0.00061 0.00000 0.00314 0.00285 1.71073 A24 1.56382 0.00080 0.00000 0.00191 0.00286 1.56669 A25 1.97682 0.00422 0.00000 0.08168 0.08105 2.05786 A26 2.10465 -0.00069 0.00000 -0.00872 -0.00982 2.09483 A27 2.10705 -0.00003 0.00000 -0.00825 -0.01022 2.09683 A28 2.03518 -0.00062 0.00000 -0.01020 -0.01240 2.02278 A29 1.71848 0.00006 0.00000 0.01900 0.01917 1.73764 A30 1.74536 -0.00010 0.00000 0.00097 0.00085 1.74621 A31 1.55240 0.00587 0.00000 0.07386 0.07413 1.62653 A32 2.10426 -0.00081 0.00000 -0.00883 -0.00940 2.09486 A33 2.09668 -0.00007 0.00000 -0.00992 -0.01262 2.08406 A34 2.02801 -0.00109 0.00000 -0.01364 -0.01519 2.01282 D1 -0.13812 -0.00270 0.00000 -0.06707 -0.06684 -0.20496 D2 -2.91186 0.00395 0.00000 0.04000 0.03958 -2.87229 D3 1.73488 -0.00265 0.00000 -0.05361 -0.05374 1.68114 D4 -3.13835 0.00018 0.00000 0.00649 0.00651 -3.13184 D5 0.37109 0.00683 0.00000 0.11356 0.11292 0.48402 D6 -1.26535 0.00023 0.00000 0.01994 0.01960 -1.24575 D7 0.12374 0.00255 0.00000 0.05941 0.05934 0.18308 D8 2.99186 -0.00266 0.00000 -0.05466 -0.05471 2.93714 D9 -1.76384 0.00263 0.00000 0.05510 0.05562 -1.70822 D10 -1.31988 0.00189 0.00000 0.04543 0.04459 -1.27529 D11 3.12427 -0.00033 0.00000 -0.01403 -0.01393 3.11035 D12 -0.29079 -0.00553 0.00000 -0.12809 -0.12798 -0.41877 D13 1.23670 -0.00025 0.00000 -0.01833 -0.01765 1.21905 D14 1.68066 -0.00099 0.00000 -0.02801 -0.02868 1.65198 D15 0.97527 0.00154 0.00000 0.00528 0.00578 0.98105 D16 3.12637 0.00067 0.00000 0.00210 0.00211 3.12848 D17 -1.12474 0.00066 0.00000 0.00216 0.00200 -1.12274 D18 3.12789 0.00069 0.00000 0.00227 0.00230 3.13020 D19 -1.00419 -0.00018 0.00000 -0.00091 -0.00137 -1.00556 D20 1.02789 -0.00019 0.00000 -0.00086 -0.00148 1.02641 D21 -1.12426 0.00061 0.00000 0.00191 0.00195 -1.12231 D22 1.02685 -0.00025 0.00000 -0.00127 -0.00172 1.02512 D23 3.05892 -0.00027 0.00000 -0.00122 -0.00183 3.05709 D24 2.07783 0.00297 0.00000 0.06064 0.06120 2.13903 D25 -1.32403 -0.00198 0.00000 -0.04776 -0.04689 -1.37092 D26 0.30476 -0.00101 0.00000 -0.00552 -0.00522 0.29953 D27 -0.91661 -0.00047 0.00000 -0.01214 -0.01337 -0.92997 D28 -3.06808 0.00032 0.00000 -0.00518 -0.00517 -3.07326 D29 -3.08222 0.00008 0.00000 -0.00817 -0.00812 -3.09034 D30 1.04949 0.00087 0.00000 -0.00122 0.00007 1.04956 D31 -1.73709 0.00280 0.00000 0.05474 0.05536 -1.68173 D32 -1.28413 0.00231 0.00000 0.04547 0.04473 -1.23939 D33 0.10982 0.00212 0.00000 0.05836 0.05819 0.16801 D34 2.95553 -0.00328 0.00000 -0.05140 -0.05157 2.90396 D35 1.25374 -0.00027 0.00000 -0.02047 -0.01970 1.23405 D36 1.70671 -0.00075 0.00000 -0.02974 -0.03032 1.67639 D37 3.10066 -0.00094 0.00000 -0.01684 -0.01686 3.08380 D38 -0.33682 -0.00634 0.00000 -0.12661 -0.12663 -0.46345 D39 1.72189 -0.00322 0.00000 -0.05894 -0.05907 1.66282 D40 -0.14500 -0.00287 0.00000 -0.06974 -0.06951 -0.21450 D41 -2.92562 0.00368 0.00000 0.03695 0.03651 -2.88911 D42 -1.26898 -0.00016 0.00000 0.01616 0.01582 -1.25317 D43 -3.13587 0.00019 0.00000 0.00536 0.00538 -3.13049 D44 0.36669 0.00673 0.00000 0.11205 0.11140 0.47809 Item Value Threshold Converged? Maximum Force 0.007637 0.000450 NO RMS Force 0.002350 0.000300 NO Maximum Displacement 0.088785 0.001800 NO RMS Displacement 0.026565 0.001200 NO Predicted change in Energy=-7.811297D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.646877 0.102744 1.278854 2 1 0 0.897193 1.007242 1.803993 3 6 0 -0.635712 -0.404024 1.406784 4 1 0 -1.294317 -0.010797 2.158601 5 1 0 -0.834790 -1.413783 1.105612 6 6 0 1.522768 -0.362965 0.321563 7 1 0 2.501858 0.067326 0.225428 8 1 0 1.414657 -1.341579 -0.090962 9 6 0 -0.653478 -0.107014 -1.271849 10 1 0 -0.913989 -1.023415 -1.770797 11 6 0 0.629004 0.379177 -1.411245 12 1 0 1.295786 -0.063192 -2.124640 13 1 0 0.858271 1.380634 -1.116485 14 6 0 -1.519804 0.394258 -0.314942 15 1 0 -2.510270 -0.010477 -0.221919 16 1 0 -1.404054 1.405862 0.022004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075427 0.000000 3 C 1.384997 2.121142 0.000000 4 H 2.134264 2.442308 1.074065 0.000000 5 H 2.127253 3.057591 1.072358 1.813374 0.000000 6 C 1.378577 2.113388 2.416284 3.381523 2.697597 7 H 2.133521 2.439315 3.385575 4.260775 3.755213 8 H 2.133531 3.061957 2.706708 3.764314 2.548924 9 C 2.870716 3.620352 2.695108 3.491120 2.718977 10 H 3.606232 4.492557 3.249324 4.075563 2.903857 11 C 2.704324 3.286966 3.186566 4.073701 3.419352 12 H 3.468774 4.091315 4.039531 5.005750 4.098533 13 H 2.723112 2.944508 3.432765 4.158834 3.951321 14 C 2.705490 3.272233 2.093612 2.516610 2.399215 15 H 3.497530 4.092783 2.514263 2.673091 2.557116 16 H 2.735710 2.937707 2.404922 2.565933 3.073869 6 7 8 9 10 6 C 0.000000 7 H 1.073783 0.000000 8 H 1.067497 1.807518 0.000000 9 C 2.709339 3.496909 2.682503 0.000000 10 H 3.279016 4.103978 2.888886 1.075456 0.000000 11 C 2.086196 2.506698 2.306816 1.378612 2.115979 12 H 2.474933 2.644705 2.405047 2.128098 2.435228 13 H 2.355775 2.495374 2.961707 2.126645 3.057528 14 C 3.199338 4.070951 3.416776 1.384726 2.120454 15 H 4.084729 5.032653 4.146569 2.135263 2.444009 16 H 3.432895 4.133909 3.937807 2.127490 3.058707 11 12 13 14 15 11 C 0.000000 12 H 1.072017 0.000000 13 H 1.068814 1.814505 0.000000 14 C 2.412360 3.378137 2.696414 0.000000 15 H 3.379551 4.255489 3.752666 1.074005 0.000000 16 H 2.691024 3.749044 2.532766 1.072508 1.813623 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 1.408425 -0.060292 0.275750 2 1 0 1.874968 -0.090565 1.244236 3 6 0 0.955251 -1.245931 -0.278424 4 1 0 1.236694 -2.184556 0.161335 5 1 0 0.720101 -1.281765 -1.324069 6 6 0 1.063999 1.167707 -0.247571 7 1 0 1.405994 2.072467 0.218755 8 1 0 0.773129 1.266033 -1.269959 9 6 0 -1.405637 0.053996 -0.280126 10 1 0 -1.853060 0.062433 -1.258056 11 6 0 -0.959938 1.244958 0.252353 12 1 0 -1.198219 2.171404 -0.231528 13 1 0 -0.714612 1.310168 1.290585 14 6 0 -1.061189 -1.165130 0.278939 15 1 0 -1.414515 -2.078031 -0.162943 16 1 0 -0.835946 -1.219441 1.326120 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5924346 3.9376522 2.4331287 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 231.0314425784 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= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Optimizing the Chair\chair_ts_b.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999920 0.000639 0.004272 -0.011867 Ang= 1.45 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=4724521. 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) = -231.615331832 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006340763 -0.006344720 0.010939509 2 1 -0.001119830 0.001546732 -0.001794983 3 6 -0.004727990 0.003158900 -0.011572498 4 1 0.000197037 -0.000789150 0.001003253 5 1 0.000669128 -0.001420694 0.004128514 6 6 -0.005622075 0.002209619 -0.008302466 7 1 0.000754427 -0.000473180 0.001275961 8 1 0.003837328 -0.007108833 0.007906481 9 6 -0.005118775 0.005943934 -0.010964169 10 1 0.000988628 -0.001619839 0.002096529 11 6 0.001871086 -0.000538795 0.007626731 12 1 0.000171302 0.001951501 -0.003516498 13 1 -0.001518062 0.004541655 -0.005850378 14 6 0.006806001 -0.003237876 0.010695903 15 1 -0.000705165 0.000778894 -0.000756060 16 1 -0.002823803 0.001401852 -0.002915828 ------------------------------------------------------------------- Cartesian Forces: Max 0.011572498 RMS 0.004887138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003836659 RMS 0.001310330 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05194 0.00572 0.01074 0.01358 0.01408 Eigenvalues --- 0.01545 0.01877 0.02030 0.02366 0.02583 Eigenvalues --- 0.02625 0.03293 0.03648 0.03986 0.04819 Eigenvalues --- 0.04942 0.06023 0.06062 0.06523 0.07113 Eigenvalues --- 0.07278 0.08787 0.10972 0.11389 0.14248 Eigenvalues --- 0.14506 0.14723 0.16600 0.31745 0.32286 Eigenvalues --- 0.35061 0.36883 0.38787 0.39025 0.39911 Eigenvalues --- 0.39984 0.40262 0.40315 0.40417 0.44493 Eigenvalues --- 0.48705 0.54271 Eigenvectors required to have negative eigenvalues: R6 R9 A25 A31 A9 1 0.49085 -0.39293 0.18486 -0.18062 -0.17382 D24 A17 D34 A18 D5 1 0.16819 0.16692 -0.16343 -0.16100 -0.15084 RFO step: Lambda0=5.481587193D-05 Lambda=-6.47140460D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.815 Iteration 1 RMS(Cart)= 0.02382452 RMS(Int)= 0.00118582 Iteration 2 RMS(Cart)= 0.00079248 RMS(Int)= 0.00078770 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00078770 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03226 0.00016 0.00000 -0.00023 -0.00023 2.03203 R2 2.61727 0.00127 0.00000 0.00586 0.00578 2.62304 R3 2.60513 0.00080 0.00000 0.00847 0.00861 2.61375 R4 2.02969 0.00029 0.00000 0.00248 0.00248 2.03217 R5 2.02646 0.00005 0.00000 0.00196 0.00196 2.02842 R6 3.95635 -0.00190 0.00000 -0.09263 -0.09277 3.86358 R7 2.02916 0.00038 0.00000 0.00180 0.00180 2.03096 R8 2.01728 0.00029 0.00000 0.00682 0.00762 2.02489 R9 3.94234 -0.00062 0.00000 -0.06860 -0.06848 3.87386 R10 4.45177 0.00384 0.00000 0.08241 0.08226 4.53403 R11 4.35925 0.00342 0.00000 0.11781 0.11754 4.47679 R12 4.54488 0.00326 0.00000 0.15967 0.15979 4.70467 R13 2.03232 0.00017 0.00000 0.00000 0.00000 2.03231 R14 2.60520 0.00079 0.00000 0.00911 0.00919 2.61439 R15 2.61675 0.00131 0.00000 0.00602 0.00588 2.62264 R16 2.02582 0.00087 0.00000 0.00255 0.00207 2.02789 R17 2.01977 0.00021 0.00000 0.00554 0.00591 2.02567 R18 2.02958 0.00029 0.00000 0.00248 0.00248 2.03206 R19 2.02675 0.00010 0.00000 0.00163 0.00163 2.02837 A1 2.06939 0.00004 0.00000 0.00006 -0.00096 2.06843 A2 2.06613 0.00027 0.00000 0.00128 0.00028 2.06640 A3 2.12812 -0.00068 0.00000 -0.01673 -0.01783 2.11028 A4 2.09272 -0.00049 0.00000 -0.01008 -0.01054 2.08217 A5 2.08348 -0.00012 0.00000 -0.00567 -0.00715 2.07632 A6 1.74729 0.00032 0.00000 0.02019 0.02053 1.76782 A7 2.01251 -0.00078 0.00000 -0.01666 -0.01750 1.99502 A8 1.74884 0.00018 0.00000 0.00712 0.00702 1.75586 A9 1.62050 0.00259 0.00000 0.04407 0.04401 1.66451 A10 2.10148 -0.00051 0.00000 -0.01114 -0.01261 2.08888 A11 2.11028 0.00003 0.00000 -0.01802 -0.02085 2.08943 A12 1.75626 0.00044 0.00000 0.01399 0.01383 1.77009 A13 1.56544 0.00071 0.00000 0.01075 0.01112 1.57656 A14 2.00987 -0.00048 0.00000 -0.01224 -0.01529 1.99459 A15 1.74540 0.00009 0.00000 0.00297 0.00308 1.74849 A16 1.47661 0.00004 0.00000 0.01028 0.01074 1.48735 A17 1.99769 0.00165 0.00000 0.08860 0.08868 2.08637 A18 1.41465 -0.00162 0.00000 -0.09180 -0.09091 1.32375 A19 2.07024 0.00017 0.00000 -0.00139 -0.00223 2.06801 A20 2.06862 0.00007 0.00000 -0.00172 -0.00263 2.06599 A21 2.12259 -0.00065 0.00000 -0.01247 -0.01359 2.10900 A22 1.76104 0.00016 0.00000 0.00633 0.00615 1.76720 A23 1.71073 -0.00001 0.00000 0.01724 0.01701 1.72774 A24 1.56669 0.00034 0.00000 0.00215 0.00327 1.56996 A25 2.05786 0.00204 0.00000 0.06926 0.06847 2.12634 A26 2.09483 -0.00036 0.00000 -0.01044 -0.01162 2.08321 A27 2.09683 0.00008 0.00000 -0.01184 -0.01387 2.08296 A28 2.02278 -0.00070 0.00000 -0.01731 -0.01990 2.00288 A29 1.73764 0.00047 0.00000 0.02448 0.02459 1.76223 A30 1.74621 -0.00002 0.00000 0.00724 0.00719 1.75340 A31 1.62653 0.00263 0.00000 0.04238 0.04247 1.66900 A32 2.09486 -0.00047 0.00000 -0.01100 -0.01151 2.08335 A33 2.08406 -0.00015 0.00000 -0.00573 -0.00733 2.07674 A34 2.01282 -0.00074 0.00000 -0.01646 -0.01734 1.99547 D1 -0.20496 -0.00187 0.00000 -0.06916 -0.06893 -0.27389 D2 -2.87229 0.00160 0.00000 0.01160 0.01147 -2.86082 D3 1.68114 -0.00162 0.00000 -0.05091 -0.05091 1.63022 D4 -3.13184 0.00010 0.00000 0.01399 0.01396 -3.11789 D5 0.48402 0.00357 0.00000 0.09474 0.09436 0.57837 D6 -1.24575 0.00035 0.00000 0.03223 0.03197 -1.21377 D7 0.18308 0.00163 0.00000 0.07480 0.07462 0.25770 D8 2.93714 -0.00136 0.00000 -0.05293 -0.05276 2.88439 D9 -1.70822 0.00142 0.00000 0.06601 0.06655 -1.64167 D10 -1.27529 0.00113 0.00000 0.05570 0.05499 -1.22030 D11 3.11035 -0.00036 0.00000 -0.00834 -0.00832 3.10203 D12 -0.41877 -0.00336 0.00000 -0.13606 -0.13570 -0.55447 D13 1.21905 -0.00057 0.00000 -0.01713 -0.01638 1.20266 D14 1.65198 -0.00087 0.00000 -0.02743 -0.02795 1.62403 D15 0.98105 0.00063 0.00000 -0.01107 -0.01086 0.97019 D16 3.12848 0.00027 0.00000 -0.01263 -0.01258 3.11590 D17 -1.12274 0.00011 0.00000 -0.01888 -0.01903 -1.14176 D18 3.13020 0.00028 0.00000 -0.01280 -0.01273 3.11746 D19 -1.00556 -0.00008 0.00000 -0.01436 -0.01445 -1.02001 D20 1.02641 -0.00024 0.00000 -0.02061 -0.02090 1.00551 D21 -1.12231 0.00009 0.00000 -0.01894 -0.01902 -1.14133 D22 1.02512 -0.00027 0.00000 -0.02050 -0.02074 1.00438 D23 3.05709 -0.00044 0.00000 -0.02675 -0.02719 3.02990 D24 2.13903 0.00163 0.00000 0.06858 0.06890 2.20793 D25 -1.37092 -0.00123 0.00000 -0.05250 -0.05130 -1.42222 D26 0.29953 -0.00056 0.00000 -0.00034 0.00017 0.29970 D27 -0.92997 -0.00030 0.00000 -0.02029 -0.02147 -0.95144 D28 -3.07326 0.00004 0.00000 -0.01658 -0.01656 -3.08982 D29 -3.09034 0.00007 0.00000 -0.01409 -0.01374 -3.10408 D30 1.04956 0.00041 0.00000 -0.01039 -0.00884 1.04072 D31 -1.68173 0.00147 0.00000 0.05808 0.05877 -1.62297 D32 -1.23939 0.00124 0.00000 0.04498 0.04412 -1.19527 D33 0.16801 0.00142 0.00000 0.07931 0.07903 0.24704 D34 2.90396 -0.00150 0.00000 -0.03617 -0.03606 2.86789 D35 1.23405 -0.00059 0.00000 -0.02186 -0.02099 1.21306 D36 1.67639 -0.00083 0.00000 -0.03496 -0.03563 1.64075 D37 3.08380 -0.00064 0.00000 -0.00063 -0.00073 3.08307 D38 -0.46345 -0.00356 0.00000 -0.11611 -0.11582 -0.57927 D39 1.66282 -0.00190 0.00000 -0.04905 -0.04918 1.61364 D40 -0.21450 -0.00201 0.00000 -0.07000 -0.06976 -0.28426 D41 -2.88911 0.00145 0.00000 0.01399 0.01376 -2.87535 D42 -1.25317 0.00015 0.00000 0.03077 0.03043 -1.22273 D43 -3.13049 0.00004 0.00000 0.00983 0.00985 -3.12063 D44 0.47809 0.00350 0.00000 0.09381 0.09337 0.57147 Item Value Threshold Converged? Maximum Force 0.003837 0.000450 NO RMS Force 0.001310 0.000300 NO Maximum Displacement 0.092839 0.001800 NO RMS Displacement 0.023845 0.001200 NO Predicted change in Energy=-3.742942D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.650473 0.088287 1.281416 2 1 0 0.893566 1.010365 1.778368 3 6 0 -0.644952 -0.399205 1.385931 4 1 0 -1.296056 -0.004649 2.145426 5 1 0 -0.837560 -1.422957 1.127071 6 6 0 1.507023 -0.375332 0.299356 7 1 0 2.493715 0.041928 0.213377 8 1 0 1.425504 -1.387812 -0.041834 9 6 0 -0.651107 -0.090467 -1.276878 10 1 0 -0.894061 -1.022186 -1.755914 11 6 0 0.639854 0.393554 -1.391549 12 1 0 1.297714 -0.031082 -2.125359 13 1 0 0.840287 1.418108 -1.148297 14 6 0 -1.505479 0.387899 -0.293358 15 1 0 -2.497677 -0.018852 -0.213306 16 1 0 -1.421244 1.412400 0.015550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075306 0.000000 3 C 1.388055 2.123190 0.000000 4 H 2.131695 2.441194 1.075380 0.000000 5 H 2.126482 3.056476 1.073394 1.805232 0.000000 6 C 1.383136 2.117537 2.410853 3.376778 2.698092 7 H 2.130821 2.438759 3.379455 4.254097 3.752082 8 H 2.128506 3.057344 2.702341 3.755547 2.547358 9 C 2.875923 3.596161 2.680655 3.483602 2.754862 10 H 3.583868 4.451744 3.212686 4.051843 2.911256 11 C 2.690361 3.239321 3.161264 4.051728 3.438882 12 H 3.469768 4.060423 4.029718 4.996793 4.132193 13 H 2.776321 2.955412 3.454110 4.175740 4.008007 14 C 2.686598 3.230315 2.044518 2.479036 2.396442 15 H 3.486620 4.065290 2.476857 2.647208 2.554234 16 H 2.765448 2.937262 2.400518 2.561264 3.100873 6 7 8 9 10 6 C 0.000000 7 H 1.074737 0.000000 8 H 1.071528 1.802876 0.000000 9 C 2.687598 3.482569 2.742399 0.000000 10 H 3.226106 4.060477 2.907256 1.075455 0.000000 11 C 2.049957 2.477141 2.369017 1.383476 2.118957 12 H 2.457958 2.627819 2.489603 2.126347 2.433651 13 H 2.399304 2.545948 3.072446 2.125226 3.054864 14 C 3.163701 4.045990 3.436144 1.387839 2.121613 15 H 4.053088 5.009965 4.158703 2.132168 2.440882 16 H 3.442568 4.152617 3.993552 2.126520 3.056667 11 12 13 14 15 11 C 0.000000 12 H 1.073114 0.000000 13 H 1.071940 1.806666 0.000000 14 C 2.410085 3.374858 2.700902 0.000000 15 H 3.376750 4.249835 3.752475 1.075319 0.000000 16 H 2.695570 3.749648 2.543441 1.073369 1.805427 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 1.412152 -0.015714 0.278657 2 1 0 1.837289 -0.023875 1.266318 3 6 0 0.973196 -1.215663 -0.263688 4 1 0 1.287958 -2.141655 0.183419 5 1 0 0.793857 -1.273750 -1.320399 6 6 0 1.005676 1.194946 -0.252516 7 1 0 1.328297 2.112194 0.205338 8 1 0 0.803641 1.273522 -1.301887 9 6 0 -1.408551 0.014329 -0.281401 10 1 0 -1.816610 0.014248 -1.276434 11 6 0 -0.980101 1.215001 0.256022 12 1 0 -1.265197 2.134872 -0.217401 13 1 0 -0.810974 1.287258 1.312067 14 6 0 -1.001759 -1.194972 0.264685 15 1 0 -1.333516 -2.114280 -0.183780 16 1 0 -0.828418 -1.256103 1.322200 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5969398 3.9944162 2.4589461 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 231.5241631912 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= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Optimizing the Chair\chair_ts_b.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999879 0.000456 0.002824 -0.015314 Ang= 1.79 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=4724608. 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) = -231.618846740 A.U. after 12 cycles NFock= 12 Conv=0.57D-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 0.002548851 -0.002271215 0.004204619 2 1 -0.000649701 0.000909795 -0.000879580 3 6 -0.002771109 0.001624691 -0.004459011 4 1 0.000034442 -0.000261044 0.000295480 5 1 0.000059763 -0.000572564 0.001298071 6 6 -0.001157229 0.000927006 -0.002986393 7 1 0.000555661 0.000009819 0.000641256 8 1 0.001033371 -0.002287857 0.002402947 9 6 -0.002045930 0.002245042 -0.004351321 10 1 0.000489417 -0.000845919 0.000973139 11 6 0.000133507 -0.000841944 0.002251716 12 1 0.000563857 0.000825169 -0.002399797 13 1 0.000211759 0.001289786 -0.000894506 14 6 0.002160325 -0.001647232 0.004854135 15 1 -0.000213142 0.000235900 -0.000188376 16 1 -0.000953843 0.000660567 -0.000762380 ------------------------------------------------------------------- Cartesian Forces: Max 0.004854135 RMS 0.001858414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001766258 RMS 0.000528700 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05089 0.00596 0.01083 0.01363 0.01395 Eigenvalues --- 0.01562 0.01888 0.02017 0.02346 0.02556 Eigenvalues --- 0.02779 0.03271 0.03614 0.03967 0.04775 Eigenvalues --- 0.04907 0.05971 0.06023 0.06399 0.06965 Eigenvalues --- 0.07221 0.08696 0.10729 0.11269 0.13995 Eigenvalues --- 0.14226 0.14350 0.16423 0.31575 0.31751 Eigenvalues --- 0.34710 0.36746 0.38776 0.39025 0.39910 Eigenvalues --- 0.39986 0.40262 0.40313 0.40418 0.44421 Eigenvalues --- 0.48677 0.54380 Eigenvectors required to have negative eigenvalues: R6 R9 A31 A9 A25 1 0.50123 -0.38850 -0.18494 -0.17835 0.17681 D24 D34 A17 D5 D44 1 0.16134 -0.15936 0.15782 -0.15769 -0.15688 RFO step: Lambda0=6.586773816D-05 Lambda=-9.81814504D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01532327 RMS(Int)= 0.00038908 Iteration 2 RMS(Cart)= 0.00027220 RMS(Int)= 0.00025350 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00025350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03203 0.00023 0.00000 0.00066 0.00066 2.03269 R2 2.62304 0.00133 0.00000 0.00045 0.00044 2.62349 R3 2.61375 0.00116 0.00000 0.01107 0.01111 2.62485 R4 2.03217 0.00009 0.00000 0.00119 0.00119 2.03336 R5 2.02842 0.00022 0.00000 0.00157 0.00157 2.02999 R6 3.86358 -0.00177 0.00000 -0.03740 -0.03741 3.82617 R7 2.03096 0.00046 0.00000 0.00192 0.00192 2.03288 R8 2.02489 0.00043 0.00000 0.00536 0.00572 2.03061 R9 3.87386 0.00000 0.00000 -0.04967 -0.04964 3.82422 R10 4.53403 0.00067 0.00000 0.00447 0.00462 4.53865 R11 4.47679 0.00091 0.00000 0.05529 0.05504 4.53183 R12 4.70467 0.00154 0.00000 0.11374 0.11374 4.81841 R13 2.03231 0.00019 0.00000 0.00058 0.00058 2.03289 R14 2.61439 0.00100 0.00000 0.01069 0.01070 2.62509 R15 2.62264 0.00135 0.00000 0.00073 0.00069 2.62333 R16 2.02789 0.00123 0.00000 0.00367 0.00355 2.03144 R17 2.02567 0.00060 0.00000 0.00363 0.00357 2.02925 R18 2.03206 0.00009 0.00000 0.00127 0.00127 2.03333 R19 2.02837 0.00034 0.00000 0.00131 0.00131 2.02968 A1 2.06843 -0.00021 0.00000 -0.00319 -0.00367 2.06476 A2 2.06640 0.00004 0.00000 -0.00364 -0.00411 2.06229 A3 2.11028 -0.00004 0.00000 -0.00722 -0.00761 2.10267 A4 2.08217 -0.00011 0.00000 -0.00442 -0.00447 2.07770 A5 2.07632 -0.00011 0.00000 -0.00105 -0.00125 2.07507 A6 1.76782 0.00022 0.00000 0.01142 0.01148 1.77930 A7 1.99502 -0.00029 0.00000 -0.00736 -0.00742 1.98760 A8 1.75586 -0.00003 0.00000 0.00014 0.00013 1.75599 A9 1.66451 0.00079 0.00000 0.01243 0.01239 1.67690 A10 2.08888 -0.00022 0.00000 -0.01114 -0.01166 2.07722 A11 2.08943 0.00001 0.00000 -0.01265 -0.01357 2.07586 A12 1.77009 0.00000 0.00000 0.00705 0.00698 1.77707 A13 1.57656 0.00014 0.00000 0.00122 0.00117 1.57772 A14 1.99459 -0.00012 0.00000 -0.00889 -0.01002 1.98456 A15 1.74849 0.00029 0.00000 0.00543 0.00551 1.75399 A16 1.48735 0.00003 0.00000 0.00785 0.00798 1.49532 A17 2.08637 0.00042 0.00000 0.05518 0.05538 2.14175 A18 1.32375 -0.00021 0.00000 -0.05288 -0.05270 1.27104 A19 2.06801 -0.00005 0.00000 -0.00551 -0.00582 2.06220 A20 2.06599 0.00000 0.00000 -0.00244 -0.00281 2.06318 A21 2.10900 -0.00017 0.00000 -0.00450 -0.00483 2.10417 A22 1.76720 0.00008 0.00000 0.00599 0.00584 1.77303 A23 1.72774 0.00022 0.00000 0.02494 0.02496 1.75270 A24 1.56996 0.00018 0.00000 0.00314 0.00345 1.57341 A25 2.12634 0.00015 0.00000 0.02152 0.02117 2.14751 A26 2.08321 0.00004 0.00000 -0.00695 -0.00746 2.07575 A27 2.08296 0.00019 0.00000 -0.00689 -0.00734 2.07561 A28 2.00288 -0.00049 0.00000 -0.01507 -0.01589 1.98699 A29 1.76223 0.00039 0.00000 0.01548 0.01542 1.77765 A30 1.75340 -0.00013 0.00000 0.00233 0.00234 1.75574 A31 1.66900 0.00072 0.00000 0.00989 0.00993 1.67892 A32 2.08335 -0.00013 0.00000 -0.00557 -0.00566 2.07769 A33 2.07674 -0.00014 0.00000 -0.00167 -0.00189 2.07484 A34 1.99547 -0.00026 0.00000 -0.00754 -0.00764 1.98784 D1 -0.27389 -0.00069 0.00000 -0.03680 -0.03676 -0.31065 D2 -2.86082 0.00040 0.00000 -0.00941 -0.00941 -2.87022 D3 1.63022 -0.00064 0.00000 -0.03085 -0.03084 1.59938 D4 -3.11789 0.00010 0.00000 0.01733 0.01731 -3.10058 D5 0.57837 0.00119 0.00000 0.04471 0.04467 0.62304 D6 -1.21377 0.00015 0.00000 0.02328 0.02324 -1.19054 D7 0.25770 0.00067 0.00000 0.05650 0.05637 0.31407 D8 2.88439 -0.00007 0.00000 -0.01684 -0.01675 2.86764 D9 -1.64167 0.00041 0.00000 0.04968 0.04980 -1.59186 D10 -1.22030 0.00055 0.00000 0.04623 0.04605 -1.17425 D11 3.10203 -0.00016 0.00000 0.00252 0.00245 3.10448 D12 -0.55447 -0.00090 0.00000 -0.07082 -0.07067 -0.62514 D13 1.20266 -0.00042 0.00000 -0.00431 -0.00412 1.19855 D14 1.62403 -0.00028 0.00000 -0.00775 -0.00787 1.61616 D15 0.97019 0.00010 0.00000 -0.01826 -0.01823 0.95197 D16 3.11590 0.00005 0.00000 -0.01808 -0.01805 3.09785 D17 -1.14176 -0.00005 0.00000 -0.02292 -0.02295 -1.16471 D18 3.11746 0.00004 0.00000 -0.01895 -0.01892 3.09854 D19 -1.02001 0.00000 0.00000 -0.01876 -0.01875 -1.03876 D20 1.00551 -0.00011 0.00000 -0.02360 -0.02364 0.98187 D21 -1.14133 -0.00007 0.00000 -0.02338 -0.02341 -1.16474 D22 1.00438 -0.00011 0.00000 -0.02320 -0.02323 0.98115 D23 3.02990 -0.00022 0.00000 -0.02804 -0.02813 3.00177 D24 2.20793 0.00033 0.00000 0.03825 0.03830 2.24623 D25 -1.42222 -0.00040 0.00000 -0.03189 -0.03151 -1.45373 D26 0.29970 -0.00021 0.00000 0.00233 0.00260 0.30230 D27 -0.95144 0.00013 0.00000 -0.01601 -0.01632 -0.96776 D28 -3.08982 -0.00001 0.00000 -0.01888 -0.01898 -3.10880 D29 -3.10408 0.00027 0.00000 -0.00842 -0.00819 -3.11227 D30 1.04072 0.00013 0.00000 -0.01128 -0.01085 1.02988 D31 -1.62297 0.00035 0.00000 0.03487 0.03502 -1.58795 D32 -1.19527 0.00040 0.00000 0.02645 0.02612 -1.16916 D33 0.24704 0.00068 0.00000 0.06626 0.06612 0.31316 D34 2.86789 0.00000 0.00000 0.00083 0.00094 2.86884 D35 1.21306 -0.00046 0.00000 -0.01165 -0.01143 1.20162 D36 1.64075 -0.00042 0.00000 -0.02007 -0.02034 1.62041 D37 3.08307 -0.00013 0.00000 0.01974 0.01966 3.10273 D38 -0.57927 -0.00081 0.00000 -0.04568 -0.04551 -0.62478 D39 1.61364 -0.00068 0.00000 -0.01908 -0.01916 1.59448 D40 -0.28426 -0.00073 0.00000 -0.02992 -0.02990 -0.31416 D41 -2.87535 0.00037 0.00000 0.00160 0.00154 -2.87381 D42 -1.22273 0.00014 0.00000 0.02791 0.02784 -1.19490 D43 -3.12063 0.00009 0.00000 0.01706 0.01709 -3.10354 D44 0.57147 0.00119 0.00000 0.04859 0.04853 0.62000 Item Value Threshold Converged? Maximum Force 0.001766 0.000450 NO RMS Force 0.000529 0.000300 NO Maximum Displacement 0.058714 0.001800 NO RMS Displacement 0.015320 0.001200 NO Predicted change in Energy=-4.911967D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.653319 0.080251 1.282054 2 1 0 0.892914 1.016859 1.753642 3 6 0 -0.648361 -0.392276 1.380526 4 1 0 -1.294867 0.012128 2.139661 5 1 0 -0.846350 -1.421174 1.143607 6 6 0 1.498100 -0.385518 0.282675 7 1 0 2.490846 0.021840 0.206769 8 1 0 1.429207 -1.414681 -0.018557 9 6 0 -0.650415 -0.080738 -1.281077 10 1 0 -0.879974 -1.020173 -1.752271 11 6 0 0.649052 0.400707 -1.377530 12 1 0 1.297169 -0.000012 -2.135800 13 1 0 0.839794 1.431254 -1.143642 14 6 0 -1.501547 0.379431 -0.285620 15 1 0 -2.491400 -0.035853 -0.211540 16 1 0 -1.437487 1.407955 0.017103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075655 0.000000 3 C 1.388290 2.121415 0.000000 4 H 2.129685 2.438212 1.076010 0.000000 5 H 2.126606 3.056335 1.074226 1.802123 0.000000 6 C 1.389012 2.120532 2.410937 3.377453 2.703745 7 H 2.129825 2.436445 3.376954 4.250622 3.754575 8 H 2.128007 3.056253 2.705371 3.756896 2.555157 9 C 2.880152 3.577164 2.679775 3.482153 2.777454 10 H 3.573380 4.425387 3.203485 4.047828 2.923703 11 C 2.678823 3.200523 3.149441 4.037381 3.451320 12 H 3.478895 4.040447 4.037761 4.999836 4.167599 13 H 2.782800 2.927251 3.451274 4.165425 4.026280 14 C 2.681522 3.209104 2.024723 2.461629 2.390430 15 H 3.483326 4.052619 2.461404 2.638587 2.541993 16 H 2.781073 2.932455 2.392170 2.544391 3.102004 6 7 8 9 10 6 C 0.000000 7 H 1.075754 0.000000 8 H 1.074553 1.800401 0.000000 9 C 2.674757 3.477316 2.774561 0.000000 10 H 3.193592 4.035598 2.914398 1.075760 0.000000 11 C 2.023688 2.458810 2.398142 1.389139 2.120672 12 H 2.457236 2.629253 2.549793 2.128415 2.434702 13 H 2.401750 2.556566 3.116500 2.127376 3.055736 14 C 3.147378 4.038505 3.446663 1.388206 2.120450 15 H 4.035174 5.000109 4.160478 2.129589 2.437095 16 H 3.450325 4.170022 4.023243 2.126255 3.055701 11 12 13 14 15 11 C 0.000000 12 H 1.074991 0.000000 13 H 1.073830 1.800581 0.000000 14 C 2.412011 3.376382 2.706364 0.000000 15 H 3.378248 4.249391 3.757402 1.075992 0.000000 16 H 2.704292 3.754425 2.556145 1.074061 1.802108 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 1.413889 0.011870 0.278143 2 1 0 1.808273 0.019806 1.278860 3 6 0 0.989520 -1.198776 -0.252514 4 1 0 1.319434 -2.114502 0.206180 5 1 0 0.834180 -1.274801 -1.312727 6 6 0 0.967554 1.212050 -0.260102 7 1 0 1.283998 2.135945 0.191037 8 1 0 0.812507 1.280250 -1.321221 9 6 0 -1.411826 -0.009642 -0.278765 10 1 0 -1.801022 -0.008790 -1.281653 11 6 0 -0.987882 1.198163 0.260851 12 1 0 -1.316825 2.114962 -0.193992 13 1 0 -0.838667 1.269068 1.321897 14 6 0 -0.971005 -1.213776 0.253074 15 1 0 -1.286689 -2.134305 -0.205977 16 1 0 -0.816690 -1.286969 1.313469 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5929855 4.0254985 2.4695132 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 231.7114105643 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Optimizing the Chair\chair_ts_b.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 0.000132 0.000871 -0.009233 Ang= 1.06 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) = -231.619306812 A.U. after 11 cycles NFock= 11 Conv=0.73D-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 -0.000108197 0.000091171 0.000004496 2 1 -0.000145643 0.000166179 0.000012548 3 6 -0.000330837 -0.000471254 0.000195831 4 1 -0.000044367 -0.000051614 -0.000086061 5 1 0.000040608 -0.000018427 0.000206727 6 6 0.000511520 0.000261718 -0.000859386 7 1 0.000195545 0.000147135 0.000075215 8 1 -0.000295156 0.000293272 -0.000133437 9 6 -0.000314771 0.000002049 -0.000216010 10 1 -0.000026594 -0.000085219 -0.000004449 11 6 0.000032595 -0.000932404 0.000708186 12 1 0.000482639 -0.000149691 -0.000592673 13 1 0.000208125 0.000143943 0.000535513 14 6 -0.000149483 0.000451000 0.000074707 15 1 0.000071835 0.000008864 0.000132649 16 1 -0.000127821 0.000143276 -0.000053855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000932404 RMS 0.000309499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000729324 RMS 0.000171717 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05076 0.00678 0.01078 0.01348 0.01376 Eigenvalues --- 0.01541 0.01874 0.01993 0.02333 0.02540 Eigenvalues --- 0.02894 0.03262 0.03604 0.03951 0.04759 Eigenvalues --- 0.04892 0.05897 0.06009 0.06331 0.06882 Eigenvalues --- 0.07197 0.08646 0.10570 0.11228 0.13711 Eigenvalues --- 0.14034 0.14190 0.16347 0.31320 0.31589 Eigenvalues --- 0.34530 0.36668 0.38771 0.39024 0.39909 Eigenvalues --- 0.39985 0.40262 0.40311 0.40418 0.44395 Eigenvalues --- 0.48660 0.54399 Eigenvectors required to have negative eigenvalues: R6 R9 A31 A9 A25 1 -0.50125 0.39093 0.18364 0.17676 -0.17469 D24 A17 D34 D5 D44 1 -0.16142 -0.15974 0.15749 0.15572 0.15443 RFO step: Lambda0=1.179062784D-07 Lambda=-3.40920769D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00470056 RMS(Int)= 0.00001325 Iteration 2 RMS(Cart)= 0.00001557 RMS(Int)= 0.00000598 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000598 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03269 0.00012 0.00000 0.00036 0.00036 2.03306 R2 2.62349 0.00043 0.00000 0.00041 0.00041 2.62390 R3 2.62485 0.00054 0.00000 0.00124 0.00124 2.62610 R4 2.03336 -0.00005 0.00000 -0.00011 -0.00011 2.03325 R5 2.02999 -0.00004 0.00000 0.00006 0.00006 2.03005 R6 3.82617 0.00019 0.00000 -0.00145 -0.00144 3.82473 R7 2.03288 0.00023 0.00000 0.00041 0.00041 2.03329 R8 2.03061 0.00000 0.00000 -0.00009 -0.00009 2.03052 R9 3.82422 -0.00028 0.00000 -0.01011 -0.01012 3.81410 R10 4.53865 -0.00036 0.00000 -0.01702 -0.01702 4.52163 R11 4.53183 -0.00030 0.00000 -0.01046 -0.01046 4.52137 R12 4.81841 0.00000 0.00000 -0.00517 -0.00517 4.81324 R13 2.03289 0.00008 0.00000 0.00017 0.00017 2.03306 R14 2.62509 0.00042 0.00000 0.00110 0.00111 2.62620 R15 2.62333 0.00040 0.00000 0.00070 0.00070 2.62403 R16 2.03144 0.00073 0.00000 0.00234 0.00234 2.03378 R17 2.02925 0.00042 0.00000 0.00078 0.00078 2.03002 R18 2.03333 -0.00006 0.00000 -0.00008 -0.00008 2.03325 R19 2.02968 0.00011 0.00000 0.00022 0.00022 2.02990 A1 2.06476 -0.00022 0.00000 -0.00156 -0.00156 2.06320 A2 2.06229 -0.00001 0.00000 -0.00017 -0.00016 2.06213 A3 2.10267 0.00025 0.00000 0.00056 0.00055 2.10321 A4 2.07770 0.00003 0.00000 -0.00004 -0.00004 2.07766 A5 2.07507 0.00004 0.00000 0.00065 0.00065 2.07572 A6 1.77930 -0.00020 0.00000 -0.00287 -0.00289 1.77642 A7 1.98760 -0.00007 0.00000 -0.00092 -0.00092 1.98667 A8 1.75599 -0.00003 0.00000 -0.00176 -0.00176 1.75423 A9 1.67690 0.00025 0.00000 0.00544 0.00544 1.68234 A10 2.07722 0.00008 0.00000 -0.00085 -0.00085 2.07637 A11 2.07586 -0.00018 0.00000 -0.00302 -0.00302 2.07284 A12 1.77707 -0.00011 0.00000 0.00202 0.00201 1.77908 A13 1.57772 -0.00009 0.00000 0.00366 0.00366 1.58138 A14 1.98456 0.00012 0.00000 0.00223 0.00223 1.98680 A15 1.75399 0.00011 0.00000 0.00169 0.00170 1.75570 A16 1.49532 -0.00003 0.00000 -0.00223 -0.00223 1.49309 A17 2.14175 0.00013 0.00000 0.00122 0.00123 2.14297 A18 1.27104 0.00006 0.00000 0.00156 0.00156 1.27260 A19 2.06220 0.00001 0.00000 -0.00039 -0.00039 2.06181 A20 2.06318 0.00002 0.00000 -0.00036 -0.00037 2.06282 A21 2.10417 -0.00003 0.00000 -0.00031 -0.00032 2.10385 A22 1.77303 0.00022 0.00000 0.00488 0.00486 1.77790 A23 1.75270 -0.00002 0.00000 0.00376 0.00376 1.75646 A24 1.57341 0.00021 0.00000 0.00657 0.00656 1.57997 A25 2.14751 -0.00016 0.00000 -0.00407 -0.00406 2.14345 A26 2.07575 0.00014 0.00000 0.00080 0.00078 2.07654 A27 2.07561 -0.00010 0.00000 -0.00196 -0.00196 2.07365 A28 1.98699 -0.00005 0.00000 -0.00110 -0.00110 1.98589 A29 1.77765 -0.00005 0.00000 -0.00161 -0.00163 1.77602 A30 1.75574 -0.00008 0.00000 -0.00204 -0.00203 1.75371 A31 1.67892 0.00011 0.00000 0.00419 0.00420 1.68312 A32 2.07769 0.00001 0.00000 -0.00003 -0.00003 2.07766 A33 2.07484 0.00006 0.00000 0.00077 0.00077 2.07562 A34 1.98784 -0.00005 0.00000 -0.00097 -0.00097 1.98687 D1 -0.31065 0.00006 0.00000 -0.00381 -0.00381 -0.31446 D2 -2.87022 0.00009 0.00000 -0.00293 -0.00293 -2.87316 D3 1.59938 -0.00010 0.00000 -0.00788 -0.00788 1.59151 D4 -3.10058 0.00002 0.00000 -0.00005 -0.00005 -3.10062 D5 0.62304 0.00005 0.00000 0.00083 0.00083 0.62387 D6 -1.19054 -0.00014 0.00000 -0.00412 -0.00412 -1.19466 D7 0.31407 0.00005 0.00000 0.00368 0.00367 0.31774 D8 2.86764 0.00012 0.00000 0.00141 0.00142 2.86905 D9 -1.59186 -0.00004 0.00000 0.00063 0.00063 -1.59123 D10 -1.17425 0.00013 0.00000 0.00416 0.00416 -1.17009 D11 3.10448 0.00005 0.00000 -0.00035 -0.00036 3.10412 D12 -0.62514 0.00012 0.00000 -0.00262 -0.00262 -0.62776 D13 1.19855 -0.00005 0.00000 -0.00340 -0.00341 1.19514 D14 1.61616 0.00013 0.00000 0.00013 0.00013 1.61628 D15 0.95197 0.00012 0.00000 0.00838 0.00837 0.96034 D16 3.09785 0.00008 0.00000 0.00701 0.00701 3.10486 D17 -1.16471 0.00004 0.00000 0.00667 0.00666 -1.15805 D18 3.09854 0.00007 0.00000 0.00664 0.00664 3.10519 D19 -1.03876 0.00003 0.00000 0.00528 0.00528 -1.03348 D20 0.98187 -0.00001 0.00000 0.00493 0.00493 0.98680 D21 -1.16474 0.00005 0.00000 0.00673 0.00672 -1.15801 D22 0.98115 0.00001 0.00000 0.00536 0.00536 0.98651 D23 3.00177 -0.00003 0.00000 0.00502 0.00502 3.00679 D24 2.24623 -0.00003 0.00000 0.00072 0.00071 2.24695 D25 -1.45373 0.00004 0.00000 -0.00231 -0.00231 -1.45604 D26 0.30230 0.00016 0.00000 -0.00291 -0.00291 0.29939 D27 -0.96776 0.00030 0.00000 0.00952 0.00953 -0.95823 D28 -3.10880 0.00008 0.00000 0.00559 0.00558 -3.10322 D29 -3.11227 0.00021 0.00000 0.00909 0.00910 -3.10317 D30 1.02988 -0.00001 0.00000 0.00516 0.00515 1.03503 D31 -1.58795 -0.00005 0.00000 -0.00258 -0.00259 -1.59054 D32 -1.16916 0.00000 0.00000 -0.00022 -0.00022 -1.16938 D33 0.31316 0.00013 0.00000 0.00549 0.00549 0.31865 D34 2.86884 0.00009 0.00000 0.00098 0.00098 2.86982 D35 1.20162 -0.00005 0.00000 -0.00603 -0.00604 1.19558 D36 1.62041 0.00000 0.00000 -0.00366 -0.00367 1.61675 D37 3.10273 0.00012 0.00000 0.00205 0.00204 3.10478 D38 -0.62478 0.00009 0.00000 -0.00247 -0.00247 -0.62725 D39 1.59448 -0.00004 0.00000 -0.00407 -0.00408 1.59040 D40 -0.31416 0.00008 0.00000 -0.00051 -0.00051 -0.31468 D41 -2.87381 0.00008 0.00000 0.00021 0.00021 -2.87361 D42 -1.19490 -0.00004 0.00000 -0.00062 -0.00062 -1.19552 D43 -3.10354 0.00009 0.00000 0.00294 0.00294 -3.10060 D44 0.62000 0.00008 0.00000 0.00366 0.00366 0.62366 Item Value Threshold Converged? Maximum Force 0.000729 0.000450 NO RMS Force 0.000172 0.000300 YES Maximum Displacement 0.015901 0.001800 NO RMS Displacement 0.004700 0.001200 NO Predicted change in Energy=-1.701825D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.651622 0.080100 1.281260 2 1 0 0.885677 1.018830 1.751846 3 6 0 -0.648845 -0.396655 1.378444 4 1 0 -1.296904 0.004698 2.137791 5 1 0 -0.844088 -1.425969 1.140917 6 6 0 1.499301 -0.381478 0.281475 7 1 0 2.490630 0.030255 0.207585 8 1 0 1.433513 -1.411451 -0.017497 9 6 0 -0.651984 -0.080100 -1.280467 10 1 0 -0.885336 -1.019462 -1.750142 11 6 0 0.650426 0.395053 -1.376863 12 1 0 1.296992 -0.006617 -2.137709 13 1 0 0.844151 1.425587 -1.143486 14 6 0 -1.500297 0.383546 -0.283702 15 1 0 -2.491294 -0.028554 -0.207799 16 1 0 -1.433562 1.412219 0.018348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075847 0.000000 3 C 1.388508 2.120798 0.000000 4 H 2.129808 2.437432 1.075951 0.000000 5 H 2.127226 3.056528 1.074256 1.801557 0.000000 6 C 1.389671 2.121176 2.412074 3.378432 2.705749 7 H 2.130074 2.436780 3.377791 4.251090 3.756600 8 H 2.126699 3.055645 2.704567 3.755785 2.555309 9 C 2.878801 3.573089 2.677690 3.479597 2.776935 10 H 3.572209 4.422108 3.198729 4.041574 2.919790 11 C 2.676718 3.198947 3.147479 4.036987 3.448030 12 H 3.480428 4.043434 4.037542 5.000833 4.165115 13 H 2.779711 2.924059 3.451048 4.167711 4.024925 14 C 2.678048 3.199987 2.023960 2.459375 2.394681 15 H 3.479515 4.042420 2.458919 2.632388 2.546584 16 H 2.778035 2.922095 2.395343 2.547907 3.108529 6 7 8 9 10 6 C 0.000000 7 H 1.075973 0.000000 8 H 1.074503 1.801853 0.000000 9 C 2.675541 3.478865 2.777929 0.000000 10 H 3.197028 4.041256 2.921092 1.075848 0.000000 11 C 2.018335 2.455587 2.392605 1.389724 2.121026 12 H 2.456401 2.631832 2.547057 2.130439 2.436928 13 H 2.392743 2.546220 3.108695 2.127034 3.055719 14 C 3.146788 4.036543 3.449656 1.388575 2.120626 15 H 4.035938 4.999558 4.165661 2.129867 2.437175 16 H 3.447936 4.164723 4.024241 2.127157 3.056334 11 12 13 14 15 11 C 0.000000 12 H 1.076231 0.000000 13 H 1.074241 1.801320 0.000000 14 C 2.412622 3.378520 2.705829 0.000000 15 H 3.378840 4.251605 3.757024 1.075947 0.000000 16 H 2.706334 3.757339 2.556953 1.074177 1.801601 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 1.412545 0.005103 0.277967 2 1 0 1.803296 0.006848 1.280342 3 6 0 0.983450 -1.202146 -0.257179 4 1 0 1.309706 -2.120727 0.198275 5 1 0 0.828569 -1.274661 -1.317735 6 6 0 0.971249 1.209897 -0.255808 7 1 0 1.291834 2.130325 0.199994 8 1 0 0.819972 1.280633 -1.317255 9 6 0 -1.412041 -0.005814 -0.277995 10 1 0 -1.801586 -0.007343 -1.280841 11 6 0 -0.981161 1.202808 0.255775 12 1 0 -1.309365 2.120730 -0.200268 13 1 0 -0.830795 1.275842 1.316930 14 6 0 -0.973985 -1.209802 0.257411 15 1 0 -1.292591 -2.130842 -0.198483 16 1 0 -0.819383 -1.281085 1.318012 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905132 4.0326798 2.4713470 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 231.7498849562 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Optimizing the Chair\chair_ts_b.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000035 -0.000073 0.001931 Ang= -0.22 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) = -231.619325082 A.U. after 10 cycles NFock= 10 Conv=0.66D-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 -0.000402569 0.000272134 0.000214039 2 1 -0.000056110 0.000001908 0.000062740 3 6 0.000392540 -0.000070211 0.000589862 4 1 -0.000018535 0.000031055 -0.000008713 5 1 -0.000011177 0.000083606 -0.000125509 6 6 -0.000059172 -0.000127320 -0.000815196 7 1 0.000050156 -0.000066796 -0.000003961 8 1 0.000110361 0.000154798 -0.000081058 9 6 -0.000479303 -0.000207654 0.000125595 10 1 -0.000086794 0.000005136 -0.000029561 11 6 0.000612352 -0.000113038 0.000469935 12 1 -0.000096137 0.000030412 0.000132796 13 1 0.000064967 0.000049466 0.000060866 14 6 -0.000118384 0.000011240 -0.000721154 15 1 -0.000003677 -0.000019480 -0.000004746 16 1 0.000101482 -0.000035257 0.000134065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815196 RMS 0.000252576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000512525 RMS 0.000105051 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05572 0.00689 0.01113 0.01371 0.01428 Eigenvalues --- 0.01677 0.01835 0.02037 0.02337 0.02542 Eigenvalues --- 0.02678 0.03259 0.03589 0.03967 0.04815 Eigenvalues --- 0.04984 0.05907 0.06019 0.06349 0.06894 Eigenvalues --- 0.07187 0.08640 0.10574 0.11210 0.13688 Eigenvalues --- 0.14017 0.14217 0.16314 0.31342 0.31582 Eigenvalues --- 0.34548 0.36686 0.38770 0.39024 0.39908 Eigenvalues --- 0.39984 0.40261 0.40310 0.40418 0.44386 Eigenvalues --- 0.48658 0.54341 Eigenvectors required to have negative eigenvalues: R6 R9 A17 D24 D2 1 0.46924 -0.44448 0.16832 0.16596 -0.15966 A31 R10 D34 D38 A25 1 -0.15657 -0.15509 -0.14902 -0.14883 0.14570 RFO step: Lambda0=9.755545460D-06 Lambda=-3.93875469D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00140832 RMS(Int)= 0.00000308 Iteration 2 RMS(Cart)= 0.00000225 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00002 0.00000 -0.00001 -0.00001 2.03305 R2 2.62390 -0.00016 0.00000 0.00104 0.00104 2.62494 R3 2.62610 0.00051 0.00000 -0.00071 -0.00071 2.62539 R4 2.03325 0.00002 0.00000 -0.00004 -0.00004 2.03321 R5 2.03005 -0.00005 0.00000 -0.00003 -0.00003 2.03002 R6 3.82473 0.00034 0.00000 -0.00433 -0.00432 3.82041 R7 2.03329 0.00002 0.00000 0.00008 0.00008 2.03337 R8 2.03052 -0.00007 0.00000 -0.00024 -0.00024 2.03028 R9 3.81410 -0.00024 0.00000 0.00653 0.00653 3.82063 R10 4.52163 -0.00011 0.00000 0.00081 0.00081 4.52244 R11 4.52137 -0.00009 0.00000 -0.00021 -0.00021 4.52116 R12 4.81324 -0.00014 0.00000 -0.00117 -0.00117 4.81207 R13 2.03306 0.00003 0.00000 -0.00001 -0.00001 2.03305 R14 2.62620 0.00044 0.00000 -0.00082 -0.00082 2.62538 R15 2.62403 -0.00025 0.00000 0.00086 0.00086 2.62489 R16 2.03378 -0.00010 0.00000 -0.00050 -0.00050 2.03328 R17 2.03002 0.00007 0.00000 0.00004 0.00005 2.03007 R18 2.03325 0.00001 0.00000 -0.00004 -0.00004 2.03321 R19 2.02990 0.00001 0.00000 0.00006 0.00006 2.02996 A1 2.06320 -0.00005 0.00000 -0.00015 -0.00015 2.06304 A2 2.06213 0.00006 0.00000 0.00069 0.00069 2.06282 A3 2.10321 0.00000 0.00000 0.00014 0.00014 2.10335 A4 2.07766 -0.00001 0.00000 -0.00037 -0.00037 2.07729 A5 2.07572 0.00004 0.00000 -0.00138 -0.00139 2.07433 A6 1.77642 -0.00002 0.00000 0.00117 0.00117 1.77759 A7 1.98667 0.00003 0.00000 0.00009 0.00009 1.98676 A8 1.75423 0.00005 0.00000 0.00039 0.00039 1.75461 A9 1.68234 -0.00013 0.00000 0.00142 0.00142 1.68377 A10 2.07637 0.00001 0.00000 0.00088 0.00088 2.07724 A11 2.07284 0.00005 0.00000 0.00222 0.00222 2.07506 A12 1.77908 -0.00005 0.00000 -0.00180 -0.00180 1.77728 A13 1.58138 -0.00006 0.00000 -0.00232 -0.00232 1.57906 A14 1.98680 -0.00008 0.00000 -0.00044 -0.00044 1.98635 A15 1.75570 -0.00001 0.00000 0.00050 0.00050 1.75619 A16 1.49309 -0.00002 0.00000 0.00117 0.00117 1.49427 A17 2.14297 0.00012 0.00000 -0.00332 -0.00332 2.13965 A18 1.27260 -0.00007 0.00000 0.00272 0.00272 1.27532 A19 2.06181 0.00009 0.00000 0.00095 0.00095 2.06276 A20 2.06282 0.00000 0.00000 0.00010 0.00010 2.06292 A21 2.10385 -0.00008 0.00000 -0.00062 -0.00062 2.10323 A22 1.77790 0.00008 0.00000 -0.00081 -0.00081 1.77709 A23 1.75646 0.00000 0.00000 -0.00075 -0.00075 1.75571 A24 1.57997 0.00008 0.00000 -0.00120 -0.00120 1.57877 A25 2.14345 0.00002 0.00000 -0.00275 -0.00275 2.14070 A26 2.07654 -0.00005 0.00000 0.00053 0.00053 2.07707 A27 2.07365 -0.00001 0.00000 0.00123 0.00123 2.07488 A28 1.98589 -0.00001 0.00000 0.00076 0.00076 1.98665 A29 1.77602 0.00006 0.00000 0.00137 0.00137 1.77740 A30 1.75371 0.00006 0.00000 0.00057 0.00057 1.75428 A31 1.68312 -0.00020 0.00000 0.00110 0.00111 1.68423 A32 2.07766 -0.00004 0.00000 -0.00037 -0.00038 2.07729 A33 2.07562 0.00005 0.00000 -0.00136 -0.00136 2.07426 A34 1.98687 0.00003 0.00000 0.00003 0.00002 1.98689 D1 -0.31446 0.00007 0.00000 0.00094 0.00094 -0.31352 D2 -2.87316 -0.00004 0.00000 0.00398 0.00398 -2.86918 D3 1.59151 0.00012 0.00000 0.00204 0.00204 1.59354 D4 -3.10062 0.00003 0.00000 -0.00132 -0.00132 -3.10195 D5 0.62387 -0.00007 0.00000 0.00171 0.00171 0.62558 D6 -1.19466 0.00008 0.00000 -0.00023 -0.00023 -1.19488 D7 0.31774 0.00002 0.00000 -0.00216 -0.00216 0.31558 D8 2.86905 -0.00005 0.00000 0.00254 0.00254 2.87159 D9 -1.59123 0.00005 0.00000 -0.00194 -0.00194 -1.59318 D10 -1.17009 0.00007 0.00000 -0.00218 -0.00218 -1.17227 D11 3.10412 0.00003 0.00000 -0.00006 -0.00006 3.10405 D12 -0.62776 -0.00003 0.00000 0.00463 0.00464 -0.62312 D13 1.19514 0.00007 0.00000 0.00015 0.00015 1.19529 D14 1.61628 0.00009 0.00000 -0.00009 -0.00009 1.61620 D15 0.96034 0.00001 0.00000 -0.00118 -0.00118 0.95916 D16 3.10486 0.00002 0.00000 -0.00089 -0.00089 3.10397 D17 -1.15805 0.00001 0.00000 -0.00046 -0.00046 -1.15850 D18 3.10519 0.00002 0.00000 -0.00102 -0.00102 3.10417 D19 -1.03348 0.00002 0.00000 -0.00073 -0.00073 -1.03421 D20 0.98680 0.00001 0.00000 -0.00029 -0.00029 0.98651 D21 -1.15801 0.00002 0.00000 -0.00047 -0.00047 -1.15849 D22 0.98651 0.00002 0.00000 -0.00018 -0.00018 0.98633 D23 3.00679 0.00002 0.00000 0.00025 0.00025 3.00704 D24 2.24695 0.00001 0.00000 -0.00362 -0.00362 2.24333 D25 -1.45604 -0.00003 0.00000 0.00122 0.00122 -1.45483 D26 0.29939 -0.00004 0.00000 0.00055 0.00055 0.29994 D27 -0.95823 -0.00005 0.00000 -0.00174 -0.00174 -0.95998 D28 -3.10322 -0.00002 0.00000 -0.00175 -0.00175 -3.10497 D29 -3.10317 -0.00004 0.00000 -0.00223 -0.00223 -3.10541 D30 1.03503 -0.00001 0.00000 -0.00224 -0.00224 1.03279 D31 -1.59054 0.00004 0.00000 -0.00113 -0.00113 -1.59167 D32 -1.16938 0.00003 0.00000 -0.00118 -0.00118 -1.17055 D33 0.31865 0.00006 0.00000 -0.00235 -0.00235 0.31630 D34 2.86982 -0.00006 0.00000 0.00249 0.00249 2.87231 D35 1.19558 0.00006 0.00000 0.00026 0.00026 1.19585 D36 1.61675 0.00005 0.00000 0.00022 0.00021 1.61696 D37 3.10478 0.00009 0.00000 -0.00096 -0.00096 3.10382 D38 -0.62725 -0.00003 0.00000 0.00388 0.00388 -0.62336 D39 1.59040 0.00015 0.00000 0.00164 0.00164 1.59205 D40 -0.31468 0.00005 0.00000 0.00020 0.00020 -0.31448 D41 -2.87361 -0.00003 0.00000 0.00334 0.00334 -2.87027 D42 -1.19552 0.00011 0.00000 0.00008 0.00008 -1.19544 D43 -3.10060 0.00002 0.00000 -0.00136 -0.00136 -3.10196 D44 0.62366 -0.00007 0.00000 0.00178 0.00178 0.62543 Item Value Threshold Converged? Maximum Force 0.000513 0.000450 NO RMS Force 0.000105 0.000300 YES Maximum Displacement 0.004705 0.001800 NO RMS Displacement 0.001408 0.001200 NO Predicted change in Energy= 2.909225D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.652015 0.080655 1.281152 2 1 0 0.886738 1.018722 1.752717 3 6 0 -0.649395 -0.395227 1.377871 4 1 0 -1.297083 0.006811 2.137142 5 1 0 -0.843493 -1.425261 1.142598 6 6 0 1.500066 -0.382444 0.282905 7 1 0 2.491924 0.028062 0.208678 8 1 0 1.432663 -1.411157 -0.019569 9 6 0 -0.652030 -0.080766 -1.281034 10 1 0 -0.885664 -1.019574 -1.751670 11 6 0 0.649323 0.395934 -1.377816 12 1 0 1.296618 -0.004887 -2.138114 13 1 0 0.843703 1.425584 -1.140996 14 6 0 -1.500163 0.382172 -0.283153 15 1 0 -2.491064 -0.030156 -0.207527 16 1 0 -1.434159 1.411532 0.016816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075844 0.000000 3 C 1.389059 2.121195 0.000000 4 H 2.130059 2.437380 1.075931 0.000000 5 H 2.126858 3.055978 1.074243 1.801580 0.000000 6 C 1.389298 2.121269 2.412322 3.378425 2.705331 7 H 2.130312 2.437639 3.378471 4.251587 3.756243 8 H 2.127625 3.056689 2.705535 3.756801 2.555723 9 C 2.879476 3.574959 2.677437 3.479610 2.778186 10 H 3.573929 4.424567 3.199946 4.042968 2.922867 11 C 2.677596 3.200699 3.147446 4.036687 3.449311 12 H 3.480548 4.044051 4.037510 5.000524 4.166608 13 H 2.777117 2.922493 3.448098 4.164380 4.023525 14 C 2.677654 3.201134 2.021672 2.457634 2.393908 15 H 3.479567 4.043792 2.457338 2.631431 2.546300 16 H 2.778831 2.924759 2.394307 2.547119 3.108644 6 7 8 9 10 6 C 0.000000 7 H 1.076014 0.000000 8 H 1.074377 1.801522 0.000000 9 C 2.677393 3.480737 2.776181 0.000000 10 H 3.199553 4.043341 2.920300 1.075845 0.000000 11 C 2.021789 2.459161 2.392496 1.389291 2.121229 12 H 2.458714 2.633871 2.546436 2.130159 2.437475 13 H 2.393171 2.547806 3.106698 2.127421 3.056539 14 C 3.147449 4.037827 3.447750 1.389031 2.121095 15 H 4.036552 5.000678 4.163908 2.130029 2.437341 16 H 3.449468 4.167124 4.023377 2.126756 3.055922 11 12 13 14 15 11 C 0.000000 12 H 1.075966 0.000000 13 H 1.074265 1.801562 0.000000 14 C 2.412212 3.378266 2.705237 0.000000 15 H 3.378337 4.251393 3.756489 1.075927 0.000000 16 H 2.705057 3.755943 2.555265 1.074206 1.801622 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 1.412727 -0.000074 0.277888 2 1 0 1.805206 0.000194 1.279587 3 6 0 0.977658 -1.206199 -0.256398 4 1 0 1.300496 -2.125730 0.199523 5 1 0 0.824601 -1.278024 -1.317253 6 6 0 0.977686 1.206123 -0.256879 7 1 0 1.302229 2.125856 0.197618 8 1 0 0.822204 1.277698 -1.317534 9 6 0 -1.412572 0.000033 -0.278050 10 1 0 -1.803638 0.000311 -1.280303 11 6 0 -0.977698 1.206142 0.257036 12 1 0 -1.301786 2.125796 -0.197832 13 1 0 -0.823095 1.277513 1.317720 14 6 0 -0.977868 -1.206070 0.256509 15 1 0 -1.300496 -2.125596 -0.199564 16 1 0 -0.825316 -1.277751 1.317409 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908179 4.0307685 2.4707011 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 231.7315736227 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Optimizing the Chair\chair_ts_b.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000039 -0.000126 0.001974 Ang= -0.23 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) = -231.619321461 A.U. after 9 cycles NFock= 9 Conv=0.58D-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 0.000195345 0.000028120 -0.000042858 2 1 -0.000012132 0.000024839 -0.000037117 3 6 -0.000087414 0.000027358 -0.000060731 4 1 -0.000001109 -0.000011531 0.000056176 5 1 -0.000094313 0.000040075 -0.000088831 6 6 -0.000068945 -0.000092776 -0.000081793 7 1 -0.000047913 0.000045036 -0.000045200 8 1 0.000006127 0.000084571 0.000093234 9 6 0.000169034 -0.000048596 -0.000097243 10 1 0.000007188 -0.000006314 -0.000007612 11 6 -0.000028661 0.000004194 0.000075210 12 1 0.000041524 -0.000026466 0.000034654 13 1 -0.000017737 -0.000017473 -0.000022076 14 6 -0.000023097 -0.000056424 0.000104199 15 1 -0.000051414 0.000021885 -0.000030545 16 1 0.000013516 -0.000016498 0.000150532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000195345 RMS 0.000066537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000158331 RMS 0.000042040 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06061 0.00657 0.01095 0.01328 0.01422 Eigenvalues --- 0.01635 0.01944 0.02046 0.02299 0.02500 Eigenvalues --- 0.02924 0.03264 0.03564 0.04042 0.04822 Eigenvalues --- 0.05288 0.05894 0.06033 0.06348 0.06898 Eigenvalues --- 0.07174 0.08634 0.10612 0.11752 0.13694 Eigenvalues --- 0.14028 0.14218 0.16319 0.31374 0.31965 Eigenvalues --- 0.34584 0.36704 0.38770 0.39024 0.39907 Eigenvalues --- 0.39990 0.40262 0.40319 0.40428 0.44389 Eigenvalues --- 0.48658 0.54319 Eigenvectors required to have negative eigenvalues: R6 R9 D24 A17 R15 1 0.51765 -0.41613 0.15642 0.15268 -0.15059 R3 R14 R2 A25 D34 1 0.14984 0.14709 -0.14679 0.14537 -0.13716 RFO step: Lambda0=1.396646255D-08 Lambda=-1.76415440D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00076499 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03305 0.00000 0.00000 0.00000 0.00000 2.03305 R2 2.62494 0.00014 0.00000 0.00035 0.00035 2.62529 R3 2.62539 -0.00007 0.00000 -0.00024 -0.00024 2.62515 R4 2.03321 0.00004 0.00000 0.00010 0.00010 2.03331 R5 2.03002 0.00000 0.00000 -0.00005 -0.00005 2.02998 R6 3.82041 -0.00014 0.00000 -0.00108 -0.00108 3.81933 R7 2.03337 -0.00002 0.00000 -0.00006 -0.00006 2.03331 R8 2.03028 -0.00008 0.00000 -0.00026 -0.00026 2.03001 R9 3.82063 -0.00007 0.00000 -0.00134 -0.00134 3.81928 R10 4.52244 -0.00003 0.00000 -0.00096 -0.00096 4.52148 R11 4.52116 -0.00003 0.00000 -0.00051 -0.00051 4.52065 R12 4.81207 -0.00001 0.00000 -0.00205 -0.00205 4.81001 R13 2.03305 0.00001 0.00000 0.00000 0.00000 2.03306 R14 2.62538 -0.00006 0.00000 -0.00022 -0.00022 2.62516 R15 2.62489 0.00016 0.00000 0.00041 0.00041 2.62530 R16 2.03328 0.00001 0.00000 0.00007 0.00007 2.03335 R17 2.03007 -0.00002 0.00000 -0.00012 -0.00012 2.02995 R18 2.03321 0.00004 0.00000 0.00011 0.00011 2.03332 R19 2.02996 0.00003 0.00000 -0.00001 -0.00001 2.02995 A1 2.06304 -0.00002 0.00000 -0.00026 -0.00026 2.06278 A2 2.06282 0.00001 0.00000 0.00023 0.00023 2.06305 A3 2.10335 0.00000 0.00000 -0.00001 -0.00001 2.10333 A4 2.07729 0.00000 0.00000 -0.00036 -0.00036 2.07693 A5 2.07433 0.00004 0.00000 0.00079 0.00079 2.07513 A6 1.77759 -0.00001 0.00000 -0.00025 -0.00025 1.77734 A7 1.98676 -0.00001 0.00000 -0.00034 -0.00034 1.98642 A8 1.75461 0.00001 0.00000 0.00070 0.00070 1.75532 A9 1.68377 -0.00006 0.00000 -0.00059 -0.00059 1.68318 A10 2.07724 -0.00001 0.00000 0.00025 0.00025 2.07749 A11 2.07506 -0.00003 0.00000 -0.00028 -0.00028 2.07477 A12 1.77728 0.00000 0.00000 0.00005 0.00005 1.77733 A13 1.57906 -0.00001 0.00000 0.00021 0.00021 1.57927 A14 1.98635 0.00002 0.00000 0.00033 0.00033 1.98668 A15 1.75619 -0.00003 0.00000 -0.00106 -0.00106 1.75513 A16 1.49427 -0.00002 0.00000 -0.00124 -0.00124 1.49303 A17 2.13965 0.00005 0.00000 0.00053 0.00053 2.14018 A18 1.27532 -0.00003 0.00000 -0.00032 -0.00032 1.27500 A19 2.06276 0.00002 0.00000 0.00026 0.00026 2.06302 A20 2.06292 -0.00001 0.00000 -0.00024 -0.00024 2.06268 A21 2.10323 -0.00001 0.00000 0.00009 0.00009 2.10332 A22 1.77709 0.00001 0.00000 0.00032 0.00032 1.77741 A23 1.75571 -0.00002 0.00000 -0.00083 -0.00083 1.75488 A24 1.57877 0.00001 0.00000 0.00047 0.00047 1.57925 A25 2.14070 0.00001 0.00000 0.00012 0.00012 2.14082 A26 2.07707 0.00000 0.00000 0.00031 0.00031 2.07738 A27 2.07488 -0.00001 0.00000 -0.00019 -0.00019 2.07469 A28 1.98665 0.00001 0.00000 0.00005 0.00005 1.98670 A29 1.77740 -0.00001 0.00000 -0.00013 -0.00013 1.77726 A30 1.75428 0.00003 0.00000 0.00100 0.00100 1.75528 A31 1.68423 -0.00008 0.00000 -0.00100 -0.00100 1.68323 A32 2.07729 0.00001 0.00000 -0.00038 -0.00038 2.07691 A33 2.07426 0.00005 0.00000 0.00096 0.00096 2.07521 A34 1.98689 -0.00002 0.00000 -0.00050 -0.00050 1.98639 D1 -0.31352 -0.00004 0.00000 -0.00119 -0.00119 -0.31471 D2 -2.86918 -0.00009 0.00000 -0.00124 -0.00124 -2.87042 D3 1.59354 -0.00003 0.00000 -0.00066 -0.00066 1.59289 D4 -3.10195 -0.00004 0.00000 -0.00107 -0.00107 -3.10302 D5 0.62558 -0.00009 0.00000 -0.00112 -0.00112 0.62446 D6 -1.19488 -0.00002 0.00000 -0.00054 -0.00054 -1.19542 D7 0.31558 -0.00003 0.00000 -0.00095 -0.00095 0.31463 D8 2.87159 -0.00004 0.00000 -0.00031 -0.00031 2.87128 D9 -1.59318 0.00001 0.00000 0.00021 0.00021 -1.59297 D10 -1.17227 0.00000 0.00000 0.00036 0.00036 -1.17191 D11 3.10405 -0.00004 0.00000 -0.00116 -0.00116 3.10289 D12 -0.62312 -0.00005 0.00000 -0.00052 -0.00052 -0.62365 D13 1.19529 0.00000 0.00000 -0.00001 -0.00001 1.19529 D14 1.61620 -0.00001 0.00000 0.00015 0.00015 1.61635 D15 0.95916 -0.00001 0.00000 0.00046 0.00046 0.95961 D16 3.10397 0.00000 0.00000 0.00037 0.00037 3.10434 D17 -1.15850 -0.00003 0.00000 -0.00020 -0.00020 -1.15870 D18 3.10417 -0.00001 0.00000 0.00023 0.00023 3.10440 D19 -1.03421 0.00001 0.00000 0.00014 0.00014 -1.03406 D20 0.98651 -0.00003 0.00000 -0.00043 -0.00043 0.98608 D21 -1.15849 -0.00003 0.00000 -0.00013 -0.00013 -1.15861 D22 0.98633 -0.00002 0.00000 -0.00022 -0.00022 0.98611 D23 3.00704 -0.00005 0.00000 -0.00079 -0.00079 3.00625 D24 2.24333 0.00004 0.00000 0.00049 0.00049 2.24382 D25 -1.45483 0.00002 0.00000 0.00108 0.00108 -1.45374 D26 0.29994 0.00003 0.00000 -0.00001 -0.00001 0.29993 D27 -0.95998 -0.00002 0.00000 0.00054 0.00054 -0.95944 D28 -3.10497 -0.00002 0.00000 0.00039 0.00039 -3.10457 D29 -3.10541 0.00000 0.00000 0.00065 0.00065 -3.10476 D30 1.03279 0.00000 0.00000 0.00050 0.00050 1.03329 D31 -1.59167 -0.00001 0.00000 -0.00081 -0.00081 -1.59247 D32 -1.17055 -0.00004 0.00000 -0.00076 -0.00076 -1.17131 D33 0.31630 -0.00003 0.00000 -0.00148 -0.00148 0.31483 D34 2.87231 -0.00004 0.00000 -0.00116 -0.00116 2.87115 D35 1.19585 -0.00001 0.00000 -0.00052 -0.00052 1.19532 D36 1.61696 -0.00003 0.00000 -0.00047 -0.00047 1.61649 D37 3.10382 -0.00003 0.00000 -0.00119 -0.00119 3.10263 D38 -0.62336 -0.00004 0.00000 -0.00087 -0.00087 -0.62424 D39 1.59205 0.00000 0.00000 0.00044 0.00044 1.59249 D40 -0.31448 -0.00003 0.00000 -0.00053 -0.00053 -0.31500 D41 -2.87027 -0.00009 0.00000 -0.00050 -0.00050 -2.87077 D42 -1.19544 -0.00001 0.00000 0.00006 0.00006 -1.19538 D43 -3.10196 -0.00004 0.00000 -0.00091 -0.00091 -3.10287 D44 0.62543 -0.00009 0.00000 -0.00088 -0.00088 0.62455 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.003485 0.001800 NO RMS Displacement 0.000765 0.001200 YES Predicted change in Energy=-8.750796D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.651963 0.080847 1.280793 2 1 0 0.886090 1.019134 1.752218 3 6 0 -0.649482 -0.395468 1.377536 4 1 0 -1.296760 0.006035 2.137515 5 1 0 -0.844257 -1.425194 1.141585 6 6 0 1.500107 -0.382123 0.282744 7 1 0 2.491495 0.029264 0.207608 8 1 0 1.433133 -1.410937 -0.018986 9 6 0 -0.651840 -0.080792 -1.280855 10 1 0 -0.886159 -1.019293 -1.751769 11 6 0 0.649571 0.395416 -1.377612 12 1 0 1.297301 -0.006127 -2.137208 13 1 0 0.843984 1.425134 -1.141395 14 6 0 -1.499990 0.382292 -0.282757 15 1 0 -2.491287 -0.029407 -0.208076 16 1 0 -1.433869 1.411217 0.018660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075843 0.000000 3 C 1.389242 2.121194 0.000000 4 H 2.130045 2.437141 1.075984 0.000000 5 H 2.127489 3.056421 1.074219 1.801403 0.000000 6 C 1.389169 2.121295 2.412360 3.378359 2.705854 7 H 2.130321 2.437825 3.378590 4.251584 3.756994 8 H 2.127222 3.056414 2.705317 3.756411 2.556097 9 C 2.878901 3.574157 2.676952 3.479758 2.777167 10 H 3.573871 4.424248 3.199644 4.043070 2.921986 11 C 2.676952 3.200125 3.147043 4.036823 3.448549 12 H 3.479476 4.043252 4.036704 5.000256 4.165394 13 H 2.776864 2.922260 3.448195 4.165079 4.023248 14 C 2.677023 3.200010 2.021100 2.457760 2.392852 15 H 3.479785 4.043373 2.457725 2.632480 2.546078 16 H 2.777329 2.922526 2.392889 2.546151 3.107061 6 7 8 9 10 6 C 0.000000 7 H 1.075981 0.000000 8 H 1.074237 1.801570 0.000000 9 C 2.677036 3.479683 2.776456 0.000000 10 H 3.199921 4.043164 2.921478 1.075847 0.000000 11 C 2.021078 2.457575 2.392225 1.389175 2.121288 12 H 2.457370 2.631637 2.545350 2.130274 2.437738 13 H 2.392665 2.546087 3.106477 2.127147 3.056334 14 C 3.147174 4.036959 3.447964 1.389247 2.121138 15 H 4.036897 5.000436 4.164787 2.130037 2.437067 16 H 3.448771 4.165811 4.023141 2.127533 3.056432 11 12 13 14 15 11 C 0.000000 12 H 1.076001 0.000000 13 H 1.074204 1.801568 0.000000 14 C 2.412363 3.378564 2.705364 0.000000 15 H 3.378354 4.251528 3.756436 1.075985 0.000000 16 H 2.705947 3.757116 2.556274 1.074202 1.801372 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 1.412382 -0.000707 0.277829 2 1 0 1.804591 -0.001113 1.279633 3 6 0 0.976704 -1.206656 -0.256834 4 1 0 1.300042 -2.126312 0.198608 5 1 0 0.822504 -1.278684 -1.317485 6 6 0 0.978051 1.205704 -0.256699 7 1 0 1.301982 2.125271 0.198493 8 1 0 0.823306 1.277412 -1.317310 9 6 0 -1.412388 0.000766 -0.277813 10 1 0 -1.804202 0.000767 -1.279776 11 6 0 -0.976722 1.206691 0.256742 12 1 0 -1.299513 2.126575 -0.198666 13 1 0 -0.822449 1.278276 1.317397 14 6 0 -0.978031 -1.205671 0.256835 15 1 0 -1.302279 -2.124952 -0.198718 16 1 0 -0.823963 -1.277997 1.317467 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905104 4.0327377 2.4712976 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 231.7490601277 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Optimizing the Chair\chair_ts_b.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 -0.000065 0.000245 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322288 A.U. after 9 cycles NFock= 9 Conv=0.42D-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 0.000051757 -0.000056342 0.000086278 2 1 0.000001460 0.000014634 -0.000029130 3 6 -0.000059137 0.000083078 -0.000037610 4 1 -0.000011999 0.000005635 -0.000001052 5 1 0.000022104 -0.000006687 -0.000028915 6 6 -0.000053614 0.000000150 -0.000067930 7 1 -0.000006119 0.000004982 0.000022326 8 1 0.000024869 -0.000003025 0.000024871 9 6 -0.000031133 0.000036099 -0.000059929 10 1 0.000021998 -0.000008416 0.000005227 11 6 0.000017674 -0.000018859 0.000018592 12 1 -0.000027798 0.000010785 -0.000005633 13 1 0.000020283 0.000018405 -0.000000693 14 6 -0.000007850 -0.000095323 0.000065203 15 1 -0.000006441 -0.000005964 0.000010475 16 1 0.000043947 0.000020848 -0.000002078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095323 RMS 0.000035970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067695 RMS 0.000013821 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06325 0.00256 0.01119 0.01182 0.01430 Eigenvalues --- 0.01676 0.01933 0.02044 0.02300 0.02524 Eigenvalues --- 0.02946 0.03273 0.03710 0.04033 0.04844 Eigenvalues --- 0.05759 0.05964 0.06328 0.06375 0.06981 Eigenvalues --- 0.07161 0.08687 0.10525 0.11104 0.13761 Eigenvalues --- 0.14029 0.14207 0.16324 0.31341 0.32009 Eigenvalues --- 0.34579 0.36699 0.38770 0.39023 0.39902 Eigenvalues --- 0.39995 0.40262 0.40316 0.40412 0.44390 Eigenvalues --- 0.48659 0.54289 Eigenvectors required to have negative eigenvalues: R6 R9 R15 R2 R3 1 0.54737 -0.40014 -0.15492 -0.15090 0.15013 D24 A25 R14 A17 D37 1 0.14928 0.14746 0.14723 0.14408 0.13454 RFO step: Lambda0=9.429693658D-09 Lambda=-5.03650561D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00076752 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03305 0.00000 0.00000 -0.00001 -0.00001 2.03304 R2 2.62529 0.00001 0.00000 0.00002 0.00002 2.62531 R3 2.62515 0.00000 0.00000 0.00024 0.00024 2.62539 R4 2.03331 0.00001 0.00000 0.00002 0.00002 2.03334 R5 2.02998 0.00001 0.00000 0.00001 0.00001 2.02999 R6 3.81933 -0.00007 0.00000 -0.00169 -0.00169 3.81764 R7 2.03331 -0.00001 0.00000 0.00002 0.00002 2.03333 R8 2.03001 -0.00001 0.00000 -0.00007 -0.00007 2.02995 R9 3.81928 0.00000 0.00000 -0.00149 -0.00149 3.81779 R10 4.52148 0.00000 0.00000 -0.00206 -0.00206 4.51942 R11 4.52065 0.00000 0.00000 -0.00128 -0.00128 4.51937 R12 4.81001 0.00001 0.00000 -0.00301 -0.00301 4.80700 R13 2.03306 0.00000 0.00000 -0.00001 -0.00001 2.03305 R14 2.62516 0.00001 0.00000 0.00022 0.00022 2.62538 R15 2.62530 0.00001 0.00000 -0.00001 -0.00001 2.62528 R16 2.03335 -0.00002 0.00000 -0.00008 -0.00008 2.03327 R17 2.02995 0.00002 0.00000 0.00007 0.00007 2.03003 R18 2.03332 0.00001 0.00000 0.00002 0.00002 2.03334 R19 2.02995 0.00002 0.00000 0.00007 0.00007 2.03001 A1 2.06278 0.00002 0.00000 0.00015 0.00015 2.06293 A2 2.06305 -0.00001 0.00000 -0.00035 -0.00035 2.06270 A3 2.10333 -0.00001 0.00000 -0.00034 -0.00035 2.10299 A4 2.07693 0.00001 0.00000 0.00029 0.00029 2.07722 A5 2.07513 -0.00002 0.00000 -0.00076 -0.00076 2.07436 A6 1.77734 0.00002 0.00000 0.00035 0.00035 1.77769 A7 1.98642 0.00001 0.00000 0.00014 0.00014 1.98655 A8 1.75532 -0.00001 0.00000 0.00004 0.00004 1.75536 A9 1.68318 -0.00002 0.00000 0.00019 0.00019 1.68337 A10 2.07749 -0.00002 0.00000 -0.00058 -0.00058 2.07691 A11 2.07477 0.00002 0.00000 0.00053 0.00053 2.07530 A12 1.77733 0.00000 0.00000 0.00063 0.00063 1.77796 A13 1.57927 0.00000 0.00000 0.00095 0.00095 1.58022 A14 1.98668 0.00000 0.00000 -0.00020 -0.00020 1.98649 A15 1.75513 0.00001 0.00000 -0.00025 -0.00025 1.75488 A16 1.49303 0.00000 0.00000 -0.00102 -0.00102 1.49201 A17 2.14018 0.00001 0.00000 0.00018 0.00018 2.14036 A18 1.27500 0.00000 0.00000 0.00048 0.00048 1.27547 A19 2.06302 -0.00001 0.00000 -0.00015 -0.00015 2.06287 A20 2.06268 0.00002 0.00000 0.00031 0.00031 2.06299 A21 2.10332 -0.00001 0.00000 -0.00035 -0.00035 2.10298 A22 1.77741 -0.00001 0.00000 0.00073 0.00073 1.77814 A23 1.75488 0.00001 0.00000 -0.00024 -0.00024 1.75464 A24 1.57925 -0.00001 0.00000 0.00120 0.00120 1.58045 A25 2.14082 -0.00001 0.00000 -0.00047 -0.00047 2.14035 A26 2.07738 -0.00002 0.00000 -0.00047 -0.00047 2.07691 A27 2.07469 0.00002 0.00000 0.00043 0.00043 2.07512 A28 1.98670 0.00000 0.00000 0.00000 0.00001 1.98670 A29 1.77726 0.00002 0.00000 0.00058 0.00058 1.77784 A30 1.75528 -0.00001 0.00000 0.00026 0.00026 1.75554 A31 1.68323 -0.00002 0.00000 0.00002 0.00002 1.68325 A32 2.07691 0.00001 0.00000 0.00029 0.00029 2.07720 A33 2.07521 -0.00002 0.00000 -0.00089 -0.00089 2.07433 A34 1.98639 0.00002 0.00000 0.00010 0.00010 1.98648 D1 -0.31471 -0.00001 0.00000 -0.00164 -0.00164 -0.31635 D2 -2.87042 -0.00002 0.00000 -0.00106 -0.00106 -2.87147 D3 1.59289 0.00000 0.00000 -0.00124 -0.00124 1.59165 D4 -3.10302 0.00002 0.00000 0.00016 0.00016 -3.10286 D5 0.62446 0.00001 0.00000 0.00074 0.00074 0.62520 D6 -1.19542 0.00003 0.00000 0.00056 0.00056 -1.19486 D7 0.31463 0.00001 0.00000 0.00048 0.00047 0.31511 D8 2.87128 0.00000 0.00000 -0.00004 -0.00004 2.87124 D9 -1.59297 0.00001 0.00000 0.00060 0.00060 -1.59236 D10 -1.17191 0.00001 0.00000 0.00109 0.00109 -1.17082 D11 3.10289 -0.00001 0.00000 -0.00122 -0.00122 3.10167 D12 -0.62365 -0.00002 0.00000 -0.00174 -0.00174 -0.62539 D13 1.19529 -0.00001 0.00000 -0.00109 -0.00109 1.19420 D14 1.61635 -0.00001 0.00000 -0.00060 -0.00060 1.61574 D15 0.95961 -0.00002 0.00000 0.00057 0.00057 0.96019 D16 3.10434 -0.00001 0.00000 0.00119 0.00119 3.10553 D17 -1.15870 0.00000 0.00000 0.00135 0.00135 -1.15735 D18 3.10440 -0.00001 0.00000 0.00103 0.00103 3.10542 D19 -1.03406 0.00001 0.00000 0.00164 0.00164 -1.03242 D20 0.98608 0.00002 0.00000 0.00181 0.00181 0.98789 D21 -1.15861 0.00000 0.00000 0.00123 0.00123 -1.15739 D22 0.98611 0.00001 0.00000 0.00184 0.00184 0.98795 D23 3.00625 0.00002 0.00000 0.00201 0.00201 3.00826 D24 2.24382 0.00000 0.00000 0.00065 0.00065 2.24447 D25 -1.45374 -0.00002 0.00000 0.00002 0.00002 -1.45372 D26 0.29993 -0.00002 0.00000 -0.00136 -0.00136 0.29857 D27 -0.95944 -0.00002 0.00000 0.00074 0.00074 -0.95870 D28 -3.10457 -0.00001 0.00000 0.00107 0.00107 -3.10350 D29 -3.10476 0.00000 0.00000 0.00123 0.00123 -3.10353 D30 1.03329 0.00001 0.00000 0.00157 0.00157 1.03486 D31 -1.59247 0.00000 0.00000 -0.00086 -0.00086 -1.59333 D32 -1.17131 0.00000 0.00000 -0.00046 -0.00046 -1.17177 D33 0.31483 0.00001 0.00000 -0.00087 -0.00087 0.31396 D34 2.87115 0.00000 0.00000 -0.00093 -0.00093 2.87022 D35 1.19532 -0.00001 0.00000 -0.00141 -0.00141 1.19392 D36 1.61649 -0.00001 0.00000 -0.00101 -0.00101 1.61548 D37 3.10263 0.00000 0.00000 -0.00142 -0.00142 3.10121 D38 -0.62424 -0.00001 0.00000 -0.00148 -0.00148 -0.62571 D39 1.59249 0.00000 0.00000 0.00017 0.00017 1.59266 D40 -0.31500 -0.00001 0.00000 -0.00065 -0.00065 -0.31566 D41 -2.87077 -0.00001 0.00000 0.00024 0.00024 -2.87053 D42 -1.19538 0.00002 0.00000 0.00081 0.00081 -1.19457 D43 -3.10287 0.00001 0.00000 -0.00001 -0.00001 -3.10288 D44 0.62455 0.00000 0.00000 0.00088 0.00088 0.62543 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002800 0.001800 NO RMS Displacement 0.000767 0.001200 YES Predicted change in Energy=-2.471482D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.651805 0.080772 1.281193 2 1 0 0.885621 1.019422 1.752041 3 6 0 -0.649699 -0.395564 1.377213 4 1 0 -1.297405 0.005207 2.137231 5 1 0 -0.843570 -1.425354 1.140778 6 6 0 1.499875 -0.381662 0.282656 7 1 0 2.490870 0.030711 0.207599 8 1 0 1.434149 -1.410500 -0.019137 9 6 0 -0.652289 -0.080715 -1.280974 10 1 0 -0.886927 -1.018869 -1.752410 11 6 0 0.649521 0.394821 -1.377328 12 1 0 1.296978 -0.007608 -2.136627 13 1 0 0.844811 1.424507 -1.141520 14 6 0 -1.499752 0.382200 -0.282222 15 1 0 -2.491441 -0.028552 -0.207367 16 1 0 -1.432547 1.411184 0.018875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075840 0.000000 3 C 1.389255 2.121295 0.000000 4 H 2.130243 2.437747 1.075997 0.000000 5 H 2.127036 3.056252 1.074223 1.801497 0.000000 6 C 1.389296 2.121188 2.412243 3.378446 2.705070 7 H 2.130087 2.437145 3.378296 4.251489 3.756254 8 H 2.127630 3.056546 2.705976 3.757065 2.556096 9 C 2.879485 3.574164 2.676769 3.479609 2.776603 10 H 3.574864 4.424674 3.199895 4.043084 2.921925 11 C 2.677006 3.199815 3.146454 4.036638 3.447203 12 H 3.479303 4.042987 4.035732 4.999685 4.163332 13 H 2.777123 2.922063 3.448222 4.165779 4.022589 14 C 2.676625 3.199107 2.020205 2.456994 2.392228 15 H 3.479621 4.042534 2.457154 2.631350 2.546376 16 H 2.776323 2.920830 2.392127 2.546069 3.106688 6 7 8 9 10 6 C 0.000000 7 H 1.075991 0.000000 8 H 1.074201 1.801433 0.000000 9 C 2.677184 3.479614 2.777370 0.000000 10 H 3.200680 4.043856 2.923184 1.075844 0.000000 11 C 2.020290 2.456651 2.391549 1.389290 2.121292 12 H 2.456422 2.631015 2.543755 2.130054 2.437153 13 H 2.391575 2.544072 3.105532 2.127546 3.056500 14 C 3.146480 4.035906 3.448298 1.389241 2.121321 15 H 4.036758 4.999914 4.165990 2.130220 2.437694 16 H 3.447169 4.163475 4.022598 2.127011 3.056193 11 12 13 14 15 11 C 0.000000 12 H 1.075958 0.000000 13 H 1.074243 1.801568 0.000000 14 C 2.412217 3.378235 2.705878 0.000000 15 H 3.378416 4.251424 3.756941 1.075997 0.000000 16 H 2.705067 3.756258 2.555984 1.074237 1.801467 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 1.412711 -0.000762 0.277499 2 1 0 1.804452 -0.001135 1.279483 3 6 0 0.976373 -1.206483 -0.257174 4 1 0 1.299856 -2.126506 0.197453 5 1 0 0.821924 -1.277508 -1.317860 6 6 0 0.977591 1.205760 -0.256467 7 1 0 1.301288 2.124982 0.199610 8 1 0 0.823104 1.278588 -1.317003 9 6 0 -1.412798 0.000390 -0.277420 10 1 0 -1.805497 0.000300 -1.279032 11 6 0 -0.976508 1.206530 0.256436 12 1 0 -1.299240 2.125996 -0.199756 13 1 0 -0.821958 1.279103 1.317024 14 6 0 -0.977281 -1.205686 0.257086 15 1 0 -1.301692 -2.125427 -0.197451 16 1 0 -0.822762 -1.276881 1.317764 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911854 4.0336221 2.4716570 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 231.7631632736 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Optimizing the Chair\chair_ts_b.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000110 -0.000057 Ang= 0.01 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) = -231.619322163 A.U. after 8 cycles NFock= 8 Conv=0.87D-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 0.000046336 0.000003085 -0.000127114 2 1 0.000000258 -0.000001080 0.000018582 3 6 -0.000050301 -0.000035719 -0.000001645 4 1 0.000005045 0.000004502 -0.000004817 5 1 -0.000033844 -0.000014303 0.000005643 6 6 0.000014605 0.000035618 0.000025978 7 1 0.000017289 -0.000022987 0.000015062 8 1 -0.000018147 -0.000037264 0.000060119 9 6 0.000117019 -0.000018839 0.000002303 10 1 0.000011448 -0.000017814 0.000025784 11 6 -0.000014690 -0.000004209 -0.000003419 12 1 0.000003512 0.000045358 -0.000059884 13 1 -0.000034006 -0.000000820 -0.000028345 14 6 -0.000049365 0.000068801 0.000038887 15 1 0.000006134 -0.000008065 0.000000591 16 1 -0.000021293 0.000003736 0.000032278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127114 RMS 0.000037021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084010 RMS 0.000020218 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06759 0.00407 0.01113 0.01352 0.01425 Eigenvalues --- 0.01605 0.01964 0.02055 0.02414 0.02688 Eigenvalues --- 0.02844 0.03276 0.03708 0.04141 0.04842 Eigenvalues --- 0.05813 0.05972 0.06329 0.06410 0.06959 Eigenvalues --- 0.07166 0.08680 0.10453 0.10970 0.13755 Eigenvalues --- 0.14035 0.14292 0.16336 0.31339 0.32166 Eigenvalues --- 0.34584 0.36693 0.38771 0.39024 0.39903 Eigenvalues --- 0.39994 0.40262 0.40315 0.40406 0.44392 Eigenvalues --- 0.48658 0.54272 Eigenvectors required to have negative eigenvalues: R6 R9 R15 R2 R3 1 0.57334 -0.37441 -0.16210 -0.15677 0.15290 R14 A25 D24 D37 A17 1 0.14925 0.14700 0.14461 0.14256 0.14083 RFO step: Lambda0=3.564102868D-08 Lambda=-6.46358608D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00074262 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03304 0.00001 0.00000 0.00001 0.00001 2.03306 R2 2.62531 0.00006 0.00000 0.00001 0.00001 2.62532 R3 2.62539 -0.00004 0.00000 -0.00007 -0.00007 2.62531 R4 2.03334 0.00000 0.00000 0.00000 0.00000 2.03334 R5 2.02999 0.00002 0.00000 0.00002 0.00002 2.03001 R6 3.81764 -0.00004 0.00000 0.00057 0.00057 3.81821 R7 2.03333 0.00001 0.00000 0.00000 0.00000 2.03333 R8 2.02995 -0.00001 0.00000 0.00008 0.00008 2.03003 R9 3.81779 -0.00001 0.00000 0.00046 0.00046 3.81826 R10 4.51942 0.00002 0.00000 0.00129 0.00129 4.52071 R11 4.51937 0.00000 0.00000 0.00154 0.00154 4.52091 R12 4.80700 0.00005 0.00000 0.00372 0.00372 4.81072 R13 2.03305 0.00000 0.00000 0.00001 0.00001 2.03306 R14 2.62538 -0.00003 0.00000 -0.00006 -0.00006 2.62532 R15 2.62528 0.00008 0.00000 0.00004 0.00004 2.62532 R16 2.03327 0.00001 0.00000 0.00005 0.00005 2.03332 R17 2.03003 -0.00002 0.00000 -0.00001 -0.00001 2.03001 R18 2.03334 0.00000 0.00000 0.00000 0.00000 2.03334 R19 2.03001 0.00001 0.00000 0.00000 0.00000 2.03001 A1 2.06293 -0.00002 0.00000 -0.00011 -0.00011 2.06282 A2 2.06270 0.00000 0.00000 0.00012 0.00012 2.06281 A3 2.10299 0.00002 0.00000 0.00015 0.00015 2.10314 A4 2.07722 0.00001 0.00000 -0.00018 -0.00018 2.07703 A5 2.07436 0.00001 0.00000 0.00042 0.00042 2.07478 A6 1.77769 -0.00002 0.00000 -0.00003 -0.00003 1.77766 A7 1.98655 -0.00001 0.00000 -0.00006 -0.00006 1.98650 A8 1.75536 -0.00001 0.00000 -0.00010 -0.00010 1.75525 A9 1.68337 0.00001 0.00000 -0.00017 -0.00017 1.68320 A10 2.07691 0.00002 0.00000 0.00019 0.00019 2.07710 A11 2.07530 -0.00003 0.00000 -0.00050 -0.00050 2.07480 A12 1.77796 0.00000 0.00000 -0.00038 -0.00038 1.77758 A13 1.58022 0.00001 0.00000 -0.00077 -0.00077 1.57945 A14 1.98649 0.00001 0.00000 0.00002 0.00002 1.98650 A15 1.75488 0.00001 0.00000 0.00030 0.00030 1.75518 A16 1.49201 0.00002 0.00000 0.00090 0.00090 1.49290 A17 2.14036 0.00000 0.00000 0.00058 0.00058 2.14094 A18 1.27547 -0.00001 0.00000 -0.00100 -0.00100 1.27447 A19 2.06287 -0.00001 0.00000 -0.00003 -0.00003 2.06284 A20 2.06299 -0.00002 0.00000 -0.00018 -0.00018 2.06281 A21 2.10298 0.00003 0.00000 0.00019 0.00019 2.10317 A22 1.77814 -0.00002 0.00000 -0.00054 -0.00054 1.77760 A23 1.75464 0.00001 0.00000 0.00057 0.00057 1.75521 A24 1.58045 -0.00002 0.00000 -0.00096 -0.00096 1.57949 A25 2.14035 0.00002 0.00000 0.00045 0.00045 2.14081 A26 2.07691 0.00001 0.00000 0.00018 0.00018 2.07709 A27 2.07512 -0.00002 0.00000 -0.00031 -0.00031 2.07481 A28 1.98670 0.00000 0.00000 -0.00016 -0.00016 1.98654 A29 1.77784 -0.00003 0.00000 -0.00014 -0.00014 1.77770 A30 1.75554 -0.00001 0.00000 -0.00027 -0.00027 1.75527 A31 1.68325 0.00002 0.00000 -0.00007 -0.00007 1.68318 A32 2.07720 0.00001 0.00000 -0.00018 -0.00018 2.07702 A33 2.07433 0.00001 0.00000 0.00047 0.00047 2.07479 A34 1.98648 -0.00001 0.00000 -0.00001 -0.00001 1.98648 D1 -0.31635 0.00001 0.00000 0.00080 0.00080 -0.31555 D2 -2.87147 0.00000 0.00000 0.00050 0.00050 -2.87098 D3 1.59165 -0.00001 0.00000 0.00057 0.00057 1.59222 D4 -3.10286 -0.00001 0.00000 0.00027 0.00027 -3.10259 D5 0.62520 -0.00002 0.00000 -0.00003 -0.00003 0.62517 D6 -1.19486 -0.00003 0.00000 0.00005 0.00005 -1.19482 D7 0.31511 0.00001 0.00000 0.00048 0.00048 0.31558 D8 2.87124 -0.00001 0.00000 -0.00006 -0.00006 2.87118 D9 -1.59236 -0.00001 0.00000 0.00029 0.00029 -1.59208 D10 -1.17082 -0.00002 0.00000 -0.00012 -0.00012 -1.17093 D11 3.10167 0.00002 0.00000 0.00096 0.00096 3.10263 D12 -0.62539 0.00001 0.00000 0.00043 0.00043 -0.62496 D13 1.19420 0.00001 0.00000 0.00077 0.00077 1.19496 D14 1.61574 0.00000 0.00000 0.00037 0.00037 1.61611 D15 0.96019 -0.00001 0.00000 -0.00088 -0.00088 0.95931 D16 3.10553 -0.00001 0.00000 -0.00122 -0.00122 3.10431 D17 -1.15735 -0.00002 0.00000 -0.00131 -0.00131 -1.15866 D18 3.10542 -0.00001 0.00000 -0.00113 -0.00113 3.10430 D19 -1.03242 -0.00001 0.00000 -0.00147 -0.00147 -1.03389 D20 0.98789 -0.00002 0.00000 -0.00156 -0.00156 0.98633 D21 -1.15739 -0.00001 0.00000 -0.00125 -0.00125 -1.15864 D22 0.98795 -0.00002 0.00000 -0.00160 -0.00160 0.98635 D23 3.00826 -0.00003 0.00000 -0.00169 -0.00169 3.00657 D24 2.24447 0.00000 0.00000 -0.00001 -0.00001 2.24446 D25 -1.45372 -0.00001 0.00000 -0.00045 -0.00045 -1.45417 D26 0.29857 0.00002 0.00000 0.00107 0.00107 0.29964 D27 -0.95870 0.00002 0.00000 -0.00094 -0.00094 -0.95964 D28 -3.10350 0.00001 0.00000 -0.00116 -0.00116 -3.10466 D29 -3.10353 0.00000 0.00000 -0.00112 -0.00112 -3.10465 D30 1.03486 -0.00001 0.00000 -0.00134 -0.00134 1.03352 D31 -1.59333 0.00000 0.00000 0.00104 0.00104 -1.59230 D32 -1.17177 0.00000 0.00000 0.00060 0.00060 -1.17117 D33 0.31396 0.00001 0.00000 0.00145 0.00145 0.31541 D34 2.87022 -0.00001 0.00000 0.00087 0.00087 2.87109 D35 1.19392 0.00001 0.00000 0.00095 0.00095 1.19487 D36 1.61548 0.00001 0.00000 0.00051 0.00051 1.61599 D37 3.10121 0.00002 0.00000 0.00136 0.00136 3.10257 D38 -0.62571 0.00000 0.00000 0.00078 0.00078 -0.62494 D39 1.59266 -0.00003 0.00000 -0.00022 -0.00022 1.59244 D40 -0.31566 0.00000 0.00000 0.00028 0.00028 -0.31538 D41 -2.87053 -0.00002 0.00000 -0.00023 -0.00023 -2.87076 D42 -1.19457 -0.00004 0.00000 -0.00016 -0.00016 -1.19473 D43 -3.10288 -0.00001 0.00000 0.00034 0.00034 -3.10254 D44 0.62543 -0.00003 0.00000 -0.00017 -0.00017 0.62526 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.003119 0.001800 NO RMS Displacement 0.000743 0.001200 YES Predicted change in Energy=-3.053569D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.651977 0.080734 1.280898 2 1 0 0.886110 1.019316 1.751742 3 6 0 -0.649617 -0.395273 1.377405 4 1 0 -1.297006 0.006276 2.137281 5 1 0 -0.844208 -1.425066 1.141526 6 6 0 1.499863 -0.382190 0.282486 7 1 0 2.491248 0.029266 0.207565 8 1 0 1.433306 -1.411162 -0.018824 9 6 0 -0.651917 -0.080696 -1.280943 10 1 0 -0.886021 -1.019172 -1.752017 11 6 0 0.649647 0.395412 -1.377341 12 1 0 1.297131 -0.005958 -2.137213 13 1 0 0.844224 1.425131 -1.141109 14 6 0 -1.499896 0.382014 -0.282504 15 1 0 -2.491216 -0.029640 -0.207712 16 1 0 -1.433624 1.411008 0.018758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075848 0.000000 3 C 1.389261 2.121238 0.000000 4 H 2.130134 2.437393 1.075995 0.000000 5 H 2.127306 3.056365 1.074234 1.801470 0.000000 6 C 1.389256 2.121231 2.412319 3.378408 2.705588 7 H 2.130166 2.437447 3.378431 4.251494 3.756678 8 H 2.127323 3.056395 2.705560 3.756663 2.556105 9 C 2.879102 3.573896 2.676897 3.479649 2.777168 10 H 3.574046 4.424049 3.199753 4.043154 2.922172 11 C 2.676800 3.199426 3.146728 4.036515 3.448251 12 H 3.479543 4.042784 4.036576 5.000100 4.165254 13 H 2.776775 2.921477 3.447948 4.164836 4.023040 14 C 2.676855 3.199584 2.020507 2.457174 2.392348 15 H 3.479627 4.043031 2.457187 2.631810 2.545642 16 H 2.777113 2.921955 2.392329 2.545599 3.106660 6 7 8 9 10 6 C 0.000000 7 H 1.075989 0.000000 8 H 1.074245 1.801479 0.000000 9 C 2.676820 3.479545 2.776912 0.000000 10 H 3.199592 4.042911 2.921796 1.075850 0.000000 11 C 2.020534 2.457129 2.392363 1.389259 2.121251 12 H 2.457152 2.631566 2.545725 2.130159 2.437444 13 H 2.392257 2.545594 3.106622 2.127324 3.056398 14 C 3.146709 4.036562 3.447997 1.389262 2.121234 15 H 4.036495 5.000087 4.164871 2.130129 2.437355 16 H 3.448254 4.165270 4.023101 2.127315 3.056352 11 12 13 14 15 11 C 0.000000 12 H 1.075984 0.000000 13 H 1.074238 1.801490 0.000000 14 C 2.412339 3.378437 2.705586 0.000000 15 H 3.378419 4.251483 3.756693 1.075996 0.000000 16 H 2.705650 3.756731 2.556185 1.074234 1.801459 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 1.412507 0.000071 0.277679 2 1 0 1.804216 0.000159 1.279683 3 6 0 0.977148 -1.206146 -0.256688 4 1 0 1.300869 -2.125672 0.198770 5 1 0 0.823091 -1.278136 -1.317378 6 6 0 0.977043 1.206173 -0.256850 7 1 0 1.300668 2.125822 0.198413 8 1 0 0.822786 1.277969 -1.317535 9 6 0 -1.412531 -0.000007 -0.277644 10 1 0 -1.804444 0.000035 -1.279571 11 6 0 -0.977103 1.206133 0.256835 12 1 0 -1.300802 2.125744 -0.198441 13 1 0 -0.822730 1.277950 1.317494 14 6 0 -0.977055 -1.206206 0.256671 15 1 0 -1.300738 -2.125739 -0.198802 16 1 0 -0.822971 -1.278235 1.317355 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907330 4.0335197 2.4715909 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 231.7580749307 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Optimizing the Chair\chair_ts_b.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 0.000073 -0.000220 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322469 A.U. after 9 cycles NFock= 9 Conv=0.46D-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 0.000004707 0.000002111 -0.000018864 2 1 0.000001912 0.000000411 0.000002936 3 6 -0.000020048 0.000009015 0.000000771 4 1 -0.000001035 -0.000002602 -0.000000781 5 1 0.000000574 -0.000003737 -0.000008376 6 6 0.000006987 0.000000021 -0.000001819 7 1 0.000002554 0.000000065 0.000003667 8 1 -0.000004590 0.000004351 0.000002053 9 6 0.000013752 -0.000003693 0.000002568 10 1 0.000005107 -0.000002647 0.000002297 11 6 -0.000000578 -0.000007480 0.000005172 12 1 0.000001116 0.000001897 -0.000007781 13 1 -0.000004088 0.000001314 -0.000002680 14 6 -0.000015670 -0.000005048 0.000015118 15 1 -0.000000096 0.000002866 -0.000000261 16 1 0.000009396 0.000003157 0.000005981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020048 RMS 0.000006695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018578 RMS 0.000003797 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06422 0.00572 0.01115 0.01372 0.01475 Eigenvalues --- 0.01550 0.01947 0.02061 0.02413 0.02562 Eigenvalues --- 0.02900 0.03282 0.03714 0.04232 0.04844 Eigenvalues --- 0.05874 0.05968 0.06341 0.06581 0.07038 Eigenvalues --- 0.07157 0.08690 0.10297 0.10839 0.13787 Eigenvalues --- 0.14037 0.14402 0.16324 0.31330 0.32262 Eigenvalues --- 0.34585 0.36689 0.38771 0.39023 0.39902 Eigenvalues --- 0.39995 0.40262 0.40316 0.40404 0.44393 Eigenvalues --- 0.48659 0.54308 Eigenvectors required to have negative eigenvalues: R6 R9 R15 R2 D37 1 -0.57003 0.38245 0.15702 0.15319 -0.14961 R3 R14 A25 D24 D33 1 -0.14876 -0.14602 -0.14399 -0.13736 -0.13602 RFO step: Lambda0=1.633252714D-09 Lambda=-1.69519627D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012642 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 2.03306 0.00000 0.00000 0.00001 0.00001 2.03307 R2 2.62532 0.00001 0.00000 0.00002 0.00002 2.62535 R3 2.62531 0.00000 0.00000 0.00002 0.00002 2.62533 R4 2.03334 0.00000 0.00000 0.00000 0.00000 2.03333 R5 2.03001 0.00001 0.00000 0.00001 0.00001 2.03002 R6 3.81821 -0.00002 0.00000 -0.00018 -0.00018 3.81802 R7 2.03333 0.00000 0.00000 0.00001 0.00001 2.03333 R8 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R9 3.81826 0.00000 0.00000 -0.00027 -0.00027 3.81799 R10 4.52071 0.00000 0.00000 -0.00004 -0.00004 4.52067 R11 4.52091 -0.00001 0.00000 -0.00019 -0.00019 4.52072 R12 4.81072 0.00000 0.00000 -0.00017 -0.00017 4.81056 R13 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R14 2.62532 0.00000 0.00000 0.00001 0.00001 2.62533 R15 2.62532 0.00001 0.00000 0.00002 0.00002 2.62535 R16 2.03332 0.00000 0.00000 0.00001 0.00001 2.03332 R17 2.03001 0.00000 0.00000 0.00001 0.00001 2.03003 R18 2.03334 0.00000 0.00000 0.00000 0.00000 2.03333 R19 2.03001 0.00001 0.00000 0.00001 0.00001 2.03002 A1 2.06282 0.00000 0.00000 -0.00002 -0.00002 2.06279 A2 2.06281 0.00000 0.00000 0.00000 0.00000 2.06282 A3 2.10314 0.00000 0.00000 0.00002 0.00002 2.10316 A4 2.07703 0.00000 0.00000 0.00002 0.00002 2.07706 A5 2.07478 0.00000 0.00000 -0.00002 -0.00002 2.07476 A6 1.77766 0.00000 0.00000 -0.00005 -0.00005 1.77761 A7 1.98650 0.00000 0.00000 -0.00001 -0.00001 1.98648 A8 1.75525 0.00000 0.00000 0.00004 0.00004 1.75529 A9 1.68320 0.00000 0.00000 0.00004 0.00004 1.68324 A10 2.07710 0.00000 0.00000 -0.00003 -0.00003 2.07707 A11 2.07480 0.00000 0.00000 -0.00004 -0.00004 2.07476 A12 1.77758 0.00000 0.00000 0.00004 0.00004 1.77762 A13 1.57945 0.00000 0.00000 0.00010 0.00010 1.57955 A14 1.98650 0.00000 0.00000 -0.00003 -0.00003 1.98648 A15 1.75518 0.00000 0.00000 0.00010 0.00010 1.75527 A16 1.49290 0.00000 0.00000 0.00003 0.00003 1.49293 A17 2.14094 0.00000 0.00000 0.00002 0.00002 2.14097 A18 1.27447 0.00000 0.00000 0.00002 0.00002 1.27449 A19 2.06284 0.00000 0.00000 -0.00001 -0.00001 2.06283 A20 2.06281 0.00000 0.00000 0.00001 0.00001 2.06281 A21 2.10317 0.00000 0.00000 0.00000 0.00000 2.10317 A22 1.77760 0.00000 0.00000 0.00004 0.00004 1.77765 A23 1.75521 0.00000 0.00000 0.00008 0.00008 1.75528 A24 1.57949 0.00000 0.00000 0.00010 0.00010 1.57959 A25 2.14081 0.00000 0.00000 0.00012 0.00012 2.14092 A26 2.07709 0.00000 0.00000 -0.00003 -0.00003 2.07706 A27 2.07481 0.00000 0.00000 -0.00006 -0.00006 2.07474 A28 1.98654 0.00000 0.00000 -0.00003 -0.00003 1.98651 A29 1.77770 0.00000 0.00000 -0.00007 -0.00007 1.77762 A30 1.75527 0.00000 0.00000 0.00004 0.00004 1.75531 A31 1.68318 0.00000 0.00000 0.00002 0.00002 1.68320 A32 2.07702 0.00000 0.00000 0.00002 0.00002 2.07704 A33 2.07479 0.00000 0.00000 -0.00001 -0.00001 2.07478 A34 1.98648 0.00000 0.00000 0.00000 0.00000 1.98647 D1 -0.31555 0.00000 0.00000 -0.00010 -0.00010 -0.31565 D2 -2.87098 0.00000 0.00000 -0.00007 -0.00007 -2.87104 D3 1.59222 0.00000 0.00000 -0.00007 -0.00007 1.59215 D4 -3.10259 0.00000 0.00000 -0.00010 -0.00010 -3.10269 D5 0.62517 -0.00001 0.00000 -0.00007 -0.00007 0.62510 D6 -1.19482 0.00000 0.00000 -0.00008 -0.00008 -1.19490 D7 0.31558 0.00000 0.00000 0.00004 0.00004 0.31563 D8 2.87118 0.00000 0.00000 -0.00013 -0.00013 2.87105 D9 -1.59208 0.00000 0.00000 -0.00009 -0.00009 -1.59216 D10 -1.17093 0.00000 0.00000 -0.00005 -0.00005 -1.17098 D11 3.10263 0.00000 0.00000 0.00004 0.00004 3.10267 D12 -0.62496 0.00000 0.00000 -0.00013 -0.00013 -0.62509 D13 1.19496 0.00000 0.00000 -0.00008 -0.00008 1.19488 D14 1.61611 0.00000 0.00000 -0.00005 -0.00005 1.61606 D15 0.95931 0.00000 0.00000 0.00018 0.00018 0.95949 D16 3.10431 0.00000 0.00000 0.00019 0.00019 3.10450 D17 -1.15866 0.00000 0.00000 0.00021 0.00021 -1.15845 D18 3.10430 0.00000 0.00000 0.00020 0.00020 3.10450 D19 -1.03389 0.00000 0.00000 0.00021 0.00021 -1.03368 D20 0.98633 0.00000 0.00000 0.00022 0.00022 0.98655 D21 -1.15864 0.00000 0.00000 0.00020 0.00020 -1.15844 D22 0.98635 0.00000 0.00000 0.00022 0.00022 0.98657 D23 3.00657 0.00000 0.00000 0.00023 0.00023 3.00680 D24 2.24446 0.00000 0.00000 0.00002 0.00002 2.24448 D25 -1.45417 0.00000 0.00000 -0.00015 -0.00015 -1.45432 D26 0.29964 0.00000 0.00000 -0.00011 -0.00011 0.29953 D27 -0.95964 0.00000 0.00000 0.00019 0.00019 -0.95945 D28 -3.10466 0.00000 0.00000 0.00018 0.00018 -3.10448 D29 -3.10465 0.00000 0.00000 0.00017 0.00017 -3.10448 D30 1.03352 0.00000 0.00000 0.00016 0.00016 1.03368 D31 -1.59230 0.00000 0.00000 -0.00002 -0.00002 -1.59232 D32 -1.17117 0.00000 0.00000 0.00002 0.00002 -1.17114 D33 0.31541 0.00000 0.00000 0.00008 0.00008 0.31550 D34 2.87109 0.00000 0.00000 -0.00016 -0.00016 2.87092 D35 1.19487 0.00000 0.00000 -0.00004 -0.00004 1.19483 D36 1.61599 0.00000 0.00000 0.00001 0.00001 1.61601 D37 3.10257 0.00000 0.00000 0.00007 0.00007 3.10264 D38 -0.62494 0.00000 0.00000 -0.00018 -0.00018 -0.62511 D39 1.59244 0.00000 0.00000 -0.00013 -0.00013 1.59231 D40 -0.31538 0.00000 0.00000 -0.00014 -0.00014 -0.31552 D41 -2.87076 -0.00001 0.00000 -0.00015 -0.00015 -2.87091 D42 -1.19473 0.00000 0.00000 -0.00011 -0.00011 -1.19484 D43 -3.10254 0.00000 0.00000 -0.00012 -0.00012 -3.10267 D44 0.62526 -0.00001 0.00000 -0.00014 -0.00014 0.62512 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000451 0.001800 YES RMS Displacement 0.000126 0.001200 YES Predicted change in Energy=-7.659420D-09 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(3,14) 2.0205 -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(6,11) 2.0205 -DE/DX = 0.0 ! ! R10 R(6,13) 2.3923 -DE/DX = 0.0 ! ! R11 R(8,11) 2.3924 -DE/DX = 0.0 ! ! R12 R(8,12) 2.5457 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0758 -DE/DX = 0.0 ! ! R14 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R15 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R16 R(11,12) 1.076 -DE/DX = 0.0 ! ! R17 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R18 R(14,15) 1.076 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1908 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1905 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5011 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0052 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8762 -DE/DX = 0.0 ! ! A6 A(1,3,14) 101.8523 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8179 -DE/DX = 0.0 ! ! A8 A(4,3,14) 100.5685 -DE/DX = 0.0 ! ! A9 A(5,3,14) 96.4401 -DE/DX = 0.0 ! ! A10 A(1,6,7) 119.009 -DE/DX = 0.0 ! ! A11 A(1,6,8) 118.8773 -DE/DX = 0.0 ! ! A12 A(1,6,11) 101.8481 -DE/DX = 0.0 ! ! A13 A(1,6,13) 90.4961 -DE/DX = 0.0 ! ! A14 A(7,6,8) 113.8183 -DE/DX = 0.0 ! ! A15 A(7,6,11) 100.5641 -DE/DX = 0.0 ! ! A16 A(7,6,13) 85.537 -DE/DX = 0.0 ! ! A17 A(8,6,13) 122.667 -DE/DX = 0.0 ! ! A18 A(6,8,12) 73.0218 -DE/DX = 0.0 ! ! A19 A(10,9,11) 118.192 -DE/DX = 0.0 ! ! A20 A(10,9,14) 118.1901 -DE/DX = 0.0 ! ! A21 A(11,9,14) 120.5026 -DE/DX = 0.0 ! ! A22 A(6,11,9) 101.8491 -DE/DX = 0.0 ! ! A23 A(6,11,12) 100.5659 -DE/DX = 0.0 ! ! A24 A(8,11,9) 90.4982 -DE/DX = 0.0 ! ! A25 A(8,11,13) 122.6591 -DE/DX = 0.0 ! ! A26 A(9,11,12) 119.0085 -DE/DX = 0.0 ! ! A27 A(9,11,13) 118.8777 -DE/DX = 0.0 ! ! A28 A(12,11,13) 113.8204 -DE/DX = 0.0 ! ! A29 A(3,14,9) 101.8546 -DE/DX = 0.0 ! ! A30 A(3,14,15) 100.5693 -DE/DX = 0.0 ! ! A31 A(3,14,16) 96.4389 -DE/DX = 0.0 ! ! A32 A(9,14,15) 119.0046 -DE/DX = 0.0 ! ! A33 A(9,14,16) 118.8769 -DE/DX = 0.0 ! ! A34 A(15,14,16) 113.8167 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -18.0797 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -164.4949 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) 91.2277 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -177.7653 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 35.8195 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) -68.4579 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 18.0817 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 164.5067 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -91.2192 -DE/DX = 0.0 ! ! D10 D(2,1,6,13) -67.0895 -DE/DX = 0.0 ! ! D11 D(3,1,6,7) 177.7673 -DE/DX = 0.0 ! ! D12 D(3,1,6,8) -35.8076 -DE/DX = 0.0 ! ! D13 D(3,1,6,11) 68.4664 -DE/DX = 0.0 ! ! D14 D(3,1,6,13) 92.5962 -DE/DX = 0.0 ! ! D15 D(1,3,14,9) 54.9644 -DE/DX = 0.0 ! ! D16 D(1,3,14,15) 177.8636 -DE/DX = 0.0 ! ! D17 D(1,3,14,16) -66.3863 -DE/DX = 0.0 ! ! D18 D(4,3,14,9) 177.8632 -DE/DX = 0.0 ! ! D19 D(4,3,14,15) -59.2376 -DE/DX = 0.0 ! ! D20 D(4,3,14,16) 56.5125 -DE/DX = 0.0 ! ! D21 D(5,3,14,9) -66.3854 -DE/DX = 0.0 ! ! D22 D(5,3,14,15) 56.5139 -DE/DX = 0.0 ! ! D23 D(5,3,14,16) 172.264 -DE/DX = 0.0 ! ! D24 D(1,6,8,12) 128.598 -DE/DX = 0.0 ! ! D25 D(7,6,8,12) -83.3179 -DE/DX = 0.0 ! ! D26 D(13,6,8,12) 17.1681 -DE/DX = 0.0 ! ! D27 D(1,6,11,9) -54.9835 -DE/DX = 0.0 ! ! D28 D(1,6,11,12) -177.8838 -DE/DX = 0.0 ! ! D29 D(7,6,11,9) -177.8833 -DE/DX = 0.0 ! ! D30 D(7,6,11,12) 59.2164 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) -91.2318 -DE/DX = 0.0 ! ! D32 D(10,9,11,8) -67.103 -DE/DX = 0.0 ! ! D33 D(10,9,11,12) 18.0717 -DE/DX = 0.0 ! ! D34 D(10,9,11,13) 164.5011 -DE/DX = 0.0 ! ! D35 D(14,9,11,6) 68.4609 -DE/DX = 0.0 ! ! D36 D(14,9,11,8) 92.5896 -DE/DX = 0.0 ! ! D37 D(14,9,11,12) 177.7644 -DE/DX = 0.0 ! ! D38 D(14,9,11,13) -35.8062 -DE/DX = 0.0 ! ! D39 D(10,9,14,3) 91.24 -DE/DX = 0.0 ! ! D40 D(10,9,14,15) -18.0697 -DE/DX = 0.0 ! ! D41 D(10,9,14,16) -164.4823 -DE/DX = 0.0 ! ! D42 D(11,9,14,3) -68.453 -DE/DX = 0.0 ! ! D43 D(11,9,14,15) -177.7627 -DE/DX = 0.0 ! ! D44 D(11,9,14,16) 35.8246 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.651977 0.080734 1.280898 2 1 0 0.886110 1.019316 1.751742 3 6 0 -0.649617 -0.395273 1.377405 4 1 0 -1.297006 0.006276 2.137281 5 1 0 -0.844208 -1.425066 1.141526 6 6 0 1.499863 -0.382190 0.282486 7 1 0 2.491248 0.029266 0.207565 8 1 0 1.433306 -1.411162 -0.018824 9 6 0 -0.651917 -0.080696 -1.280943 10 1 0 -0.886021 -1.019172 -1.752017 11 6 0 0.649647 0.395412 -1.377341 12 1 0 1.297131 -0.005958 -2.137213 13 1 0 0.844224 1.425131 -1.141109 14 6 0 -1.499896 0.382014 -0.282504 15 1 0 -2.491216 -0.029640 -0.207712 16 1 0 -1.433624 1.411008 0.018758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075848 0.000000 3 C 1.389261 2.121238 0.000000 4 H 2.130134 2.437393 1.075995 0.000000 5 H 2.127306 3.056365 1.074234 1.801470 0.000000 6 C 1.389256 2.121231 2.412319 3.378408 2.705588 7 H 2.130166 2.437447 3.378431 4.251494 3.756678 8 H 2.127323 3.056395 2.705560 3.756663 2.556105 9 C 2.879102 3.573896 2.676897 3.479649 2.777168 10 H 3.574046 4.424049 3.199753 4.043154 2.922172 11 C 2.676800 3.199426 3.146728 4.036515 3.448251 12 H 3.479543 4.042784 4.036576 5.000100 4.165254 13 H 2.776775 2.921477 3.447948 4.164836 4.023040 14 C 2.676855 3.199584 2.020507 2.457174 2.392348 15 H 3.479627 4.043031 2.457187 2.631810 2.545642 16 H 2.777113 2.921955 2.392329 2.545599 3.106660 6 7 8 9 10 6 C 0.000000 7 H 1.075989 0.000000 8 H 1.074245 1.801479 0.000000 9 C 2.676820 3.479545 2.776912 0.000000 10 H 3.199592 4.042911 2.921796 1.075850 0.000000 11 C 2.020534 2.457129 2.392363 1.389259 2.121251 12 H 2.457152 2.631566 2.545725 2.130159 2.437444 13 H 2.392257 2.545594 3.106622 2.127324 3.056398 14 C 3.146709 4.036562 3.447997 1.389262 2.121234 15 H 4.036495 5.000087 4.164871 2.130129 2.437355 16 H 3.448254 4.165270 4.023101 2.127315 3.056352 11 12 13 14 15 11 C 0.000000 12 H 1.075984 0.000000 13 H 1.074238 1.801490 0.000000 14 C 2.412339 3.378437 2.705586 0.000000 15 H 3.378419 4.251483 3.756693 1.075996 0.000000 16 H 2.705650 3.756731 2.556185 1.074234 1.801459 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 1.412507 0.000071 0.277679 2 1 0 1.804216 0.000159 1.279683 3 6 0 0.977148 -1.206146 -0.256688 4 1 0 1.300869 -2.125672 0.198770 5 1 0 0.823091 -1.278136 -1.317378 6 6 0 0.977043 1.206173 -0.256850 7 1 0 1.300668 2.125822 0.198413 8 1 0 0.822786 1.277969 -1.317535 9 6 0 -1.412531 -0.000007 -0.277644 10 1 0 -1.804444 0.000035 -1.279571 11 6 0 -0.977103 1.206133 0.256835 12 1 0 -1.300802 2.125744 -0.198441 13 1 0 -0.822730 1.277950 1.317494 14 6 0 -0.977055 -1.206206 0.256671 15 1 0 -1.300738 -2.125739 -0.198802 16 1 0 -0.822971 -1.278235 1.317355 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907330 4.0335197 2.4715909 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10053 -1.03226 -0.95522 -0.87203 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65470 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57223 -0.52886 -0.50793 -0.50754 -0.50298 Alpha occ. eigenvalues -- -0.47901 -0.33709 -0.28107 Alpha virt. eigenvalues -- 0.14415 0.20675 0.28002 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34109 0.37756 0.38024 Alpha virt. eigenvalues -- 0.38457 0.38823 0.41868 0.53029 0.53982 Alpha virt. eigenvalues -- 0.57310 0.57356 0.88001 0.88842 0.89369 Alpha virt. eigenvalues -- 0.93601 0.97945 0.98264 1.06958 1.07132 Alpha virt. eigenvalues -- 1.07492 1.09165 1.12131 1.14693 1.20026 Alpha virt. eigenvalues -- 1.26120 1.28952 1.29576 1.31545 1.33177 Alpha virt. eigenvalues -- 1.34293 1.38374 1.40630 1.41956 1.43379 Alpha virt. eigenvalues -- 1.45973 1.48851 1.61265 1.62739 1.67685 Alpha virt. eigenvalues -- 1.77720 1.95837 2.00057 2.28243 2.30803 Alpha virt. eigenvalues -- 2.75409 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303725 0.407692 0.438437 -0.044487 -0.049727 0.438468 2 H 0.407692 0.468731 -0.042378 -0.002379 0.002274 -0.042379 3 C 0.438437 -0.042378 5.373084 0.387643 0.397081 -0.112859 4 H -0.044487 -0.002379 0.387643 0.471776 -0.024078 0.003386 5 H -0.049727 0.002274 0.397081 -0.024078 0.474386 0.000554 6 C 0.438468 -0.042379 -0.112859 0.003386 0.000554 5.373125 7 H -0.044482 -0.002378 0.003386 -0.000062 -0.000042 0.387641 8 H -0.049725 0.002274 0.000554 -0.000042 0.001855 0.397081 9 C -0.052648 0.000010 -0.055788 0.001083 -0.006382 -0.055796 10 H 0.000010 0.000004 0.000218 -0.000016 0.000397 0.000216 11 C -0.055802 0.000216 -0.018452 0.000187 0.000460 0.093305 12 H 0.001083 -0.000016 0.000187 0.000000 -0.000011 -0.010549 13 H -0.006389 0.000398 0.000461 -0.000011 -0.000005 -0.021002 14 C -0.055796 0.000217 0.093352 -0.010551 -0.020995 -0.018454 15 H 0.001083 -0.000016 -0.010549 -0.000292 -0.000563 0.000187 16 H -0.006385 0.000397 -0.020998 -0.000563 0.000958 0.000460 7 8 9 10 11 12 1 C -0.044482 -0.049725 -0.052648 0.000010 -0.055802 0.001083 2 H -0.002378 0.002274 0.000010 0.000004 0.000216 -0.000016 3 C 0.003386 0.000554 -0.055788 0.000218 -0.018452 0.000187 4 H -0.000062 -0.000042 0.001083 -0.000016 0.000187 0.000000 5 H -0.000042 0.001855 -0.006382 0.000397 0.000460 -0.000011 6 C 0.387641 0.397081 -0.055796 0.000216 0.093305 -0.010549 7 H 0.471761 -0.024077 0.001083 -0.000016 -0.010551 -0.000292 8 H -0.024077 0.474384 -0.006385 0.000398 -0.020994 -0.000562 9 C 0.001083 -0.006385 5.303717 0.407693 0.438465 -0.044483 10 H -0.000016 0.000398 0.407693 0.468722 -0.042375 -0.002378 11 C -0.010551 -0.020994 0.438465 -0.042375 5.373112 0.387642 12 H -0.000292 -0.000562 -0.044483 -0.002378 0.387642 0.471755 13 H -0.000563 0.000959 -0.049726 0.002274 0.397085 -0.024075 14 C 0.000187 0.000461 0.438435 -0.042377 -0.112851 0.003385 15 H 0.000000 -0.000011 -0.044488 -0.002379 0.003386 -0.000062 16 H -0.000011 -0.000005 -0.049726 0.002274 0.000554 -0.000042 13 14 15 16 1 C -0.006389 -0.055796 0.001083 -0.006385 2 H 0.000398 0.000217 -0.000016 0.000397 3 C 0.000461 0.093352 -0.010549 -0.020998 4 H -0.000011 -0.010551 -0.000292 -0.000563 5 H -0.000005 -0.020995 -0.000563 0.000958 6 C -0.021002 -0.018454 0.000187 0.000460 7 H -0.000563 0.000187 0.000000 -0.000011 8 H 0.000959 0.000461 -0.000011 -0.000005 9 C -0.049726 0.438435 -0.044488 -0.049726 10 H 0.002274 -0.042377 -0.002379 0.002274 11 C 0.397085 -0.112851 0.003386 0.000554 12 H -0.024075 0.003385 -0.000062 -0.000042 13 H 0.474383 0.000556 -0.000042 0.001854 14 C 0.000556 5.373087 0.387642 0.397083 15 H -0.000042 0.387642 0.471782 -0.024080 16 H 0.001854 0.397083 -0.024080 0.474394 Mulliken charges: 1 1 C -0.225059 2 H 0.207332 3 C -0.433379 4 H 0.218406 5 H 0.223836 6 C -0.433385 7 H 0.218416 8 H 0.223836 9 C -0.225065 10 H 0.207337 11 C -0.433388 12 H 0.218417 13 H 0.223843 14 C -0.433383 15 H 0.218402 16 H 0.223835 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017727 3 C 0.008863 6 C 0.008867 9 C -0.017728 11 C 0.008872 14 C 0.008853 Electronic spatial extent (au): = 569.8967 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3750 YY= -35.6420 ZZ= -36.8762 XY= -0.0003 XZ= 2.0253 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4106 YY= 3.3224 ZZ= 2.0882 XY= -0.0003 XZ= 2.0253 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0018 YYY= 0.0022 ZZZ= 0.0002 XYY= 0.0002 XXY= -0.0004 XXZ= -0.0013 XZZ= 0.0004 YZZ= -0.0006 YYZ= 0.0000 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6634 YYYY= -308.2200 ZZZZ= -86.4958 XXXY= -0.0020 XXXZ= 13.2376 YYYX= -0.0009 YYYZ= 0.0001 ZZZX= 2.6539 ZZZY= 0.0001 XXYY= -111.4862 XXZZ= -73.4648 YYZZ= -68.8232 XXYZ= -0.0001 YYXZ= 4.0252 ZZXY= 0.0003 N-N= 2.317580749307D+02 E-N=-1.001856985730D+03 KE= 2.312267459626D+02 1|1| IMPERIAL COLLEGE-CHWS-270|FTS|RHF|3-21G|C6H10|XO213|24-Nov-2015|0 ||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity integral=g rid=ultrafine||Title Card Required||0,1|C,0.6519773177,0.0807342725,1. 2808975947|H,0.8861103196,1.0193159256,1.75174191|C,-0.6496174377,-0.3 952733702,1.3774053371|H,-1.2970055099,0.0062756949,2.1372814998|H,-0. 8442080308,-1.4250662508,1.1415262122|C,1.4998627534,-0.3821896,0.2824 863406|H,2.4912477407,0.0292657556,0.2075646975|H,1.4333055116,-1.4111 621962,-0.018823569|C,-0.6519171157,-0.0806958959,-1.2809426993|H,-0.8 860213053,-1.019171692,-1.7520166482|C,0.6496465183,0.39541219,-1.3773 406101|H,1.2971313752,-0.0059580039,-2.137213497|H,0.8442237591,1.4251 309482,-1.1411090585|C,-1.499896254,0.3820142278,-0.2825039325|H,-2.49 12157494,-0.0296397265,-0.2077120039|H,-1.4336238928,1.4110077208,0.01 87584265||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6193225|RMSD=4.55 8e-009|RMSF=6.695e-006|Dipole=0.0000704,-0.0000054,-0.0000545|Quadrupo le=1.2290004,1.0367547,-2.2657551,1.0093448,-2.4243513,1.9642552|PG=C0 1 [X(C6H10)]||@ ON A CLEAR DISK YOU CAN SEEK FOREVER. Job cpu time: 0 days 0 hours 0 minutes 50.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 24 15:20:41 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Optimizing the Chair\chair_ts_b.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6519773177,0.0807342725,1.2808975947 H,0,0.8861103196,1.0193159256,1.75174191 C,0,-0.6496174377,-0.3952733702,1.3774053371 H,0,-1.2970055099,0.0062756949,2.1372814998 H,0,-0.8442080308,-1.4250662508,1.1415262122 C,0,1.4998627534,-0.3821896,0.2824863406 H,0,2.4912477407,0.0292657556,0.2075646975 H,0,1.4333055116,-1.4111621962,-0.018823569 C,0,-0.6519171157,-0.0806958959,-1.2809426993 H,0,-0.8860213053,-1.019171692,-1.7520166482 C,0,0.6496465183,0.39541219,-1.3773406101 H,0,1.2971313752,-0.0059580039,-2.137213497 H,0,0.8442237591,1.4251309482,-1.1411090585 C,0,-1.499896254,0.3820142278,-0.2825039325 H,0,-2.4912157494,-0.0296397265,-0.2077120039 H,0,-1.4336238928,1.4110077208,0.0187584265 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(3,14) 2.0205 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(6,11) 2.0205 calculate D2E/DX2 analytically ! ! R10 R(6,13) 2.3923 calculate D2E/DX2 analytically ! ! R11 R(8,11) 2.3924 calculate D2E/DX2 analytically ! ! R12 R(8,12) 2.5457 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0758 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R15 R(9,14) 1.3893 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.0742 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1908 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1905 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.5011 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.0052 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8762 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 101.8523 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.8179 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 100.5685 calculate D2E/DX2 analytically ! ! A9 A(5,3,14) 96.4401 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 119.009 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 118.8773 calculate D2E/DX2 analytically ! ! A12 A(1,6,11) 101.8481 calculate D2E/DX2 analytically ! ! A13 A(1,6,13) 90.4961 calculate D2E/DX2 analytically ! ! A14 A(7,6,8) 113.8183 calculate D2E/DX2 analytically ! ! A15 A(7,6,11) 100.5641 calculate D2E/DX2 analytically ! ! A16 A(7,6,13) 85.537 calculate D2E/DX2 analytically ! ! A17 A(8,6,13) 122.667 calculate D2E/DX2 analytically ! ! A18 A(6,8,12) 73.0218 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 118.192 calculate D2E/DX2 analytically ! ! A20 A(10,9,14) 118.1901 calculate D2E/DX2 analytically ! ! A21 A(11,9,14) 120.5026 calculate D2E/DX2 analytically ! ! A22 A(6,11,9) 101.8491 calculate D2E/DX2 analytically ! ! A23 A(6,11,12) 100.5659 calculate D2E/DX2 analytically ! ! A24 A(8,11,9) 90.4982 calculate D2E/DX2 analytically ! ! A25 A(8,11,13) 122.6591 calculate D2E/DX2 analytically ! ! A26 A(9,11,12) 119.0085 calculate D2E/DX2 analytically ! ! A27 A(9,11,13) 118.8777 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 113.8204 calculate D2E/DX2 analytically ! ! A29 A(3,14,9) 101.8546 calculate D2E/DX2 analytically ! ! A30 A(3,14,15) 100.5693 calculate D2E/DX2 analytically ! ! A31 A(3,14,16) 96.4389 calculate D2E/DX2 analytically ! ! A32 A(9,14,15) 119.0046 calculate D2E/DX2 analytically ! ! A33 A(9,14,16) 118.8769 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 113.8167 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -18.0797 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -164.4949 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) 91.2277 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) -177.7653 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 35.8195 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) -68.4579 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 18.0817 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 164.5067 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -91.2192 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,13) -67.0895 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,7) 177.7673 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,8) -35.8076 calculate D2E/DX2 analytically ! ! D13 D(3,1,6,11) 68.4664 calculate D2E/DX2 analytically ! ! D14 D(3,1,6,13) 92.5962 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,9) 54.9644 calculate D2E/DX2 analytically ! ! D16 D(1,3,14,15) 177.8636 calculate D2E/DX2 analytically ! ! D17 D(1,3,14,16) -66.3863 calculate D2E/DX2 analytically ! ! D18 D(4,3,14,9) 177.8632 calculate D2E/DX2 analytically ! ! D19 D(4,3,14,15) -59.2376 calculate D2E/DX2 analytically ! ! D20 D(4,3,14,16) 56.5125 calculate D2E/DX2 analytically ! ! D21 D(5,3,14,9) -66.3854 calculate D2E/DX2 analytically ! ! D22 D(5,3,14,15) 56.5139 calculate D2E/DX2 analytically ! ! D23 D(5,3,14,16) 172.264 calculate D2E/DX2 analytically ! ! D24 D(1,6,8,12) 128.598 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,12) -83.3179 calculate D2E/DX2 analytically ! ! D26 D(13,6,8,12) 17.1681 calculate D2E/DX2 analytically ! ! D27 D(1,6,11,9) -54.9835 calculate D2E/DX2 analytically ! ! D28 D(1,6,11,12) -177.8838 calculate D2E/DX2 analytically ! ! D29 D(7,6,11,9) -177.8833 calculate D2E/DX2 analytically ! ! D30 D(7,6,11,12) 59.2164 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,6) -91.2318 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,8) -67.103 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,12) 18.0717 calculate D2E/DX2 analytically ! ! D34 D(10,9,11,13) 164.5011 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,6) 68.4609 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,8) 92.5896 calculate D2E/DX2 analytically ! ! D37 D(14,9,11,12) 177.7644 calculate D2E/DX2 analytically ! ! D38 D(14,9,11,13) -35.8062 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,3) 91.24 calculate D2E/DX2 analytically ! ! D40 D(10,9,14,15) -18.0697 calculate D2E/DX2 analytically ! ! D41 D(10,9,14,16) -164.4823 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,3) -68.453 calculate D2E/DX2 analytically ! ! D43 D(11,9,14,15) -177.7627 calculate D2E/DX2 analytically ! ! D44 D(11,9,14,16) 35.8246 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.651977 0.080734 1.280898 2 1 0 0.886110 1.019316 1.751742 3 6 0 -0.649617 -0.395273 1.377405 4 1 0 -1.297006 0.006276 2.137281 5 1 0 -0.844208 -1.425066 1.141526 6 6 0 1.499863 -0.382190 0.282486 7 1 0 2.491248 0.029266 0.207565 8 1 0 1.433306 -1.411162 -0.018824 9 6 0 -0.651917 -0.080696 -1.280943 10 1 0 -0.886021 -1.019172 -1.752017 11 6 0 0.649647 0.395412 -1.377341 12 1 0 1.297131 -0.005958 -2.137213 13 1 0 0.844224 1.425131 -1.141109 14 6 0 -1.499896 0.382014 -0.282504 15 1 0 -2.491216 -0.029640 -0.207712 16 1 0 -1.433624 1.411008 0.018758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075848 0.000000 3 C 1.389261 2.121238 0.000000 4 H 2.130134 2.437393 1.075995 0.000000 5 H 2.127306 3.056365 1.074234 1.801470 0.000000 6 C 1.389256 2.121231 2.412319 3.378408 2.705588 7 H 2.130166 2.437447 3.378431 4.251494 3.756678 8 H 2.127323 3.056395 2.705560 3.756663 2.556105 9 C 2.879102 3.573896 2.676897 3.479649 2.777168 10 H 3.574046 4.424049 3.199753 4.043154 2.922172 11 C 2.676800 3.199426 3.146728 4.036515 3.448251 12 H 3.479543 4.042784 4.036576 5.000100 4.165254 13 H 2.776775 2.921477 3.447948 4.164836 4.023040 14 C 2.676855 3.199584 2.020507 2.457174 2.392348 15 H 3.479627 4.043031 2.457187 2.631810 2.545642 16 H 2.777113 2.921955 2.392329 2.545599 3.106660 6 7 8 9 10 6 C 0.000000 7 H 1.075989 0.000000 8 H 1.074245 1.801479 0.000000 9 C 2.676820 3.479545 2.776912 0.000000 10 H 3.199592 4.042911 2.921796 1.075850 0.000000 11 C 2.020534 2.457129 2.392363 1.389259 2.121251 12 H 2.457152 2.631566 2.545725 2.130159 2.437444 13 H 2.392257 2.545594 3.106622 2.127324 3.056398 14 C 3.146709 4.036562 3.447997 1.389262 2.121234 15 H 4.036495 5.000087 4.164871 2.130129 2.437355 16 H 3.448254 4.165270 4.023101 2.127315 3.056352 11 12 13 14 15 11 C 0.000000 12 H 1.075984 0.000000 13 H 1.074238 1.801490 0.000000 14 C 2.412339 3.378437 2.705586 0.000000 15 H 3.378419 4.251483 3.756693 1.075996 0.000000 16 H 2.705650 3.756731 2.556185 1.074234 1.801459 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 1.412507 0.000071 0.277679 2 1 0 1.804216 0.000159 1.279683 3 6 0 0.977148 -1.206146 -0.256688 4 1 0 1.300869 -2.125672 0.198770 5 1 0 0.823091 -1.278136 -1.317378 6 6 0 0.977043 1.206173 -0.256850 7 1 0 1.300668 2.125822 0.198413 8 1 0 0.822786 1.277969 -1.317535 9 6 0 -1.412531 -0.000007 -0.277644 10 1 0 -1.804444 0.000035 -1.279571 11 6 0 -0.977103 1.206133 0.256835 12 1 0 -1.300802 2.125744 -0.198441 13 1 0 -0.822730 1.277950 1.317494 14 6 0 -0.977055 -1.206206 0.256671 15 1 0 -1.300738 -2.125739 -0.198802 16 1 0 -0.822971 -1.278235 1.317355 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907330 4.0335197 2.4715909 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 231.7580749307 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Optimizing the Chair\chair_ts_b.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) = -231.619322469 A.U. after 1 cycles NFock= 1 Conv=0.72D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.14D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.74D-05 3.25D-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= 4.13D-10 5.48D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.04D-11 9.19D-07. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.39D-12 3.36D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.39D-14 7.50D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 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= 3.91D-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 7.77D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.89D-07. 32 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= 4.16D-16 Solved reduced A of dimension 302 with 51 vectors. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10053 -1.03226 -0.95522 -0.87203 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65470 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57223 -0.52886 -0.50793 -0.50754 -0.50298 Alpha occ. eigenvalues -- -0.47901 -0.33709 -0.28107 Alpha virt. eigenvalues -- 0.14415 0.20675 0.28002 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34109 0.37756 0.38024 Alpha virt. eigenvalues -- 0.38457 0.38823 0.41868 0.53029 0.53982 Alpha virt. eigenvalues -- 0.57310 0.57356 0.88001 0.88842 0.89369 Alpha virt. eigenvalues -- 0.93601 0.97945 0.98264 1.06958 1.07132 Alpha virt. eigenvalues -- 1.07492 1.09165 1.12131 1.14693 1.20026 Alpha virt. eigenvalues -- 1.26120 1.28952 1.29576 1.31545 1.33177 Alpha virt. eigenvalues -- 1.34293 1.38374 1.40630 1.41956 1.43379 Alpha virt. eigenvalues -- 1.45973 1.48851 1.61265 1.62739 1.67685 Alpha virt. eigenvalues -- 1.77720 1.95837 2.00057 2.28243 2.30803 Alpha virt. eigenvalues -- 2.75409 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303725 0.407692 0.438437 -0.044487 -0.049727 0.438468 2 H 0.407692 0.468731 -0.042378 -0.002379 0.002274 -0.042379 3 C 0.438437 -0.042378 5.373084 0.387643 0.397081 -0.112859 4 H -0.044487 -0.002379 0.387643 0.471776 -0.024078 0.003386 5 H -0.049727 0.002274 0.397081 -0.024078 0.474386 0.000554 6 C 0.438468 -0.042379 -0.112859 0.003386 0.000554 5.373125 7 H -0.044482 -0.002378 0.003386 -0.000062 -0.000042 0.387641 8 H -0.049725 0.002274 0.000554 -0.000042 0.001855 0.397081 9 C -0.052648 0.000010 -0.055788 0.001083 -0.006382 -0.055796 10 H 0.000010 0.000004 0.000218 -0.000016 0.000397 0.000216 11 C -0.055802 0.000216 -0.018452 0.000187 0.000460 0.093305 12 H 0.001083 -0.000016 0.000187 0.000000 -0.000011 -0.010549 13 H -0.006389 0.000398 0.000461 -0.000011 -0.000005 -0.021002 14 C -0.055796 0.000217 0.093352 -0.010551 -0.020995 -0.018454 15 H 0.001083 -0.000016 -0.010549 -0.000292 -0.000563 0.000187 16 H -0.006385 0.000397 -0.020998 -0.000563 0.000958 0.000460 7 8 9 10 11 12 1 C -0.044482 -0.049725 -0.052648 0.000010 -0.055802 0.001083 2 H -0.002378 0.002274 0.000010 0.000004 0.000216 -0.000016 3 C 0.003386 0.000554 -0.055788 0.000218 -0.018452 0.000187 4 H -0.000062 -0.000042 0.001083 -0.000016 0.000187 0.000000 5 H -0.000042 0.001855 -0.006382 0.000397 0.000460 -0.000011 6 C 0.387641 0.397081 -0.055796 0.000216 0.093305 -0.010549 7 H 0.471761 -0.024077 0.001083 -0.000016 -0.010551 -0.000292 8 H -0.024077 0.474384 -0.006385 0.000398 -0.020994 -0.000562 9 C 0.001083 -0.006385 5.303717 0.407693 0.438465 -0.044483 10 H -0.000016 0.000398 0.407693 0.468722 -0.042375 -0.002378 11 C -0.010551 -0.020994 0.438465 -0.042375 5.373112 0.387642 12 H -0.000292 -0.000562 -0.044483 -0.002378 0.387642 0.471755 13 H -0.000563 0.000959 -0.049726 0.002274 0.397085 -0.024075 14 C 0.000187 0.000461 0.438435 -0.042377 -0.112851 0.003385 15 H 0.000000 -0.000011 -0.044488 -0.002379 0.003386 -0.000062 16 H -0.000011 -0.000005 -0.049726 0.002274 0.000554 -0.000042 13 14 15 16 1 C -0.006389 -0.055796 0.001083 -0.006385 2 H 0.000398 0.000217 -0.000016 0.000397 3 C 0.000461 0.093352 -0.010549 -0.020998 4 H -0.000011 -0.010551 -0.000292 -0.000563 5 H -0.000005 -0.020995 -0.000563 0.000958 6 C -0.021002 -0.018454 0.000187 0.000460 7 H -0.000563 0.000187 0.000000 -0.000011 8 H 0.000959 0.000461 -0.000011 -0.000005 9 C -0.049726 0.438435 -0.044488 -0.049726 10 H 0.002274 -0.042377 -0.002379 0.002274 11 C 0.397085 -0.112851 0.003386 0.000554 12 H -0.024075 0.003385 -0.000062 -0.000042 13 H 0.474383 0.000556 -0.000042 0.001854 14 C 0.000556 5.373087 0.387642 0.397083 15 H -0.000042 0.387642 0.471782 -0.024080 16 H 0.001854 0.397083 -0.024080 0.474394 Mulliken charges: 1 1 C -0.225059 2 H 0.207332 3 C -0.433379 4 H 0.218406 5 H 0.223836 6 C -0.433385 7 H 0.218416 8 H 0.223836 9 C -0.225065 10 H 0.207337 11 C -0.433388 12 H 0.218417 13 H 0.223843 14 C -0.433383 15 H 0.218402 16 H 0.223835 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017727 3 C 0.008863 6 C 0.008867 9 C -0.017728 11 C 0.008872 14 C 0.008853 APT charges: 1 1 C -0.212450 2 H 0.027452 3 C 0.084218 4 H 0.017998 5 H -0.009717 6 C 0.084197 7 H 0.018018 8 H -0.009715 9 C -0.212428 10 H 0.027448 11 C 0.084191 12 H 0.018022 13 H -0.009712 14 C 0.084209 15 H 0.017992 16 H -0.009724 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.184998 3 C 0.092499 6 C 0.092500 9 C -0.184980 11 C 0.092501 14 C 0.092478 Electronic spatial extent (au): = 569.8967 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3750 YY= -35.6420 ZZ= -36.8762 XY= -0.0003 XZ= 2.0253 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4106 YY= 3.3224 ZZ= 2.0882 XY= -0.0003 XZ= 2.0253 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0018 YYY= 0.0022 ZZZ= 0.0002 XYY= 0.0002 XXY= -0.0004 XXZ= -0.0013 XZZ= 0.0004 YZZ= -0.0006 YYZ= 0.0000 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6634 YYYY= -308.2200 ZZZZ= -86.4958 XXXY= -0.0020 XXXZ= 13.2376 YYYX= -0.0009 YYYZ= 0.0001 ZZZX= 2.6539 ZZZY= 0.0001 XXYY= -111.4862 XXZZ= -73.4648 YYZZ= -68.8232 XXYZ= -0.0001 YYXZ= 4.0252 ZZXY= 0.0003 N-N= 2.317580749307D+02 E-N=-1.001856985820D+03 KE= 2.312267459881D+02 Exact polarizability: 64.161 0.000 70.941 5.801 0.000 49.764 Approx polarizability: 63.867 0.000 69.192 7.398 0.000 45.877 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 --- -817.9066 -2.5224 -0.0007 -0.0005 0.0002 0.9692 Low frequencies --- 2.2660 209.5186 395.9518 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0446103 2.5569951 0.4526966 Diagonal vibrational hyperpolarizability: -0.0080598 -0.0083420 -0.0024029 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 -- -817.9066 209.5186 395.9518 Red. masses -- 9.8852 2.2190 6.7655 Frc consts -- 3.8962 0.0574 0.6249 IR Inten -- 5.8552 1.5753 0.0000 Raman Activ -- 0.0000 0.0000 16.9201 Depolar (P) -- 0.2746 0.3544 0.3837 Depolar (U) -- 0.4308 0.5234 0.5546 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 -- 419.1910 422.0169 497.0581 Red. masses -- 4.3762 1.9980 1.8038 Frc consts -- 0.4531 0.2097 0.2626 IR Inten -- 0.0001 6.3579 0.0000 Raman Activ -- 17.2218 0.0003 3.8807 Depolar (P) -- 0.7500 0.7499 0.5425 Depolar (U) -- 0.8571 0.8571 0.7034 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 0.25 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 0.25 -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 -- 528.0550 574.7655 876.1761 Red. masses -- 1.5775 2.6371 1.6030 Frc consts -- 0.2592 0.5133 0.7250 IR Inten -- 1.2911 0.0000 171.6871 Raman Activ -- 0.0000 36.2058 0.0023 Depolar (P) -- 0.7500 0.7495 0.7250 Depolar (U) -- 0.8571 0.8568 0.8406 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 -0.01 2 1 0.36 0.00 -0.06 0.58 0.00 -0.13 -0.32 0.00 0.17 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 -0.36 -0.03 0.11 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 -0.36 0.03 0.11 8 1 -0.19 -0.27 0.01 -0.11 -0.11 0.09 0.14 0.03 -0.03 9 6 0.10 0.00 0.05 -0.22 0.00 -0.02 0.15 0.00 -0.02 10 1 0.36 0.00 -0.06 -0.58 0.00 0.13 -0.34 0.00 0.18 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 -0.37 -0.03 0.12 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 -0.37 0.03 0.12 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 -- 876.6355 905.2413 909.6220 Red. masses -- 1.3913 1.1815 1.1447 Frc consts -- 0.6300 0.5705 0.5580 IR Inten -- 0.0403 30.1967 0.0000 Raman Activ -- 9.7512 0.0000 0.7400 Depolar (P) -- 0.7222 0.5085 0.7500 Depolar (U) -- 0.8387 0.6742 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 0.05 0.00 -0.06 0.00 0.00 0.02 0.00 2 1 0.42 0.00 -0.16 0.00 -0.11 0.00 0.00 -0.06 0.00 3 6 0.01 -0.04 0.02 -0.02 0.04 0.01 -0.02 0.03 -0.04 4 1 0.31 -0.02 -0.16 -0.42 -0.02 0.17 -0.21 0.11 0.25 5 1 -0.14 0.06 0.04 -0.18 -0.03 0.05 0.29 -0.20 -0.07 6 6 0.01 0.04 0.02 0.02 0.04 -0.01 0.02 0.03 0.04 7 1 0.31 0.02 -0.16 0.42 -0.02 -0.17 0.21 0.11 -0.25 8 1 -0.14 -0.06 0.04 0.18 -0.03 -0.05 -0.29 -0.20 0.07 9 6 0.11 0.00 -0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 10 1 -0.41 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 -0.30 0.02 0.15 -0.42 -0.02 0.17 0.21 -0.11 -0.26 13 1 0.13 -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 -0.30 -0.02 0.15 0.42 -0.02 -0.17 -0.21 -0.11 0.26 16 1 0.13 0.06 -0.04 0.18 -0.03 -0.05 0.29 0.20 -0.07 13 14 15 A A A Frequencies -- 1019.1264 1087.1859 1097.1326 Red. masses -- 1.2973 1.9467 1.2732 Frc consts -- 0.7939 1.3557 0.9029 IR Inten -- 3.4860 0.0000 38.4275 Raman Activ -- 0.0000 36.3942 0.0000 Depolar (P) -- 0.4280 0.1282 0.7172 Depolar (U) -- 0.5995 0.2273 0.8353 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 0.02 -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 -0.02 -0.15 0.23 0.14 0.22 -0.28 -0.12 -0.14 0.20 8 1 0.24 0.29 -0.10 0.02 -0.09 -0.01 0.24 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 -0.19 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 0.02 -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 0.24 -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 -0.02 -0.15 0.23 -0.14 -0.22 0.28 -0.12 -0.14 0.20 16 1 0.24 0.29 -0.10 -0.02 0.09 0.01 0.25 0.08 -0.05 16 17 18 A A A Frequencies -- 1107.4140 1135.3591 1137.2688 Red. masses -- 1.0524 1.7028 1.0261 Frc consts -- 0.7604 1.2933 0.7819 IR Inten -- 0.0001 4.2895 2.7747 Raman Activ -- 3.5576 0.0000 0.0000 Depolar (P) -- 0.7500 0.6125 0.6309 Depolar (U) -- 0.8571 0.7597 0.7737 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 0.10 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 0.09 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 -0.26 0.09 -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 -- 1164.9308 1221.9381 1247.3339 Red. masses -- 1.2573 1.1709 1.2330 Frc consts -- 1.0053 1.0301 1.1303 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9763 12.5974 7.7154 Depolar (P) -- 0.6645 0.0862 0.7500 Depolar (U) -- 0.7984 0.1587 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 -- 1267.1179 1367.8572 1391.5371 Red. masses -- 1.3423 1.4595 1.8721 Frc consts -- 1.2698 1.6089 2.1358 IR Inten -- 6.1998 2.9392 0.0000 Raman Activ -- 0.0000 0.0000 23.8832 Depolar (P) -- 0.7054 0.2813 0.2107 Depolar (U) -- 0.8272 0.4390 0.3481 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 -- 1411.8896 1414.4019 1575.2359 Red. masses -- 1.3654 1.9620 1.4007 Frc consts -- 1.6036 2.3126 2.0478 IR Inten -- 0.0000 1.1727 4.9106 Raman Activ -- 26.1122 0.0001 0.0000 Depolar (P) -- 0.7500 0.7452 0.5293 Depolar (U) -- 0.8571 0.8540 0.6922 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 0.20 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 0.04 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 -0.04 -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 -- 1605.9681 1677.7179 1679.4593 Red. masses -- 1.2441 1.4323 1.2232 Frc consts -- 1.8904 2.3752 2.0327 IR Inten -- 0.0000 0.1986 11.5203 Raman Activ -- 18.3154 0.0000 0.0001 Depolar (P) -- 0.7500 0.7001 0.7470 Depolar (U) -- 0.8571 0.8236 0.8552 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 0.32 -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 0.32 8 1 0.08 0.26 0.02 0.11 0.34 0.03 -0.07 -0.33 -0.05 9 6 0.00 0.10 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 0.33 -0.05 14 6 0.00 0.00 -0.02 -0.01 -0.07 0.03 -0.01 0.06 -0.03 15 1 0.07 -0.19 0.29 0.01 0.08 -0.29 0.07 -0.15 0.32 16 1 -0.08 -0.26 -0.02 0.11 0.34 0.03 -0.07 -0.33 -0.05 31 32 33 A A A Frequencies -- 1680.7077 1732.0101 3299.2144 Red. masses -- 1.2186 2.5170 1.0604 Frc consts -- 2.0281 4.4488 6.8008 IR Inten -- 0.0001 0.0000 18.9854 Raman Activ -- 18.7563 3.3325 0.0354 Depolar (P) -- 0.7470 0.7500 0.7403 Depolar (U) -- 0.8552 0.8571 0.8508 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 -0.11 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 -0.33 -0.03 -0.02 -0.22 0.11 -0.33 0.17 5 1 0.07 -0.32 0.05 0.04 -0.32 0.06 -0.05 -0.01 -0.26 6 6 0.01 -0.06 0.03 -0.02 0.11 -0.03 0.00 -0.03 0.01 7 1 -0.06 0.15 -0.33 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 -0.11 -0.03 0.00 0.03 0.01 12 1 0.06 0.15 0.33 0.03 0.02 0.22 0.11 -0.31 0.16 13 1 -0.07 0.32 -0.05 -0.04 0.32 -0.06 -0.04 -0.01 -0.25 14 6 -0.01 0.06 -0.03 0.02 -0.11 0.03 0.00 -0.03 0.01 15 1 0.06 -0.15 0.33 -0.03 0.02 -0.22 0.11 0.33 0.17 16 1 -0.07 -0.32 -0.05 0.04 0.32 0.06 -0.05 0.01 -0.26 34 35 36 A A A Frequencies -- 3299.7052 3304.0125 3306.0704 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7927 6.8396 6.8074 IR Inten -- 0.0139 0.0013 42.1653 Raman Activ -- 48.6576 148.9587 0.0040 Depolar (P) -- 0.7500 0.2691 0.2286 Depolar (U) -- 0.8571 0.4241 0.3722 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 0.01 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 -0.31 0.04 0.01 0.23 0.05 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 0.33 0.04 -0.01 0.23 -0.06 0.02 -0.33 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 0.01 -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 0.33 -0.17 0.10 -0.29 0.15 -0.11 0.31 -0.16 13 1 0.05 0.01 0.33 -0.04 -0.01 -0.23 0.06 0.02 0.34 14 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 15 1 0.11 0.31 0.16 0.10 0.29 0.15 0.11 0.31 0.16 16 1 -0.05 0.01 -0.31 -0.04 0.01 -0.23 -0.05 0.02 -0.33 37 38 39 A A A Frequencies -- 3316.9044 3319.4879 3372.5150 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0508 7.0350 7.4694 IR Inten -- 26.5804 0.0000 6.2394 Raman Activ -- 0.0006 320.1896 0.0007 Depolar (P) -- 0.0784 0.1413 0.6503 Depolar (U) -- 0.1455 0.2476 0.7881 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 -0.02 -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 0.01 -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 -0.02 0.26 -0.06 0.03 -0.36 40 41 42 A A A Frequencies -- 3378.1438 3378.5068 3383.0247 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4939 7.4889 7.4996 IR Inten -- 0.0003 0.0000 43.2972 Raman Activ -- 124.6938 93.3214 0.0008 Depolar (P) -- 0.6440 0.7495 0.6749 Depolar (U) -- 0.7834 0.8568 0.8059 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 -0.01 -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 -0.27 0.13 -0.10 0.29 -0.14 -0.09 0.27 -0.13 5 1 0.05 0.03 0.33 -0.06 -0.03 -0.39 -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 0.30 0.14 0.09 0.26 0.12 -0.09 -0.27 -0.13 8 1 0.06 -0.03 0.37 0.05 -0.02 0.35 -0.06 0.03 -0.36 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 0.01 -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 -0.09 0.27 -0.13 0.10 -0.29 0.14 -0.09 0.27 -0.13 13 1 -0.05 -0.03 -0.33 0.06 0.03 0.39 -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 -0.10 -0.30 -0.14 -0.09 -0.26 -0.13 -0.09 -0.27 -0.13 16 1 -0.06 0.03 -0.37 -0.05 0.02 -0.35 -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 -- 393.12703 447.43582 730.19415 X 0.99990 -0.00001 0.01382 Y 0.00001 1.00000 0.00000 Z -0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19358 0.11862 Rotational constants (GHZ): 4.59073 4.03352 2.47159 1 imaginary frequencies ignored. Zero-point vibrational energy 400709.6 (Joules/Mol) 95.77189 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.45 569.69 603.12 607.19 715.15 (Kelvin) 759.75 826.96 1260.62 1261.28 1302.44 1308.74 1466.29 1564.22 1578.53 1593.32 1633.53 1636.27 1676.07 1758.09 1794.63 1823.10 1968.04 2002.11 2031.39 2035.01 2266.41 2310.63 2413.86 2416.36 2418.16 2491.97 4746.83 4747.53 4753.73 4756.69 4772.28 4776.00 4852.29 4860.39 4860.91 4867.41 Zero-point correction= 0.152622 (Hartree/Particle) Thermal correction to Energy= 0.157982 Thermal correction to Enthalpy= 0.158926 Thermal correction to Gibbs Free Energy= 0.124116 Sum of electronic and zero-point Energies= -231.466700 Sum of electronic and thermal Energies= -231.461341 Sum of electronic and thermal Enthalpies= -231.460396 Sum of electronic and thermal Free Energies= -231.495206 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.849 73.263 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.887 7.780 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.814072D-57 -57.089337 -131.453056 Total V=0 0.129378D+14 13.111859 30.191172 Vib (Bot) 0.217104D-69 -69.663332 -160.405749 Vib (Bot) 1 0.948148D+00 -0.023124 -0.053245 Vib (Bot) 2 0.451477D+00 -0.345365 -0.795232 Vib (Bot) 3 0.419136D+00 -0.377645 -0.869561 Vib (Bot) 4 0.415430D+00 -0.381502 -0.878442 Vib (Bot) 5 0.331514D+00 -0.479498 -1.104085 Vib (Bot) 6 0.303413D+00 -0.517966 -1.192662 Vib (Bot) 7 0.266509D+00 -0.574288 -1.322347 Vib (V=0) 0.345036D+01 0.537864 1.238479 Vib (V=0) 1 0.157191D+01 0.196427 0.452289 Vib (V=0) 2 0.117367D+01 0.069546 0.160135 Vib (V=0) 3 0.115244D+01 0.061617 0.141879 Vib (V=0) 4 0.115006D+01 0.060722 0.139817 Vib (V=0) 5 0.109992D+01 0.041360 0.095236 Vib (V=0) 6 0.108486D+01 0.035373 0.081449 Vib (V=0) 7 0.106659D+01 0.027999 0.064469 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128291D+06 5.108197 11.762059 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004702 0.000002108 -0.000018860 2 1 0.000001912 0.000000412 0.000002937 3 6 -0.000020046 0.000009014 0.000000771 4 1 -0.000001034 -0.000002601 -0.000000781 5 1 0.000000575 -0.000003737 -0.000008376 6 6 0.000006987 0.000000024 -0.000001826 7 1 0.000002555 0.000000065 0.000003668 8 1 -0.000004591 0.000004350 0.000002053 9 6 0.000013748 -0.000003695 0.000002573 10 1 0.000005107 -0.000002645 0.000002297 11 6 -0.000000575 -0.000007482 0.000005173 12 1 0.000001117 0.000001898 -0.000007782 13 1 -0.000004087 0.000001314 -0.000002679 14 6 -0.000015670 -0.000005045 0.000015111 15 1 -0.000000095 0.000002866 -0.000000261 16 1 0.000009396 0.000003155 0.000005982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020046 RMS 0.000006694 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018576 RMS 0.000003797 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 --- -0.06237 0.00599 0.00965 0.01193 0.01323 Eigenvalues --- 0.01574 0.01931 0.02570 0.02660 0.03265 Eigenvalues --- 0.03457 0.03676 0.04931 0.05374 0.06028 Eigenvalues --- 0.06326 0.06664 0.06823 0.07271 0.08296 Eigenvalues --- 0.08637 0.09165 0.09746 0.12591 0.13757 Eigenvalues --- 0.14176 0.16949 0.17204 0.29884 0.33971 Eigenvalues --- 0.36126 0.37537 0.38733 0.38943 0.39178 Eigenvalues --- 0.39195 0.39390 0.39670 0.39827 0.45608 Eigenvalues --- 0.51536 0.54442 Eigenvectors required to have negative eigenvalues: R6 R9 D24 A25 A17 1 0.55827 -0.40198 0.15231 0.14885 0.14409 R15 R2 R14 R3 D37 1 -0.14407 -0.14382 0.14020 0.13908 0.13603 Angle between quadratic step and forces= 65.33 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012821 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 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R2 2.62532 0.00001 0.00000 0.00001 0.00001 2.62534 R3 2.62531 0.00000 0.00000 0.00002 0.00002 2.62534 R4 2.03334 0.00000 0.00000 0.00000 0.00000 2.03333 R5 2.03001 0.00001 0.00000 0.00001 0.00001 2.03002 R6 3.81821 -0.00002 0.00000 -0.00014 -0.00014 3.81806 R7 2.03333 0.00000 0.00000 0.00001 0.00001 2.03333 R8 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R9 3.81826 0.00000 0.00000 -0.00019 -0.00019 3.81806 R10 4.52071 0.00000 0.00000 -0.00001 -0.00001 4.52070 R11 4.52091 -0.00001 0.00000 -0.00021 -0.00021 4.52070 R12 4.81072 0.00000 0.00000 -0.00012 -0.00012 4.81060 R13 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R14 2.62532 0.00000 0.00000 0.00002 0.00002 2.62534 R15 2.62532 0.00001 0.00000 0.00001 0.00001 2.62534 R16 2.03332 0.00000 0.00000 0.00002 0.00002 2.03333 R17 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R18 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R19 2.03001 0.00001 0.00000 0.00001 0.00001 2.03002 A1 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 A2 2.06281 0.00000 0.00000 0.00001 0.00001 2.06283 A3 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A4 2.07703 0.00000 0.00000 0.00004 0.00004 2.07707 A5 2.07478 0.00000 0.00000 -0.00004 -0.00004 2.07474 A6 1.77766 0.00000 0.00000 -0.00003 -0.00003 1.77762 A7 1.98650 0.00000 0.00000 0.00002 0.00002 1.98651 A8 1.75525 0.00000 0.00000 0.00003 0.00003 1.75528 A9 1.68320 0.00000 0.00000 -0.00004 -0.00004 1.68316 A10 2.07710 0.00000 0.00000 -0.00002 -0.00002 2.07707 A11 2.07480 0.00000 0.00000 -0.00006 -0.00006 2.07474 A12 1.77758 0.00000 0.00000 0.00004 0.00004 1.77762 A13 1.57945 0.00000 0.00000 0.00008 0.00008 1.57954 A14 1.98650 0.00000 0.00000 0.00001 0.00001 1.98651 A15 1.75518 0.00000 0.00000 0.00011 0.00011 1.75528 A16 1.49290 0.00000 0.00000 0.00007 0.00007 1.49297 A17 2.14094 0.00000 0.00000 -0.00003 -0.00003 2.14092 A18 1.27447 0.00000 0.00000 0.00004 0.00004 1.27451 A19 2.06284 0.00000 0.00000 -0.00001 -0.00001 2.06283 A20 2.06281 0.00000 0.00000 0.00002 0.00002 2.06283 A21 2.10317 0.00000 0.00000 -0.00002 -0.00002 2.10314 A22 1.77760 0.00000 0.00000 0.00002 0.00002 1.77762 A23 1.75521 0.00000 0.00000 0.00008 0.00008 1.75528 A24 1.57949 0.00000 0.00000 0.00004 0.00004 1.57954 A25 2.14081 0.00000 0.00000 0.00011 0.00011 2.14092 A26 2.07709 0.00000 0.00000 -0.00002 -0.00002 2.07707 A27 2.07481 0.00000 0.00000 -0.00006 -0.00006 2.07474 A28 1.98654 0.00000 0.00000 -0.00003 -0.00003 1.98651 A29 1.77770 0.00000 0.00000 -0.00007 -0.00007 1.77762 A30 1.75527 0.00000 0.00000 0.00002 0.00002 1.75528 A31 1.68318 0.00000 0.00000 -0.00002 -0.00002 1.68316 A32 2.07702 0.00000 0.00000 0.00005 0.00005 2.07707 A33 2.07479 0.00000 0.00000 -0.00005 -0.00005 2.07474 A34 1.98648 0.00000 0.00000 0.00004 0.00004 1.98651 D1 -0.31555 0.00000 0.00000 -0.00001 -0.00001 -0.31556 D2 -2.87098 0.00000 0.00000 -0.00006 -0.00006 -2.87103 D3 1.59222 0.00000 0.00000 0.00002 0.00002 1.59224 D4 -3.10259 0.00000 0.00000 -0.00009 -0.00009 -3.10268 D5 0.62517 -0.00001 0.00000 -0.00014 -0.00014 0.62503 D6 -1.19482 0.00000 0.00000 -0.00006 -0.00006 -1.19487 D7 0.31558 0.00000 0.00000 -0.00002 -0.00002 0.31556 D8 2.87118 0.00000 0.00000 -0.00015 -0.00015 2.87103 D9 -1.59208 0.00000 0.00000 -0.00017 -0.00017 -1.59224 D10 -1.17093 0.00000 0.00000 -0.00015 -0.00015 -1.17108 D11 3.10263 0.00000 0.00000 0.00006 0.00006 3.10268 D12 -0.62496 0.00000 0.00000 -0.00007 -0.00007 -0.62503 D13 1.19496 0.00000 0.00000 -0.00009 -0.00009 1.19487 D14 1.61611 0.00000 0.00000 -0.00007 -0.00007 1.61604 D15 0.95931 0.00000 0.00000 0.00019 0.00019 0.95950 D16 3.10431 0.00000 0.00000 0.00023 0.00023 3.10453 D17 -1.15866 0.00000 0.00000 0.00027 0.00027 -1.15839 D18 3.10430 0.00000 0.00000 0.00024 0.00024 3.10453 D19 -1.03389 0.00000 0.00000 0.00027 0.00027 -1.03362 D20 0.98633 0.00000 0.00000 0.00031 0.00031 0.98664 D21 -1.15864 0.00000 0.00000 0.00025 0.00025 -1.15839 D22 0.98635 0.00000 0.00000 0.00029 0.00029 0.98664 D23 3.00657 0.00000 0.00000 0.00033 0.00033 3.00690 D24 2.24446 0.00000 0.00000 0.00000 0.00000 2.24446 D25 -1.45417 0.00000 0.00000 -0.00013 -0.00013 -1.45430 D26 0.29964 0.00000 0.00000 -0.00004 -0.00004 0.29960 D27 -0.95964 0.00000 0.00000 0.00014 0.00014 -0.95950 D28 -3.10466 0.00000 0.00000 0.00012 0.00012 -3.10453 D29 -3.10465 0.00000 0.00000 0.00012 0.00012 -3.10453 D30 1.03352 0.00000 0.00000 0.00010 0.00010 1.03362 D31 -1.59230 0.00000 0.00000 0.00005 0.00005 -1.59224 D32 -1.17117 0.00000 0.00000 0.00009 0.00009 -1.17108 D33 0.31541 0.00000 0.00000 0.00015 0.00015 0.31556 D34 2.87109 0.00000 0.00000 -0.00005 -0.00005 2.87103 D35 1.19487 0.00000 0.00000 0.00001 0.00001 1.19487 D36 1.61599 0.00000 0.00000 0.00004 0.00004 1.61604 D37 3.10257 0.00000 0.00000 0.00011 0.00011 3.10268 D38 -0.62494 0.00000 0.00000 -0.00010 -0.00010 -0.62503 D39 1.59244 0.00000 0.00000 -0.00019 -0.00019 1.59224 D40 -0.31538 0.00000 0.00000 -0.00019 -0.00019 -0.31556 D41 -2.87076 -0.00001 0.00000 -0.00028 -0.00028 -2.87103 D42 -1.19473 0.00000 0.00000 -0.00014 -0.00014 -1.19487 D43 -3.10254 0.00000 0.00000 -0.00014 -0.00014 -3.10268 D44 0.62526 -0.00001 0.00000 -0.00023 -0.00023 0.62503 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000477 0.001800 YES RMS Displacement 0.000128 0.001200 YES Predicted change in Energy=-9.041099D-09 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(3,14) 2.0205 -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(6,11) 2.0205 -DE/DX = 0.0 ! ! R10 R(6,13) 2.3923 -DE/DX = 0.0 ! ! R11 R(8,11) 2.3924 -DE/DX = 0.0 ! ! R12 R(8,12) 2.5457 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0758 -DE/DX = 0.0 ! ! R14 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R15 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R16 R(11,12) 1.076 -DE/DX = 0.0 ! ! R17 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R18 R(14,15) 1.076 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1908 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1905 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5011 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0052 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8762 -DE/DX = 0.0 ! ! A6 A(1,3,14) 101.8523 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8179 -DE/DX = 0.0 ! ! A8 A(4,3,14) 100.5685 -DE/DX = 0.0 ! ! A9 A(5,3,14) 96.4401 -DE/DX = 0.0 ! ! A10 A(1,6,7) 119.009 -DE/DX = 0.0 ! ! A11 A(1,6,8) 118.8773 -DE/DX = 0.0 ! ! A12 A(1,6,11) 101.8481 -DE/DX = 0.0 ! ! A13 A(1,6,13) 90.4961 -DE/DX = 0.0 ! ! A14 A(7,6,8) 113.8183 -DE/DX = 0.0 ! ! A15 A(7,6,11) 100.5641 -DE/DX = 0.0 ! ! A16 A(7,6,13) 85.537 -DE/DX = 0.0 ! ! A17 A(8,6,13) 122.667 -DE/DX = 0.0 ! ! A18 A(6,8,12) 73.0218 -DE/DX = 0.0 ! ! A19 A(10,9,11) 118.192 -DE/DX = 0.0 ! ! A20 A(10,9,14) 118.1901 -DE/DX = 0.0 ! ! A21 A(11,9,14) 120.5026 -DE/DX = 0.0 ! ! A22 A(6,11,9) 101.8491 -DE/DX = 0.0 ! ! A23 A(6,11,12) 100.5659 -DE/DX = 0.0 ! ! A24 A(8,11,9) 90.4982 -DE/DX = 0.0 ! ! A25 A(8,11,13) 122.6591 -DE/DX = 0.0 ! ! A26 A(9,11,12) 119.0085 -DE/DX = 0.0 ! ! A27 A(9,11,13) 118.8777 -DE/DX = 0.0 ! ! A28 A(12,11,13) 113.8204 -DE/DX = 0.0 ! ! A29 A(3,14,9) 101.8546 -DE/DX = 0.0 ! ! A30 A(3,14,15) 100.5693 -DE/DX = 0.0 ! ! A31 A(3,14,16) 96.4389 -DE/DX = 0.0 ! ! A32 A(9,14,15) 119.0046 -DE/DX = 0.0 ! ! A33 A(9,14,16) 118.8769 -DE/DX = 0.0 ! ! A34 A(15,14,16) 113.8167 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -18.0797 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -164.4949 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) 91.2277 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -177.7653 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 35.8195 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) -68.4579 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 18.0817 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 164.5067 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -91.2192 -DE/DX = 0.0 ! ! D10 D(2,1,6,13) -67.0895 -DE/DX = 0.0 ! ! D11 D(3,1,6,7) 177.7673 -DE/DX = 0.0 ! ! D12 D(3,1,6,8) -35.8076 -DE/DX = 0.0 ! ! D13 D(3,1,6,11) 68.4664 -DE/DX = 0.0 ! ! D14 D(3,1,6,13) 92.5962 -DE/DX = 0.0 ! ! D15 D(1,3,14,9) 54.9644 -DE/DX = 0.0 ! ! D16 D(1,3,14,15) 177.8636 -DE/DX = 0.0 ! ! D17 D(1,3,14,16) -66.3863 -DE/DX = 0.0 ! ! D18 D(4,3,14,9) 177.8632 -DE/DX = 0.0 ! ! D19 D(4,3,14,15) -59.2376 -DE/DX = 0.0 ! ! D20 D(4,3,14,16) 56.5125 -DE/DX = 0.0 ! ! D21 D(5,3,14,9) -66.3854 -DE/DX = 0.0 ! ! D22 D(5,3,14,15) 56.5139 -DE/DX = 0.0 ! ! D23 D(5,3,14,16) 172.264 -DE/DX = 0.0 ! ! D24 D(1,6,8,12) 128.598 -DE/DX = 0.0 ! ! D25 D(7,6,8,12) -83.3179 -DE/DX = 0.0 ! ! D26 D(13,6,8,12) 17.1681 -DE/DX = 0.0 ! ! D27 D(1,6,11,9) -54.9835 -DE/DX = 0.0 ! ! D28 D(1,6,11,12) -177.8838 -DE/DX = 0.0 ! ! D29 D(7,6,11,9) -177.8833 -DE/DX = 0.0 ! ! D30 D(7,6,11,12) 59.2164 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) -91.2318 -DE/DX = 0.0 ! ! D32 D(10,9,11,8) -67.103 -DE/DX = 0.0 ! ! D33 D(10,9,11,12) 18.0717 -DE/DX = 0.0 ! ! D34 D(10,9,11,13) 164.5011 -DE/DX = 0.0 ! ! D35 D(14,9,11,6) 68.4609 -DE/DX = 0.0 ! ! D36 D(14,9,11,8) 92.5896 -DE/DX = 0.0 ! ! D37 D(14,9,11,12) 177.7644 -DE/DX = 0.0 ! ! D38 D(14,9,11,13) -35.8062 -DE/DX = 0.0 ! ! D39 D(10,9,14,3) 91.24 -DE/DX = 0.0 ! ! D40 D(10,9,14,15) -18.0697 -DE/DX = 0.0 ! ! D41 D(10,9,14,16) -164.4823 -DE/DX = 0.0 ! ! D42 D(11,9,14,3) -68.453 -DE/DX = 0.0 ! ! D43 D(11,9,14,15) -177.7627 -DE/DX = 0.0 ! ! D44 D(11,9,14,16) 35.8246 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-270|Freq|RHF|3-21G|C6H10|XO213|24-Nov-2015| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Tit le Card Required||0,1|C,0.6519773177,0.0807342725,1.2808975947|H,0.886 1103196,1.0193159256,1.75174191|C,-0.6496174377,-0.3952733702,1.377405 3371|H,-1.2970055099,0.0062756949,2.1372814998|H,-0.8442080308,-1.4250 662508,1.1415262122|C,1.4998627534,-0.3821896,0.2824863406|H,2.4912477 407,0.0292657556,0.2075646975|H,1.4333055116,-1.4111621962,-0.01882356 9|C,-0.6519171157,-0.0806958959,-1.2809426993|H,-0.8860213053,-1.01917 1692,-1.7520166482|C,0.6496465183,0.39541219,-1.3773406101|H,1.2971313 752,-0.0059580039,-2.137213497|H,0.8442237591,1.4251309482,-1.14110905 85|C,-1.499896254,0.3820142278,-0.2825039325|H,-2.4912157494,-0.029639 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Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 24 15:20:51 2015.