Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5148. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 02-Feb-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\chairboat\chair_TS_optfreq.chk Default route: MaxDisk=10GB ---------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq rhf/3-21g geom=connectivity ---------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1,140=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=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------ chair TS opt ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.63739 0.26174 0.24883 H 1.5412 1.29403 -0.03149 H 2.49944 -0.26848 -0.10529 C 0.67997 -0.35934 1.03982 H 0.82896 -1.39508 1.28892 C -0.45713 0.26868 1.53039 H -1.16739 -0.25634 2.1383 H -0.65796 1.30131 1.31409 C -1.63739 -0.26174 -0.24883 H -1.5412 -1.29403 0.03149 H -2.49944 0.26848 0.10529 C -0.67997 0.35934 -1.03982 H -0.82896 1.39508 -1.28892 C 0.45713 -0.26868 -1.53039 H 1.16739 0.25634 -2.1383 H 0.65796 -1.30131 -1.31409 Add virtual bond connecting atoms C9 and C6 Dist= 4.16D+00. Add virtual bond connecting atoms C14 and C1 Dist= 4.16D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.074 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0722 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3885 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.2 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0756 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3885 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0722 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.074 calculate D2E/DX2 analytically ! ! R9 R(6,9) 2.2 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.074 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0722 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.3885 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0756 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.3885 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0722 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.074 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.4591 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.1212 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 88.4298 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 121.4197 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 92.579 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 89.0226 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 117.8473 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 124.3054 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 117.8473 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 121.4197 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 121.1212 calculate D2E/DX2 analytically ! ! A12 A(4,6,9) 92.5541 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 117.4591 calculate D2E/DX2 analytically ! ! A14 A(7,6,9) 89.1459 calculate D2E/DX2 analytically ! ! A15 A(8,6,9) 88.2016 calculate D2E/DX2 analytically ! ! A16 A(6,9,10) 88.4298 calculate D2E/DX2 analytically ! ! A17 A(6,9,11) 92.579 calculate D2E/DX2 analytically ! ! A18 A(6,9,12) 89.0226 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 117.4591 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 121.1212 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 121.4197 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 117.8473 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 124.3054 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 117.8473 calculate D2E/DX2 analytically ! ! A25 A(1,14,12) 92.5541 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 89.1459 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 88.2016 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 121.4197 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 121.1212 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 117.4591 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) 92.4251 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) -87.5749 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,12) -65.4677 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) 55.946 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) 173.4534 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,12) 177.1115 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) -61.4747 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) 56.0326 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,12) 55.7029 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,15) 177.1166 calculate D2E/DX2 analytically ! ! D15 D(4,1,14,16) -65.3761 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) -180.0 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 0.0 calculate D2E/DX2 analytically ! ! D18 D(1,4,6,9) 89.4405 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,7) 0.0 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,8) 180.0 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,9) -90.5595 calculate D2E/DX2 analytically ! ! D22 D(4,6,9,10) 65.4677 calculate D2E/DX2 analytically ! ! D23 D(4,6,9,11) -177.1115 calculate D2E/DX2 analytically ! ! D24 D(4,6,9,12) -55.7029 calculate D2E/DX2 analytically ! ! D25 D(7,6,9,10) -55.946 calculate D2E/DX2 analytically ! ! D26 D(7,6,9,11) 61.4747 calculate D2E/DX2 analytically ! ! D27 D(7,6,9,12) -177.1166 calculate D2E/DX2 analytically ! ! D28 D(8,6,9,10) -173.4534 calculate D2E/DX2 analytically ! ! D29 D(8,6,9,11) -56.0326 calculate D2E/DX2 analytically ! ! D30 D(8,6,9,12) 65.3761 calculate D2E/DX2 analytically ! ! D31 D(6,9,12,13) -92.4251 calculate D2E/DX2 analytically ! ! D32 D(6,9,12,14) 87.5749 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,13) -180.0 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,14) 0.0 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,13) 0.0 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,14) 180.0 calculate D2E/DX2 analytically ! ! D37 D(9,12,14,1) -89.4405 calculate D2E/DX2 analytically ! ! D38 D(9,12,14,15) 180.0 calculate D2E/DX2 analytically ! ! D39 D(9,12,14,16) 0.0 calculate D2E/DX2 analytically ! ! D40 D(13,12,14,1) 90.5595 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,15) 0.0 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,16) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.637394 0.261745 0.248832 2 1 0 1.541197 1.294026 -0.031491 3 1 0 2.499443 -0.268479 -0.105288 4 6 0 0.679971 -0.359341 1.039820 5 1 0 0.828957 -1.395082 1.288922 6 6 0 -0.457131 0.268680 1.530390 7 1 0 -1.167388 -0.256338 2.138302 8 1 0 -0.657962 1.301308 1.314089 9 6 0 -1.637394 -0.261745 -0.248832 10 1 0 -1.541197 -1.294026 0.031491 11 1 0 -2.499443 0.268479 0.105288 12 6 0 -0.679971 0.359341 -1.039820 13 1 0 -0.828957 1.395082 -1.288922 14 6 0 0.457131 -0.268680 -1.530390 15 1 0 1.167388 0.256338 -2.138302 16 1 0 0.657962 -1.301308 -1.314089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073983 0.000000 3 H 1.072225 1.834422 0.000000 4 C 1.388549 2.150126 2.151745 0.000000 5 H 2.116703 3.079299 2.450220 1.075643 0.000000 6 C 2.455498 2.735712 3.421302 1.388549 2.116703 7 H 3.421302 3.801061 4.298778 2.151745 2.450220 8 H 2.735712 2.578166 3.801061 2.150126 3.079299 9 C 3.353497 3.545575 4.139331 2.653361 3.119620 10 H 3.545575 4.025312 4.170998 2.612269 2.684954 11 H 4.139331 4.170998 5.032049 3.372859 3.904699 12 C 2.653361 2.612269 3.372859 2.586667 3.282972 13 H 3.119620 2.684954 3.904699 3.282972 4.144753 14 C 2.200000 2.421559 2.490372 2.581444 3.058685 15 H 2.432970 2.378063 2.486554 3.273698 3.819371 16 H 2.417673 3.026701 2.432896 2.535482 2.610306 6 7 8 9 10 6 C 0.000000 7 H 1.072225 0.000000 8 H 1.073983 1.834422 0.000000 9 C 2.200000 2.432970 2.417673 0.000000 10 H 2.421559 2.378063 3.026701 1.073983 0.000000 11 H 2.490372 2.486554 2.432896 1.072225 1.834422 12 C 2.581444 3.273698 2.535482 1.388549 2.150126 13 H 3.058685 3.819371 2.610306 2.116703 3.079299 14 C 3.239290 4.012295 3.435018 2.455498 2.735712 15 H 4.012295 4.899323 4.042631 3.421302 3.801061 16 H 3.435018 4.042631 3.925886 2.735712 2.578166 11 12 13 14 15 11 H 0.000000 12 C 2.151745 0.000000 13 H 2.450220 1.075643 0.000000 14 C 3.421302 1.388549 2.116703 0.000000 15 H 4.298778 2.151745 2.450220 1.072225 0.000000 16 H 3.801061 2.150126 3.079299 1.073983 1.834422 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 1.637394 0.261745 0.248832 2 1 0 1.541197 1.294026 -0.031491 3 1 0 2.499443 -0.268479 -0.105288 4 6 0 0.679971 -0.359341 1.039820 5 1 0 0.828957 -1.395082 1.288922 6 6 0 -0.457131 0.268680 1.530390 7 1 0 -1.167388 -0.256338 2.138302 8 1 0 -0.657962 1.301308 1.314089 9 6 0 -1.637394 -0.261745 -0.248832 10 1 0 -1.541197 -1.294026 0.031491 11 1 0 -2.499443 0.268479 0.105288 12 6 0 -0.679971 0.359341 -1.039820 13 1 0 -0.828957 1.395082 -1.288922 14 6 0 0.457131 -0.268680 -1.530390 15 1 0 1.167388 0.256338 -2.138302 16 1 0 0.657962 -1.301308 -1.314089 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4422940 4.0854774 2.4947359 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 231.5098211730 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= 6.74D-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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (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) = -231.573124240 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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= 4.86D-02 8.51D-02. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 1.42D-03 1.55D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 3.65D-05 1.54D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 4.99D-07 1.06D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 5.08D-09 1.35D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 4.32D-11 1.05D-06. 24 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 3.04D-13 9.71D-08. 5 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 1.89D-15 6.40D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 173 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) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17350 -11.17318 -11.16825 -11.16806 -11.15429 Alpha occ. eigenvalues -- -11.15386 -1.09943 -1.02649 -0.95315 -0.87154 Alpha occ. eigenvalues -- -0.76220 -0.75592 -0.65403 -0.63822 -0.61577 Alpha occ. eigenvalues -- -0.58139 -0.54138 -0.51749 -0.50128 -0.49980 Alpha occ. eigenvalues -- -0.48540 -0.29115 -0.27977 Alpha virt. eigenvalues -- 0.13602 0.19094 0.26833 0.27580 0.28079 Alpha virt. eigenvalues -- 0.29454 0.33385 0.34014 0.36966 0.37303 Alpha virt. eigenvalues -- 0.38499 0.38969 0.42545 0.52832 0.55716 Alpha virt. eigenvalues -- 0.57497 0.61043 0.89131 0.89602 0.91122 Alpha virt. eigenvalues -- 0.94446 0.96315 1.00435 1.04290 1.05155 Alpha virt. eigenvalues -- 1.06038 1.08898 1.12730 1.14753 1.18391 Alpha virt. eigenvalues -- 1.22452 1.29318 1.30755 1.32422 1.34759 Alpha virt. eigenvalues -- 1.35741 1.37266 1.41893 1.42345 1.42890 Alpha virt. eigenvalues -- 1.48723 1.55570 1.60863 1.64346 1.72406 Alpha virt. eigenvalues -- 1.79250 1.83220 2.15239 2.17660 2.26582 Alpha virt. eigenvalues -- 2.75668 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.347000 0.398574 0.391543 0.457435 -0.038966 -0.093978 2 H 0.398574 0.457105 -0.020598 -0.050209 0.001838 0.001774 3 H 0.391543 -0.020598 0.453873 -0.046462 -0.001300 0.002369 4 C 0.457435 -0.050209 -0.046462 5.345492 0.404782 0.460810 5 H -0.038966 0.001838 -0.001300 0.404782 0.454244 -0.038360 6 C -0.093978 0.001774 0.002369 0.460810 -0.038360 5.363480 7 H 0.002376 0.000006 -0.000045 -0.046436 -0.001325 0.392613 8 H 0.001722 0.001372 0.000008 -0.050741 0.001850 0.400249 9 C -0.012615 0.000366 0.000049 -0.051665 0.000388 0.046311 10 H 0.000366 0.000012 -0.000001 -0.003624 0.000615 -0.013516 11 H 0.000049 -0.000001 0.000000 0.000920 -0.000004 -0.005472 12 C -0.051665 -0.003624 0.000920 -0.101367 0.000830 -0.063154 13 H 0.000388 0.000615 -0.000004 0.000830 0.000004 0.000390 14 C 0.046311 -0.013516 -0.005472 -0.063154 0.000390 -0.018456 15 H -0.006643 -0.000739 -0.000707 0.000788 -0.000005 0.000126 16 H -0.014347 0.000965 -0.000471 -0.005043 0.000603 0.000562 7 8 9 10 11 12 1 C 0.002376 0.001722 -0.012615 0.000366 0.000049 -0.051665 2 H 0.000006 0.001372 0.000366 0.000012 -0.000001 -0.003624 3 H -0.000045 0.000008 0.000049 -0.000001 0.000000 0.000920 4 C -0.046436 -0.050741 -0.051665 -0.003624 0.000920 -0.101367 5 H -0.001325 0.001850 0.000388 0.000615 -0.000004 0.000830 6 C 0.392613 0.400249 0.046311 -0.013516 -0.005472 -0.063154 7 H 0.455046 -0.020492 -0.006643 -0.000739 -0.000707 0.000788 8 H -0.020492 0.460309 -0.014347 0.000965 -0.000471 -0.005043 9 C -0.006643 -0.014347 5.347000 0.398574 0.391543 0.457435 10 H -0.000739 0.000965 0.398574 0.457105 -0.020598 -0.050209 11 H -0.000707 -0.000471 0.391543 -0.020598 0.453873 -0.046462 12 C 0.000788 -0.005043 0.457435 -0.050209 -0.046462 5.345492 13 H -0.000005 0.000603 -0.038966 0.001838 -0.001300 0.404782 14 C 0.000126 0.000562 -0.093978 0.001774 0.002369 0.460810 15 H 0.000000 -0.000004 0.002376 0.000006 -0.000045 -0.046436 16 H -0.000004 0.000014 0.001722 0.001372 0.000008 -0.050741 13 14 15 16 1 C 0.000388 0.046311 -0.006643 -0.014347 2 H 0.000615 -0.013516 -0.000739 0.000965 3 H -0.000004 -0.005472 -0.000707 -0.000471 4 C 0.000830 -0.063154 0.000788 -0.005043 5 H 0.000004 0.000390 -0.000005 0.000603 6 C 0.000390 -0.018456 0.000126 0.000562 7 H -0.000005 0.000126 0.000000 -0.000004 8 H 0.000603 0.000562 -0.000004 0.000014 9 C -0.038966 -0.093978 0.002376 0.001722 10 H 0.001838 0.001774 0.000006 0.001372 11 H -0.001300 0.002369 -0.000045 0.000008 12 C 0.404782 0.460810 -0.046436 -0.050741 13 H 0.454244 -0.038360 -0.001325 0.001850 14 C -0.038360 5.363480 0.392613 0.400249 15 H -0.001325 0.392613 0.455046 -0.020492 16 H 0.001850 0.400249 -0.020492 0.460309 Mulliken charges: 1 1 C -0.427549 2 H 0.226059 3 H 0.226297 4 C -0.252357 5 H 0.214415 6 C -0.435748 7 H 0.225440 8 H 0.223443 9 C -0.427549 10 H 0.226059 11 H 0.226297 12 C -0.252357 13 H 0.214415 14 C -0.435748 15 H 0.225440 16 H 0.223443 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024807 4 C -0.037942 6 C 0.013135 9 C 0.024807 12 C -0.037942 14 C 0.013135 APT charges: 1 1 C -0.831770 2 H 0.347874 3 H 0.518170 4 C -0.501921 5 H 0.459949 6 C -0.839646 7 H 0.503475 8 H 0.343869 9 C -0.831770 10 H 0.347874 11 H 0.518170 12 C -0.501921 13 H 0.459949 14 C -0.839646 15 H 0.503475 16 H 0.343869 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.034274 4 C -0.041972 6 C 0.007698 9 C 0.034274 12 C -0.041972 14 C 0.007698 Electronic spatial extent (au): = 567.7285 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= -37.9757 YY= -36.3636 ZZ= -43.9685 XY= -1.1285 XZ= -5.2505 YZ= -2.0227 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4602 YY= 3.0724 ZZ= -4.5326 XY= -1.1285 XZ= -5.2505 YZ= -2.0227 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= -339.2427 YYYY= -91.2473 ZZZZ= -364.8379 XXXY= -8.2819 XXXZ= -20.8955 YYYX= -2.2042 YYYZ= -4.0753 ZZZX= -22.2098 ZZZY= -10.8049 XXYY= -72.4613 XXZZ= -118.8346 YYZZ= -71.7138 XXYZ= -3.3941 YYXZ= -2.3591 ZZXY= -0.3763 N-N= 2.315098211730D+02 E-N=-1.001218603056D+03 KE= 2.311838283005D+02 Symmetry AG KE= 1.141671140607D+02 Symmetry AU KE= 1.170167142399D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 77.168 0.984 49.032 -6.009 0.985 67.403 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 -0.036519228 -0.019058718 -0.016650680 2 1 0.008797122 0.001493471 0.012868439 3 1 0.004073901 0.002495722 0.007193853 4 6 0.034865738 0.022434991 0.060405938 5 1 -0.000273152 -0.000340209 -0.000648966 6 6 -0.001140624 -0.019493418 -0.034326850 7 1 0.005886674 0.003203236 0.008999811 8 1 0.007547906 0.001348799 0.014289855 9 6 0.036519228 0.019058718 0.016650680 10 1 -0.008797122 -0.001493471 -0.012868439 11 1 -0.004073901 -0.002495722 -0.007193853 12 6 -0.034865738 -0.022434991 -0.060405938 13 1 0.000273152 0.000340209 0.000648966 14 6 0.001140624 0.019493418 0.034326850 15 1 -0.005886674 -0.003203236 -0.008999811 16 1 -0.007547906 -0.001348799 -0.014289855 ------------------------------------------------------------------- Cartesian Forces: Max 0.060405938 RMS 0.020011343 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026359486 RMS 0.008637724 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06693 0.00924 0.00931 0.01523 0.01607 Eigenvalues --- 0.01704 0.02572 0.03450 0.03692 0.04049 Eigenvalues --- 0.04197 0.04207 0.05777 0.05993 0.06077 Eigenvalues --- 0.06196 0.06266 0.06522 0.06950 0.07333 Eigenvalues --- 0.07887 0.08089 0.11517 0.13775 0.14781 Eigenvalues --- 0.14888 0.15402 0.17600 0.34275 0.38992 Eigenvalues --- 0.39002 0.39625 0.39736 0.39813 0.39856 Eigenvalues --- 0.40312 0.40351 0.40504 0.40518 0.45569 Eigenvalues --- 0.48644 0.53519 Eigenvectors required to have negative eigenvalues: R4 R9 D16 D38 D41 1 0.54050 -0.54050 0.15765 0.15765 0.14716 D19 R14 R6 R3 R12 1 0.14716 -0.14679 0.14679 -0.14413 0.14413 RFO step: Lambda0=0.000000000D+00 Lambda=-4.31044082D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06457955 RMS(Int)= 0.00558515 Iteration 2 RMS(Cart)= 0.00386190 RMS(Int)= 0.00288996 Iteration 3 RMS(Cart)= 0.00001589 RMS(Int)= 0.00288992 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00288992 ClnCor: largest displacement from symmetrization is 8.67D-13 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02953 -0.00271 0.00000 -0.00589 -0.00589 2.02365 R2 2.02621 -0.00033 0.00000 0.00061 0.00061 2.02682 R3 2.62398 -0.01638 0.00000 -0.02360 -0.02360 2.60037 R4 4.15740 0.02636 0.00000 0.02201 0.02201 4.17941 R5 2.03267 0.00014 0.00000 -0.00068 -0.00068 2.03199 R6 2.62398 -0.01863 0.00000 -0.02620 -0.02620 2.59778 R7 2.02621 -0.00037 0.00000 0.00066 0.00066 2.02688 R8 2.02953 -0.00299 0.00000 -0.00577 -0.00577 2.02376 R9 4.15740 0.02636 0.00000 0.02201 0.02201 4.17941 R10 2.02953 -0.00271 0.00000 -0.00589 -0.00589 2.02365 R11 2.02621 -0.00033 0.00000 0.00061 0.00061 2.02682 R12 2.62398 -0.01638 0.00000 -0.02360 -0.02360 2.60037 R13 2.03267 0.00014 0.00000 -0.00068 -0.00068 2.03199 R14 2.62398 -0.01863 0.00000 -0.02620 -0.02620 2.59778 R15 2.02621 -0.00037 0.00000 0.00066 0.00066 2.02688 R16 2.02953 -0.00299 0.00000 -0.00577 -0.00577 2.02376 A1 2.05005 -0.00031 0.00000 0.00118 -0.00407 2.04598 A2 2.11396 0.00279 0.00000 0.00710 -0.00104 2.11293 A3 1.54339 -0.00005 0.00000 0.03893 0.03850 1.58189 A4 2.11917 -0.00249 0.00000 -0.00828 -0.01552 2.10366 A5 1.61581 0.00386 0.00000 0.05624 0.05567 1.67148 A6 1.55374 0.01221 0.00000 0.09261 0.09411 1.64785 A7 2.05682 0.00226 0.00000 0.01165 0.01142 2.06824 A8 2.16954 -0.00473 0.00000 -0.02641 -0.03245 2.13709 A9 2.05682 0.00247 0.00000 0.01476 0.01452 2.07134 A10 2.11917 -0.00241 0.00000 -0.00653 -0.01369 2.10549 A11 2.11396 0.00264 0.00000 0.00509 -0.00133 2.11263 A12 1.61537 0.00305 0.00000 0.04972 0.05162 1.66699 A13 2.05005 -0.00023 0.00000 0.00144 -0.00582 2.04423 A14 1.55589 0.01172 0.00000 0.09814 0.09734 1.65323 A15 1.53941 0.00065 0.00000 0.04237 0.04176 1.58117 A16 1.54339 -0.00005 0.00000 0.03893 0.03850 1.58189 A17 1.61581 0.00386 0.00000 0.05624 0.05567 1.67148 A18 1.55374 0.01221 0.00000 0.09261 0.09411 1.64785 A19 2.05005 -0.00031 0.00000 0.00118 -0.00407 2.04598 A20 2.11396 0.00279 0.00000 0.00710 -0.00104 2.11293 A21 2.11917 -0.00249 0.00000 -0.00828 -0.01552 2.10366 A22 2.05682 0.00226 0.00000 0.01165 0.01142 2.06824 A23 2.16954 -0.00473 0.00000 -0.02641 -0.03245 2.13709 A24 2.05682 0.00247 0.00000 0.01476 0.01452 2.07134 A25 1.61537 0.00305 0.00000 0.04972 0.05162 1.66699 A26 1.55589 0.01172 0.00000 0.09814 0.09734 1.65323 A27 1.53941 0.00065 0.00000 0.04237 0.04176 1.58117 A28 2.11917 -0.00241 0.00000 -0.00653 -0.01369 2.10549 A29 2.11396 0.00264 0.00000 0.00509 -0.00133 2.11263 A30 2.05005 -0.00023 0.00000 0.00144 -0.00582 2.04423 D1 3.14159 0.00757 0.00000 0.09943 0.09937 -3.04222 D2 0.00000 0.01918 0.00000 0.22429 0.22350 0.22350 D3 0.00000 -0.01161 0.00000 -0.12419 -0.12345 -0.12345 D4 3.14159 0.00000 0.00000 0.00067 0.00067 -3.14092 D5 1.61312 0.00036 0.00000 -0.00180 -0.00248 1.61065 D6 -1.52847 0.01196 0.00000 0.12306 0.12165 -1.40682 D7 -1.14263 0.00190 0.00000 0.02027 0.01763 -1.12500 D8 0.97644 0.00002 0.00000 0.01845 0.01815 0.99459 D9 3.02733 -0.00073 0.00000 0.01426 0.01422 3.04156 D10 3.09118 0.00224 0.00000 0.01809 0.01712 3.10829 D11 -1.07294 0.00036 0.00000 0.01627 0.01764 -1.05530 D12 0.97795 -0.00039 0.00000 0.01207 0.01371 0.99166 D13 0.97220 0.00419 0.00000 0.02203 0.01856 0.99076 D14 3.09127 0.00230 0.00000 0.02021 0.01908 3.11035 D15 -1.14103 0.00155 0.00000 0.01602 0.01516 -1.12587 D16 -3.14159 -0.00115 0.00000 0.00037 0.00031 -3.14128 D17 0.00000 -0.01934 0.00000 -0.22452 -0.22389 -0.22389 D18 1.56103 -0.01664 0.00000 -0.14481 -0.14383 1.41721 D19 0.00000 0.01045 0.00000 0.12523 0.12464 0.12464 D20 3.14159 -0.00773 0.00000 -0.09967 -0.09956 3.04203 D21 -1.58056 -0.00503 0.00000 -0.01995 -0.01949 -1.60005 D22 1.14263 -0.00190 0.00000 -0.02027 -0.01763 1.12500 D23 -3.09118 -0.00224 0.00000 -0.01809 -0.01712 -3.10829 D24 -0.97220 -0.00419 0.00000 -0.02203 -0.01856 -0.99076 D25 -0.97644 -0.00002 0.00000 -0.01845 -0.01815 -0.99459 D26 1.07294 -0.00036 0.00000 -0.01627 -0.01764 1.05530 D27 -3.09127 -0.00230 0.00000 -0.02021 -0.01908 -3.11035 D28 -3.02733 0.00073 0.00000 -0.01426 -0.01422 -3.04156 D29 -0.97795 0.00039 0.00000 -0.01207 -0.01371 -0.99166 D30 1.14103 -0.00155 0.00000 -0.01602 -0.01516 1.12587 D31 -1.61312 -0.00036 0.00000 0.00180 0.00248 -1.61065 D32 1.52847 -0.01196 0.00000 -0.12306 -0.12165 1.40682 D33 -3.14159 -0.00757 0.00000 -0.09943 -0.09937 3.04222 D34 0.00000 -0.01918 0.00000 -0.22429 -0.22350 -0.22350 D35 0.00000 0.01161 0.00000 0.12419 0.12345 0.12345 D36 3.14159 0.00000 0.00000 -0.00067 -0.00067 3.14092 D37 -1.56103 0.01664 0.00000 0.14481 0.14383 -1.41721 D38 3.14159 0.00115 0.00000 -0.00037 -0.00031 3.14128 D39 0.00000 0.01934 0.00000 0.22452 0.22389 0.22389 D40 1.58056 0.00503 0.00000 0.01995 0.01949 1.60005 D41 0.00000 -0.01045 0.00000 -0.12523 -0.12464 -0.12464 D42 3.14159 0.00773 0.00000 0.09967 0.09956 -3.04203 Item Value Threshold Converged? Maximum Force 0.026359 0.000450 NO RMS Force 0.008638 0.000300 NO Maximum Displacement 0.203336 0.001800 NO RMS Displacement 0.066907 0.001200 NO Predicted change in Energy=-3.102264D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.604737 0.240530 0.268241 2 1 0 1.533993 1.285648 0.045793 3 1 0 2.498908 -0.266788 -0.037444 4 6 0 0.718057 -0.363586 1.129855 5 1 0 0.881796 -1.392328 1.396523 6 6 0 -0.439528 0.249734 1.546506 7 1 0 -1.110237 -0.248179 2.219301 8 1 0 -0.600872 1.295444 1.381133 9 6 0 -1.604737 -0.240530 -0.268241 10 1 0 -1.533993 -1.285648 -0.045793 11 1 0 -2.498908 0.266788 0.037444 12 6 0 -0.718057 0.363586 -1.129855 13 1 0 -0.881796 1.392328 -1.396523 14 6 0 0.439528 -0.249734 -1.546506 15 1 0 1.110237 0.248179 -2.219301 16 1 0 0.600872 -1.295444 -1.381133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070868 0.000000 3 H 1.072547 1.829767 0.000000 4 C 1.376058 2.135630 2.131523 0.000000 5 H 2.112318 3.069428 2.436833 1.075283 0.000000 6 C 2.411030 2.687014 3.377884 1.374686 2.112998 7 H 3.378839 3.750828 4.256662 2.131401 2.440131 8 H 2.686276 2.518110 3.749876 2.134267 3.069635 9 C 3.289370 3.504206 4.110214 2.713888 3.206388 10 H 3.504206 4.004059 4.159620 2.702605 2.815616 11 H 4.110214 4.159620 5.026776 3.455372 4.003614 12 C 2.713888 2.702605 3.455372 2.774435 3.467759 13 H 3.206388 2.815616 4.003614 3.467759 4.320379 14 C 2.211646 2.467928 2.553156 2.693223 3.187874 15 H 2.536229 2.527165 2.637062 3.427084 3.977139 16 H 2.467265 3.093358 2.542867 2.680886 2.793506 6 7 8 9 10 6 C 0.000000 7 H 1.072576 0.000000 8 H 1.070929 1.828866 0.000000 9 C 2.211646 2.536229 2.467265 0.000000 10 H 2.467928 2.527165 3.093358 1.070868 0.000000 11 H 2.553156 2.637062 2.542867 1.072547 1.829767 12 C 2.693223 3.427084 2.680886 1.376058 2.135630 13 H 3.187874 3.977139 2.793506 2.112318 3.069428 14 C 3.254064 4.072232 3.470025 2.411030 2.687014 15 H 4.072232 4.987791 4.121624 3.378839 3.750828 16 H 3.470025 4.121624 3.973286 2.686276 2.518110 11 12 13 14 15 11 H 0.000000 12 C 2.131523 0.000000 13 H 2.436833 1.075283 0.000000 14 C 3.377884 1.374686 2.112998 0.000000 15 H 4.256662 2.131401 2.440131 1.072576 0.000000 16 H 3.749876 2.134267 3.069635 1.070929 1.828866 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 1.604737 0.240530 0.268241 2 1 0 1.533993 1.285648 0.045793 3 1 0 2.498908 -0.266788 -0.037444 4 6 0 0.718057 -0.363586 1.129855 5 1 0 0.881796 -1.392328 1.396523 6 6 0 -0.439528 0.249734 1.546506 7 1 0 -1.110237 -0.248179 2.219301 8 1 0 -0.600872 1.295444 1.381133 9 6 0 -1.604737 -0.240530 -0.268241 10 1 0 -1.533993 -1.285648 -0.045793 11 1 0 -2.498908 0.266788 0.037444 12 6 0 -0.718057 0.363586 -1.129855 13 1 0 -0.881796 1.392328 -1.396523 14 6 0 0.439528 -0.249734 -1.546506 15 1 0 1.110237 0.248179 -2.219301 16 1 0 0.600872 -1.295444 -1.381133 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5407268 3.8580810 2.4249946 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 230.1628242960 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= 7.14D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\chairboat\chair_TS_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001065 0.001124 0.000737 Ang= -0.20 deg. Initial guess 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) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -231.604251157 A.U. after 12 cycles NFock= 12 Conv=0.19D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 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 -0.015464378 -0.013116151 -0.018772750 2 1 0.005283134 0.001731475 0.006720443 3 1 0.002762335 0.002670573 0.002678637 4 6 0.018106164 0.011232072 0.027670834 5 1 -0.000374282 -0.000187917 -0.000323526 6 6 -0.012450578 -0.012631423 -0.019772925 7 1 0.001754036 0.002779432 0.004235494 8 1 0.003788642 0.001681338 0.007745973 9 6 0.015464378 0.013116151 0.018772750 10 1 -0.005283134 -0.001731475 -0.006720443 11 1 -0.002762335 -0.002670573 -0.002678637 12 6 -0.018106164 -0.011232072 -0.027670834 13 1 0.000374282 0.000187917 0.000323526 14 6 0.012450578 0.012631423 0.019772925 15 1 -0.001754036 -0.002779432 -0.004235494 16 1 -0.003788642 -0.001681338 -0.007745973 ------------------------------------------------------------------- Cartesian Forces: Max 0.027670834 RMS 0.010979178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009763284 RMS 0.003185455 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.06675 0.00931 0.01314 0.01522 0.01608 Eigenvalues --- 0.01860 0.02562 0.03434 0.03680 0.04023 Eigenvalues --- 0.04171 0.04199 0.05746 0.05976 0.06067 Eigenvalues --- 0.06184 0.06242 0.06497 0.06915 0.07303 Eigenvalues --- 0.07838 0.08017 0.10958 0.13728 0.14655 Eigenvalues --- 0.14670 0.15228 0.17478 0.34220 0.38988 Eigenvalues --- 0.39002 0.39625 0.39736 0.39811 0.39855 Eigenvalues --- 0.40312 0.40351 0.40504 0.40519 0.45512 Eigenvalues --- 0.48638 0.53634 Eigenvectors required to have negative eigenvalues: R4 R9 D16 D38 R3 1 0.54350 -0.54350 0.15538 0.15538 -0.14705 R12 R14 R6 D41 D19 1 0.14705 -0.14654 0.14654 0.14379 0.14379 RFO step: Lambda0=0.000000000D+00 Lambda=-1.71179350D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03500481 RMS(Int)= 0.00551916 Iteration 2 RMS(Cart)= 0.00406366 RMS(Int)= 0.00269013 Iteration 3 RMS(Cart)= 0.00001589 RMS(Int)= 0.00269007 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00269007 ClnCor: largest displacement from symmetrization is 1.74D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02365 -0.00006 0.00000 0.00095 0.00095 2.02460 R2 2.02682 0.00028 0.00000 0.00163 0.00163 2.02845 R3 2.60037 0.00064 0.00000 0.00917 0.00917 2.60954 R4 4.17941 0.00443 0.00000 -0.12812 -0.12812 4.05129 R5 2.03199 0.00004 0.00000 -0.00069 -0.00069 2.03130 R6 2.59778 0.00100 0.00000 0.01137 0.01137 2.60915 R7 2.02688 0.00027 0.00000 0.00165 0.00165 2.02853 R8 2.02376 -0.00013 0.00000 0.00092 0.00092 2.02469 R9 4.17941 0.00443 0.00000 -0.12812 -0.12812 4.05129 R10 2.02365 -0.00006 0.00000 0.00095 0.00095 2.02460 R11 2.02682 0.00028 0.00000 0.00163 0.00163 2.02845 R12 2.60037 0.00064 0.00000 0.00917 0.00917 2.60954 R13 2.03199 0.00004 0.00000 -0.00069 -0.00069 2.03130 R14 2.59778 0.00100 0.00000 0.01137 0.01137 2.60915 R15 2.02688 0.00027 0.00000 0.00165 0.00165 2.02853 R16 2.02376 -0.00013 0.00000 0.00092 0.00092 2.02469 A1 2.04598 -0.00097 0.00000 -0.01450 -0.01989 2.02609 A2 2.11293 -0.00050 0.00000 -0.01873 -0.02641 2.08652 A3 1.58189 0.00119 0.00000 0.04992 0.05074 1.63263 A4 2.10366 -0.00033 0.00000 -0.00621 -0.01206 2.09159 A5 1.67148 0.00229 0.00000 0.05286 0.05192 1.72341 A6 1.64785 0.00468 0.00000 0.07758 0.07881 1.72666 A7 2.06824 0.00022 0.00000 0.00622 0.00608 2.07432 A8 2.13709 -0.00084 0.00000 -0.02382 -0.02992 2.10717 A9 2.07134 0.00004 0.00000 0.00491 0.00482 2.07616 A10 2.10549 -0.00035 0.00000 -0.00739 -0.01340 2.09209 A11 2.11263 -0.00042 0.00000 -0.01849 -0.02536 2.08727 A12 1.66699 0.00221 0.00000 0.05852 0.06001 1.72700 A13 2.04423 -0.00098 0.00000 -0.01412 -0.02049 2.02374 A14 1.65323 0.00448 0.00000 0.07309 0.07217 1.72540 A15 1.58117 0.00133 0.00000 0.05121 0.05169 1.63286 A16 1.58189 0.00119 0.00000 0.04992 0.05074 1.63263 A17 1.67148 0.00229 0.00000 0.05286 0.05192 1.72341 A18 1.64785 0.00468 0.00000 0.07758 0.07881 1.72666 A19 2.04598 -0.00097 0.00000 -0.01450 -0.01989 2.02609 A20 2.11293 -0.00050 0.00000 -0.01873 -0.02641 2.08652 A21 2.10366 -0.00033 0.00000 -0.00621 -0.01206 2.09159 A22 2.06824 0.00022 0.00000 0.00622 0.00608 2.07432 A23 2.13709 -0.00084 0.00000 -0.02382 -0.02992 2.10717 A24 2.07134 0.00004 0.00000 0.00491 0.00482 2.07616 A25 1.66699 0.00221 0.00000 0.05852 0.06001 1.72700 A26 1.65323 0.00448 0.00000 0.07309 0.07217 1.72540 A27 1.58117 0.00133 0.00000 0.05121 0.05169 1.63286 A28 2.10549 -0.00035 0.00000 -0.00739 -0.01340 2.09209 A29 2.11263 -0.00042 0.00000 -0.01849 -0.02536 2.08727 A30 2.04423 -0.00098 0.00000 -0.01412 -0.02049 2.02374 D1 -3.04222 0.00420 0.00000 0.10050 0.09923 -2.94298 D2 0.22350 0.00976 0.00000 0.22037 0.21848 0.44198 D3 -0.12345 -0.00548 0.00000 -0.11142 -0.11047 -0.23392 D4 -3.14092 0.00008 0.00000 0.00845 0.00877 -3.13214 D5 1.61065 0.00001 0.00000 -0.00309 -0.00293 1.60772 D6 -1.40682 0.00557 0.00000 0.11678 0.11631 -1.29051 D7 -1.12500 -0.00016 0.00000 0.01158 0.00946 -1.11554 D8 0.99459 0.00057 0.00000 0.02514 0.02490 1.01949 D9 3.04156 -0.00004 0.00000 0.01996 0.01934 3.06090 D10 3.10829 0.00053 0.00000 0.01678 0.01588 3.12417 D11 -1.05530 0.00125 0.00000 0.03034 0.03132 -1.02398 D12 0.99166 0.00064 0.00000 0.02516 0.02577 1.01743 D13 0.99076 -0.00026 0.00000 0.00224 -0.00044 0.99032 D14 3.11035 0.00046 0.00000 0.01580 0.01501 3.12536 D15 -1.12587 -0.00015 0.00000 0.01062 0.00945 -1.11642 D16 -3.14128 -0.00035 0.00000 -0.00642 -0.00680 3.13510 D17 -0.22389 -0.00976 0.00000 -0.22035 -0.21856 -0.44245 D18 1.41721 -0.00691 0.00000 -0.12703 -0.12651 1.29070 D19 0.12464 0.00521 0.00000 0.11358 0.11249 0.23713 D20 3.04203 -0.00420 0.00000 -0.10036 -0.09927 2.94276 D21 -1.60005 -0.00135 0.00000 -0.00704 -0.00722 -1.60727 D22 1.12500 0.00016 0.00000 -0.01158 -0.00946 1.11554 D23 -3.10829 -0.00053 0.00000 -0.01678 -0.01588 -3.12417 D24 -0.99076 0.00026 0.00000 -0.00224 0.00044 -0.99032 D25 -0.99459 -0.00057 0.00000 -0.02514 -0.02490 -1.01949 D26 1.05530 -0.00125 0.00000 -0.03034 -0.03132 1.02398 D27 -3.11035 -0.00046 0.00000 -0.01580 -0.01501 -3.12536 D28 -3.04156 0.00004 0.00000 -0.01996 -0.01934 -3.06090 D29 -0.99166 -0.00064 0.00000 -0.02516 -0.02577 -1.01743 D30 1.12587 0.00015 0.00000 -0.01062 -0.00945 1.11642 D31 -1.61065 -0.00001 0.00000 0.00309 0.00293 -1.60772 D32 1.40682 -0.00557 0.00000 -0.11678 -0.11631 1.29051 D33 3.04222 -0.00420 0.00000 -0.10050 -0.09923 2.94298 D34 -0.22350 -0.00976 0.00000 -0.22037 -0.21848 -0.44198 D35 0.12345 0.00548 0.00000 0.11142 0.11047 0.23392 D36 3.14092 -0.00008 0.00000 -0.00845 -0.00877 3.13214 D37 -1.41721 0.00691 0.00000 0.12703 0.12651 -1.29070 D38 3.14128 0.00035 0.00000 0.00642 0.00680 -3.13510 D39 0.22389 0.00976 0.00000 0.22035 0.21856 0.44245 D40 1.60005 0.00135 0.00000 0.00704 0.00722 1.60727 D41 -0.12464 -0.00521 0.00000 -0.11358 -0.11249 -0.23713 D42 -3.04203 0.00420 0.00000 0.10036 0.09927 -2.94276 Item Value Threshold Converged? Maximum Force 0.009763 0.000450 NO RMS Force 0.003185 0.000300 NO Maximum Displacement 0.126528 0.001800 NO RMS Displacement 0.037369 0.001200 NO Predicted change in Energy=-1.234090D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.575604 0.216829 0.245826 2 1 0 1.532159 1.275583 0.087751 3 1 0 2.498400 -0.262651 -0.020183 4 6 0 0.741892 -0.367194 1.178968 5 1 0 0.916959 -1.388882 1.463479 6 6 0 -0.454519 0.227861 1.526605 7 1 0 -1.094812 -0.241298 2.249244 8 1 0 -0.570784 1.287064 1.414773 9 6 0 -1.575604 -0.216829 -0.245826 10 1 0 -1.532159 -1.275583 -0.087751 11 1 0 -2.498400 0.262651 0.020183 12 6 0 -0.741892 0.367194 -1.178968 13 1 0 -0.916959 1.388882 -1.463479 14 6 0 0.454519 -0.227861 -1.526605 15 1 0 1.094812 0.241298 -2.249244 16 1 0 0.570784 -1.287064 -1.414773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071371 0.000000 3 H 1.073412 1.819735 0.000000 4 C 1.380911 2.124616 2.129370 0.000000 5 H 2.120094 3.061123 2.443482 1.074915 0.000000 6 C 2.400399 2.667379 3.369404 1.380702 2.121036 7 H 3.369672 3.724776 4.249933 2.129512 2.445731 8 H 2.668113 2.486662 3.725669 2.124921 3.062098 9 C 3.218679 3.463634 4.080505 2.724598 3.241652 10 H 3.463634 3.991152 4.156441 2.757001 2.901263 11 H 4.080505 4.156441 5.024498 3.498425 4.058983 12 C 2.724598 2.757001 3.498425 2.881111 3.580240 13 H 3.241652 2.901263 4.058983 3.580240 4.432416 14 C 2.143850 2.455157 2.539285 2.724358 3.240744 15 H 2.541090 2.592791 2.681928 3.499637 4.058748 16 H 2.455391 3.122336 2.590368 2.757342 2.900782 6 7 8 9 10 6 C 0.000000 7 H 1.073449 0.000000 8 H 1.071418 1.818472 0.000000 9 C 2.143850 2.541090 2.455391 0.000000 10 H 2.455157 2.592791 3.122336 1.071371 0.000000 11 H 2.539285 2.681928 2.590368 1.073412 1.819735 12 C 2.724358 3.499637 2.757342 1.380911 2.124616 13 H 3.240744 4.058748 2.900782 2.120094 3.061123 14 C 3.218093 4.081378 3.463806 2.400399 2.667379 15 H 4.081378 5.026306 4.158469 3.369672 3.724776 16 H 3.463806 4.158469 3.991948 2.668113 2.486662 11 12 13 14 15 11 H 0.000000 12 C 2.129370 0.000000 13 H 2.443482 1.074915 0.000000 14 C 3.369404 1.380702 2.121036 0.000000 15 H 4.249933 2.129512 2.445731 1.073449 0.000000 16 H 3.725669 2.124921 3.062098 1.071418 1.818472 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 1.575604 0.216829 0.245826 2 1 0 1.532159 1.275583 0.087751 3 1 0 2.498400 -0.262651 -0.020183 4 6 0 0.741892 -0.367194 1.178968 5 1 0 0.916959 -1.388882 1.463479 6 6 0 -0.454519 0.227861 1.526605 7 1 0 -1.094812 -0.241298 2.249244 8 1 0 -0.570784 1.287064 1.414773 9 6 0 -1.575604 -0.216829 -0.245826 10 1 0 -1.532159 -1.275583 -0.087751 11 1 0 -2.498400 0.262651 0.020183 12 6 0 -0.741892 0.367194 -1.178968 13 1 0 -0.916959 1.388882 -1.463479 14 6 0 0.454519 -0.227861 -1.526605 15 1 0 1.094812 0.241298 -2.249244 16 1 0 0.570784 -1.287064 -1.414773 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5994009 3.8305949 2.4156634 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 230.0526468709 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= 7.36D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\chairboat\chair_TS_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001030 0.000492 0.000732 Ang= -0.16 deg. Initial guess 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) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -231.616063008 A.U. after 11 cycles NFock= 11 Conv=0.82D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 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 -0.006341651 -0.007074684 -0.009441282 2 1 0.002908182 0.000960981 0.001648559 3 1 0.001507245 0.001494133 0.000076950 4 6 0.005046253 0.006608715 0.007390467 5 1 -0.000342572 -0.000315225 -0.000282232 6 6 -0.006020078 -0.006925740 -0.009361820 7 1 -0.000593081 0.001300563 0.001240810 8 1 0.000396159 0.000969752 0.003176508 9 6 0.006341651 0.007074684 0.009441282 10 1 -0.002908182 -0.000960981 -0.001648559 11 1 -0.001507245 -0.001494133 -0.000076950 12 6 -0.005046253 -0.006608715 -0.007390467 13 1 0.000342572 0.000315225 0.000282232 14 6 0.006020078 0.006925740 0.009361820 15 1 0.000593081 -0.001300563 -0.001240810 16 1 -0.000396159 -0.000969752 -0.003176508 ------------------------------------------------------------------- Cartesian Forces: Max 0.009441282 RMS 0.004594792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003503621 RMS 0.001252980 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.06621 0.00930 0.01456 0.01520 0.01621 Eigenvalues --- 0.01784 0.02530 0.03389 0.03645 0.03944 Eigenvalues --- 0.04096 0.04162 0.05650 0.05922 0.06070 Eigenvalues --- 0.06160 0.06190 0.06438 0.06824 0.07230 Eigenvalues --- 0.07730 0.07921 0.10864 0.13580 0.14270 Eigenvalues --- 0.14513 0.15183 0.17121 0.34073 0.38977 Eigenvalues --- 0.39001 0.39624 0.39735 0.39809 0.39853 Eigenvalues --- 0.40312 0.40349 0.40504 0.40528 0.45393 Eigenvalues --- 0.48617 0.53722 Eigenvectors required to have negative eigenvalues: R4 R9 D16 D38 R3 1 0.54715 -0.54715 0.15191 0.15191 -0.14865 R12 R14 R6 D19 D41 1 0.14865 -0.14649 0.14649 0.13901 0.13901 RFO step: Lambda0=0.000000000D+00 Lambda=-4.75415173D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02042726 RMS(Int)= 0.00113868 Iteration 2 RMS(Cart)= 0.00084616 RMS(Int)= 0.00090611 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00090611 ClnCor: largest displacement from symmetrization is 4.84D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02460 0.00059 0.00000 0.00354 0.00354 2.02814 R2 2.02845 0.00061 0.00000 0.00309 0.00309 2.03155 R3 2.60954 0.00189 0.00000 0.00897 0.00897 2.61851 R4 4.05129 -0.00350 0.00000 -0.15683 -0.15683 3.89446 R5 2.03130 0.00017 0.00000 0.00098 0.00098 2.03228 R6 2.60915 0.00199 0.00000 0.00973 0.00973 2.61888 R7 2.02853 0.00062 0.00000 0.00305 0.00305 2.03158 R8 2.02469 0.00058 0.00000 0.00351 0.00351 2.02819 R9 4.05129 -0.00350 0.00000 -0.15683 -0.15683 3.89446 R10 2.02460 0.00059 0.00000 0.00354 0.00354 2.02814 R11 2.02845 0.00061 0.00000 0.00309 0.00309 2.03155 R12 2.60954 0.00189 0.00000 0.00897 0.00897 2.61851 R13 2.03130 0.00017 0.00000 0.00098 0.00098 2.03228 R14 2.60915 0.00199 0.00000 0.00973 0.00973 2.61888 R15 2.02853 0.00062 0.00000 0.00305 0.00305 2.03158 R16 2.02469 0.00058 0.00000 0.00351 0.00351 2.02819 A1 2.02609 -0.00116 0.00000 -0.03005 -0.03179 1.99430 A2 2.08652 -0.00066 0.00000 -0.01077 -0.01345 2.07307 A3 1.63263 0.00096 0.00000 0.03512 0.03530 1.66794 A4 2.09159 0.00082 0.00000 -0.00431 -0.00605 2.08554 A5 1.72341 0.00066 0.00000 0.02794 0.02769 1.75110 A6 1.72666 0.00069 0.00000 0.04342 0.04339 1.77005 A7 2.07432 -0.00053 0.00000 -0.00532 -0.00558 2.06874 A8 2.10717 0.00096 0.00000 -0.00478 -0.00732 2.09985 A9 2.07616 -0.00079 0.00000 -0.00729 -0.00752 2.06864 A10 2.09209 0.00081 0.00000 -0.00503 -0.00666 2.08543 A11 2.08727 -0.00074 0.00000 -0.01174 -0.01427 2.07300 A12 1.72700 0.00074 0.00000 0.03851 0.03852 1.76553 A13 2.02374 -0.00103 0.00000 -0.02790 -0.02971 1.99403 A14 1.72540 0.00054 0.00000 0.03003 0.02981 1.75521 A15 1.63286 0.00093 0.00000 0.03638 0.03660 1.66946 A16 1.63263 0.00096 0.00000 0.03512 0.03530 1.66794 A17 1.72341 0.00066 0.00000 0.02794 0.02769 1.75110 A18 1.72666 0.00069 0.00000 0.04342 0.04339 1.77005 A19 2.02609 -0.00116 0.00000 -0.03005 -0.03179 1.99430 A20 2.08652 -0.00066 0.00000 -0.01077 -0.01345 2.07307 A21 2.09159 0.00082 0.00000 -0.00431 -0.00605 2.08554 A22 2.07432 -0.00053 0.00000 -0.00532 -0.00558 2.06874 A23 2.10717 0.00096 0.00000 -0.00478 -0.00732 2.09985 A24 2.07616 -0.00079 0.00000 -0.00729 -0.00752 2.06864 A25 1.72700 0.00074 0.00000 0.03851 0.03852 1.76553 A26 1.72540 0.00054 0.00000 0.03003 0.02981 1.75521 A27 1.63286 0.00093 0.00000 0.03638 0.03660 1.66946 A28 2.09209 0.00081 0.00000 -0.00503 -0.00666 2.08543 A29 2.08727 -0.00074 0.00000 -0.01174 -0.01427 2.07300 A30 2.02374 -0.00103 0.00000 -0.02790 -0.02971 1.99403 D1 -2.94298 0.00127 0.00000 0.05606 0.05553 -2.88745 D2 0.44198 0.00305 0.00000 0.13852 0.13782 0.57979 D3 -0.23392 -0.00160 0.00000 -0.06842 -0.06802 -0.30194 D4 -3.13214 0.00018 0.00000 0.01404 0.01426 -3.11788 D5 1.60772 -0.00010 0.00000 -0.00861 -0.00849 1.59923 D6 -1.29051 0.00167 0.00000 0.07384 0.07379 -1.21671 D7 -1.11554 -0.00108 0.00000 -0.02266 -0.02330 -1.13885 D8 1.01949 0.00013 0.00000 -0.00846 -0.00860 1.01089 D9 3.06090 -0.00065 0.00000 -0.02502 -0.02551 3.03539 D10 3.12417 -0.00018 0.00000 -0.00325 -0.00341 3.12076 D11 -1.02398 0.00103 0.00000 0.01095 0.01129 -1.01269 D12 1.01743 0.00025 0.00000 -0.00561 -0.00562 1.01181 D13 0.99032 -0.00143 0.00000 -0.01883 -0.01954 0.97079 D14 3.12536 -0.00022 0.00000 -0.00463 -0.00483 3.12052 D15 -1.11642 -0.00100 0.00000 -0.02119 -0.02175 -1.13816 D16 3.13510 -0.00026 0.00000 -0.01752 -0.01770 3.11740 D17 -0.44245 -0.00300 0.00000 -0.13956 -0.13880 -0.58126 D18 1.29070 -0.00164 0.00000 -0.07653 -0.07642 1.21428 D19 0.23713 0.00148 0.00000 0.06475 0.06431 0.30144 D20 2.94276 -0.00126 0.00000 -0.05728 -0.05679 2.88597 D21 -1.60727 0.00010 0.00000 0.00574 0.00560 -1.60168 D22 1.11554 0.00108 0.00000 0.02266 0.02330 1.13885 D23 -3.12417 0.00018 0.00000 0.00325 0.00341 -3.12076 D24 -0.99032 0.00143 0.00000 0.01883 0.01954 -0.97079 D25 -1.01949 -0.00013 0.00000 0.00846 0.00860 -1.01089 D26 1.02398 -0.00103 0.00000 -0.01095 -0.01129 1.01269 D27 -3.12536 0.00022 0.00000 0.00463 0.00483 -3.12052 D28 -3.06090 0.00065 0.00000 0.02502 0.02551 -3.03539 D29 -1.01743 -0.00025 0.00000 0.00561 0.00562 -1.01181 D30 1.11642 0.00100 0.00000 0.02119 0.02175 1.13816 D31 -1.60772 0.00010 0.00000 0.00861 0.00849 -1.59923 D32 1.29051 -0.00167 0.00000 -0.07384 -0.07379 1.21671 D33 2.94298 -0.00127 0.00000 -0.05606 -0.05553 2.88745 D34 -0.44198 -0.00305 0.00000 -0.13852 -0.13782 -0.57979 D35 0.23392 0.00160 0.00000 0.06842 0.06802 0.30194 D36 3.13214 -0.00018 0.00000 -0.01404 -0.01426 3.11788 D37 -1.29070 0.00164 0.00000 0.07653 0.07642 -1.21428 D38 -3.13510 0.00026 0.00000 0.01752 0.01770 -3.11740 D39 0.44245 0.00300 0.00000 0.13956 0.13880 0.58126 D40 1.60727 -0.00010 0.00000 -0.00574 -0.00560 1.60168 D41 -0.23713 -0.00148 0.00000 -0.06475 -0.06431 -0.30144 D42 -2.94276 0.00126 0.00000 0.05728 0.05679 -2.88597 Item Value Threshold Converged? Maximum Force 0.003504 0.000450 NO RMS Force 0.001253 0.000300 NO Maximum Displacement 0.065180 0.001800 NO RMS Displacement 0.020414 0.001200 NO Predicted change in Energy=-2.867670D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.553984 0.201805 0.211334 2 1 0 1.545803 1.267308 0.082919 3 1 0 2.490887 -0.265440 -0.032853 4 6 0 0.746214 -0.358641 1.187781 5 1 0 0.924035 -1.378707 1.478310 6 6 0 -0.477682 0.213596 1.496342 7 1 0 -1.103700 -0.244988 2.240363 8 1 0 -0.580977 1.279805 1.429667 9 6 0 -1.553984 -0.201805 -0.211334 10 1 0 -1.545803 -1.267308 -0.082919 11 1 0 -2.490887 0.265440 0.032853 12 6 0 -0.746214 0.358641 -1.187781 13 1 0 -0.924035 1.378707 -1.478310 14 6 0 0.477682 -0.213596 -1.496342 15 1 0 1.103700 0.244988 -2.240363 16 1 0 0.580977 -1.279805 -1.429667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073245 0.000000 3 H 1.075050 1.804412 0.000000 4 C 1.385656 2.122210 2.131319 0.000000 5 H 2.121340 3.055341 2.444996 1.075436 0.000000 6 C 2.403966 2.683759 3.373472 1.385852 2.121453 7 H 3.373406 3.736505 4.253115 2.131437 2.444943 8 H 2.684116 2.517355 3.736722 2.122368 3.055341 9 C 3.162439 3.442900 4.049308 2.696856 3.221890 10 H 3.442900 4.001226 4.159461 2.773751 2.924029 11 H 4.049308 4.159461 5.010412 3.493158 4.056384 12 C 2.696856 2.773751 3.493158 2.895708 3.593905 13 H 3.221890 2.924029 4.056384 3.593905 4.445256 14 C 2.060859 2.414130 2.489474 2.701418 3.225720 15 H 2.493078 2.576477 2.656675 3.499190 4.061674 16 H 2.415532 3.115540 2.574448 2.779726 2.929812 6 7 8 9 10 6 C 0.000000 7 H 1.075065 0.000000 8 H 1.073274 1.804290 0.000000 9 C 2.060859 2.493078 2.415532 0.000000 10 H 2.414130 2.576477 3.115540 1.073245 0.000000 11 H 2.489474 2.656675 2.574448 1.075050 1.804412 12 C 2.701418 3.499190 2.779726 1.385656 2.122210 13 H 3.225720 4.061674 2.929812 2.121340 3.055341 14 C 3.170389 4.057673 3.451453 2.403966 2.683759 15 H 4.057673 5.018923 4.168704 3.373406 3.736505 16 H 3.451453 4.168704 4.009679 2.684116 2.517355 11 12 13 14 15 11 H 0.000000 12 C 2.131319 0.000000 13 H 2.444996 1.075436 0.000000 14 C 3.373472 1.385852 2.121453 0.000000 15 H 4.253115 2.131437 2.444943 1.075065 0.000000 16 H 3.736722 2.122368 3.055341 1.073274 1.804290 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 1.553984 0.201805 0.211334 2 1 0 1.545803 1.267308 0.082919 3 1 0 2.490887 -0.265440 -0.032853 4 6 0 0.746214 -0.358641 1.187781 5 1 0 0.924035 -1.378707 1.478310 6 6 0 -0.477682 0.213596 1.496342 7 1 0 -1.103700 -0.244988 2.240363 8 1 0 -0.580977 1.279805 1.429667 9 6 0 -1.553984 -0.201805 -0.211334 10 1 0 -1.545803 -1.267308 -0.082919 11 1 0 -2.490887 0.265440 0.032853 12 6 0 -0.746214 0.358641 -1.187781 13 1 0 -0.924035 1.378707 -1.478310 14 6 0 0.477682 -0.213596 -1.496342 15 1 0 1.103700 0.244988 -2.240363 16 1 0 0.580977 -1.279805 -1.429667 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6102785 3.9441964 2.4480852 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 231.1097195519 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= 7.72D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\chairboat\chair_TS_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000142 0.000061 -0.000044 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -231.619002692 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 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 -0.000438332 -0.000522359 -0.003358299 2 1 0.000708124 0.000419035 -0.000071988 3 1 0.000222745 -0.000175502 -0.000225859 4 6 0.000356584 0.000462047 0.000576376 5 1 -0.000086394 -0.000210266 -0.000134700 6 6 -0.002289027 -0.000502059 -0.002277032 7 1 -0.000423621 -0.000258872 -0.000073986 8 1 -0.000405237 0.000408969 0.000484294 9 6 0.000438332 0.000522359 0.003358299 10 1 -0.000708124 -0.000419035 0.000071988 11 1 -0.000222745 0.000175502 0.000225859 12 6 -0.000356584 -0.000462047 -0.000576376 13 1 0.000086394 0.000210266 0.000134700 14 6 0.002289027 0.000502059 0.002277032 15 1 0.000423621 0.000258872 0.000073986 16 1 0.000405237 -0.000408969 -0.000484294 ------------------------------------------------------------------- Cartesian Forces: Max 0.003358299 RMS 0.001016407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002758396 RMS 0.000632198 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06572 0.00929 0.01326 0.01516 0.01601 Eigenvalues --- 0.01845 0.02500 0.03345 0.03614 0.03881 Eigenvalues --- 0.04030 0.04119 0.05559 0.05874 0.06018 Eigenvalues --- 0.06137 0.06155 0.06390 0.06742 0.07175 Eigenvalues --- 0.07654 0.07859 0.10841 0.13409 0.13878 Eigenvalues --- 0.14207 0.15002 0.16798 0.33950 0.38965 Eigenvalues --- 0.38999 0.39624 0.39735 0.39807 0.39852 Eigenvalues --- 0.40311 0.40348 0.40503 0.40525 0.45309 Eigenvalues --- 0.48597 0.53681 Eigenvectors required to have negative eigenvalues: R4 R9 R3 R12 D16 1 -0.54944 0.54944 0.14965 -0.14965 -0.14934 D38 R14 R6 D19 D41 1 -0.14934 0.14692 -0.14692 -0.13554 -0.13554 RFO step: Lambda0=0.000000000D+00 Lambda=-6.00569670D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01377654 RMS(Int)= 0.00012845 Iteration 2 RMS(Cart)= 0.00011846 RMS(Int)= 0.00006549 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006549 ClnCor: largest displacement from symmetrization is 1.04D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02814 0.00042 0.00000 0.00178 0.00178 2.02992 R2 2.03155 0.00032 0.00000 0.00168 0.00168 2.03323 R3 2.61851 0.00172 0.00000 0.00576 0.00576 2.62427 R4 3.89446 -0.00276 0.00000 -0.07335 -0.07335 3.82111 R5 2.03228 0.00015 0.00000 0.00079 0.00079 2.03307 R6 2.61888 0.00180 0.00000 0.00571 0.00571 2.62459 R7 2.03158 0.00031 0.00000 0.00164 0.00164 2.03322 R8 2.02819 0.00042 0.00000 0.00169 0.00169 2.02988 R9 3.89446 -0.00276 0.00000 -0.07335 -0.07335 3.82111 R10 2.02814 0.00042 0.00000 0.00178 0.00178 2.02992 R11 2.03155 0.00032 0.00000 0.00168 0.00168 2.03323 R12 2.61851 0.00172 0.00000 0.00576 0.00576 2.62427 R13 2.03228 0.00015 0.00000 0.00079 0.00079 2.03307 R14 2.61888 0.00180 0.00000 0.00571 0.00571 2.62459 R15 2.03158 0.00031 0.00000 0.00164 0.00164 2.03322 R16 2.02819 0.00042 0.00000 0.00169 0.00169 2.02988 A1 1.99430 -0.00026 0.00000 -0.00970 -0.00983 1.98447 A2 2.07307 -0.00009 0.00000 0.00207 0.00189 2.07495 A3 1.66794 0.00039 0.00000 0.01249 0.01247 1.68041 A4 2.08554 0.00040 0.00000 -0.00701 -0.00707 2.07847 A5 1.75110 0.00003 0.00000 0.00647 0.00652 1.75762 A6 1.77005 -0.00051 0.00000 0.00863 0.00855 1.77860 A7 2.06874 -0.00028 0.00000 -0.00579 -0.00586 2.06288 A8 2.09985 0.00061 0.00000 0.00434 0.00414 2.10399 A9 2.06864 -0.00035 0.00000 -0.00636 -0.00642 2.06222 A10 2.08543 0.00036 0.00000 -0.00738 -0.00743 2.07800 A11 2.07300 -0.00014 0.00000 0.00249 0.00230 2.07530 A12 1.76553 0.00012 0.00000 0.01123 0.01116 1.77669 A13 1.99403 -0.00017 0.00000 -0.00871 -0.00880 1.98523 A14 1.75521 -0.00053 0.00000 0.00272 0.00279 1.75800 A15 1.66946 0.00030 0.00000 0.01156 0.01151 1.68097 A16 1.66794 0.00039 0.00000 0.01249 0.01247 1.68041 A17 1.75110 0.00003 0.00000 0.00647 0.00652 1.75762 A18 1.77005 -0.00051 0.00000 0.00863 0.00855 1.77860 A19 1.99430 -0.00026 0.00000 -0.00970 -0.00983 1.98447 A20 2.07307 -0.00009 0.00000 0.00207 0.00189 2.07495 A21 2.08554 0.00040 0.00000 -0.00701 -0.00707 2.07847 A22 2.06874 -0.00028 0.00000 -0.00579 -0.00586 2.06288 A23 2.09985 0.00061 0.00000 0.00434 0.00414 2.10399 A24 2.06864 -0.00035 0.00000 -0.00636 -0.00642 2.06222 A25 1.76553 0.00012 0.00000 0.01123 0.01116 1.77669 A26 1.75521 -0.00053 0.00000 0.00272 0.00279 1.75800 A27 1.66946 0.00030 0.00000 0.01156 0.01151 1.68097 A28 2.08543 0.00036 0.00000 -0.00738 -0.00743 2.07800 A29 2.07300 -0.00014 0.00000 0.00249 0.00230 2.07530 A30 1.99403 -0.00017 0.00000 -0.00871 -0.00880 1.98523 D1 -2.88745 0.00005 0.00000 0.01452 0.01449 -2.87296 D2 0.57979 0.00017 0.00000 0.04257 0.04254 0.62234 D3 -0.30194 0.00007 0.00000 -0.01706 -0.01701 -0.31896 D4 -3.11788 0.00019 0.00000 0.01099 0.01104 -3.10684 D5 1.59923 -0.00007 0.00000 -0.00627 -0.00630 1.59293 D6 -1.21671 0.00005 0.00000 0.02178 0.02176 -1.19496 D7 -1.13885 -0.00042 0.00000 -0.02009 -0.02010 -1.15894 D8 1.01089 -0.00018 0.00000 -0.02312 -0.02313 0.98776 D9 3.03539 -0.00039 0.00000 -0.02865 -0.02870 3.00669 D10 3.12076 -0.00026 0.00000 -0.01444 -0.01444 3.10632 D11 -1.01269 -0.00001 0.00000 -0.01747 -0.01747 -1.03016 D12 1.01181 -0.00023 0.00000 -0.02300 -0.02303 0.98877 D13 0.97079 -0.00052 0.00000 -0.01224 -0.01223 0.95856 D14 3.12052 -0.00028 0.00000 -0.01527 -0.01526 3.10526 D15 -1.13816 -0.00049 0.00000 -0.02080 -0.02083 -1.15899 D16 3.11740 -0.00014 0.00000 -0.01253 -0.01258 3.10482 D17 -0.58126 -0.00009 0.00000 -0.04172 -0.04171 -0.62296 D18 1.21428 0.00029 0.00000 -0.02035 -0.02034 1.19394 D19 0.30144 -0.00003 0.00000 0.01541 0.01537 0.31681 D20 2.88597 0.00001 0.00000 -0.01378 -0.01376 2.87221 D21 -1.60168 0.00039 0.00000 0.00760 0.00760 -1.59407 D22 1.13885 0.00042 0.00000 0.02009 0.02010 1.15894 D23 -3.12076 0.00026 0.00000 0.01444 0.01444 -3.10632 D24 -0.97079 0.00052 0.00000 0.01224 0.01223 -0.95856 D25 -1.01089 0.00018 0.00000 0.02312 0.02313 -0.98776 D26 1.01269 0.00001 0.00000 0.01747 0.01747 1.03016 D27 -3.12052 0.00028 0.00000 0.01527 0.01526 -3.10526 D28 -3.03539 0.00039 0.00000 0.02865 0.02870 -3.00669 D29 -1.01181 0.00023 0.00000 0.02300 0.02303 -0.98877 D30 1.13816 0.00049 0.00000 0.02080 0.02083 1.15899 D31 -1.59923 0.00007 0.00000 0.00627 0.00630 -1.59293 D32 1.21671 -0.00005 0.00000 -0.02178 -0.02176 1.19496 D33 2.88745 -0.00005 0.00000 -0.01452 -0.01449 2.87296 D34 -0.57979 -0.00017 0.00000 -0.04257 -0.04254 -0.62234 D35 0.30194 -0.00007 0.00000 0.01706 0.01701 0.31896 D36 3.11788 -0.00019 0.00000 -0.01099 -0.01104 3.10684 D37 -1.21428 -0.00029 0.00000 0.02035 0.02034 -1.19394 D38 -3.11740 0.00014 0.00000 0.01253 0.01258 -3.10482 D39 0.58126 0.00009 0.00000 0.04172 0.04171 0.62296 D40 1.60168 -0.00039 0.00000 -0.00760 -0.00760 1.59407 D41 -0.30144 0.00003 0.00000 -0.01541 -0.01537 -0.31681 D42 -2.88597 -0.00001 0.00000 0.01378 0.01376 -2.87221 Item Value Threshold Converged? Maximum Force 0.002758 0.000450 NO RMS Force 0.000632 0.000300 NO Maximum Displacement 0.037765 0.001800 NO RMS Displacement 0.013773 0.001200 NO Predicted change in Energy=-3.095976D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.548343 0.199055 0.192676 2 1 0 1.559495 1.265722 0.066278 3 1 0 2.485655 -0.274138 -0.042236 4 6 0 0.743682 -0.350881 1.181910 5 1 0 0.920484 -1.371759 1.471761 6 6 0 -0.490694 0.210992 1.481213 7 1 0 -1.109527 -0.254569 2.228162 8 1 0 -0.600961 1.278356 1.432089 9 6 0 -1.548343 -0.199055 -0.192676 10 1 0 -1.559495 -1.265722 -0.066278 11 1 0 -2.485655 0.274138 0.042236 12 6 0 -0.743682 0.350881 -1.181910 13 1 0 -0.920484 1.371759 -1.471761 14 6 0 0.490694 -0.210992 -1.481213 15 1 0 1.109527 0.254569 -2.228162 16 1 0 0.600961 -1.278356 -1.432089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074188 0.000000 3 H 1.075941 1.800199 0.000000 4 C 1.388702 2.126874 2.130468 0.000000 5 H 2.120783 3.056145 2.438590 1.075855 0.000000 6 C 2.412083 2.705138 3.378595 1.388873 2.120523 7 H 3.378350 3.756156 4.252108 2.130328 2.437458 8 H 2.705650 2.556007 3.756470 2.127220 3.056056 9 C 3.145863 3.445474 4.037500 2.676923 3.200109 10 H 3.445474 4.019189 4.164980 2.774803 2.920121 11 H 4.037500 4.164980 5.002166 3.481109 4.044045 12 C 2.676923 2.774803 3.481109 2.879647 3.574760 13 H 3.200109 2.920121 4.044045 3.574760 4.424972 14 C 2.022045 2.391182 2.460591 2.678768 3.201898 15 H 2.460914 2.547422 2.636575 3.482672 4.045999 16 H 2.391680 3.104227 2.547983 2.777331 2.922869 6 7 8 9 10 6 C 0.000000 7 H 1.075934 0.000000 8 H 1.074167 1.800619 0.000000 9 C 2.022045 2.460914 2.391680 0.000000 10 H 2.391182 2.547422 3.104227 1.074188 0.000000 11 H 2.460591 2.636575 2.547983 1.075941 1.800199 12 C 2.678768 3.482672 2.777331 1.388702 2.126874 13 H 3.201898 4.045999 2.922869 2.120783 3.056145 14 C 3.149152 4.040058 3.449231 2.412083 2.705138 15 H 4.040058 5.004222 4.167894 3.378350 3.756156 16 H 3.449231 4.167894 4.023046 2.705650 2.556007 11 12 13 14 15 11 H 0.000000 12 C 2.130468 0.000000 13 H 2.438590 1.075855 0.000000 14 C 3.378595 1.388873 2.120523 0.000000 15 H 4.252108 2.130328 2.437458 1.075934 0.000000 16 H 3.756470 2.127220 3.056056 1.074167 1.800619 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 1.548343 0.199055 0.192676 2 1 0 1.559495 1.265722 0.066278 3 1 0 2.485655 -0.274138 -0.042236 4 6 0 0.743682 -0.350881 1.181910 5 1 0 0.920484 -1.371759 1.471761 6 6 0 -0.490694 0.210992 1.481213 7 1 0 -1.109527 -0.254569 2.228162 8 1 0 -0.600961 1.278356 1.432089 9 6 0 -1.548343 -0.199055 -0.192676 10 1 0 -1.559495 -1.265722 -0.066278 11 1 0 -2.485655 0.274138 0.042236 12 6 0 -0.743682 0.350881 -1.181910 13 1 0 -0.920484 1.371759 -1.471761 14 6 0 0.490694 -0.210992 -1.481213 15 1 0 1.109527 0.254569 -2.228162 16 1 0 0.600961 -1.278356 -1.432089 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5920983 4.0300395 2.4701341 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 231.7419329808 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= 7.93D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\chairboat\chair_TS_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000631 -0.000103 -0.000374 Ang= 0.08 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -231.619316121 A.U. after 9 cycles NFock= 9 Conv=0.69D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 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 0.000388621 0.000674984 -0.000413993 2 1 -0.000035191 0.000088625 0.000160063 3 1 -0.000124185 -0.000284490 -0.000097123 4 6 -0.000016451 -0.000428929 0.000181715 5 1 0.000077938 0.000003370 0.000046358 6 6 -0.000319213 0.000523137 -0.000142963 7 1 -0.000064768 -0.000212966 -0.000140441 8 1 0.000137068 0.000082882 0.000031252 9 6 -0.000388621 -0.000674984 0.000413993 10 1 0.000035191 -0.000088625 -0.000160063 11 1 0.000124185 0.000284490 0.000097123 12 6 0.000016451 0.000428929 -0.000181715 13 1 -0.000077938 -0.000003370 -0.000046358 14 6 0.000319213 -0.000523137 0.000142963 15 1 0.000064768 0.000212966 0.000140441 16 1 -0.000137068 -0.000082882 -0.000031252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674984 RMS 0.000261083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000337900 RMS 0.000112433 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06556 0.00929 0.01364 0.01515 0.01609 Eigenvalues --- 0.01809 0.02491 0.03334 0.03606 0.03862 Eigenvalues --- 0.04011 0.04100 0.05533 0.05862 0.06041 Eigenvalues --- 0.06136 0.06150 0.06378 0.06715 0.07162 Eigenvalues --- 0.07640 0.07848 0.10791 0.13360 0.13740 Eigenvalues --- 0.14106 0.14922 0.16694 0.33920 0.38960 Eigenvalues --- 0.38999 0.39624 0.39734 0.39805 0.39851 Eigenvalues --- 0.40311 0.40348 0.40503 0.40524 0.45287 Eigenvalues --- 0.48591 0.53652 Eigenvectors required to have negative eigenvalues: R9 R4 R3 R12 D38 1 0.55025 -0.55025 0.14997 -0.14997 -0.14848 D16 R14 R6 D19 D41 1 -0.14848 0.14734 -0.14734 -0.13437 -0.13437 RFO step: Lambda0=0.000000000D+00 Lambda=-1.29953016D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00173477 RMS(Int)= 0.00000291 Iteration 2 RMS(Cart)= 0.00000255 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000128 ClnCor: largest displacement from symmetrization is 1.19D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02992 0.00007 0.00000 0.00019 0.00019 2.03011 R2 2.03323 0.00004 0.00000 0.00010 0.00010 2.03333 R3 2.62427 0.00034 0.00000 0.00104 0.00104 2.62531 R4 3.82111 -0.00010 0.00000 -0.00321 -0.00321 3.81790 R5 2.03307 0.00002 0.00000 -0.00001 -0.00001 2.03307 R6 2.62459 0.00029 0.00000 0.00075 0.00075 2.62534 R7 2.03322 0.00003 0.00000 0.00008 0.00008 2.03330 R8 2.02988 0.00007 0.00000 0.00018 0.00018 2.03007 R9 3.82111 -0.00010 0.00000 -0.00321 -0.00321 3.81790 R10 2.02992 0.00007 0.00000 0.00019 0.00019 2.03011 R11 2.03323 0.00004 0.00000 0.00010 0.00010 2.03333 R12 2.62427 0.00034 0.00000 0.00104 0.00104 2.62531 R13 2.03307 0.00002 0.00000 -0.00001 -0.00001 2.03307 R14 2.62459 0.00029 0.00000 0.00075 0.00075 2.62534 R15 2.03322 0.00003 0.00000 0.00008 0.00008 2.03330 R16 2.02988 0.00007 0.00000 0.00018 0.00018 2.03007 A1 1.98447 0.00010 0.00000 0.00168 0.00168 1.98616 A2 2.07495 -0.00002 0.00000 -0.00079 -0.00080 2.07416 A3 1.68041 0.00016 0.00000 0.00293 0.00293 1.68333 A4 2.07847 -0.00004 0.00000 -0.00065 -0.00066 2.07781 A5 1.75762 -0.00007 0.00000 -0.00278 -0.00278 1.75484 A6 1.77860 -0.00015 0.00000 -0.00041 -0.00041 1.77819 A7 2.06288 0.00000 0.00000 0.00004 0.00004 2.06292 A8 2.10399 -0.00005 0.00000 -0.00108 -0.00108 2.10291 A9 2.06222 0.00004 0.00000 0.00045 0.00045 2.06266 A10 2.07800 -0.00003 0.00000 -0.00060 -0.00060 2.07740 A11 2.07530 -0.00005 0.00000 -0.00104 -0.00104 2.07426 A12 1.77669 0.00007 0.00000 0.00127 0.00128 1.77796 A13 1.98523 0.00009 0.00000 0.00133 0.00133 1.98656 A14 1.75800 -0.00023 0.00000 -0.00322 -0.00322 1.75478 A15 1.68097 0.00014 0.00000 0.00254 0.00254 1.68351 A16 1.68041 0.00016 0.00000 0.00293 0.00293 1.68333 A17 1.75762 -0.00007 0.00000 -0.00278 -0.00278 1.75484 A18 1.77860 -0.00015 0.00000 -0.00041 -0.00041 1.77819 A19 1.98447 0.00010 0.00000 0.00168 0.00168 1.98616 A20 2.07495 -0.00002 0.00000 -0.00079 -0.00080 2.07416 A21 2.07847 -0.00004 0.00000 -0.00065 -0.00066 2.07781 A22 2.06288 0.00000 0.00000 0.00004 0.00004 2.06292 A23 2.10399 -0.00005 0.00000 -0.00108 -0.00108 2.10291 A24 2.06222 0.00004 0.00000 0.00045 0.00045 2.06266 A25 1.77669 0.00007 0.00000 0.00127 0.00128 1.77796 A26 1.75800 -0.00023 0.00000 -0.00322 -0.00322 1.75478 A27 1.68097 0.00014 0.00000 0.00254 0.00254 1.68351 A28 2.07800 -0.00003 0.00000 -0.00060 -0.00060 2.07740 A29 2.07530 -0.00005 0.00000 -0.00104 -0.00104 2.07426 A30 1.98523 0.00009 0.00000 0.00133 0.00133 1.98656 D1 -2.87296 0.00005 0.00000 0.00200 0.00200 -2.87096 D2 0.62234 0.00005 0.00000 0.00377 0.00377 0.62611 D3 -0.31896 0.00017 0.00000 0.00297 0.00297 -0.31598 D4 -3.10684 0.00016 0.00000 0.00474 0.00474 -3.10210 D5 1.59293 -0.00004 0.00000 -0.00097 -0.00097 1.59196 D6 -1.19496 -0.00004 0.00000 0.00080 0.00080 -1.19415 D7 -1.15894 0.00009 0.00000 0.00086 0.00086 -1.15809 D8 0.98776 0.00000 0.00000 -0.00053 -0.00053 0.98723 D9 3.00669 0.00008 0.00000 0.00083 0.00083 3.00752 D10 3.10632 -0.00004 0.00000 -0.00106 -0.00106 3.10526 D11 -1.03016 -0.00013 0.00000 -0.00245 -0.00245 -1.03260 D12 0.98877 -0.00005 0.00000 -0.00109 -0.00109 0.98768 D13 0.95856 0.00008 0.00000 0.00084 0.00084 0.95939 D14 3.10526 -0.00001 0.00000 -0.00055 -0.00055 3.10471 D15 -1.15899 0.00007 0.00000 0.00081 0.00081 -1.15818 D16 3.10482 -0.00009 0.00000 -0.00324 -0.00324 3.10159 D17 -0.62296 -0.00004 0.00000 -0.00337 -0.00337 -0.62633 D18 1.19394 0.00015 0.00000 0.00009 0.00009 1.19403 D19 0.31681 -0.00008 0.00000 -0.00139 -0.00139 0.31542 D20 2.87221 -0.00004 0.00000 -0.00152 -0.00152 2.87068 D21 -1.59407 0.00016 0.00000 0.00194 0.00194 -1.59213 D22 1.15894 -0.00009 0.00000 -0.00086 -0.00086 1.15809 D23 -3.10632 0.00004 0.00000 0.00106 0.00106 -3.10526 D24 -0.95856 -0.00008 0.00000 -0.00084 -0.00084 -0.95939 D25 -0.98776 0.00000 0.00000 0.00053 0.00053 -0.98723 D26 1.03016 0.00013 0.00000 0.00245 0.00245 1.03260 D27 -3.10526 0.00001 0.00000 0.00055 0.00055 -3.10471 D28 -3.00669 -0.00008 0.00000 -0.00083 -0.00083 -3.00752 D29 -0.98877 0.00005 0.00000 0.00109 0.00109 -0.98768 D30 1.15899 -0.00007 0.00000 -0.00081 -0.00081 1.15818 D31 -1.59293 0.00004 0.00000 0.00097 0.00097 -1.59196 D32 1.19496 0.00004 0.00000 -0.00080 -0.00080 1.19415 D33 2.87296 -0.00005 0.00000 -0.00200 -0.00200 2.87096 D34 -0.62234 -0.00005 0.00000 -0.00377 -0.00377 -0.62611 D35 0.31896 -0.00017 0.00000 -0.00297 -0.00297 0.31598 D36 3.10684 -0.00016 0.00000 -0.00474 -0.00474 3.10210 D37 -1.19394 -0.00015 0.00000 -0.00009 -0.00009 -1.19403 D38 -3.10482 0.00009 0.00000 0.00324 0.00324 -3.10159 D39 0.62296 0.00004 0.00000 0.00337 0.00337 0.62633 D40 1.59407 -0.00016 0.00000 -0.00194 -0.00194 1.59213 D41 -0.31681 0.00008 0.00000 0.00139 0.00139 -0.31542 D42 -2.87221 0.00004 0.00000 0.00152 0.00152 -2.87068 Item Value Threshold Converged? Maximum Force 0.000338 0.000450 YES RMS Force 0.000112 0.000300 YES Maximum Displacement 0.006393 0.001800 NO RMS Displacement 0.001735 0.001200 NO Predicted change in Energy=-6.497523D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.548521 0.200035 0.191946 2 1 0 1.560446 1.267021 0.067483 3 1 0 2.484339 -0.275219 -0.044995 4 6 0 0.744129 -0.350210 1.182002 5 1 0 0.921085 -1.371104 1.471693 6 6 0 -0.491129 0.211579 1.479668 7 1 0 -1.111147 -0.255452 2.224779 8 1 0 -0.600034 1.279232 1.431700 9 6 0 -1.548521 -0.200035 -0.191946 10 1 0 -1.560446 -1.267021 -0.067483 11 1 0 -2.484339 0.275219 0.044995 12 6 0 -0.744129 0.350210 -1.182002 13 1 0 -0.921085 1.371104 -1.471693 14 6 0 0.491129 -0.211579 -1.479668 15 1 0 1.111147 0.255452 -2.224779 16 1 0 0.600034 -1.279232 -1.431700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074287 0.000000 3 H 1.075994 1.801315 0.000000 4 C 1.389254 2.126961 2.130605 0.000000 5 H 2.121298 3.056189 2.438251 1.075852 0.000000 6 C 2.412164 2.705030 3.378606 1.389271 2.121155 7 H 3.378418 3.756229 4.252032 2.130354 2.437577 8 H 2.705169 2.555173 3.756368 2.127018 3.056089 9 C 3.146283 3.447497 4.036236 2.677037 3.199695 10 H 3.447497 4.022382 4.164668 2.777196 2.921967 11 H 4.036236 4.164668 4.999884 3.479504 4.042618 12 C 2.677037 2.777196 3.479504 2.879932 3.574626 13 H 3.199695 2.921967 4.042618 3.574626 4.424569 14 C 2.020346 2.392357 2.456669 2.677259 3.199983 15 H 2.456609 2.545507 2.630347 3.479609 4.042983 16 H 2.392506 3.106984 2.545898 2.777639 2.922534 6 7 8 9 10 6 C 0.000000 7 H 1.075978 0.000000 8 H 1.074264 1.801518 0.000000 9 C 2.020346 2.456609 2.392506 0.000000 10 H 2.392357 2.545507 3.106984 1.074287 0.000000 11 H 2.456669 2.630347 2.545898 1.075994 1.801315 12 C 2.677259 3.479609 2.777639 1.389254 2.126961 13 H 3.199983 4.042983 2.922534 2.121298 3.056189 14 C 3.146675 4.036352 3.448075 2.412164 2.705030 15 H 4.036352 4.999817 4.164865 3.378418 3.756229 16 H 3.448075 4.164865 4.023053 2.705169 2.555173 11 12 13 14 15 11 H 0.000000 12 C 2.130605 0.000000 13 H 2.438251 1.075852 0.000000 14 C 3.378606 1.389271 2.121155 0.000000 15 H 4.252032 2.130354 2.437577 1.075978 0.000000 16 H 3.756368 2.127018 3.056089 1.074264 1.801518 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 1.548521 0.200035 0.191946 2 1 0 1.560446 1.267021 0.067483 3 1 0 2.484339 -0.275219 -0.044995 4 6 0 0.744129 -0.350210 1.182002 5 1 0 0.921085 -1.371104 1.471693 6 6 0 -0.491129 0.211579 1.479668 7 1 0 -1.111147 -0.255452 2.224779 8 1 0 -0.600034 1.279232 1.431700 9 6 0 -1.548521 -0.200035 -0.191946 10 1 0 -1.560446 -1.267021 -0.067483 11 1 0 -2.484339 0.275219 0.044995 12 6 0 -0.744129 0.350210 -1.182002 13 1 0 -0.921085 1.371104 -1.471693 14 6 0 0.491129 -0.211579 -1.479668 15 1 0 1.111147 0.255452 -2.224779 16 1 0 0.600034 -1.279232 -1.431700 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5913422 4.0329527 2.4714417 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 231.7571461773 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= 7.94D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\chairboat\chair_TS_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000155 -0.000009 -0.000129 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) 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) = -231.619321947 A.U. after 8 cycles NFock= 8 Conv=0.68D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 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 0.000048390 0.000158470 -0.000018180 2 1 -0.000008256 -0.000017507 -0.000048126 3 1 -0.000013689 -0.000044116 0.000067551 4 6 -0.000072749 -0.000182439 -0.000107938 5 1 0.000015177 -0.000009086 -0.000008719 6 6 0.000007604 0.000096974 -0.000008956 7 1 0.000036940 -0.000001639 0.000034989 8 1 -0.000058462 -0.000010821 -0.000022795 9 6 -0.000048390 -0.000158470 0.000018180 10 1 0.000008256 0.000017507 0.000048126 11 1 0.000013689 0.000044116 -0.000067551 12 6 0.000072749 0.000182439 0.000107938 13 1 -0.000015177 0.000009086 0.000008719 14 6 -0.000007604 -0.000096974 0.000008956 15 1 -0.000036940 0.000001639 -0.000034989 16 1 0.000058462 0.000010821 0.000022795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182439 RMS 0.000065821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059229 RMS 0.000027400 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06556 0.00929 0.01098 0.01515 0.01609 Eigenvalues --- 0.02151 0.02490 0.03318 0.03606 0.03864 Eigenvalues --- 0.04011 0.04775 0.05532 0.05863 0.05982 Eigenvalues --- 0.06151 0.06204 0.06379 0.06722 0.07162 Eigenvalues --- 0.07641 0.07972 0.10717 0.13314 0.13728 Eigenvalues --- 0.14104 0.14897 0.16688 0.33920 0.38960 Eigenvalues --- 0.39000 0.39624 0.39734 0.39807 0.39851 Eigenvalues --- 0.40312 0.40348 0.40503 0.40527 0.45286 Eigenvalues --- 0.48593 0.53628 Eigenvectors required to have negative eigenvalues: R9 R4 R12 R3 D38 1 0.55026 -0.55026 -0.14984 0.14984 -0.14852 D16 R6 R14 D19 D41 1 -0.14852 -0.14731 0.14731 -0.13436 -0.13436 RFO step: Lambda0=0.000000000D+00 Lambda=-1.10057874D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00059094 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000009 ClnCor: largest displacement from symmetrization is 2.76D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03011 -0.00001 0.00000 -0.00008 -0.00008 2.03003 R2 2.03333 -0.00001 0.00000 0.00001 0.00001 2.03334 R3 2.62531 0.00003 0.00000 0.00007 0.00007 2.62538 R4 3.81790 -0.00006 0.00000 -0.00027 -0.00027 3.81763 R5 2.03307 0.00001 0.00000 0.00002 0.00002 2.03308 R6 2.62534 0.00004 0.00000 0.00004 0.00004 2.62538 R7 2.03330 0.00000 0.00000 0.00003 0.00003 2.03334 R8 2.03007 0.00000 0.00000 -0.00005 -0.00005 2.03002 R9 3.81790 -0.00006 0.00000 -0.00027 -0.00027 3.81763 R10 2.03011 -0.00001 0.00000 -0.00008 -0.00008 2.03003 R11 2.03333 -0.00001 0.00000 0.00001 0.00001 2.03334 R12 2.62531 0.00003 0.00000 0.00007 0.00007 2.62538 R13 2.03307 0.00001 0.00000 0.00002 0.00002 2.03308 R14 2.62534 0.00004 0.00000 0.00004 0.00004 2.62538 R15 2.03330 0.00000 0.00000 0.00003 0.00003 2.03334 R16 2.03007 0.00000 0.00000 -0.00005 -0.00005 2.03002 A1 1.98616 0.00001 0.00000 0.00035 0.00035 1.98651 A2 2.07416 0.00003 0.00000 0.00066 0.00066 2.07482 A3 1.68333 -0.00002 0.00000 -0.00018 -0.00018 1.68315 A4 2.07781 -0.00004 0.00000 -0.00099 -0.00099 2.07682 A5 1.75484 0.00004 0.00000 0.00061 0.00061 1.75545 A6 1.77819 -0.00002 0.00000 -0.00039 -0.00039 1.77780 A7 2.06292 0.00000 0.00000 -0.00021 -0.00021 2.06271 A8 2.10291 -0.00001 0.00000 0.00046 0.00046 2.10337 A9 2.06266 0.00002 0.00000 -0.00001 -0.00001 2.06266 A10 2.07740 -0.00002 0.00000 -0.00062 -0.00062 2.07678 A11 2.07426 0.00003 0.00000 0.00059 0.00059 2.07485 A12 1.77796 -0.00001 0.00000 -0.00026 -0.00026 1.77771 A13 1.98656 -0.00001 0.00000 -0.00002 -0.00002 1.98653 A14 1.75478 0.00002 0.00000 0.00065 0.00065 1.75543 A15 1.68351 -0.00002 0.00000 -0.00026 -0.00026 1.68325 A16 1.68333 -0.00002 0.00000 -0.00018 -0.00018 1.68315 A17 1.75484 0.00004 0.00000 0.00061 0.00061 1.75545 A18 1.77819 -0.00002 0.00000 -0.00039 -0.00039 1.77780 A19 1.98616 0.00001 0.00000 0.00035 0.00035 1.98651 A20 2.07416 0.00003 0.00000 0.00066 0.00066 2.07482 A21 2.07781 -0.00004 0.00000 -0.00099 -0.00099 2.07682 A22 2.06292 0.00000 0.00000 -0.00021 -0.00021 2.06271 A23 2.10291 -0.00001 0.00000 0.00046 0.00046 2.10337 A24 2.06266 0.00002 0.00000 -0.00001 -0.00001 2.06266 A25 1.77796 -0.00001 0.00000 -0.00026 -0.00026 1.77771 A26 1.75478 0.00002 0.00000 0.00065 0.00065 1.75543 A27 1.68351 -0.00002 0.00000 -0.00026 -0.00026 1.68325 A28 2.07740 -0.00002 0.00000 -0.00062 -0.00062 2.07678 A29 2.07426 0.00003 0.00000 0.00059 0.00059 2.07485 A30 1.98656 -0.00001 0.00000 -0.00002 -0.00002 1.98653 D1 -2.87096 -0.00001 0.00000 0.00017 0.00017 -2.87079 D2 0.62611 -0.00005 0.00000 -0.00061 -0.00061 0.62550 D3 -0.31598 0.00001 0.00000 0.00032 0.00032 -0.31567 D4 -3.10210 -0.00004 0.00000 -0.00046 -0.00046 -3.10256 D5 1.59196 0.00002 0.00000 0.00039 0.00039 1.59236 D6 -1.19415 -0.00003 0.00000 -0.00038 -0.00038 -1.19454 D7 -1.15809 0.00000 0.00000 -0.00079 -0.00079 -1.15888 D8 0.98723 -0.00002 0.00000 -0.00131 -0.00131 0.98592 D9 3.00752 -0.00002 0.00000 -0.00126 -0.00126 3.00626 D10 3.10526 -0.00002 0.00000 -0.00124 -0.00124 3.10402 D11 -1.03260 -0.00004 0.00000 -0.00176 -0.00176 -1.03436 D12 0.98768 -0.00004 0.00000 -0.00171 -0.00171 0.98597 D13 0.95939 0.00002 0.00000 -0.00025 -0.00025 0.95914 D14 3.10471 0.00001 0.00000 -0.00077 -0.00077 3.10394 D15 -1.15818 0.00000 0.00000 -0.00072 -0.00072 -1.15891 D16 3.10159 0.00005 0.00000 0.00082 0.00082 3.10241 D17 -0.62633 0.00006 0.00000 0.00071 0.00071 -0.62562 D18 1.19403 0.00004 0.00000 0.00045 0.00045 1.19449 D19 0.31542 0.00001 0.00000 0.00009 0.00009 0.31551 D20 2.87068 0.00002 0.00000 -0.00002 -0.00002 2.87066 D21 -1.59213 0.00000 0.00000 -0.00028 -0.00028 -1.59242 D22 1.15809 0.00000 0.00000 0.00079 0.00079 1.15888 D23 -3.10526 0.00002 0.00000 0.00124 0.00124 -3.10402 D24 -0.95939 -0.00002 0.00000 0.00025 0.00025 -0.95914 D25 -0.98723 0.00002 0.00000 0.00131 0.00131 -0.98592 D26 1.03260 0.00004 0.00000 0.00176 0.00176 1.03436 D27 -3.10471 -0.00001 0.00000 0.00077 0.00077 -3.10394 D28 -3.00752 0.00002 0.00000 0.00126 0.00126 -3.00626 D29 -0.98768 0.00004 0.00000 0.00171 0.00171 -0.98597 D30 1.15818 0.00000 0.00000 0.00072 0.00072 1.15891 D31 -1.59196 -0.00002 0.00000 -0.00039 -0.00039 -1.59236 D32 1.19415 0.00003 0.00000 0.00038 0.00038 1.19454 D33 2.87096 0.00001 0.00000 -0.00017 -0.00017 2.87079 D34 -0.62611 0.00005 0.00000 0.00061 0.00061 -0.62550 D35 0.31598 -0.00001 0.00000 -0.00032 -0.00032 0.31567 D36 3.10210 0.00004 0.00000 0.00046 0.00046 3.10256 D37 -1.19403 -0.00004 0.00000 -0.00045 -0.00045 -1.19449 D38 -3.10159 -0.00005 0.00000 -0.00082 -0.00082 -3.10241 D39 0.62633 -0.00006 0.00000 -0.00071 -0.00071 0.62562 D40 1.59213 0.00000 0.00000 0.00028 0.00028 1.59242 D41 -0.31542 -0.00001 0.00000 -0.00009 -0.00009 -0.31551 D42 -2.87068 -0.00002 0.00000 0.00002 0.00002 -2.87066 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.001796 0.001800 YES RMS Displacement 0.000591 0.001200 YES Predicted change in Energy=-5.502762D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,14) 2.0203 -DE/DX = -0.0001 ! ! R5 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3893 -DE/DX = 0.0 ! ! R7 R(6,7) 1.076 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0743 -DE/DX = 0.0 ! ! R9 R(6,9) 2.0203 -DE/DX = -0.0001 ! ! R10 R(9,10) 1.0743 -DE/DX = 0.0 ! ! R11 R(9,11) 1.076 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3893 -DE/DX = 0.0 ! ! R15 R(14,15) 1.076 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.7985 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8406 -DE/DX = 0.0 ! ! A3 A(2,1,14) 96.448 -DE/DX = 0.0 ! ! A4 A(3,1,4) 119.0498 -DE/DX = 0.0 ! ! A5 A(3,1,14) 100.5448 -DE/DX = 0.0 ! ! A6 A(4,1,14) 101.8828 -DE/DX = 0.0 ! ! A7 A(1,4,5) 118.1965 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.4876 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.1819 -DE/DX = 0.0 ! ! A10 A(4,6,7) 119.0262 -DE/DX = 0.0 ! ! A11 A(4,6,8) 118.8461 -DE/DX = 0.0 ! ! A12 A(4,6,9) 101.8698 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8213 -DE/DX = 0.0 ! ! A14 A(7,6,9) 100.5415 -DE/DX = 0.0 ! ! A15 A(8,6,9) 96.4582 -DE/DX = 0.0 ! ! A16 A(6,9,10) 96.448 -DE/DX = 0.0 ! ! A17 A(6,9,11) 100.5448 -DE/DX = 0.0 ! ! A18 A(6,9,12) 101.8828 -DE/DX = 0.0 ! ! A19 A(10,9,11) 113.7985 -DE/DX = 0.0 ! ! A20 A(10,9,12) 118.8406 -DE/DX = 0.0 ! ! A21 A(11,9,12) 119.0498 -DE/DX = 0.0 ! ! A22 A(9,12,13) 118.1965 -DE/DX = 0.0 ! ! A23 A(9,12,14) 120.4876 -DE/DX = 0.0 ! ! A24 A(13,12,14) 118.1819 -DE/DX = 0.0 ! ! A25 A(1,14,12) 101.8698 -DE/DX = 0.0 ! ! A26 A(1,14,15) 100.5415 -DE/DX = 0.0 ! ! A27 A(1,14,16) 96.4582 -DE/DX = 0.0 ! ! A28 A(12,14,15) 119.0262 -DE/DX = 0.0 ! ! A29 A(12,14,16) 118.8461 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8213 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -164.4941 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 35.8733 -DE/DX = -0.0001 ! ! D3 D(3,1,4,5) -18.1046 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -177.7372 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) 91.2128 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) -68.4199 -DE/DX = 0.0 ! ! D7 D(2,1,14,12) -66.3534 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) 56.5643 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) 172.3183 -DE/DX = 0.0 ! ! D10 D(3,1,14,12) 177.9184 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) -59.1639 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) 56.5901 -DE/DX = 0.0 ! ! D13 D(4,1,14,12) 54.9692 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) 177.8869 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) -66.3591 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 177.7078 -DE/DX = 0.0001 ! ! D17 D(1,4,6,8) -35.8863 -DE/DX = 0.0001 ! ! D18 D(1,4,6,9) 68.413 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) 18.0722 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) 164.4781 -DE/DX = 0.0 ! ! D21 D(5,4,6,9) -91.2226 -DE/DX = 0.0 ! ! D22 D(4,6,9,10) 66.3534 -DE/DX = 0.0 ! ! D23 D(4,6,9,11) -177.9184 -DE/DX = 0.0 ! ! D24 D(4,6,9,12) -54.9692 -DE/DX = 0.0 ! ! D25 D(7,6,9,10) -56.5643 -DE/DX = 0.0 ! ! D26 D(7,6,9,11) 59.1639 -DE/DX = 0.0 ! ! D27 D(7,6,9,12) -177.8869 -DE/DX = 0.0 ! ! D28 D(8,6,9,10) -172.3183 -DE/DX = 0.0 ! ! D29 D(8,6,9,11) -56.5901 -DE/DX = 0.0 ! ! D30 D(8,6,9,12) 66.3591 -DE/DX = 0.0 ! ! D31 D(6,9,12,13) -91.2128 -DE/DX = 0.0 ! ! D32 D(6,9,12,14) 68.4199 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) 164.4941 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) -35.8733 -DE/DX = 0.0001 ! ! D35 D(11,9,12,13) 18.1046 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) 177.7372 -DE/DX = 0.0 ! ! D37 D(9,12,14,1) -68.413 -DE/DX = 0.0 ! ! D38 D(9,12,14,15) -177.7078 -DE/DX = -0.0001 ! ! D39 D(9,12,14,16) 35.8863 -DE/DX = -0.0001 ! ! D40 D(13,12,14,1) 91.2226 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) -18.0722 -DE/DX = 0.0 ! ! D42 D(13,12,14,16) -164.4781 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.548521 0.200035 0.191946 2 1 0 1.560446 1.267021 0.067483 3 1 0 2.484339 -0.275219 -0.044995 4 6 0 0.744129 -0.350210 1.182002 5 1 0 0.921085 -1.371104 1.471693 6 6 0 -0.491129 0.211579 1.479668 7 1 0 -1.111147 -0.255452 2.224779 8 1 0 -0.600034 1.279232 1.431700 9 6 0 -1.548521 -0.200035 -0.191946 10 1 0 -1.560446 -1.267021 -0.067483 11 1 0 -2.484339 0.275219 0.044995 12 6 0 -0.744129 0.350210 -1.182002 13 1 0 -0.921085 1.371104 -1.471693 14 6 0 0.491129 -0.211579 -1.479668 15 1 0 1.111147 0.255452 -2.224779 16 1 0 0.600034 -1.279232 -1.431700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074287 0.000000 3 H 1.075994 1.801315 0.000000 4 C 1.389254 2.126961 2.130605 0.000000 5 H 2.121298 3.056189 2.438251 1.075852 0.000000 6 C 2.412164 2.705030 3.378606 1.389271 2.121155 7 H 3.378418 3.756229 4.252032 2.130354 2.437577 8 H 2.705169 2.555173 3.756368 2.127018 3.056089 9 C 3.146283 3.447497 4.036236 2.677037 3.199695 10 H 3.447497 4.022382 4.164668 2.777196 2.921967 11 H 4.036236 4.164668 4.999884 3.479504 4.042618 12 C 2.677037 2.777196 3.479504 2.879932 3.574626 13 H 3.199695 2.921967 4.042618 3.574626 4.424569 14 C 2.020346 2.392357 2.456669 2.677259 3.199983 15 H 2.456609 2.545507 2.630347 3.479609 4.042983 16 H 2.392506 3.106984 2.545898 2.777639 2.922534 6 7 8 9 10 6 C 0.000000 7 H 1.075978 0.000000 8 H 1.074264 1.801518 0.000000 9 C 2.020346 2.456609 2.392506 0.000000 10 H 2.392357 2.545507 3.106984 1.074287 0.000000 11 H 2.456669 2.630347 2.545898 1.075994 1.801315 12 C 2.677259 3.479609 2.777639 1.389254 2.126961 13 H 3.199983 4.042983 2.922534 2.121298 3.056189 14 C 3.146675 4.036352 3.448075 2.412164 2.705030 15 H 4.036352 4.999817 4.164865 3.378418 3.756229 16 H 3.448075 4.164865 4.023053 2.705169 2.555173 11 12 13 14 15 11 H 0.000000 12 C 2.130605 0.000000 13 H 2.438251 1.075852 0.000000 14 C 3.378606 1.389271 2.121155 0.000000 15 H 4.252032 2.130354 2.437577 1.075978 0.000000 16 H 3.756368 2.127018 3.056089 1.074264 1.801518 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 1.548521 0.200035 0.191946 2 1 0 1.560446 1.267021 0.067483 3 1 0 2.484339 -0.275219 -0.044995 4 6 0 0.744129 -0.350210 1.182002 5 1 0 0.921085 -1.371104 1.471693 6 6 0 -0.491129 0.211579 1.479668 7 1 0 -1.111147 -0.255452 2.224779 8 1 0 -0.600034 1.279232 1.431700 9 6 0 -1.548521 -0.200035 -0.191946 10 1 0 -1.560446 -1.267021 -0.067483 11 1 0 -2.484339 0.275219 0.044995 12 6 0 -0.744129 0.350210 -1.182002 13 1 0 -0.921085 1.371104 -1.471693 14 6 0 0.491129 -0.211579 -1.479668 15 1 0 1.111147 0.255452 -2.224779 16 1 0 0.600034 -1.279232 -1.431700 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5913422 4.0329527 2.4714417 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17064 -11.17001 -11.16993 -11.16972 -11.15037 Alpha occ. eigenvalues -- -11.15036 -1.10055 -1.03229 -0.95522 -0.87202 Alpha occ. eigenvalues -- -0.76464 -0.74764 -0.65473 -0.63085 -0.60675 Alpha occ. eigenvalues -- -0.57218 -0.52890 -0.50791 -0.50760 -0.50304 Alpha occ. eigenvalues -- -0.47892 -0.33716 -0.28107 Alpha virt. eigenvalues -- 0.14409 0.20681 0.28006 0.28795 0.30975 Alpha virt. eigenvalues -- 0.32780 0.33092 0.34112 0.37761 0.38017 Alpha virt. eigenvalues -- 0.38453 0.38827 0.41866 0.53032 0.53981 Alpha virt. eigenvalues -- 0.57309 0.57350 0.88004 0.88840 0.89356 Alpha virt. eigenvalues -- 0.93606 0.97956 0.98260 1.06969 1.07131 Alpha virt. eigenvalues -- 1.07488 1.09164 1.12114 1.14698 1.20027 Alpha virt. eigenvalues -- 1.26119 1.28944 1.29565 1.31541 1.33176 Alpha virt. eigenvalues -- 1.34285 1.38374 1.40621 1.41963 1.43376 Alpha virt. eigenvalues -- 1.45978 1.48862 1.61254 1.62720 1.67663 Alpha virt. eigenvalues -- 1.77699 1.95847 2.00027 2.28258 2.30807 Alpha virt. eigenvalues -- 2.75449 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373149 0.397059 0.387629 0.438458 -0.042374 -0.112915 2 H 0.397059 0.474545 -0.024099 -0.049800 0.002278 0.000553 3 H 0.387629 -0.024099 0.471727 -0.044397 -0.002376 0.003384 4 C 0.438458 -0.049800 -0.044397 5.303563 0.407661 0.438441 5 H -0.042374 0.002278 -0.002376 0.407661 0.468808 -0.042400 6 C -0.112915 0.000553 0.003384 0.438441 -0.042400 5.373171 7 H 0.003387 -0.000042 -0.000062 -0.044445 -0.002379 0.387638 8 H 0.000555 0.001861 -0.000042 -0.049784 0.002278 0.397059 9 C -0.018492 0.000461 0.000188 -0.055778 0.000216 0.093378 10 H 0.000461 -0.000005 -0.000011 -0.006385 0.000398 -0.021002 11 H 0.000188 -0.000011 0.000000 0.001083 -0.000016 -0.010586 12 C -0.055778 -0.006385 0.001083 -0.052515 0.000008 -0.055747 13 H 0.000216 0.000398 -0.000016 0.000008 0.000004 0.000214 14 C 0.093378 -0.021002 -0.010586 -0.055747 0.000214 -0.018477 15 H -0.010586 -0.000563 -0.000291 0.001083 -0.000016 0.000187 16 H -0.020991 0.000959 -0.000564 -0.006380 0.000397 0.000460 7 8 9 10 11 12 1 C 0.003387 0.000555 -0.018492 0.000461 0.000188 -0.055778 2 H -0.000042 0.001861 0.000461 -0.000005 -0.000011 -0.006385 3 H -0.000062 -0.000042 0.000188 -0.000011 0.000000 0.001083 4 C -0.044445 -0.049784 -0.055778 -0.006385 0.001083 -0.052515 5 H -0.002379 0.002278 0.000216 0.000398 -0.000016 0.000008 6 C 0.387638 0.397059 0.093378 -0.021002 -0.010586 -0.055747 7 H 0.471737 -0.024073 -0.010586 -0.000563 -0.000291 0.001083 8 H -0.024073 0.474464 -0.020991 0.000959 -0.000564 -0.006380 9 C -0.010586 -0.020991 5.373149 0.397059 0.387629 0.438458 10 H -0.000563 0.000959 0.397059 0.474545 -0.024099 -0.049800 11 H -0.000291 -0.000564 0.387629 -0.024099 0.471727 -0.044397 12 C 0.001083 -0.006380 0.438458 -0.049800 -0.044397 5.303563 13 H -0.000016 0.000397 -0.042374 0.002278 -0.002376 0.407661 14 C 0.000187 0.000460 -0.112915 0.000553 0.003384 0.438441 15 H 0.000000 -0.000011 0.003387 -0.000042 -0.000062 -0.044445 16 H -0.000011 -0.000005 0.000555 0.001861 -0.000042 -0.049784 13 14 15 16 1 C 0.000216 0.093378 -0.010586 -0.020991 2 H 0.000398 -0.021002 -0.000563 0.000959 3 H -0.000016 -0.010586 -0.000291 -0.000564 4 C 0.000008 -0.055747 0.001083 -0.006380 5 H 0.000004 0.000214 -0.000016 0.000397 6 C 0.000214 -0.018477 0.000187 0.000460 7 H -0.000016 0.000187 0.000000 -0.000011 8 H 0.000397 0.000460 -0.000011 -0.000005 9 C -0.042374 -0.112915 0.003387 0.000555 10 H 0.002278 0.000553 -0.000042 0.001861 11 H -0.002376 0.003384 -0.000062 -0.000042 12 C 0.407661 0.438441 -0.044445 -0.049784 13 H 0.468808 -0.042400 -0.002379 0.002278 14 C -0.042400 5.373171 0.387638 0.397059 15 H -0.002379 0.387638 0.471737 -0.024073 16 H 0.002278 0.397059 -0.024073 0.474464 Mulliken charges: 1 1 C -0.433346 2 H 0.223791 3 H 0.218432 4 C -0.225067 5 H 0.207298 6 C -0.433360 7 H 0.218436 8 H 0.223815 9 C -0.433346 10 H 0.223791 11 H 0.218432 12 C -0.225067 13 H 0.207298 14 C -0.433360 15 H 0.218436 16 H 0.223815 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008877 4 C -0.017768 6 C 0.008891 9 C 0.008877 12 C -0.017768 14 C 0.008891 Electronic spatial extent (au): = 569.9074 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= -38.1907 YY= -36.6902 ZZ= -42.0152 XY= -0.8706 XZ= -4.0335 YZ= -1.3718 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7747 YY= 2.2752 ZZ= -3.0498 XY= -0.8706 XZ= -4.0335 YZ= -1.3718 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= -327.2487 YYYY= -86.6615 ZZZZ= -369.5380 XXXY= -2.1666 XXXZ= -17.9487 YYYX= 2.7198 YYYZ= 3.2518 ZZZX= -26.4477 ZZZY= -3.7479 XXYY= -69.6322 XXZZ= -120.7260 YYZZ= -71.4159 XXYZ= -1.1526 YYXZ= -1.7860 ZZXY= -0.1205 N-N= 2.317571461773D+02 E-N=-1.001854592729D+03 KE= 2.312266563413D+02 Symmetry AG KE= 1.142144574669D+02 Symmetry AU KE= 1.170121988743D+02 1|1| IMPERIAL COLLEGE-CHWS-278|FTS|RHF|3-21G|C6H10|JAS213|02-Feb-2016| 0||# opt=(calcfc,ts,noeigen) freq rhf/3-21g geom=connectivity||chair T S opt||0,1|C,1.5485209418,0.2000352698,0.1919461859|H,1.5604458865,1.2 670214112,0.0674827472|H,2.4843386284,-0.2752194942,-0.044995394|C,0.7 441287762,-0.3502104929,1.1820015956|H,0.9210852848,-1.3711036738,1.47 16926341|C,-0.491129077,0.2115791206,1.4796682054|H,-1.11114653,-0.255 4520568,2.2247788244|H,-0.6000335577,1.2792319549,1.4317000316|C,-1.54 85209418,-0.2000352698,-0.1919461859|H,-1.5604458865,-1.2670214112,-0. 0674827472|H,-2.4843386284,0.2752194942,0.044995394|C,-0.7441287762,0. 3502104929,-1.1820015956|H,-0.9210852848,1.3711036738,-1.4716926341|C, 0.491129077,-0.2115791206,-1.4796682054|H,1.11114653,0.2554520568,-2.2 247788244|H,0.6000335577,-1.2792319549,-1.4317000316||Version=EM64W-G0 9RevD.01|State=1-AG|HF=-231.6193219|RMSD=6.848e-009|RMSF=6.582e-005|Di pole=0.,0.,0.|Quadrupole=0.5759335,1.6915233,-2.2674568,-0.6472692,-2. 9987808,-1.0199031|PG=CI [X(C6H10)]||@ The number of Unix installations has grown to 10, with more expected. -- The Unix Programmer's Manual, 2nd Edition, June, 1972. Job cpu time: 0 days 0 hours 0 minutes 32.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 02 13:53:25 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\chairboat\chair_TS_optfreq.chk" ------------ chair TS opt ------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.5485209418,0.2000352698,0.1919461859 H,0,1.5604458865,1.2670214112,0.0674827472 H,0,2.4843386284,-0.2752194942,-0.044995394 C,0,0.7441287762,-0.3502104929,1.1820015956 H,0,0.9210852848,-1.3711036738,1.4716926341 C,0,-0.491129077,0.2115791206,1.4796682054 H,0,-1.11114653,-0.2554520568,2.2247788244 H,0,-0.6000335577,1.2792319549,1.4317000316 C,0,-1.5485209418,-0.2000352698,-0.1919461859 H,0,-1.5604458865,-1.2670214112,-0.0674827472 H,0,-2.4843386284,0.2752194942,0.044995394 C,0,-0.7441287762,0.3502104929,-1.1820015956 H,0,-0.9210852848,1.3711036738,-1.4716926341 C,0,0.491129077,-0.2115791206,-1.4796682054 H,0,1.11114653,0.2554520568,-2.2247788244 H,0,0.6000335577,-1.2792319549,-1.4317000316 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.0203 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0759 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3893 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0743 calculate D2E/DX2 analytically ! ! R9 R(6,9) 2.0203 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0743 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.076 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0759 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.3893 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.7985 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8406 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 96.448 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 119.0498 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 100.5448 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 101.8828 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 118.1965 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.4876 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.1819 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 119.0262 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 118.8461 calculate D2E/DX2 analytically ! ! A12 A(4,6,9) 101.8698 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8213 calculate D2E/DX2 analytically ! ! A14 A(7,6,9) 100.5415 calculate D2E/DX2 analytically ! ! A15 A(8,6,9) 96.4582 calculate D2E/DX2 analytically ! ! A16 A(6,9,10) 96.448 calculate D2E/DX2 analytically ! ! A17 A(6,9,11) 100.5448 calculate D2E/DX2 analytically ! ! A18 A(6,9,12) 101.8828 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 113.7985 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 118.8406 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 119.0498 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 118.1965 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 120.4876 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 118.1819 calculate D2E/DX2 analytically ! ! A25 A(1,14,12) 101.8698 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 100.5415 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 96.4582 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 119.0262 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 118.8461 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8213 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -164.4941 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 35.8733 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -18.1046 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -177.7372 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) 91.2128 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) -68.4199 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,12) -66.3534 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) 56.5643 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) 172.3183 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,12) 177.9184 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) -59.1639 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) 56.5901 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,12) 54.9692 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,15) 177.8869 calculate D2E/DX2 analytically ! ! D15 D(4,1,14,16) -66.3591 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) 177.7078 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) -35.8863 calculate D2E/DX2 analytically ! ! D18 D(1,4,6,9) 68.413 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,7) 18.0722 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,8) 164.4781 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,9) -91.2226 calculate D2E/DX2 analytically ! ! D22 D(4,6,9,10) 66.3534 calculate D2E/DX2 analytically ! ! D23 D(4,6,9,11) -177.9184 calculate D2E/DX2 analytically ! ! D24 D(4,6,9,12) -54.9692 calculate D2E/DX2 analytically ! ! D25 D(7,6,9,10) -56.5643 calculate D2E/DX2 analytically ! ! D26 D(7,6,9,11) 59.1639 calculate D2E/DX2 analytically ! ! D27 D(7,6,9,12) -177.8869 calculate D2E/DX2 analytically ! ! D28 D(8,6,9,10) -172.3183 calculate D2E/DX2 analytically ! ! D29 D(8,6,9,11) -56.5901 calculate D2E/DX2 analytically ! ! D30 D(8,6,9,12) 66.3591 calculate D2E/DX2 analytically ! ! D31 D(6,9,12,13) -91.2128 calculate D2E/DX2 analytically ! ! D32 D(6,9,12,14) 68.4199 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,13) 164.4941 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,14) -35.8733 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,13) 18.1046 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,14) 177.7372 calculate D2E/DX2 analytically ! ! D37 D(9,12,14,1) -68.413 calculate D2E/DX2 analytically ! ! D38 D(9,12,14,15) -177.7078 calculate D2E/DX2 analytically ! ! D39 D(9,12,14,16) 35.8863 calculate D2E/DX2 analytically ! ! D40 D(13,12,14,1) 91.2226 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,15) -18.0722 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,16) -164.4781 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.548521 0.200035 0.191946 2 1 0 1.560446 1.267021 0.067483 3 1 0 2.484339 -0.275219 -0.044995 4 6 0 0.744129 -0.350210 1.182002 5 1 0 0.921085 -1.371104 1.471693 6 6 0 -0.491129 0.211579 1.479668 7 1 0 -1.111147 -0.255452 2.224779 8 1 0 -0.600034 1.279232 1.431700 9 6 0 -1.548521 -0.200035 -0.191946 10 1 0 -1.560446 -1.267021 -0.067483 11 1 0 -2.484339 0.275219 0.044995 12 6 0 -0.744129 0.350210 -1.182002 13 1 0 -0.921085 1.371104 -1.471693 14 6 0 0.491129 -0.211579 -1.479668 15 1 0 1.111147 0.255452 -2.224779 16 1 0 0.600034 -1.279232 -1.431700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074287 0.000000 3 H 1.075994 1.801315 0.000000 4 C 1.389254 2.126961 2.130605 0.000000 5 H 2.121298 3.056189 2.438251 1.075852 0.000000 6 C 2.412164 2.705030 3.378606 1.389271 2.121155 7 H 3.378418 3.756229 4.252032 2.130354 2.437577 8 H 2.705169 2.555173 3.756368 2.127018 3.056089 9 C 3.146283 3.447497 4.036236 2.677037 3.199695 10 H 3.447497 4.022382 4.164668 2.777196 2.921967 11 H 4.036236 4.164668 4.999884 3.479504 4.042618 12 C 2.677037 2.777196 3.479504 2.879932 3.574626 13 H 3.199695 2.921967 4.042618 3.574626 4.424569 14 C 2.020346 2.392357 2.456669 2.677259 3.199983 15 H 2.456609 2.545507 2.630347 3.479609 4.042983 16 H 2.392506 3.106984 2.545898 2.777639 2.922534 6 7 8 9 10 6 C 0.000000 7 H 1.075978 0.000000 8 H 1.074264 1.801518 0.000000 9 C 2.020346 2.456609 2.392506 0.000000 10 H 2.392357 2.545507 3.106984 1.074287 0.000000 11 H 2.456669 2.630347 2.545898 1.075994 1.801315 12 C 2.677259 3.479609 2.777639 1.389254 2.126961 13 H 3.199983 4.042983 2.922534 2.121298 3.056189 14 C 3.146675 4.036352 3.448075 2.412164 2.705030 15 H 4.036352 4.999817 4.164865 3.378418 3.756229 16 H 3.448075 4.164865 4.023053 2.705169 2.555173 11 12 13 14 15 11 H 0.000000 12 C 2.130605 0.000000 13 H 2.438251 1.075852 0.000000 14 C 3.378606 1.389271 2.121155 0.000000 15 H 4.252032 2.130354 2.437577 1.075978 0.000000 16 H 3.756368 2.127018 3.056089 1.074264 1.801518 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 1.548521 0.200035 0.191946 2 1 0 1.560446 1.267021 0.067483 3 1 0 2.484339 -0.275219 -0.044995 4 6 0 0.744129 -0.350210 1.182002 5 1 0 0.921085 -1.371104 1.471693 6 6 0 -0.491129 0.211579 1.479668 7 1 0 -1.111147 -0.255452 2.224779 8 1 0 -0.600034 1.279232 1.431700 9 6 0 -1.548521 -0.200035 -0.191946 10 1 0 -1.560446 -1.267021 -0.067483 11 1 0 -2.484339 0.275219 0.044995 12 6 0 -0.744129 0.350210 -1.182002 13 1 0 -0.921085 1.371104 -1.471693 14 6 0 0.491129 -0.211579 -1.479668 15 1 0 1.111147 0.255452 -2.224779 16 1 0 0.600034 -1.279232 -1.431700 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5913422 4.0329527 2.4714417 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 231.7571461773 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= 7.94D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\chairboat\chair_TS_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (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) = -231.619321947 A.U. after 1 cycles NFock= 1 Conv=0.84D-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 symmetry-blocked form, NReq=5785819. 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= 2.64D+01 2.96D+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= 2.50D+00 4.62D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.64D-01 1.61D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 6.96D-03 2.59D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.06D-04 2.76D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.45D-06 7.27D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 3.36D-08 5.62D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 2.92D-10 4.85D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 3.41D-12 5.73D-07. 1 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 5.78D-14 9.22D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 28 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= 1.50D+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 symmetry-blocked form, NReq=5786187. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 5.56D-02 1.12D-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= 2.10D-03 1.81D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 6.70D-05 1.83D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 7.79D-07 1.62D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 9.02D-09 2.34D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 8.24D-11 1.96D-06. 24 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 6.25D-13 1.09D-07. 4 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 3.93D-15 8.79D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 172 with 27 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 (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17064 -11.17001 -11.16993 -11.16972 -11.15037 Alpha occ. eigenvalues -- -11.15036 -1.10055 -1.03229 -0.95522 -0.87202 Alpha occ. eigenvalues -- -0.76464 -0.74764 -0.65473 -0.63085 -0.60675 Alpha occ. eigenvalues -- -0.57218 -0.52890 -0.50791 -0.50760 -0.50304 Alpha occ. eigenvalues -- -0.47892 -0.33716 -0.28107 Alpha virt. eigenvalues -- 0.14409 0.20681 0.28006 0.28795 0.30975 Alpha virt. eigenvalues -- 0.32780 0.33092 0.34112 0.37761 0.38017 Alpha virt. eigenvalues -- 0.38453 0.38827 0.41866 0.53032 0.53981 Alpha virt. eigenvalues -- 0.57309 0.57350 0.88004 0.88840 0.89356 Alpha virt. eigenvalues -- 0.93606 0.97956 0.98260 1.06969 1.07131 Alpha virt. eigenvalues -- 1.07488 1.09164 1.12114 1.14698 1.20027 Alpha virt. eigenvalues -- 1.26119 1.28944 1.29565 1.31541 1.33176 Alpha virt. eigenvalues -- 1.34285 1.38374 1.40621 1.41963 1.43376 Alpha virt. eigenvalues -- 1.45978 1.48862 1.61254 1.62720 1.67663 Alpha virt. eigenvalues -- 1.77699 1.95847 2.00027 2.28258 2.30807 Alpha virt. eigenvalues -- 2.75449 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373149 0.397059 0.387629 0.438458 -0.042374 -0.112915 2 H 0.397059 0.474545 -0.024099 -0.049800 0.002278 0.000553 3 H 0.387629 -0.024099 0.471727 -0.044397 -0.002376 0.003384 4 C 0.438458 -0.049800 -0.044397 5.303563 0.407661 0.438441 5 H -0.042374 0.002278 -0.002376 0.407661 0.468808 -0.042400 6 C -0.112915 0.000553 0.003384 0.438441 -0.042400 5.373171 7 H 0.003387 -0.000042 -0.000062 -0.044445 -0.002379 0.387638 8 H 0.000555 0.001861 -0.000042 -0.049784 0.002278 0.397059 9 C -0.018492 0.000461 0.000188 -0.055778 0.000216 0.093378 10 H 0.000461 -0.000005 -0.000011 -0.006385 0.000398 -0.021002 11 H 0.000188 -0.000011 0.000000 0.001083 -0.000016 -0.010586 12 C -0.055778 -0.006385 0.001083 -0.052515 0.000008 -0.055747 13 H 0.000216 0.000398 -0.000016 0.000008 0.000004 0.000214 14 C 0.093378 -0.021002 -0.010586 -0.055747 0.000214 -0.018477 15 H -0.010586 -0.000563 -0.000291 0.001083 -0.000016 0.000187 16 H -0.020991 0.000959 -0.000564 -0.006380 0.000397 0.000460 7 8 9 10 11 12 1 C 0.003387 0.000555 -0.018492 0.000461 0.000188 -0.055778 2 H -0.000042 0.001861 0.000461 -0.000005 -0.000011 -0.006385 3 H -0.000062 -0.000042 0.000188 -0.000011 0.000000 0.001083 4 C -0.044445 -0.049784 -0.055778 -0.006385 0.001083 -0.052515 5 H -0.002379 0.002278 0.000216 0.000398 -0.000016 0.000008 6 C 0.387638 0.397059 0.093378 -0.021002 -0.010586 -0.055747 7 H 0.471737 -0.024073 -0.010586 -0.000563 -0.000291 0.001083 8 H -0.024073 0.474464 -0.020991 0.000959 -0.000564 -0.006380 9 C -0.010586 -0.020991 5.373149 0.397059 0.387629 0.438458 10 H -0.000563 0.000959 0.397059 0.474545 -0.024099 -0.049800 11 H -0.000291 -0.000564 0.387629 -0.024099 0.471727 -0.044397 12 C 0.001083 -0.006380 0.438458 -0.049800 -0.044397 5.303563 13 H -0.000016 0.000397 -0.042374 0.002278 -0.002376 0.407661 14 C 0.000187 0.000460 -0.112915 0.000553 0.003384 0.438441 15 H 0.000000 -0.000011 0.003387 -0.000042 -0.000062 -0.044445 16 H -0.000011 -0.000005 0.000555 0.001861 -0.000042 -0.049784 13 14 15 16 1 C 0.000216 0.093378 -0.010586 -0.020991 2 H 0.000398 -0.021002 -0.000563 0.000959 3 H -0.000016 -0.010586 -0.000291 -0.000564 4 C 0.000008 -0.055747 0.001083 -0.006380 5 H 0.000004 0.000214 -0.000016 0.000397 6 C 0.000214 -0.018477 0.000187 0.000460 7 H -0.000016 0.000187 0.000000 -0.000011 8 H 0.000397 0.000460 -0.000011 -0.000005 9 C -0.042374 -0.112915 0.003387 0.000555 10 H 0.002278 0.000553 -0.000042 0.001861 11 H -0.002376 0.003384 -0.000062 -0.000042 12 C 0.407661 0.438441 -0.044445 -0.049784 13 H 0.468808 -0.042400 -0.002379 0.002278 14 C -0.042400 5.373171 0.387638 0.397059 15 H -0.002379 0.387638 0.471737 -0.024073 16 H 0.002278 0.397059 -0.024073 0.474464 Mulliken charges: 1 1 C -0.433346 2 H 0.223791 3 H 0.218432 4 C -0.225067 5 H 0.207298 6 C -0.433360 7 H 0.218436 8 H 0.223815 9 C -0.433346 10 H 0.223791 11 H 0.218432 12 C -0.225067 13 H 0.207298 14 C -0.433360 15 H 0.218436 16 H 0.223815 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008877 4 C -0.017768 6 C 0.008891 9 C 0.008877 12 C -0.017768 14 C 0.008891 APT charges: 1 1 C 0.084217 2 H -0.009782 3 H 0.018028 4 C -0.212459 5 H 0.027469 6 C 0.084253 7 H 0.018011 8 H -0.009735 9 C 0.084217 10 H -0.009782 11 H 0.018028 12 C -0.212459 13 H 0.027469 14 C 0.084253 15 H 0.018011 16 H -0.009735 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092462 4 C -0.184991 6 C 0.092529 9 C 0.092462 12 C -0.184991 14 C 0.092529 Electronic spatial extent (au): = 569.9074 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= -38.1907 YY= -36.6902 ZZ= -42.0152 XY= -0.8706 XZ= -4.0335 YZ= -1.3718 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7747 YY= 2.2752 ZZ= -3.0498 XY= -0.8706 XZ= -4.0335 YZ= -1.3718 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= -327.2487 YYYY= -86.6615 ZZZZ= -369.5380 XXXY= -2.1666 XXXZ= -17.9487 YYYX= 2.7198 YYYZ= 3.2518 ZZZX= -26.4477 ZZZY= -3.7479 XXYY= -69.6322 XXZZ= -120.7260 YYZZ= -71.4159 XXYZ= -1.1526 YYXZ= -1.7860 ZZXY= -0.1205 N-N= 2.317571461773D+02 E-N=-1.001854592755D+03 KE= 2.312266563515D+02 Symmetry AG KE= 1.142144574748D+02 Symmetry AU KE= 1.170121988767D+02 Exact polarizability: 68.793 -3.560 50.402 -3.353 -5.459 65.677 Approx polarizability: 67.404 -4.514 46.690 -2.773 -6.952 64.860 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.6358 -5.6111 0.0006 0.0008 0.0010 2.1191 Low frequencies --- 5.3267 209.4013 395.9667 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.1079279 0.4893637 6.4618638 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 0.0000000 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 AU AU AG Frequencies -- -817.6358 209.4013 395.9666 Red. masses -- 9.8870 2.2187 6.7666 Frc consts -- 3.8943 0.0573 0.6251 IR Inten -- 5.8745 1.5721 0.0000 Raman Activ -- 0.0000 0.0000 16.8503 Depolar (P) -- 0.0000 0.0000 0.3848 Depolar (U) -- 0.0000 0.0000 0.5558 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 -0.04 -0.40 -0.04 0.16 -0.01 0.18 0.03 0.28 2 1 0.15 0.04 0.15 -0.25 0.16 -0.03 0.07 0.01 0.14 3 1 -0.02 0.04 0.01 0.05 0.33 -0.03 0.14 0.00 0.20 4 6 -0.11 0.00 0.07 0.05 0.00 -0.03 0.11 0.00 0.17 5 1 -0.05 0.00 0.03 0.18 0.00 -0.11 0.14 0.02 0.22 6 6 0.29 0.04 0.33 -0.01 -0.15 0.04 0.18 0.03 0.28 7 1 -0.02 -0.04 0.01 0.04 -0.33 -0.03 0.12 0.00 0.22 8 1 -0.07 -0.04 -0.19 -0.08 -0.15 0.24 0.10 0.01 0.12 9 6 -0.18 -0.04 -0.40 -0.04 0.16 -0.01 -0.18 -0.03 -0.28 10 1 0.15 0.04 0.15 -0.25 0.16 -0.03 -0.07 -0.01 -0.14 11 1 -0.02 0.04 0.01 0.05 0.33 -0.03 -0.14 0.00 -0.20 12 6 -0.11 0.00 0.07 0.05 0.00 -0.03 -0.11 0.00 -0.17 13 1 -0.05 0.00 0.03 0.18 0.00 -0.11 -0.14 -0.02 -0.22 14 6 0.29 0.04 0.33 -0.01 -0.15 0.04 -0.18 -0.03 -0.28 15 1 -0.02 -0.04 0.01 0.04 -0.33 -0.03 -0.12 0.00 -0.22 16 1 -0.07 -0.04 -0.19 -0.08 -0.15 0.24 -0.10 -0.01 -0.12 4 5 6 AG AU AG Frequencies -- 419.2382 422.0255 497.0806 Red. masses -- 4.3744 1.9985 1.8038 Frc consts -- 0.4530 0.2097 0.2626 IR Inten -- 0.0000 6.3597 0.0000 Raman Activ -- 17.2062 0.0000 3.8788 Depolar (P) -- 0.7500 0.0000 0.5414 Depolar (U) -- 0.8571 0.0000 0.7025 Atom AN X Y Z X Y Z X Y Z 1 6 -0.25 -0.03 -0.08 0.02 -0.06 -0.07 0.07 -0.06 -0.05 2 1 -0.33 -0.03 -0.10 0.10 -0.08 -0.28 0.31 -0.08 -0.17 3 1 -0.20 0.06 -0.06 -0.01 -0.16 0.02 -0.01 -0.28 0.05 4 6 -0.10 0.00 0.07 0.05 0.14 0.08 0.00 0.11 0.01 5 1 -0.09 0.00 0.06 0.21 0.23 0.33 0.06 0.14 0.09 6 6 -0.04 0.03 0.26 -0.07 -0.06 -0.01 -0.08 -0.06 0.04 7 1 -0.04 -0.06 0.21 0.02 -0.16 0.00 0.05 -0.28 0.01 8 1 -0.06 0.03 0.34 -0.30 -0.08 -0.03 -0.29 -0.08 0.21 9 6 0.25 0.03 0.08 0.02 -0.06 -0.07 -0.07 0.06 0.05 10 1 0.33 0.03 0.10 0.10 -0.08 -0.28 -0.31 0.08 0.17 11 1 0.20 -0.06 0.06 -0.01 -0.16 0.02 0.01 0.28 -0.05 12 6 0.10 0.00 -0.07 0.05 0.14 0.08 0.00 -0.11 -0.01 13 1 0.09 0.00 -0.06 0.21 0.23 0.33 -0.06 -0.14 -0.09 14 6 0.04 -0.03 -0.26 -0.07 -0.06 -0.01 0.08 0.06 -0.04 15 1 0.04 0.06 -0.21 0.02 -0.16 0.00 -0.05 0.28 -0.01 16 1 0.06 -0.03 -0.34 -0.30 -0.08 -0.03 0.29 0.08 -0.21 7 8 9 AU AG AU Frequencies -- 527.9467 574.5361 876.3327 Red. masses -- 1.5776 2.6380 1.6032 Frc consts -- 0.2591 0.5130 0.7254 IR Inten -- 1.2912 0.0000 171.9854 Raman Activ -- 0.0000 36.2848 0.0000 Depolar (P) -- 0.0000 0.7496 0.0000 Depolar (U) -- 0.0000 0.8569 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.00 0.08 0.08 0.03 0.04 -0.01 0.02 2 1 -0.33 0.01 -0.01 0.15 0.08 0.04 -0.10 -0.02 -0.10 3 1 0.03 0.24 -0.01 0.02 -0.02 0.05 0.17 0.10 0.33 4 6 0.05 -0.05 0.08 -0.11 0.03 -0.18 -0.08 -0.01 -0.13 5 1 0.19 0.04 0.31 -0.31 -0.10 -0.50 0.18 0.16 0.29 6 6 0.03 0.00 -0.08 0.00 0.08 0.08 0.00 -0.01 0.05 7 1 -0.02 0.24 0.03 0.04 -0.02 0.04 0.22 0.09 0.29 8 1 0.13 0.00 -0.31 -0.03 0.08 0.16 -0.05 -0.02 -0.14 9 6 -0.08 0.00 0.00 -0.08 -0.08 -0.03 0.04 -0.01 0.02 10 1 -0.33 0.01 -0.01 -0.15 -0.08 -0.04 -0.10 -0.02 -0.10 11 1 0.03 0.24 -0.01 -0.02 0.02 -0.05 0.17 0.10 0.33 12 6 0.05 -0.05 0.08 0.11 -0.03 0.18 -0.08 -0.01 -0.13 13 1 0.19 0.04 0.31 0.31 0.10 0.50 0.18 0.16 0.29 14 6 0.03 0.00 -0.08 0.00 -0.08 -0.08 0.00 -0.01 0.05 15 1 -0.02 0.24 0.03 -0.04 0.02 -0.04 0.22 0.09 0.29 16 1 0.13 0.00 -0.31 0.03 -0.08 -0.16 -0.05 -0.02 -0.14 10 11 12 AG AU AG Frequencies -- 876.8593 905.4232 909.5587 Red. masses -- 1.3913 1.1818 1.1450 Frc consts -- 0.6303 0.5708 0.5581 IR Inten -- 0.0000 30.1111 0.0000 Raman Activ -- 9.7558 0.0000 0.7400 Depolar (P) -- 0.7216 0.0000 0.7500 Depolar (U) -- 0.8383 0.0000 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.01 -0.04 -0.01 0.00 0.03 -0.05 0.00 2 1 0.12 0.03 0.09 -0.07 -0.04 -0.17 -0.32 -0.06 -0.14 3 1 -0.18 -0.14 -0.26 -0.21 -0.14 -0.37 0.21 0.24 0.13 4 6 0.06 0.04 0.09 0.05 0.00 -0.03 0.01 0.00 -0.01 5 1 -0.23 -0.14 -0.36 0.09 0.00 -0.06 -0.05 0.00 0.03 6 6 0.03 0.02 -0.02 -0.02 0.01 0.04 0.01 0.04 -0.03 7 1 -0.15 -0.14 -0.28 0.25 0.14 0.35 -0.03 -0.24 -0.24 8 1 0.03 0.03 0.15 0.12 0.04 0.14 -0.01 0.06 0.35 9 6 0.03 -0.02 -0.01 -0.04 -0.01 0.00 -0.03 0.05 0.00 10 1 -0.12 -0.03 -0.09 -0.07 -0.04 -0.17 0.32 0.06 0.14 11 1 0.18 0.14 0.26 -0.21 -0.14 -0.37 -0.21 -0.24 -0.13 12 6 -0.06 -0.04 -0.09 0.05 0.00 -0.03 -0.01 0.00 0.01 13 1 0.23 0.14 0.36 0.09 0.00 -0.06 0.05 0.00 -0.03 14 6 -0.03 -0.02 0.02 -0.02 0.01 0.04 -0.01 -0.04 0.03 15 1 0.15 0.14 0.28 0.25 0.14 0.35 0.03 0.24 0.24 16 1 -0.03 -0.03 -0.15 0.12 0.04 0.14 0.01 -0.06 -0.35 13 14 15 AU AG AU Frequencies -- 1019.0234 1087.1874 1097.1404 Red. masses -- 1.2973 1.9472 1.2738 Frc consts -- 0.7937 1.3560 0.9034 IR Inten -- 3.4928 0.0000 38.4253 Raman Activ -- 0.0000 36.5133 0.0000 Depolar (P) -- 0.0000 0.1279 0.0000 Depolar (U) -- 0.0000 0.2267 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.08 0.01 -0.09 0.02 0.09 0.06 -0.02 -0.03 2 1 0.37 0.08 0.05 0.06 -0.01 -0.07 -0.20 -0.04 -0.17 3 1 -0.14 -0.22 0.06 -0.27 -0.27 -0.01 0.19 0.20 0.03 4 6 -0.01 0.00 0.01 -0.05 0.01 -0.08 0.02 0.03 0.04 5 1 0.17 0.00 -0.11 0.18 0.17 0.29 -0.23 -0.13 -0.36 6 6 -0.01 -0.08 0.00 0.12 0.02 -0.04 -0.05 -0.02 0.04 7 1 -0.11 0.23 0.10 0.10 -0.28 -0.25 -0.05 0.20 0.18 8 1 0.12 -0.08 -0.36 -0.09 -0.01 0.03 -0.07 -0.04 -0.25 9 6 -0.01 0.08 0.01 0.09 -0.02 -0.09 0.06 -0.02 -0.03 10 1 0.37 0.08 0.05 -0.06 0.01 0.07 -0.20 -0.04 -0.17 11 1 -0.14 -0.22 0.06 0.27 0.27 0.01 0.19 0.20 0.03 12 6 -0.01 0.00 0.01 0.05 -0.01 0.08 0.02 0.03 0.04 13 1 0.17 0.00 -0.11 -0.18 -0.17 -0.29 -0.23 -0.13 -0.36 14 6 -0.01 -0.08 0.00 -0.12 -0.02 0.04 -0.05 -0.02 0.04 15 1 -0.11 0.23 0.10 -0.10 0.28 0.25 -0.05 0.20 0.18 16 1 0.12 -0.08 -0.36 0.09 0.01 -0.03 -0.07 -0.04 -0.25 16 17 18 AG AU AU Frequencies -- 1107.5221 1135.3245 1137.4602 Red. masses -- 1.0523 1.7011 1.0261 Frc consts -- 0.7605 1.2919 0.7822 IR Inten -- 0.0000 4.3152 2.7692 Raman Activ -- 3.5696 0.0000 0.0000 Depolar (P) -- 0.7500 0.0000 0.0000 Depolar (U) -- 0.8571 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 0.10 0.02 -0.04 0.02 0.01 0.01 2 1 0.09 -0.01 -0.33 0.01 0.04 0.05 0.04 0.06 0.40 3 1 0.00 -0.11 0.30 0.06 0.11 -0.40 -0.02 0.07 -0.26 4 6 0.00 0.00 0.00 -0.01 -0.07 -0.02 0.00 0.00 0.00 5 1 0.22 0.00 -0.14 0.17 0.04 0.27 -0.14 0.00 0.09 6 6 0.00 -0.03 0.01 -0.08 0.02 0.07 0.00 -0.01 -0.02 7 1 -0.27 0.11 -0.13 -0.39 0.11 -0.12 0.23 -0.07 0.13 8 1 0.33 0.01 0.06 0.04 0.04 0.02 -0.34 -0.06 -0.21 9 6 0.01 -0.03 0.00 0.10 0.02 -0.04 0.02 0.01 0.01 10 1 -0.09 0.01 0.33 0.01 0.04 0.05 0.04 0.06 0.40 11 1 0.00 0.11 -0.30 0.06 0.11 -0.40 -0.02 0.07 -0.26 12 6 0.00 0.00 0.00 -0.01 -0.07 -0.02 0.00 0.00 0.00 13 1 -0.22 0.00 0.14 0.17 0.04 0.27 -0.14 0.00 0.09 14 6 0.00 0.03 -0.01 -0.08 0.02 0.07 0.00 -0.01 -0.02 15 1 0.27 -0.11 0.13 -0.39 0.11 -0.12 0.23 -0.07 0.13 16 1 -0.33 -0.01 -0.06 0.04 0.04 0.02 -0.34 -0.06 -0.21 19 20 21 AG AG AG Frequencies -- 1165.0544 1222.0369 1247.5268 Red. masses -- 1.2566 1.1712 1.2330 Frc consts -- 1.0049 1.0305 1.1306 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9723 12.6853 7.7080 Depolar (P) -- 0.6664 0.0865 0.7500 Depolar (U) -- 0.7998 0.1593 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 0.00 -0.01 -0.04 0.04 -0.02 -0.02 -0.06 2 1 0.08 0.00 0.14 -0.26 -0.10 -0.36 0.14 0.03 0.31 3 1 0.05 -0.02 0.44 0.00 -0.01 0.04 0.13 0.07 0.33 4 6 0.02 0.04 0.02 0.00 0.04 0.00 0.02 0.00 -0.01 5 1 -0.11 -0.03 -0.17 -0.15 -0.06 -0.24 -0.01 0.00 0.01 6 6 0.03 -0.02 -0.06 0.04 -0.04 0.01 0.05 0.02 0.05 7 1 0.38 -0.02 0.23 0.03 -0.01 0.02 -0.24 -0.07 -0.26 8 1 0.09 0.00 0.13 -0.21 -0.10 -0.39 -0.22 -0.03 -0.26 9 6 0.06 0.02 0.00 0.01 0.04 -0.04 0.02 0.02 0.06 10 1 -0.08 0.00 -0.14 0.26 0.10 0.36 -0.14 -0.03 -0.31 11 1 -0.05 0.02 -0.44 0.00 0.01 -0.04 -0.13 -0.07 -0.33 12 6 -0.02 -0.04 -0.02 0.00 -0.04 0.00 -0.02 0.00 0.01 13 1 0.11 0.03 0.17 0.15 0.06 0.24 0.01 0.00 -0.01 14 6 -0.03 0.02 0.06 -0.04 0.04 -0.01 -0.05 -0.02 -0.05 15 1 -0.38 0.02 -0.23 -0.03 0.01 -0.02 0.24 0.07 0.26 16 1 -0.09 0.00 -0.13 0.21 0.10 0.39 0.22 0.03 0.26 22 23 24 AU AU AG Frequencies -- 1267.3130 1367.9002 1391.7517 Red. masses -- 1.3421 1.4594 1.8719 Frc consts -- 1.2700 1.6090 2.1363 IR Inten -- 6.1914 2.9333 0.0000 Raman Activ -- 0.0000 0.0000 23.8966 Depolar (P) -- 0.0000 0.0000 0.2113 Depolar (U) -- 0.0000 0.0000 0.3489 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.08 -0.05 -0.05 0.01 0.00 -0.08 0.02 2 1 -0.15 -0.04 -0.38 -0.06 -0.03 0.27 -0.23 -0.04 0.37 3 1 -0.15 -0.12 -0.19 0.00 -0.02 0.17 0.02 0.07 -0.15 4 6 -0.02 -0.01 -0.02 0.08 0.00 -0.05 -0.03 0.15 -0.05 5 1 -0.01 0.00 -0.02 0.44 0.00 -0.28 -0.01 0.17 -0.01 6 6 0.07 0.02 0.04 -0.03 0.06 0.04 0.02 -0.08 0.01 7 1 -0.10 -0.12 -0.22 -0.15 0.03 -0.07 -0.15 0.07 -0.05 8 1 -0.28 -0.04 -0.30 -0.27 0.03 -0.06 0.43 -0.04 -0.05 9 6 0.00 0.02 0.08 -0.05 -0.05 0.01 0.00 0.08 -0.02 10 1 -0.15 -0.04 -0.38 -0.06 -0.03 0.27 0.23 0.04 -0.37 11 1 -0.15 -0.12 -0.19 0.00 -0.02 0.17 -0.02 -0.07 0.15 12 6 -0.02 -0.01 -0.02 0.08 0.00 -0.05 0.03 -0.15 0.05 13 1 -0.01 0.00 -0.02 0.44 0.00 -0.28 0.01 -0.17 0.01 14 6 0.07 0.02 0.04 -0.03 0.06 0.04 -0.02 0.08 -0.01 15 1 -0.10 -0.12 -0.22 -0.15 0.03 -0.07 0.15 -0.07 0.05 16 1 -0.28 -0.04 -0.30 -0.27 0.03 -0.06 -0.43 0.04 0.05 25 26 27 AG AU AU Frequencies -- 1411.9137 1414.6004 1575.1617 Red. masses -- 1.3657 1.9623 1.4006 Frc consts -- 1.6040 2.3136 2.0474 IR Inten -- 0.0000 1.1706 4.9067 Raman Activ -- 26.0879 0.0000 0.0000 Depolar (P) -- 0.7500 0.0000 0.0000 Depolar (U) -- 0.8571 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 0.05 0.00 -0.08 0.05 -0.02 0.03 -0.01 2 1 -0.13 -0.05 0.17 -0.26 -0.05 0.30 -0.12 0.03 0.08 3 1 -0.05 -0.05 -0.02 -0.04 0.02 -0.23 -0.10 -0.22 0.19 4 6 0.06 0.00 -0.04 -0.03 0.15 -0.05 0.10 0.00 -0.07 5 1 0.52 0.00 -0.33 -0.01 0.17 -0.02 -0.42 0.00 0.27 6 6 -0.05 0.05 0.00 0.04 -0.08 0.02 0.00 -0.03 0.03 7 1 0.00 0.05 0.06 -0.19 0.02 -0.13 -0.22 0.22 0.01 8 1 -0.20 0.05 0.04 0.38 -0.05 -0.10 -0.12 -0.03 0.07 9 6 0.02 0.05 -0.05 0.00 -0.08 0.05 -0.02 0.03 -0.01 10 1 0.13 0.05 -0.17 -0.26 -0.05 0.30 -0.12 0.03 0.08 11 1 0.05 0.05 0.02 -0.04 0.02 -0.23 -0.10 -0.22 0.19 12 6 -0.06 0.00 0.04 -0.03 0.15 -0.05 0.10 0.00 -0.07 13 1 -0.52 0.00 0.33 -0.01 0.17 -0.02 -0.42 0.00 0.27 14 6 0.05 -0.05 0.00 0.04 -0.08 0.02 0.00 -0.03 0.03 15 1 0.00 -0.05 -0.06 -0.19 0.02 -0.13 -0.22 0.22 0.01 16 1 0.20 -0.05 -0.04 0.38 -0.05 -0.10 -0.12 -0.03 0.07 28 29 30 AG AU AU Frequencies -- 1605.9180 1677.7618 1679.5155 Red. masses -- 1.2444 1.4316 1.2234 Frc consts -- 1.8909 2.3743 2.0332 IR Inten -- 0.0000 0.2169 11.5278 Raman Activ -- 18.2969 0.0000 0.0000 Depolar (P) -- 0.7500 0.0000 0.0000 Depolar (U) -- 0.8571 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.06 0.02 -0.03 -0.05 -0.03 0.04 2 1 0.26 -0.02 -0.07 -0.33 0.04 0.09 0.33 -0.05 -0.12 3 1 0.13 0.30 -0.15 -0.08 -0.27 0.02 0.10 0.33 -0.13 4 6 -0.08 0.00 0.05 -0.08 0.00 0.05 -0.01 0.02 -0.02 5 1 0.25 0.00 -0.16 0.18 0.00 -0.11 -0.01 0.03 0.00 6 6 0.00 0.02 0.01 0.06 -0.03 -0.05 0.05 -0.03 -0.02 7 1 0.19 -0.30 -0.05 -0.06 0.30 0.07 -0.15 0.31 0.03 8 1 0.17 0.02 -0.21 -0.24 -0.04 0.28 -0.23 -0.05 0.22 9 6 0.00 0.02 0.00 0.06 0.02 -0.03 -0.05 -0.03 0.04 10 1 -0.26 0.02 0.07 -0.33 0.04 0.09 0.33 -0.05 -0.12 11 1 -0.13 -0.30 0.15 -0.08 -0.27 0.02 0.10 0.33 -0.13 12 6 0.08 0.00 -0.05 -0.08 0.00 0.05 -0.01 0.02 -0.02 13 1 -0.25 0.00 0.16 0.18 0.00 -0.11 -0.01 0.03 0.00 14 6 0.00 -0.02 -0.01 0.06 -0.03 -0.05 0.05 -0.03 -0.02 15 1 -0.19 0.30 0.05 -0.06 0.30 0.07 -0.15 0.31 0.03 16 1 -0.17 -0.02 0.21 -0.24 -0.04 0.28 -0.23 -0.05 0.22 31 32 33 AG AG AU Frequencies -- 1680.7348 1732.0138 3299.1539 Red. masses -- 1.2185 2.5148 1.0604 Frc consts -- 2.0280 4.4448 6.8001 IR Inten -- 0.0000 0.0000 19.1641 Raman Activ -- 18.7475 3.3199 0.0000 Depolar (P) -- 0.7470 0.7500 0.0000 Depolar (U) -- 0.8552 0.8571 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 -0.04 0.09 0.03 -0.08 0.03 0.01 -0.01 2 1 -0.31 0.05 0.11 -0.29 0.07 0.14 0.01 -0.26 0.03 3 1 -0.11 -0.33 0.11 -0.01 -0.22 0.02 -0.33 0.17 0.09 4 6 0.01 -0.02 0.02 -0.17 0.00 0.11 0.00 0.02 -0.01 5 1 0.01 -0.03 0.01 0.29 0.00 -0.18 0.05 -0.26 0.08 6 6 -0.05 0.04 0.02 0.11 -0.03 -0.04 -0.02 0.01 0.02 7 1 0.15 -0.33 -0.05 -0.02 0.22 0.00 0.22 0.17 -0.25 8 1 0.24 0.05 -0.23 -0.25 -0.06 0.20 0.02 -0.26 0.02 9 6 -0.04 -0.03 0.04 -0.09 -0.03 0.08 0.03 0.01 -0.01 10 1 0.31 -0.05 -0.11 0.29 -0.07 -0.14 0.01 -0.26 0.03 11 1 0.11 0.33 -0.11 0.01 0.22 -0.02 -0.33 0.17 0.09 12 6 -0.01 0.02 -0.02 0.17 0.00 -0.11 0.00 0.02 -0.01 13 1 -0.01 0.03 -0.01 -0.29 0.00 0.18 0.05 -0.26 0.08 14 6 0.05 -0.04 -0.02 -0.11 0.03 0.04 -0.02 0.01 0.02 15 1 -0.15 0.33 0.05 0.02 -0.22 0.00 0.22 0.17 -0.25 16 1 -0.24 -0.05 0.23 0.25 0.06 -0.20 0.02 -0.26 0.02 34 35 36 AG AG AU Frequencies -- 3299.5837 3303.9646 3305.9373 Red. masses -- 1.0588 1.0633 1.0571 Frc consts -- 6.7920 6.8388 6.8069 IR Inten -- 0.0000 0.0000 42.0521 Raman Activ -- 48.4056 149.4679 0.0000 Depolar (P) -- 0.7496 0.2667 0.0000 Depolar (U) -- 0.8569 0.4211 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.01 -0.02 -0.01 0.01 -0.03 -0.02 0.01 2 1 0.01 -0.33 0.04 -0.01 0.23 -0.03 -0.01 0.34 -0.04 3 1 -0.33 0.18 0.09 0.29 -0.16 -0.08 0.31 -0.17 -0.08 4 6 0.00 0.00 0.00 0.01 -0.03 0.01 0.00 0.00 0.00 5 1 0.00 0.00 0.00 -0.06 0.36 -0.11 0.00 0.00 0.00 6 6 0.02 -0.01 -0.02 0.02 -0.01 -0.02 -0.02 0.02 0.02 7 1 -0.22 -0.17 0.25 -0.20 -0.16 0.24 0.21 0.17 -0.25 8 1 -0.03 0.32 -0.02 -0.02 0.24 -0.02 0.03 -0.34 0.02 9 6 -0.03 -0.01 0.01 0.02 0.01 -0.01 -0.03 -0.02 0.01 10 1 -0.01 0.33 -0.04 0.01 -0.23 0.03 -0.01 0.34 -0.04 11 1 0.33 -0.18 -0.09 -0.29 0.16 0.08 0.31 -0.17 -0.08 12 6 0.00 0.00 0.00 -0.01 0.03 -0.01 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.06 -0.36 0.11 0.00 0.00 0.00 14 6 -0.02 0.01 0.02 -0.02 0.01 0.02 -0.02 0.02 0.02 15 1 0.22 0.17 -0.25 0.20 0.16 -0.24 0.21 0.17 -0.25 16 1 0.03 -0.32 0.02 0.02 -0.24 0.02 0.03 -0.34 0.02 37 38 39 AU AG AU Frequencies -- 3316.7863 3319.3459 3372.2899 Red. masses -- 1.0878 1.0837 1.1146 Frc consts -- 7.0506 7.0349 7.4684 IR Inten -- 26.5443 0.0000 6.3571 Raman Activ -- 0.0000 319.4696 0.0000 Depolar (P) -- 0.0000 0.1424 0.0000 Depolar (U) -- 0.0000 0.2493 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.01 0.01 0.02 -0.01 0.02 -0.04 0.00 2 1 0.00 -0.21 0.03 0.00 -0.26 0.03 0.00 0.37 -0.05 3 1 -0.07 0.04 0.02 -0.12 0.06 0.03 -0.30 0.15 0.08 4 6 0.01 -0.05 0.02 0.01 -0.05 0.01 0.00 0.00 0.00 5 1 -0.10 0.59 -0.17 -0.10 0.53 -0.16 0.00 0.00 0.00 6 6 -0.01 0.02 0.00 -0.01 0.02 0.01 0.01 0.04 -0.02 7 1 0.05 0.04 -0.06 0.08 0.06 -0.10 -0.20 -0.14 0.23 8 1 0.02 -0.22 0.02 0.03 -0.26 0.02 0.04 -0.36 0.02 9 6 0.01 0.02 -0.01 -0.01 -0.02 0.01 0.02 -0.04 0.00 10 1 0.00 -0.21 0.03 0.00 0.26 -0.03 0.00 0.37 -0.05 11 1 -0.07 0.04 0.02 0.12 -0.06 -0.03 -0.30 0.15 0.08 12 6 0.01 -0.05 0.02 -0.01 0.05 -0.01 0.00 0.00 0.00 13 1 -0.10 0.59 -0.17 0.10 -0.53 0.16 0.00 0.00 0.00 14 6 -0.01 0.02 0.00 0.01 -0.02 -0.01 0.01 0.04 -0.02 15 1 0.05 0.04 -0.06 -0.08 -0.06 0.10 -0.20 -0.14 0.23 16 1 0.02 -0.22 0.02 -0.03 0.26 -0.02 0.04 -0.36 0.02 40 41 42 AG AG AU Frequencies -- 3377.8920 3378.3114 3382.8005 Red. masses -- 1.1144 1.1137 1.1122 Frc consts -- 7.4921 7.4890 7.4987 IR Inten -- 0.0000 0.0000 43.3331 Raman Activ -- 121.4717 97.2038 0.0000 Depolar (P) -- 0.6501 0.7322 0.0000 Depolar (U) -- 0.7879 0.8454 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.00 -0.01 0.03 0.00 -0.02 0.04 0.00 2 1 0.00 0.46 -0.06 0.00 -0.23 0.03 -0.01 -0.36 0.05 3 1 -0.37 0.18 0.10 0.16 -0.08 -0.04 0.27 -0.13 -0.07 4 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 5 1 -0.03 0.15 -0.04 -0.01 0.06 -0.01 0.03 -0.16 0.05 6 6 -0.01 -0.02 0.01 -0.02 -0.05 0.03 0.01 0.04 -0.02 7 1 0.12 0.08 -0.13 0.25 0.18 -0.29 -0.19 -0.13 0.22 8 1 -0.03 0.20 -0.01 -0.05 0.47 -0.02 0.04 -0.37 0.02 9 6 -0.03 0.05 0.00 0.01 -0.03 0.00 -0.02 0.04 0.00 10 1 0.00 -0.46 0.06 0.00 0.23 -0.03 -0.01 -0.36 0.05 11 1 0.37 -0.18 -0.10 -0.16 0.08 0.04 0.27 -0.13 -0.07 12 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 13 1 0.03 -0.15 0.04 0.01 -0.06 0.01 0.03 -0.16 0.05 14 6 0.01 0.02 -0.01 0.02 0.05 -0.03 0.01 0.04 -0.02 15 1 -0.12 -0.08 0.13 -0.25 -0.18 0.29 -0.19 -0.13 0.22 16 1 0.03 -0.20 0.01 0.05 -0.47 0.02 0.04 -0.37 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.07486 447.49873 730.23823 X 0.53268 0.84597 0.02427 Y -0.03791 -0.00480 0.99927 Z 0.84547 -0.53321 0.02951 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22035 0.19355 0.11861 Rotational constants (GHZ): 4.59134 4.03295 2.47144 1 imaginary frequencies ignored. Zero-point vibrational energy 400708.9 (Joules/Mol) 95.77172 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.28 569.71 603.19 607.20 715.19 (Kelvin) 759.60 826.63 1260.85 1261.60 1302.70 1308.65 1466.15 1564.22 1578.54 1593.48 1633.48 1636.55 1676.25 1758.24 1794.91 1823.38 1968.10 2002.42 2031.43 2035.29 2266.30 2310.55 2413.92 2416.45 2418.20 2491.98 4746.74 4747.36 4753.66 4756.50 4772.11 4775.79 4851.97 4860.03 4860.63 4867.09 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= -231.461340 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 20.848 73.264 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.358 14.887 7.781 Vibration 1 0.642 1.826 2.049 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.428 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.496 Q Log10(Q) Ln(Q) Total Bot 0.814594D-57 -57.089059 -131.452416 Total V=0 0.129425D+14 13.112018 30.191536 Vib (Bot) 0.217236D-69 -69.663068 -160.405143 Vib (Bot) 1 0.948723D+00 -0.022860 -0.052638 Vib (Bot) 2 0.451455D+00 -0.345386 -0.795280 Vib (Bot) 3 0.419073D+00 -0.377710 -0.869709 Vib (Bot) 4 0.415419D+00 -0.381514 -0.878469 Vib (Bot) 5 0.331492D+00 -0.479526 -1.104150 Vib (Bot) 6 0.303505D+00 -0.517834 -1.192356 Vib (Bot) 7 0.266676D+00 -0.574016 -1.321720 Vib (V=0) 0.345150D+01 0.538008 1.238809 Vib (V=0) 1 0.157242D+01 0.196567 0.452613 Vib (V=0) 2 0.117366D+01 0.069541 0.160123 Vib (V=0) 3 0.115240D+01 0.061602 0.141845 Vib (V=0) 4 0.115006D+01 0.060719 0.139811 Vib (V=0) 5 0.109991D+01 0.041356 0.095225 Vib (V=0) 6 0.108491D+01 0.035392 0.081494 Vib (V=0) 7 0.106667D+01 0.028031 0.064543 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128296D+06 5.108212 11.762093 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048390 0.000158468 -0.000018181 2 1 -0.000008255 -0.000017506 -0.000048126 3 1 -0.000013689 -0.000044115 0.000067552 4 6 -0.000072750 -0.000182439 -0.000107936 5 1 0.000015177 -0.000009086 -0.000008718 6 6 0.000007604 0.000096971 -0.000008958 7 1 0.000036940 -0.000001639 0.000034989 8 1 -0.000058463 -0.000010820 -0.000022795 9 6 -0.000048390 -0.000158468 0.000018181 10 1 0.000008255 0.000017506 0.000048126 11 1 0.000013689 0.000044115 -0.000067552 12 6 0.000072750 0.000182439 0.000107936 13 1 -0.000015177 0.000009086 0.000008718 14 6 -0.000007604 -0.000096971 0.000008958 15 1 -0.000036940 0.000001639 -0.000034989 16 1 0.000058463 0.000010820 0.000022795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182439 RMS 0.000065820 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000059229 RMS 0.000027400 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 --- -0.07438 0.00546 0.01087 0.01453 0.01664 Eigenvalues --- 0.02075 0.02900 0.03077 0.04508 0.04660 Eigenvalues --- 0.04988 0.05233 0.06164 0.06298 0.06411 Eigenvalues --- 0.06669 0.06717 0.06843 0.07151 0.08325 Eigenvalues --- 0.08364 0.08707 0.10411 0.12709 0.13928 Eigenvalues --- 0.16257 0.17259 0.18086 0.36656 0.38833 Eigenvalues --- 0.38928 0.39056 0.39131 0.39254 0.39260 Eigenvalues --- 0.39634 0.39710 0.39818 0.39820 0.47164 Eigenvalues --- 0.51478 0.54406 Eigenvectors required to have negative eigenvalues: R4 R9 R14 R6 R3 1 -0.55163 0.55163 0.14745 -0.14745 0.14744 R12 D4 D36 D16 D38 1 -0.14744 -0.11278 -0.11278 -0.11269 -0.11269 Angle between quadratic step and forces= 33.07 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00043638 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000011 ClnCor: largest displacement from symmetrization is 5.23D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03011 -0.00001 0.00000 -0.00009 -0.00009 2.03002 R2 2.03333 -0.00001 0.00000 0.00000 0.00000 2.03333 R3 2.62531 0.00003 0.00000 0.00003 0.00003 2.62534 R4 3.81790 -0.00006 0.00000 0.00016 0.00016 3.81806 R5 2.03307 0.00001 0.00000 0.00000 0.00000 2.03306 R6 2.62534 0.00004 0.00000 -0.00001 -0.00001 2.62534 R7 2.03330 0.00000 0.00000 0.00003 0.00003 2.03333 R8 2.03007 0.00000 0.00000 -0.00005 -0.00005 2.03002 R9 3.81790 -0.00006 0.00000 0.00016 0.00016 3.81806 R10 2.03011 -0.00001 0.00000 -0.00009 -0.00009 2.03002 R11 2.03333 -0.00001 0.00000 0.00000 0.00000 2.03333 R12 2.62531 0.00003 0.00000 0.00003 0.00003 2.62534 R13 2.03307 0.00001 0.00000 0.00000 0.00000 2.03306 R14 2.62534 0.00004 0.00000 -0.00001 -0.00001 2.62534 R15 2.03330 0.00000 0.00000 0.00003 0.00003 2.03333 R16 2.03007 0.00000 0.00000 -0.00005 -0.00005 2.03002 A1 1.98616 0.00001 0.00000 0.00035 0.00035 1.98651 A2 2.07416 0.00003 0.00000 0.00059 0.00058 2.07474 A3 1.68333 -0.00002 0.00000 -0.00017 -0.00017 1.68316 A4 2.07781 -0.00004 0.00000 -0.00074 -0.00074 2.07707 A5 1.75484 0.00004 0.00000 0.00045 0.00045 1.75528 A6 1.77819 -0.00002 0.00000 -0.00057 -0.00057 1.77762 A7 2.06292 0.00000 0.00000 -0.00009 -0.00009 2.06283 A8 2.10291 -0.00001 0.00000 0.00024 0.00024 2.10314 A9 2.06266 0.00002 0.00000 0.00016 0.00016 2.06283 A10 2.07740 -0.00002 0.00000 -0.00032 -0.00032 2.07708 A11 2.07426 0.00003 0.00000 0.00049 0.00049 2.07474 A12 1.77796 -0.00001 0.00000 -0.00034 -0.00034 1.77762 A13 1.98656 -0.00001 0.00000 -0.00005 -0.00005 1.98651 A14 1.75478 0.00002 0.00000 0.00050 0.00050 1.75528 A15 1.68351 -0.00002 0.00000 -0.00035 -0.00035 1.68316 A16 1.68333 -0.00002 0.00000 -0.00017 -0.00017 1.68316 A17 1.75484 0.00004 0.00000 0.00045 0.00045 1.75528 A18 1.77819 -0.00002 0.00000 -0.00057 -0.00057 1.77762 A19 1.98616 0.00001 0.00000 0.00035 0.00035 1.98651 A20 2.07416 0.00003 0.00000 0.00059 0.00058 2.07474 A21 2.07781 -0.00004 0.00000 -0.00074 -0.00074 2.07707 A22 2.06292 0.00000 0.00000 -0.00009 -0.00009 2.06283 A23 2.10291 -0.00001 0.00000 0.00024 0.00024 2.10314 A24 2.06266 0.00002 0.00000 0.00016 0.00016 2.06283 A25 1.77796 -0.00001 0.00000 -0.00034 -0.00034 1.77762 A26 1.75478 0.00002 0.00000 0.00050 0.00050 1.75528 A27 1.68351 -0.00002 0.00000 -0.00035 -0.00035 1.68316 A28 2.07740 -0.00002 0.00000 -0.00032 -0.00032 2.07708 A29 2.07426 0.00003 0.00000 0.00049 0.00049 2.07474 A30 1.98656 -0.00001 0.00000 -0.00005 -0.00005 1.98651 D1 -2.87096 -0.00001 0.00000 -0.00007 -0.00007 -2.87103 D2 0.62611 -0.00005 0.00000 -0.00107 -0.00107 0.62503 D3 -0.31598 0.00001 0.00000 0.00042 0.00042 -0.31556 D4 -3.10210 -0.00004 0.00000 -0.00058 -0.00058 -3.10268 D5 1.59196 0.00002 0.00000 0.00028 0.00028 1.59224 D6 -1.19415 -0.00003 0.00000 -0.00072 -0.00072 -1.19487 D7 -1.15809 0.00000 0.00000 -0.00031 -0.00031 -1.15839 D8 0.98723 -0.00002 0.00000 -0.00059 -0.00059 0.98664 D9 3.00752 -0.00002 0.00000 -0.00062 -0.00062 3.00690 D10 3.10526 -0.00002 0.00000 -0.00073 -0.00073 3.10453 D11 -1.03260 -0.00004 0.00000 -0.00101 -0.00101 -1.03362 D12 0.98768 -0.00004 0.00000 -0.00104 -0.00104 0.98664 D13 0.95939 0.00002 0.00000 0.00011 0.00011 0.95950 D14 3.10471 0.00001 0.00000 -0.00018 -0.00018 3.10454 D15 -1.15818 0.00000 0.00000 -0.00021 -0.00021 -1.15839 D16 3.10159 0.00005 0.00000 0.00110 0.00110 3.10268 D17 -0.62633 0.00006 0.00000 0.00130 0.00130 -0.62503 D18 1.19403 0.00004 0.00000 0.00084 0.00084 1.19487 D19 0.31542 0.00001 0.00000 0.00015 0.00015 0.31557 D20 2.87068 0.00002 0.00000 0.00035 0.00035 2.87103 D21 -1.59213 0.00000 0.00000 -0.00011 -0.00011 -1.59224 D22 1.15809 0.00000 0.00000 0.00031 0.00031 1.15839 D23 -3.10526 0.00002 0.00000 0.00073 0.00073 -3.10453 D24 -0.95939 -0.00002 0.00000 -0.00011 -0.00011 -0.95950 D25 -0.98723 0.00002 0.00000 0.00059 0.00059 -0.98664 D26 1.03260 0.00004 0.00000 0.00101 0.00101 1.03362 D27 -3.10471 -0.00001 0.00000 0.00018 0.00018 -3.10454 D28 -3.00752 0.00002 0.00000 0.00062 0.00062 -3.00690 D29 -0.98768 0.00004 0.00000 0.00104 0.00104 -0.98664 D30 1.15818 0.00000 0.00000 0.00021 0.00021 1.15839 D31 -1.59196 -0.00002 0.00000 -0.00028 -0.00028 -1.59224 D32 1.19415 0.00003 0.00000 0.00072 0.00072 1.19487 D33 2.87096 0.00001 0.00000 0.00007 0.00007 2.87103 D34 -0.62611 0.00005 0.00000 0.00107 0.00107 -0.62503 D35 0.31598 -0.00001 0.00000 -0.00042 -0.00042 0.31556 D36 3.10210 0.00004 0.00000 0.00058 0.00058 3.10268 D37 -1.19403 -0.00004 0.00000 -0.00084 -0.00084 -1.19487 D38 -3.10159 -0.00005 0.00000 -0.00110 -0.00110 -3.10268 D39 0.62633 -0.00006 0.00000 -0.00130 -0.00130 0.62503 D40 1.59213 0.00000 0.00000 0.00011 0.00011 1.59224 D41 -0.31542 -0.00001 0.00000 -0.00015 -0.00015 -0.31557 D42 -2.87068 -0.00002 0.00000 -0.00035 -0.00035 -2.87103 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.001380 0.001800 YES RMS Displacement 0.000436 0.001200 YES Predicted change in Energy=-5.301348D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,14) 2.0203 -DE/DX = -0.0001 ! ! R5 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3893 -DE/DX = 0.0 ! ! R7 R(6,7) 1.076 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0743 -DE/DX = 0.0 ! ! R9 R(6,9) 2.0203 -DE/DX = -0.0001 ! ! R10 R(9,10) 1.0743 -DE/DX = 0.0 ! ! R11 R(9,11) 1.076 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3893 -DE/DX = 0.0 ! ! R15 R(14,15) 1.076 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.7985 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8406 -DE/DX = 0.0 ! ! A3 A(2,1,14) 96.448 -DE/DX = 0.0 ! ! A4 A(3,1,4) 119.0498 -DE/DX = 0.0 ! ! A5 A(3,1,14) 100.5448 -DE/DX = 0.0 ! ! A6 A(4,1,14) 101.8828 -DE/DX = 0.0 ! ! A7 A(1,4,5) 118.1965 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.4876 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.1819 -DE/DX = 0.0 ! ! A10 A(4,6,7) 119.0262 -DE/DX = 0.0 ! ! A11 A(4,6,8) 118.8461 -DE/DX = 0.0 ! ! A12 A(4,6,9) 101.8698 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8213 -DE/DX = 0.0 ! ! A14 A(7,6,9) 100.5415 -DE/DX = 0.0 ! ! A15 A(8,6,9) 96.4582 -DE/DX = 0.0 ! ! A16 A(6,9,10) 96.448 -DE/DX = 0.0 ! ! A17 A(6,9,11) 100.5448 -DE/DX = 0.0 ! ! A18 A(6,9,12) 101.8828 -DE/DX = 0.0 ! ! A19 A(10,9,11) 113.7985 -DE/DX = 0.0 ! ! A20 A(10,9,12) 118.8406 -DE/DX = 0.0 ! ! A21 A(11,9,12) 119.0498 -DE/DX = 0.0 ! ! A22 A(9,12,13) 118.1965 -DE/DX = 0.0 ! ! A23 A(9,12,14) 120.4876 -DE/DX = 0.0 ! ! A24 A(13,12,14) 118.1819 -DE/DX = 0.0 ! ! A25 A(1,14,12) 101.8698 -DE/DX = 0.0 ! ! A26 A(1,14,15) 100.5415 -DE/DX = 0.0 ! ! A27 A(1,14,16) 96.4582 -DE/DX = 0.0 ! ! A28 A(12,14,15) 119.0262 -DE/DX = 0.0 ! ! A29 A(12,14,16) 118.8461 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8213 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -164.4941 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 35.8733 -DE/DX = -0.0001 ! ! D3 D(3,1,4,5) -18.1046 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -177.7372 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) 91.2128 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) -68.4199 -DE/DX = 0.0 ! ! D7 D(2,1,14,12) -66.3534 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) 56.5643 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) 172.3183 -DE/DX = 0.0 ! ! D10 D(3,1,14,12) 177.9184 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) -59.1639 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) 56.5901 -DE/DX = 0.0 ! ! D13 D(4,1,14,12) 54.9692 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) 177.8869 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) -66.3591 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 177.7078 -DE/DX = 0.0001 ! ! D17 D(1,4,6,8) -35.8863 -DE/DX = 0.0001 ! ! D18 D(1,4,6,9) 68.413 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) 18.0722 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) 164.4781 -DE/DX = 0.0 ! ! D21 D(5,4,6,9) -91.2226 -DE/DX = 0.0 ! ! D22 D(4,6,9,10) 66.3534 -DE/DX = 0.0 ! ! D23 D(4,6,9,11) -177.9184 -DE/DX = 0.0 ! ! D24 D(4,6,9,12) -54.9692 -DE/DX = 0.0 ! ! D25 D(7,6,9,10) -56.5643 -DE/DX = 0.0 ! ! D26 D(7,6,9,11) 59.1639 -DE/DX = 0.0 ! ! D27 D(7,6,9,12) -177.8869 -DE/DX = 0.0 ! ! D28 D(8,6,9,10) -172.3183 -DE/DX = 0.0 ! ! D29 D(8,6,9,11) -56.5901 -DE/DX = 0.0 ! ! D30 D(8,6,9,12) 66.3591 -DE/DX = 0.0 ! ! D31 D(6,9,12,13) -91.2128 -DE/DX = 0.0 ! ! D32 D(6,9,12,14) 68.4199 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) 164.4941 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) -35.8733 -DE/DX = 0.0001 ! ! D35 D(11,9,12,13) 18.1046 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) 177.7372 -DE/DX = 0.0 ! ! D37 D(9,12,14,1) -68.413 -DE/DX = 0.0 ! ! D38 D(9,12,14,15) -177.7078 -DE/DX = -0.0001 ! ! D39 D(9,12,14,16) 35.8863 -DE/DX = -0.0001 ! ! D40 D(13,12,14,1) 91.2226 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) -18.0722 -DE/DX = 0.0 ! ! D42 D(13,12,14,16) -164.4781 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-278|Freq|RHF|3-21G|C6H10|JAS213|02-Feb-2016 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||ch air TS opt||0,1|C,1.5485209418,0.2000352698,0.1919461859|H,1.560445886 5,1.2670214112,0.0674827472|H,2.4843386284,-0.2752194942,-0.044995394| C,0.7441287762,-0.3502104929,1.1820015956|H,0.9210852848,-1.3711036738 ,1.4716926341|C,-0.491129077,0.2115791206,1.4796682054|H,-1.11114653,- 0.2554520568,2.2247788244|H,-0.6000335577,1.2792319549,1.4317000316|C, -1.5485209418,-0.2000352698,-0.1919461859|H,-1.5604458865,-1.267021411 2,-0.0674827472|H,-2.4843386284,0.2752194942,0.044995394|C,-0.74412877 62,0.3502104929,-1.1820015956|H,-0.9210852848,1.3711036738,-1.47169263 41|C,0.491129077,-0.2115791206,-1.4796682054|H,1.11114653,0.2554520568 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99,0.00005846,0.00001082,0.00002280,0.00004839,0.00015847,-0.00001818, -0.00000826,-0.00001751,-0.00004813,-0.00001369,-0.00004412,0.00006755 ,-0.00007275,-0.00018244,-0.00010794,0.00001518,-0.00000909,-0.0000087 2,0.00000760,0.00009697,-0.00000896,0.00003694,-0.00000164,0.00003499, -0.00005846,-0.00001082,-0.00002280|||@ Some scientists claim that hydrogen, because it is so plentiful, is the basic building block of the universe. I dispute that. I say that stupidity is far more abundant than hydrogen, and THAT is the basic building block of the universe. --Frank Zappa Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 02 13:53:38 2016.