Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3604. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 16-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\bl2011\3Y PHYS COMLAB\Cope\freq+opt_chairts_guess1_bchl_ru n2.chk Default route: MaxDisk=10GB --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/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=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.25546 -1.497 0. H -1.25751 -1.88859 0. C 0.27903 -1.06402 -1.20424 H 1.33973 -0.91009 -1.27641 H -0.1766 -1.38928 -2.12304 C 0.27903 -1.06402 1.20424 H 1.33973 -0.91009 1.27641 H -0.1766 -1.38928 2.12304 C 0.25546 1.497 0. H 1.25751 1.88859 0. C -0.27903 1.06402 1.20424 H -1.33973 0.91009 1.27641 H 0.1766 1.38928 2.12304 C -0.27903 1.06402 -1.20424 H -1.33973 0.91009 -1.27641 H 0.1766 1.38928 -2.12304 Add virtual bond connecting atoms C11 and C6 Dist= 4.16D+00. Add virtual bond connecting atoms C14 and C3 Dist= 4.16D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3868 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3868 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0759 calculate D2E/DX2 analytically ! ! R6 R(3,14) 2.2 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0759 calculate D2E/DX2 analytically ! ! R9 R(6,11) 2.2 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0758 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3868 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.3868 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0742 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0759 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0759 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.2034 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.2034 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.5297 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.9225 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.9426 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 101.7844 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.8339 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 96.4227 calculate D2E/DX2 analytically ! ! A9 A(5,3,14) 100.661 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 118.9225 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 118.9426 calculate D2E/DX2 analytically ! ! A12 A(1,6,11) 101.7844 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8339 calculate D2E/DX2 analytically ! ! A14 A(7,6,11) 96.4227 calculate D2E/DX2 analytically ! ! A15 A(8,6,11) 100.661 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 118.2034 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 118.2034 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 120.5297 calculate D2E/DX2 analytically ! ! A19 A(6,11,9) 101.7844 calculate D2E/DX2 analytically ! ! A20 A(6,11,12) 96.4227 calculate D2E/DX2 analytically ! ! A21 A(6,11,13) 100.661 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 118.9225 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 118.9426 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.8339 calculate D2E/DX2 analytically ! ! A25 A(3,14,9) 101.7844 calculate D2E/DX2 analytically ! ! A26 A(3,14,15) 96.4227 calculate D2E/DX2 analytically ! ! A27 A(3,14,16) 100.661 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 118.9225 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 118.9426 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8339 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -164.4881 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -18.0681 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) 91.281 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 35.6533 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -177.9267 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) -68.5776 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 164.4881 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 18.0681 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -91.281 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) -35.6533 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) 177.9267 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,11) 68.5776 calculate D2E/DX2 analytically ! ! D13 D(1,3,14,9) 54.997 calculate D2E/DX2 analytically ! ! D14 D(1,3,14,15) -66.3785 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,16) 177.8379 calculate D2E/DX2 analytically ! ! D16 D(4,3,14,9) -66.3785 calculate D2E/DX2 analytically ! ! D17 D(4,3,14,15) 172.246 calculate D2E/DX2 analytically ! ! D18 D(4,3,14,16) 56.4624 calculate D2E/DX2 analytically ! ! D19 D(5,3,14,9) 177.8379 calculate D2E/DX2 analytically ! ! D20 D(5,3,14,15) 56.4624 calculate D2E/DX2 analytically ! ! D21 D(5,3,14,16) -59.3211 calculate D2E/DX2 analytically ! ! D22 D(1,6,11,9) -54.997 calculate D2E/DX2 analytically ! ! D23 D(1,6,11,12) 66.3785 calculate D2E/DX2 analytically ! ! D24 D(1,6,11,13) -177.8379 calculate D2E/DX2 analytically ! ! D25 D(7,6,11,9) 66.3785 calculate D2E/DX2 analytically ! ! D26 D(7,6,11,12) -172.246 calculate D2E/DX2 analytically ! ! D27 D(7,6,11,13) -56.4624 calculate D2E/DX2 analytically ! ! D28 D(8,6,11,9) -177.8379 calculate D2E/DX2 analytically ! ! D29 D(8,6,11,12) -56.4624 calculate D2E/DX2 analytically ! ! D30 D(8,6,11,13) 59.3211 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,6) -91.281 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) 164.4881 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) 18.0681 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,6) 68.5776 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) -35.6533 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) 177.9267 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,3) 91.281 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) -164.4881 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) -18.0681 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,3) -68.5776 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) 35.6533 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) -177.9267 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 -0.255463 -1.497001 0.000000 2 1 0 -1.257515 -1.888585 0.000000 3 6 0 0.279033 -1.064021 -1.204236 4 1 0 1.339730 -0.910091 -1.276414 5 1 0 -0.176604 -1.389282 -2.123043 6 6 0 0.279033 -1.064021 1.204236 7 1 0 1.339730 -0.910091 1.276414 8 1 0 -0.176604 -1.389282 2.123043 9 6 0 0.255463 1.497001 0.000000 10 1 0 1.257515 1.888585 0.000000 11 6 0 -0.279033 1.064021 1.204236 12 1 0 -1.339730 0.910091 1.276414 13 1 0 0.176604 1.389282 2.123043 14 6 0 -0.279033 1.064021 -1.204236 15 1 0 -1.339730 0.910091 -1.276414 16 1 0 0.176604 1.389282 -2.123043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075847 0.000000 3 C 1.386845 2.119214 0.000000 4 H 2.125637 3.054891 1.074236 0.000000 5 H 2.127236 2.434129 1.075921 1.801574 0.000000 6 C 1.386845 2.119214 2.408471 2.702295 3.374045 7 H 2.125637 3.054891 2.702295 2.552828 3.753025 8 H 2.127236 2.434129 3.374045 3.753025 4.246086 9 C 3.037284 3.708274 2.830119 2.932399 3.608964 10 H 3.708274 4.537884 3.335490 3.077106 4.160339 11 C 2.830119 3.335490 3.262014 3.559654 4.135211 12 H 2.932399 3.077106 3.559654 4.124257 4.265711 13 H 3.608964 4.160339 4.135211 4.265711 5.086691 14 C 2.830119 3.335490 2.200000 2.553962 2.621716 15 H 2.932399 3.077106 2.553962 3.239223 2.712335 16 H 3.608964 4.160339 2.621716 2.712335 2.800924 6 7 8 9 10 6 C 0.000000 7 H 1.074236 0.000000 8 H 1.075921 1.801574 0.000000 9 C 2.830119 2.932399 3.608964 0.000000 10 H 3.335490 3.077106 4.160339 1.075847 0.000000 11 C 2.200000 2.553962 2.621716 1.386845 2.119214 12 H 2.553962 3.239223 2.712335 2.125637 3.054891 13 H 2.621716 2.712335 2.800924 2.127236 2.434129 14 C 3.262014 3.559654 4.135211 1.386845 2.119214 15 H 3.559654 4.124257 4.265711 2.125637 3.054891 16 H 4.135211 4.265711 5.086691 2.127236 2.434129 11 12 13 14 15 11 C 0.000000 12 H 1.074236 0.000000 13 H 1.075921 1.801574 0.000000 14 C 2.408471 2.702295 3.374045 0.000000 15 H 2.702295 2.552828 3.753025 1.074236 0.000000 16 H 3.374045 3.753025 4.246086 1.075921 1.801574 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.269229 1.494587 0.000000 2 1 0 -1.274842 1.876932 0.000000 3 6 0 0.269229 1.066544 1.204236 4 1 0 1.331297 0.922382 1.276414 5 1 0 -0.189382 1.387598 2.123043 6 6 0 0.269229 1.066544 -1.204236 7 1 0 1.331297 0.922382 -1.276414 8 1 0 -0.189382 1.387598 -2.123043 9 6 0 0.269229 -1.494587 0.000000 10 1 0 1.274842 -1.876932 0.000000 11 6 0 -0.269229 -1.066544 -1.204236 12 1 0 -1.331297 -0.922382 -1.276414 13 1 0 0.189382 -1.387598 -2.123043 14 6 0 -0.269229 -1.066544 1.204236 15 1 0 -1.331297 -0.922382 1.276414 16 1 0 0.189382 -1.387598 2.123043 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5927169 3.5517892 2.2873678 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.4431246456 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 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= 7.68D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 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) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (AG) (BU) (AG) (AU) (BU) Virtual (BG) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (AG) (BG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (BG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (AG) (BU) (AU) (BG) (AG) (AG) (BU) (BG) (AU) (BU) (AG) (AU) (BU) (BG) (BG) (AG) (BU) (AU) (AG) (AU) (BU) (AG) (BU) (BG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. 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) = -231.612246962 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0025 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=4826615. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 15 vectors produced by pass 0 Test12= 6.52D-15 5.56D-09 XBig12= 7.37D-02 1.33D-01. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 6.52D-15 5.56D-09 XBig12= 7.46D-03 4.54D-02. 15 vectors produced by pass 2 Test12= 6.52D-15 5.56D-09 XBig12= 1.97D-04 2.97D-03. 15 vectors produced by pass 3 Test12= 6.52D-15 5.56D-09 XBig12= 2.28D-06 2.36D-04. 15 vectors produced by pass 4 Test12= 6.52D-15 5.56D-09 XBig12= 3.08D-08 4.67D-05. 15 vectors produced by pass 5 Test12= 6.52D-15 5.56D-09 XBig12= 3.85D-10 4.05D-06. 15 vectors produced by pass 6 Test12= 6.52D-15 5.56D-09 XBig12= 4.28D-12 4.83D-07. 6 vectors produced by pass 7 Test12= 6.52D-15 5.56D-09 XBig12= 2.88D-14 3.46D-08. InvSVY: IOpt=1 It= 1 EMax= 1.44D-15 Solved reduced A of dimension 111 with 15 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 (BG) (BU) (AU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (BU) (AG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (BG) (AG) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (BG) (AG) (BU) (AG) (AU) (BU) (AG) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (BG) (BU) (AG) (AU) (AG) (AU) (BU) (AG) (BU) (BG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17213 -11.17148 -11.17125 -11.17099 -11.15515 Alpha occ. eigenvalues -- -11.15510 -1.08702 -1.04110 -0.93726 -0.88081 Alpha occ. eigenvalues -- -0.75762 -0.74633 -0.65136 -0.63504 -0.59877 Alpha occ. eigenvalues -- -0.57528 -0.52504 -0.50788 -0.50562 -0.49988 Alpha occ. eigenvalues -- -0.47551 -0.30750 -0.30232 Alpha virt. eigenvalues -- 0.15827 0.16148 0.28267 0.28846 0.31694 Alpha virt. eigenvalues -- 0.31765 0.32852 0.32931 0.37662 0.38403 Alpha virt. eigenvalues -- 0.38651 0.38797 0.41625 0.52835 0.53965 Alpha virt. eigenvalues -- 0.57106 0.57735 0.87300 0.87586 0.88336 Alpha virt. eigenvalues -- 0.93315 0.99197 0.99587 1.05527 1.07182 Alpha virt. eigenvalues -- 1.07572 1.09470 1.11989 1.12936 1.18467 Alpha virt. eigenvalues -- 1.24791 1.29180 1.29862 1.31240 1.33138 Alpha virt. eigenvalues -- 1.34340 1.38190 1.39875 1.40736 1.42915 Alpha virt. eigenvalues -- 1.44037 1.48750 1.59649 1.60353 1.64623 Alpha virt. eigenvalues -- 1.74481 1.87133 1.94194 2.20576 2.26342 Alpha virt. eigenvalues -- 2.64224 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.268439 0.405599 0.437416 -0.051780 -0.046577 0.437416 2 H 0.405599 0.467280 -0.041750 0.002331 -0.002483 -0.041750 3 C 0.437416 -0.041750 5.295262 0.394744 0.387850 -0.110508 4 H -0.051780 0.002331 0.394744 0.476568 -0.025580 -0.000087 5 H -0.046577 -0.002483 0.387850 -0.025580 0.479502 0.003407 6 C 0.437416 -0.041750 -0.110508 -0.000087 0.003407 5.295262 7 H -0.051780 0.002331 -0.000087 0.001929 -0.000027 0.394744 8 H -0.046577 -0.002483 0.003407 -0.000027 -0.000063 0.387850 9 C -0.030738 -0.000055 -0.032557 -0.003247 0.000431 -0.032557 10 H -0.000055 0.000002 0.000115 0.000190 -0.000007 0.000115 11 C -0.032557 0.000115 -0.017500 0.000284 0.000138 0.106682 12 H -0.003247 0.000190 0.000284 0.000000 -0.000006 -0.011005 13 H 0.000431 -0.000007 0.000138 -0.000006 0.000000 -0.006818 14 C -0.032557 0.000115 0.106682 -0.011005 -0.006818 -0.017500 15 H -0.003247 0.000190 -0.011005 0.000397 -0.000157 0.000284 16 H 0.000431 -0.000007 -0.006818 -0.000157 0.000043 0.000138 7 8 9 10 11 12 1 C -0.051780 -0.046577 -0.030738 -0.000055 -0.032557 -0.003247 2 H 0.002331 -0.002483 -0.000055 0.000002 0.000115 0.000190 3 C -0.000087 0.003407 -0.032557 0.000115 -0.017500 0.000284 4 H 0.001929 -0.000027 -0.003247 0.000190 0.000284 0.000000 5 H -0.000027 -0.000063 0.000431 -0.000007 0.000138 -0.000006 6 C 0.394744 0.387850 -0.032557 0.000115 0.106682 -0.011005 7 H 0.476568 -0.025580 -0.003247 0.000190 -0.011005 0.000397 8 H -0.025580 0.479502 0.000431 -0.000007 -0.006818 -0.000157 9 C -0.003247 0.000431 5.268439 0.405599 0.437416 -0.051780 10 H 0.000190 -0.000007 0.405599 0.467280 -0.041750 0.002331 11 C -0.011005 -0.006818 0.437416 -0.041750 5.295262 0.394744 12 H 0.000397 -0.000157 -0.051780 0.002331 0.394744 0.476568 13 H -0.000157 0.000043 -0.046577 -0.002483 0.387850 -0.025580 14 C 0.000284 0.000138 0.437416 -0.041750 -0.110508 -0.000087 15 H 0.000000 -0.000006 -0.051780 0.002331 -0.000087 0.001929 16 H -0.000006 0.000000 -0.046577 -0.002483 0.003407 -0.000027 13 14 15 16 1 C 0.000431 -0.032557 -0.003247 0.000431 2 H -0.000007 0.000115 0.000190 -0.000007 3 C 0.000138 0.106682 -0.011005 -0.006818 4 H -0.000006 -0.011005 0.000397 -0.000157 5 H 0.000000 -0.006818 -0.000157 0.000043 6 C -0.006818 -0.017500 0.000284 0.000138 7 H -0.000157 0.000284 0.000000 -0.000006 8 H 0.000043 0.000138 -0.000006 0.000000 9 C -0.046577 0.437416 -0.051780 -0.046577 10 H -0.002483 -0.041750 0.002331 -0.002483 11 C 0.387850 -0.110508 -0.000087 0.003407 12 H -0.025580 -0.000087 0.001929 -0.000027 13 H 0.479502 0.003407 -0.000027 -0.000063 14 C 0.003407 5.295262 0.394744 0.387850 15 H -0.000027 0.394744 0.476568 -0.025580 16 H -0.000063 0.387850 -0.025580 0.479502 Mulliken charges: 1 1 C -0.250619 2 H 0.210380 3 C -0.405673 4 H 0.215446 5 H 0.210347 6 C -0.405673 7 H 0.215446 8 H 0.210347 9 C -0.250619 10 H 0.210380 11 C -0.405673 12 H 0.215446 13 H 0.210347 14 C -0.405673 15 H 0.215446 16 H 0.210347 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.040239 3 C 0.020120 6 C 0.020120 9 C -0.040239 11 C 0.020120 14 C 0.020120 APT charges: 1 1 C -0.369612 2 H 0.472047 3 C -0.995616 4 H 0.409918 5 H 0.534481 6 C -0.995616 7 H 0.409918 8 H 0.534481 9 C -0.369612 10 H 0.472047 11 C -0.995616 12 H 0.409918 13 H 0.534481 14 C -0.995616 15 H 0.409918 16 H 0.534481 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.102435 3 C -0.051217 6 C -0.051217 9 C 0.102435 11 C -0.051217 14 C -0.051217 Electronic spatial extent (au): = 602.9788 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7244 YY= -43.3254 ZZ= -35.9546 XY= -1.7970 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9437 YY= -4.6573 ZZ= 2.7136 XY= -1.7970 XZ= 0.0000 YZ= 0.0000 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= -86.8358 YYYY= -453.6533 ZZZZ= -309.3008 XXXY= -4.7743 XXXZ= 0.0000 YYYX= -17.6070 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -80.4533 XXZZ= -68.7328 YYZZ= -117.3960 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -4.3150 N-N= 2.264431246456D+02 E-N=-9.910911036848D+02 KE= 2.310412434503D+02 Symmetry AG KE= 7.469791741169D+01 Symmetry BG KE= 3.948207505200D+01 Symmetry AU KE= 4.126264502085D+01 Symmetry BU KE= 7.559860596577D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 46.173 -5.328 66.400 0.000 0.000 73.284 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 -0.002096373 0.017956123 0.000000000 2 1 0.000161231 -0.000397443 0.000000000 3 6 -0.001757039 0.002083484 -0.002214386 4 1 -0.000919311 0.005120033 0.000614146 5 1 -0.000613996 0.002384294 -0.000215704 6 6 -0.001757039 0.002083484 0.002214386 7 1 -0.000919311 0.005120033 -0.000614146 8 1 -0.000613996 0.002384294 0.000215704 9 6 0.002096373 -0.017956123 0.000000000 10 1 -0.000161231 0.000397443 0.000000000 11 6 0.001757039 -0.002083484 0.002214386 12 1 0.000919311 -0.005120033 -0.000614146 13 1 0.000613996 -0.002384294 0.000215704 14 6 0.001757039 -0.002083484 -0.002214386 15 1 0.000919311 -0.005120033 0.000614146 16 1 0.000613996 -0.002384294 -0.000215704 ------------------------------------------------------------------- Cartesian Forces: Max 0.017956123 RMS 0.004177096 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018846485 RMS 0.003387006 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 --- -0.07219 0.00404 0.01011 0.01426 0.01563 Eigenvalues --- 0.01852 0.02676 0.02794 0.03799 0.03877 Eigenvalues --- 0.04563 0.04705 0.05323 0.05333 0.05742 Eigenvalues --- 0.06352 0.06540 0.06577 0.06594 0.06885 Eigenvalues --- 0.07373 0.08172 0.08414 0.11408 0.13964 Eigenvalues --- 0.15262 0.15669 0.17227 0.36002 0.38856 Eigenvalues --- 0.38930 0.39084 0.39132 0.39274 0.39287 Eigenvalues --- 0.39704 0.39819 0.39869 0.39881 0.48142 Eigenvalues --- 0.50955 0.55534 Eigenvectors required to have negative eigenvalues: R6 R9 R12 R2 R11 1 0.57664 -0.57664 -0.13772 -0.13772 0.13772 R3 D36 D11 D42 D5 1 0.13772 0.09748 0.09748 0.09748 0.09748 RFO step: Lambda0=0.000000000D+00 Lambda=-1.37494775D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.614 Iteration 1 RMS(Cart)= 0.04484626 RMS(Int)= 0.00179917 Iteration 2 RMS(Cart)= 0.00251625 RMS(Int)= 0.00000717 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000717 ClnCor: largest displacement from symmetrization is 8.76D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 -0.00001 0.00000 0.00014 0.00014 2.03320 R2 2.62076 -0.00079 0.00000 0.00073 0.00073 2.62149 R3 2.62076 -0.00079 0.00000 0.00073 0.00073 2.62149 R4 2.03001 -0.00022 0.00000 -0.00023 -0.00023 2.02978 R5 2.03320 -0.00028 0.00000 -0.00017 -0.00017 2.03303 R6 4.15740 -0.01885 0.00000 -0.21189 -0.21189 3.94550 R7 2.03001 -0.00022 0.00000 -0.00023 -0.00023 2.02978 R8 2.03320 -0.00028 0.00000 -0.00017 -0.00017 2.03303 R9 4.15740 -0.01885 0.00000 -0.21189 -0.21189 3.94550 R10 2.03306 -0.00001 0.00000 0.00014 0.00014 2.03320 R11 2.62076 -0.00079 0.00000 0.00073 0.00073 2.62149 R12 2.62076 -0.00079 0.00000 0.00073 0.00073 2.62149 R13 2.03001 -0.00022 0.00000 -0.00023 -0.00023 2.02978 R14 2.03320 -0.00028 0.00000 -0.00017 -0.00017 2.03303 R15 2.03001 -0.00022 0.00000 -0.00023 -0.00023 2.02978 R16 2.03320 -0.00028 0.00000 -0.00017 -0.00017 2.03303 A1 2.06304 -0.00113 0.00000 -0.00059 -0.00059 2.06245 A2 2.06304 -0.00113 0.00000 -0.00059 -0.00059 2.06245 A3 2.10364 0.00324 0.00000 0.00225 0.00224 2.10588 A4 2.07559 0.00021 0.00000 0.00111 0.00110 2.07668 A5 2.07594 0.00223 0.00000 0.00269 0.00268 2.07862 A6 1.77647 -0.00196 0.00000 -0.00237 -0.00237 1.77410 A7 1.98678 0.00037 0.00000 0.00170 0.00168 1.98846 A8 1.68289 -0.00161 0.00000 -0.00356 -0.00356 1.67934 A9 1.75687 -0.00149 0.00000 -0.00400 -0.00400 1.75287 A10 2.07559 0.00021 0.00000 0.00111 0.00110 2.07668 A11 2.07594 0.00223 0.00000 0.00269 0.00268 2.07862 A12 1.77647 -0.00196 0.00000 -0.00237 -0.00237 1.77410 A13 1.98678 0.00037 0.00000 0.00170 0.00168 1.98846 A14 1.68289 -0.00161 0.00000 -0.00356 -0.00356 1.67934 A15 1.75687 -0.00149 0.00000 -0.00400 -0.00400 1.75287 A16 2.06304 -0.00113 0.00000 -0.00059 -0.00059 2.06245 A17 2.06304 -0.00113 0.00000 -0.00059 -0.00059 2.06245 A18 2.10364 0.00324 0.00000 0.00225 0.00224 2.10588 A19 1.77647 -0.00196 0.00000 -0.00237 -0.00237 1.77410 A20 1.68289 -0.00161 0.00000 -0.00356 -0.00356 1.67934 A21 1.75687 -0.00149 0.00000 -0.00400 -0.00400 1.75287 A22 2.07559 0.00021 0.00000 0.00111 0.00110 2.07668 A23 2.07594 0.00223 0.00000 0.00269 0.00268 2.07862 A24 1.98678 0.00037 0.00000 0.00170 0.00168 1.98846 A25 1.77647 -0.00196 0.00000 -0.00237 -0.00237 1.77410 A26 1.68289 -0.00161 0.00000 -0.00356 -0.00356 1.67934 A27 1.75687 -0.00149 0.00000 -0.00400 -0.00400 1.75287 A28 2.07559 0.00021 0.00000 0.00111 0.00110 2.07668 A29 2.07594 0.00223 0.00000 0.00269 0.00268 2.07862 A30 1.98678 0.00037 0.00000 0.00170 0.00168 1.98846 D1 -2.87086 -0.00259 0.00000 -0.00572 -0.00572 -2.87658 D2 -0.31535 0.00267 0.00000 0.00493 0.00494 -0.31041 D3 1.59315 0.00048 0.00000 -0.00038 -0.00038 1.59277 D4 0.62227 -0.00546 0.00000 -0.00897 -0.00898 0.61329 D5 -3.10541 -0.00020 0.00000 0.00168 0.00168 -3.10372 D6 -1.19690 -0.00238 0.00000 -0.00363 -0.00363 -1.20054 D7 2.87086 0.00259 0.00000 0.00572 0.00572 2.87658 D8 0.31535 -0.00267 0.00000 -0.00493 -0.00494 0.31041 D9 -1.59315 -0.00048 0.00000 0.00038 0.00038 -1.59277 D10 -0.62227 0.00546 0.00000 0.00897 0.00898 -0.61329 D11 3.10541 0.00020 0.00000 -0.00168 -0.00168 3.10372 D12 1.19690 0.00238 0.00000 0.00363 0.00363 1.20054 D13 0.95988 -0.00197 0.00000 -0.00057 -0.00057 0.95931 D14 -1.15852 -0.00118 0.00000 -0.00001 -0.00001 -1.15853 D15 3.10386 -0.00082 0.00000 0.00002 0.00002 3.10387 D16 -1.15852 -0.00118 0.00000 -0.00001 -0.00001 -1.15853 D17 3.00626 -0.00038 0.00000 0.00055 0.00055 3.00681 D18 0.98546 -0.00003 0.00000 0.00057 0.00058 0.98603 D19 3.10386 -0.00082 0.00000 0.00002 0.00002 3.10387 D20 0.98546 -0.00003 0.00000 0.00057 0.00058 0.98603 D21 -1.03535 0.00033 0.00000 0.00060 0.00060 -1.03475 D22 -0.95988 0.00197 0.00000 0.00057 0.00057 -0.95931 D23 1.15852 0.00118 0.00000 0.00001 0.00001 1.15853 D24 -3.10386 0.00082 0.00000 -0.00002 -0.00002 -3.10387 D25 1.15852 0.00118 0.00000 0.00001 0.00001 1.15853 D26 -3.00626 0.00038 0.00000 -0.00055 -0.00055 -3.00681 D27 -0.98546 0.00003 0.00000 -0.00057 -0.00058 -0.98603 D28 -3.10386 0.00082 0.00000 -0.00002 -0.00002 -3.10387 D29 -0.98546 0.00003 0.00000 -0.00057 -0.00058 -0.98603 D30 1.03535 -0.00033 0.00000 -0.00060 -0.00060 1.03475 D31 -1.59315 -0.00048 0.00000 0.00038 0.00038 -1.59277 D32 2.87086 0.00259 0.00000 0.00572 0.00572 2.87658 D33 0.31535 -0.00267 0.00000 -0.00493 -0.00494 0.31041 D34 1.19690 0.00238 0.00000 0.00363 0.00363 1.20054 D35 -0.62227 0.00546 0.00000 0.00897 0.00898 -0.61329 D36 3.10541 0.00020 0.00000 -0.00168 -0.00168 3.10372 D37 1.59315 0.00048 0.00000 -0.00038 -0.00038 1.59277 D38 -2.87086 -0.00259 0.00000 -0.00572 -0.00572 -2.87658 D39 -0.31535 0.00267 0.00000 0.00493 0.00494 -0.31041 D40 -1.19690 -0.00238 0.00000 -0.00363 -0.00363 -1.20054 D41 0.62227 -0.00546 0.00000 -0.00897 -0.00898 0.61329 D42 -3.10541 -0.00020 0.00000 0.00168 0.00168 -3.10372 Item Value Threshold Converged? Maximum Force 0.018846 0.000450 NO RMS Force 0.003387 0.000300 NO Maximum Displacement 0.119927 0.001800 NO RMS Displacement 0.047358 0.001200 NO Predicted change in Energy=-6.471538D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.264684 -1.440873 0.000000 2 1 0 -1.265787 -1.835084 0.000000 3 6 0 0.268967 -1.008691 -1.205342 4 1 0 1.328345 -0.846629 -1.277249 5 1 0 -0.186485 -1.331743 -2.124914 6 6 0 0.268967 -1.008691 1.205342 7 1 0 1.328345 -0.846629 1.277249 8 1 0 -0.186485 -1.331743 2.124914 9 6 0 0.264684 1.440873 0.000000 10 1 0 1.265787 1.835084 0.000000 11 6 0 -0.268967 1.008691 1.205342 12 1 0 -1.328345 0.846629 1.277249 13 1 0 0.186485 1.331743 2.124914 14 6 0 -0.268967 1.008691 -1.205342 15 1 0 -1.328345 0.846629 -1.277249 16 1 0 0.186485 1.331743 -2.124914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075923 0.000000 3 C 1.387232 2.119255 0.000000 4 H 2.126554 3.055803 1.074112 0.000000 5 H 2.129151 2.435879 1.075831 1.802382 0.000000 6 C 1.387232 2.119255 2.410683 2.704035 3.376744 7 H 2.126554 3.055803 2.704035 2.554498 3.755630 8 H 2.129151 2.435879 3.376744 3.755630 4.249828 9 C 2.929964 3.615831 2.730061 2.827615 3.522245 10 H 3.615831 4.458587 3.245544 2.971003 4.080826 11 C 2.730061 3.245544 3.189138 3.486671 4.071245 12 H 2.827615 2.971003 3.486671 4.055932 4.198078 13 H 3.522245 4.080826 4.071245 4.198078 5.029344 14 C 2.730061 3.245544 2.087871 2.449243 2.515959 15 H 2.827615 2.971003 2.449243 3.150417 2.601478 16 H 3.522245 4.080826 2.515959 2.601478 2.689472 6 7 8 9 10 6 C 0.000000 7 H 1.074112 0.000000 8 H 1.075831 1.802382 0.000000 9 C 2.730061 2.827615 3.522245 0.000000 10 H 3.245544 2.971003 4.080826 1.075923 0.000000 11 C 2.087871 2.449243 2.515959 1.387232 2.119255 12 H 2.449243 3.150417 2.601478 2.126554 3.055803 13 H 2.515959 2.601478 2.689472 2.129151 2.435879 14 C 3.189138 3.486671 4.071245 1.387232 2.119255 15 H 3.486671 4.055932 4.198078 2.126554 3.055803 16 H 4.071245 4.198078 5.029344 2.129151 2.435879 11 12 13 14 15 11 C 0.000000 12 H 1.074112 0.000000 13 H 1.075831 1.802382 0.000000 14 C 2.410683 2.704035 3.376744 0.000000 15 H 2.704035 2.554498 3.755630 1.074112 0.000000 16 H 3.376744 3.755630 4.249828 1.075831 1.802382 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.267203 1.440408 0.000000 2 1 0 -1.268994 1.832867 0.000000 3 6 0 0.267203 1.009160 1.205342 4 1 0 1.326863 0.848950 1.277249 5 1 0 -0.188813 1.331415 2.124914 6 6 0 0.267203 1.009160 -1.205342 7 1 0 1.326863 0.848950 -1.277249 8 1 0 -0.188813 1.331415 -2.124914 9 6 0 0.267203 -1.440408 0.000000 10 1 0 1.268994 -1.832867 0.000000 11 6 0 -0.267203 -1.009160 -1.205342 12 1 0 -1.326863 -0.848950 -1.277249 13 1 0 0.188813 -1.331415 -2.124914 14 6 0 -0.267203 -1.009160 1.205342 15 1 0 -1.326863 -0.848950 1.277249 16 1 0 0.188813 -1.331415 2.124914 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5910835 3.8540735 2.4056343 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.8574375229 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 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= 7.46D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bl2011\3Y PHYS COMLAB\Cope\freq+opt_chairts_guess1_bchl_run2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 0.002589 Ang= 0.30 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (BU) (AG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) 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=4861258. 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) = -231.618379325 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0020 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 -0.001074008 0.005795395 0.000000000 2 1 0.000072386 -0.000148408 0.000000000 3 6 -0.000830858 0.002256794 -0.001033733 4 1 -0.000314831 0.001720297 0.000208329 5 1 -0.000195037 0.000790437 -0.000065342 6 6 -0.000830858 0.002256794 0.001033733 7 1 -0.000314831 0.001720297 -0.000208329 8 1 -0.000195037 0.000790437 0.000065342 9 6 0.001074008 -0.005795395 0.000000000 10 1 -0.000072386 0.000148408 0.000000000 11 6 0.000830858 -0.002256794 0.001033733 12 1 0.000314831 -0.001720297 -0.000208329 13 1 0.000195037 -0.000790437 0.000065342 14 6 0.000830858 -0.002256794 -0.001033733 15 1 0.000314831 -0.001720297 0.000208329 16 1 0.000195037 -0.000790437 -0.000065342 ------------------------------------------------------------------- Cartesian Forces: Max 0.005795395 RMS 0.001527655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007809209 RMS 0.001326433 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 --- -0.07219 0.00404 0.01027 0.01563 0.01590 Eigenvalues --- 0.01895 0.02676 0.02794 0.03799 0.03877 Eigenvalues --- 0.04563 0.04708 0.05333 0.05459 0.05742 Eigenvalues --- 0.06493 0.06539 0.06577 0.06593 0.06883 Eigenvalues --- 0.08000 0.08172 0.08414 0.11408 0.13964 Eigenvalues --- 0.15261 0.15784 0.17225 0.35999 0.38855 Eigenvalues --- 0.38930 0.39084 0.39132 0.39274 0.39288 Eigenvalues --- 0.39704 0.39819 0.39869 0.39881 0.48130 Eigenvalues --- 0.50955 0.55574 Eigenvectors required to have negative eigenvalues: R6 R9 R12 R2 R11 1 0.57648 -0.57648 -0.13752 -0.13752 0.13752 R3 D36 D11 D42 D5 1 0.13752 0.09781 0.09781 0.09781 0.09781 RFO step: Lambda0=0.000000000D+00 Lambda=-2.43966287D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03349793 RMS(Int)= 0.00006270 Iteration 2 RMS(Cart)= 0.00006281 RMS(Int)= 0.00001566 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001566 ClnCor: largest displacement from symmetrization is 1.23D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03320 -0.00001 0.00000 -0.00005 -0.00005 2.03315 R2 2.62149 0.00009 0.00000 0.00396 0.00396 2.62545 R3 2.62149 0.00009 0.00000 0.00396 0.00396 2.62545 R4 2.02978 -0.00006 0.00000 0.00032 0.00032 2.03009 R5 2.03303 -0.00010 0.00000 0.00049 0.00049 2.03352 R6 3.94550 -0.00781 0.00000 -0.17240 -0.17240 3.77310 R7 2.02978 -0.00006 0.00000 0.00032 0.00032 2.03009 R8 2.03303 -0.00010 0.00000 0.00049 0.00049 2.03352 R9 3.94550 -0.00781 0.00000 -0.17240 -0.17240 3.77310 R10 2.03320 -0.00001 0.00000 -0.00005 -0.00005 2.03315 R11 2.62149 0.00009 0.00000 0.00396 0.00396 2.62545 R12 2.62149 0.00009 0.00000 0.00396 0.00396 2.62545 R13 2.02978 -0.00006 0.00000 0.00032 0.00032 2.03009 R14 2.03303 -0.00010 0.00000 0.00049 0.00049 2.03352 R15 2.02978 -0.00006 0.00000 0.00032 0.00032 2.03009 R16 2.03303 -0.00010 0.00000 0.00049 0.00049 2.03352 A1 2.06245 -0.00036 0.00000 0.00025 0.00025 2.06269 A2 2.06245 -0.00036 0.00000 0.00025 0.00025 2.06269 A3 2.10588 0.00105 0.00000 -0.00398 -0.00403 2.10186 A4 2.07668 0.00007 0.00000 -0.00236 -0.00241 2.07428 A5 2.07862 0.00073 0.00000 -0.00181 -0.00183 2.07679 A6 1.77410 -0.00065 0.00000 0.00541 0.00543 1.77953 A7 1.98846 0.00012 0.00000 -0.00288 -0.00290 1.98556 A8 1.67934 -0.00055 0.00000 0.00515 0.00516 1.68449 A9 1.75287 -0.00049 0.00000 0.00215 0.00214 1.75501 A10 2.07668 0.00007 0.00000 -0.00236 -0.00241 2.07428 A11 2.07862 0.00073 0.00000 -0.00181 -0.00183 2.07679 A12 1.77410 -0.00065 0.00000 0.00541 0.00543 1.77953 A13 1.98846 0.00012 0.00000 -0.00288 -0.00290 1.98556 A14 1.67934 -0.00055 0.00000 0.00515 0.00516 1.68449 A15 1.75287 -0.00049 0.00000 0.00215 0.00214 1.75501 A16 2.06245 -0.00036 0.00000 0.00025 0.00025 2.06269 A17 2.06245 -0.00036 0.00000 0.00025 0.00025 2.06269 A18 2.10588 0.00105 0.00000 -0.00398 -0.00403 2.10186 A19 1.77410 -0.00065 0.00000 0.00541 0.00543 1.77953 A20 1.67934 -0.00055 0.00000 0.00515 0.00516 1.68449 A21 1.75287 -0.00049 0.00000 0.00215 0.00214 1.75501 A22 2.07668 0.00007 0.00000 -0.00236 -0.00241 2.07428 A23 2.07862 0.00073 0.00000 -0.00181 -0.00183 2.07679 A24 1.98846 0.00012 0.00000 -0.00288 -0.00290 1.98556 A25 1.77410 -0.00065 0.00000 0.00541 0.00543 1.77953 A26 1.67934 -0.00055 0.00000 0.00515 0.00516 1.68449 A27 1.75287 -0.00049 0.00000 0.00215 0.00214 1.75501 A28 2.07668 0.00007 0.00000 -0.00236 -0.00241 2.07428 A29 2.07862 0.00073 0.00000 -0.00181 -0.00183 2.07679 A30 1.98846 0.00012 0.00000 -0.00288 -0.00290 1.98556 D1 -2.87658 -0.00086 0.00000 0.00646 0.00646 -2.87013 D2 -0.31041 0.00090 0.00000 -0.00768 -0.00767 -0.31809 D3 1.59277 0.00017 0.00000 -0.00224 -0.00224 1.59054 D4 0.61329 -0.00183 0.00000 0.01753 0.01751 0.63080 D5 -3.10372 -0.00007 0.00000 0.00338 0.00338 -3.10034 D6 -1.20054 -0.00079 0.00000 0.00883 0.00882 -1.19172 D7 2.87658 0.00086 0.00000 -0.00646 -0.00646 2.87013 D8 0.31041 -0.00090 0.00000 0.00768 0.00767 0.31809 D9 -1.59277 -0.00017 0.00000 0.00224 0.00224 -1.59054 D10 -0.61329 0.00183 0.00000 -0.01753 -0.01751 -0.63080 D11 3.10372 0.00007 0.00000 -0.00338 -0.00338 3.10034 D12 1.20054 0.00079 0.00000 -0.00883 -0.00882 1.19172 D13 0.95931 -0.00064 0.00000 0.00007 0.00006 0.95937 D14 -1.15853 -0.00038 0.00000 -0.00041 -0.00042 -1.15895 D15 3.10387 -0.00026 0.00000 0.00081 0.00080 3.10468 D16 -1.15853 -0.00038 0.00000 -0.00041 -0.00042 -1.15895 D17 3.00681 -0.00012 0.00000 -0.00088 -0.00090 3.00591 D18 0.98603 0.00000 0.00000 0.00033 0.00033 0.98636 D19 3.10387 -0.00026 0.00000 0.00081 0.00080 3.10468 D20 0.98603 0.00000 0.00000 0.00033 0.00033 0.98636 D21 -1.03475 0.00011 0.00000 0.00154 0.00155 -1.03320 D22 -0.95931 0.00064 0.00000 -0.00007 -0.00006 -0.95937 D23 1.15853 0.00038 0.00000 0.00041 0.00042 1.15895 D24 -3.10387 0.00026 0.00000 -0.00081 -0.00080 -3.10468 D25 1.15853 0.00038 0.00000 0.00041 0.00042 1.15895 D26 -3.00681 0.00012 0.00000 0.00088 0.00090 -3.00591 D27 -0.98603 0.00000 0.00000 -0.00033 -0.00033 -0.98636 D28 -3.10387 0.00026 0.00000 -0.00081 -0.00080 -3.10468 D29 -0.98603 0.00000 0.00000 -0.00033 -0.00033 -0.98636 D30 1.03475 -0.00011 0.00000 -0.00154 -0.00155 1.03320 D31 -1.59277 -0.00017 0.00000 0.00224 0.00224 -1.59054 D32 2.87658 0.00086 0.00000 -0.00646 -0.00646 2.87013 D33 0.31041 -0.00090 0.00000 0.00768 0.00767 0.31809 D34 1.20054 0.00079 0.00000 -0.00883 -0.00882 1.19172 D35 -0.61329 0.00183 0.00000 -0.01753 -0.01751 -0.63080 D36 3.10372 0.00007 0.00000 -0.00338 -0.00338 3.10034 D37 1.59277 0.00017 0.00000 -0.00224 -0.00224 1.59054 D38 -2.87658 -0.00086 0.00000 0.00646 0.00646 -2.87013 D39 -0.31041 0.00090 0.00000 -0.00768 -0.00767 -0.31809 D40 -1.20054 -0.00079 0.00000 0.00883 0.00882 -1.19172 D41 0.61329 -0.00183 0.00000 0.01753 0.01751 0.63080 D42 -3.10372 -0.00007 0.00000 0.00338 0.00338 -3.10034 Item Value Threshold Converged? Maximum Force 0.007809 0.000450 NO RMS Force 0.001326 0.000300 NO Maximum Displacement 0.084587 0.001800 NO RMS Displacement 0.033490 0.001200 NO Predicted change in Energy=-1.295306D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.270958 -1.405130 0.000000 2 1 0 -1.270748 -1.802589 0.000000 3 6 0 0.259774 -0.963930 -1.205774 4 1 0 1.319693 -0.804515 -1.278128 5 1 0 -0.193451 -1.290219 -2.125609 6 6 0 0.259774 -0.963930 1.205774 7 1 0 1.319693 -0.804515 1.278128 8 1 0 -0.193451 -1.290219 2.125609 9 6 0 0.270958 1.405130 0.000000 10 1 0 1.270748 1.802589 0.000000 11 6 0 -0.259774 0.963930 1.205774 12 1 0 -1.319693 0.804515 1.278128 13 1 0 0.193451 1.290219 2.125609 14 6 0 -0.259774 0.963930 -1.205774 15 1 0 -1.319693 0.804515 -1.278128 16 1 0 0.193451 1.290219 -2.125609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075897 0.000000 3 C 1.389326 2.121259 0.000000 4 H 2.127092 3.056165 1.074279 0.000000 5 H 2.130123 2.437479 1.076092 1.801038 0.000000 6 C 1.389326 2.121259 2.411548 2.705293 3.377868 7 H 2.127092 3.056165 2.705293 2.556256 3.756453 8 H 2.130123 2.437479 3.377868 3.756453 4.251218 9 C 2.862033 3.558977 2.658281 2.759707 3.463928 10 H 3.558977 4.410954 3.182701 2.903963 4.028344 11 C 2.658281 3.182701 3.130837 3.433931 4.022897 12 H 2.759707 2.903963 3.433931 4.011206 4.152319 13 H 3.463928 4.028344 4.022897 4.152319 4.988107 14 C 2.658281 3.182701 1.996640 2.372203 2.435504 15 H 2.759707 2.903963 2.372203 3.091170 2.524788 16 H 3.463928 4.028344 2.435504 2.524788 2.609282 6 7 8 9 10 6 C 0.000000 7 H 1.074279 0.000000 8 H 1.076092 1.801038 0.000000 9 C 2.658281 2.759707 3.463928 0.000000 10 H 3.182701 2.903963 4.028344 1.075897 0.000000 11 C 1.996640 2.372203 2.435504 1.389326 2.121259 12 H 2.372203 3.091170 2.524788 2.127092 3.056165 13 H 2.435504 2.524788 2.609282 2.130123 2.437479 14 C 3.130837 3.433931 4.022897 1.389326 2.121259 15 H 3.433931 4.011206 4.152319 2.127092 3.056165 16 H 4.022897 4.152319 4.988107 2.130123 2.437479 11 12 13 14 15 11 C 0.000000 12 H 1.074279 0.000000 13 H 1.076092 1.801038 0.000000 14 C 2.411548 2.705293 3.377868 0.000000 15 H 2.705293 2.556256 3.756453 1.074279 0.000000 16 H 3.377868 3.756453 4.251218 1.076092 1.801038 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.264322 1.406393 0.000000 2 1 0 -1.262224 1.808568 0.000000 3 6 0 0.264322 0.962693 1.205774 4 1 0 1.323476 0.798276 1.278128 5 1 0 -0.187358 1.291118 2.125609 6 6 0 0.264322 0.962693 -1.205774 7 1 0 1.323476 0.798276 -1.278128 8 1 0 -0.187358 1.291118 -2.125609 9 6 0 0.264322 -1.406393 0.000000 10 1 0 1.262224 -1.808568 0.000000 11 6 0 -0.264322 -0.962693 -1.205774 12 1 0 -1.323476 -0.798276 -1.278128 13 1 0 0.187358 -1.291118 -2.125609 14 6 0 -0.264322 -0.962693 1.205774 15 1 0 -1.323476 -0.798276 1.278128 16 1 0 0.187358 -1.291118 2.125609 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5948206 4.0993613 2.4961079 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.4982160849 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 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= 7.32D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bl2011\3Y PHYS COMLAB\Cope\freq+opt_chairts_guess1_bchl_run2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 0.002390 Ang= 0.27 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (BG) (AG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) 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=4861258. 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) = -231.619193930 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0015 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 -0.000301343 -0.002261757 0.000000000 2 1 0.000030418 -0.000011081 0.000000000 3 6 0.000654473 -0.000910786 -0.000390967 4 1 0.000149457 -0.000660106 -0.000070417 5 1 0.000119887 -0.000376249 0.000058873 6 6 0.000654473 -0.000910786 0.000390967 7 1 0.000149457 -0.000660106 0.000070417 8 1 0.000119887 -0.000376249 -0.000058873 9 6 0.000301343 0.002261757 0.000000000 10 1 -0.000030418 0.000011081 0.000000000 11 6 -0.000654473 0.000910786 0.000390967 12 1 -0.000149457 0.000660106 0.000070417 13 1 -0.000119887 0.000376249 -0.000058873 14 6 -0.000654473 0.000910786 -0.000390967 15 1 -0.000149457 0.000660106 -0.000070417 16 1 -0.000119887 0.000376249 0.000058873 ------------------------------------------------------------------- Cartesian Forces: Max 0.002261757 RMS 0.000621615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003182475 RMS 0.000551979 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.07219 0.00403 0.01035 0.01563 0.01698 Eigenvalues --- 0.02000 0.02676 0.02794 0.03799 0.03876 Eigenvalues --- 0.04563 0.04714 0.05333 0.05541 0.05742 Eigenvalues --- 0.06540 0.06576 0.06590 0.06592 0.06882 Eigenvalues --- 0.08172 0.08413 0.09716 0.11408 0.13963 Eigenvalues --- 0.15261 0.16085 0.17215 0.35992 0.38854 Eigenvalues --- 0.38930 0.39084 0.39132 0.39274 0.39289 Eigenvalues --- 0.39704 0.39819 0.39869 0.39881 0.48108 Eigenvalues --- 0.50955 0.55703 Eigenvectors required to have negative eigenvalues: R9 R6 R12 R2 R11 1 0.57666 -0.57666 0.13734 0.13734 -0.13734 R3 D36 D11 D42 D5 1 -0.13734 -0.09764 -0.09764 -0.09764 -0.09764 RFO step: Lambda0=0.000000000D+00 Lambda=-2.91896358D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00996830 RMS(Int)= 0.00000647 Iteration 2 RMS(Cart)= 0.00000634 RMS(Int)= 0.00000249 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000249 ClnCor: largest displacement from symmetrization is 1.99D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03315 -0.00002 0.00000 -0.00009 -0.00009 2.03306 R2 2.62545 0.00076 0.00000 -0.00023 -0.00023 2.62522 R3 2.62545 0.00076 0.00000 -0.00023 -0.00023 2.62522 R4 2.03009 0.00005 0.00000 -0.00009 -0.00009 2.03000 R5 2.03352 0.00001 0.00000 -0.00023 -0.00023 2.03329 R6 3.77310 0.00318 0.00000 0.05095 0.05095 3.82405 R7 2.03009 0.00005 0.00000 -0.00009 -0.00009 2.03000 R8 2.03352 0.00001 0.00000 -0.00023 -0.00023 2.03329 R9 3.77310 0.00318 0.00000 0.05095 0.05095 3.82405 R10 2.03315 -0.00002 0.00000 -0.00009 -0.00009 2.03306 R11 2.62545 0.00076 0.00000 -0.00023 -0.00023 2.62522 R12 2.62545 0.00076 0.00000 -0.00023 -0.00023 2.62522 R13 2.03009 0.00005 0.00000 -0.00009 -0.00009 2.03000 R14 2.03352 0.00001 0.00000 -0.00023 -0.00023 2.03329 R15 2.03009 0.00005 0.00000 -0.00009 -0.00009 2.03000 R16 2.03352 0.00001 0.00000 -0.00023 -0.00023 2.03329 A1 2.06269 0.00011 0.00000 0.00015 0.00015 2.06284 A2 2.06269 0.00011 0.00000 0.00015 0.00015 2.06284 A3 2.10186 -0.00032 0.00000 0.00157 0.00156 2.10342 A4 2.07428 -0.00006 0.00000 0.00058 0.00057 2.07485 A5 2.07679 -0.00027 0.00000 0.00042 0.00042 2.07721 A6 1.77953 0.00019 0.00000 -0.00241 -0.00241 1.77712 A7 1.98556 -0.00005 0.00000 0.00118 0.00118 1.98674 A8 1.68449 0.00025 0.00000 -0.00166 -0.00166 1.68284 A9 1.75501 0.00025 0.00000 0.00028 0.00028 1.75529 A10 2.07428 -0.00006 0.00000 0.00058 0.00057 2.07485 A11 2.07679 -0.00027 0.00000 0.00042 0.00042 2.07721 A12 1.77953 0.00019 0.00000 -0.00241 -0.00241 1.77712 A13 1.98556 -0.00005 0.00000 0.00118 0.00118 1.98674 A14 1.68449 0.00025 0.00000 -0.00166 -0.00166 1.68284 A15 1.75501 0.00025 0.00000 0.00028 0.00028 1.75529 A16 2.06269 0.00011 0.00000 0.00015 0.00015 2.06284 A17 2.06269 0.00011 0.00000 0.00015 0.00015 2.06284 A18 2.10186 -0.00032 0.00000 0.00157 0.00156 2.10342 A19 1.77953 0.00019 0.00000 -0.00241 -0.00241 1.77712 A20 1.68449 0.00025 0.00000 -0.00166 -0.00166 1.68284 A21 1.75501 0.00025 0.00000 0.00028 0.00028 1.75529 A22 2.07428 -0.00006 0.00000 0.00058 0.00057 2.07485 A23 2.07679 -0.00027 0.00000 0.00042 0.00042 2.07721 A24 1.98556 -0.00005 0.00000 0.00118 0.00118 1.98674 A25 1.77953 0.00019 0.00000 -0.00241 -0.00241 1.77712 A26 1.68449 0.00025 0.00000 -0.00166 -0.00166 1.68284 A27 1.75501 0.00025 0.00000 0.00028 0.00028 1.75529 A28 2.07428 -0.00006 0.00000 0.00058 0.00057 2.07485 A29 2.07679 -0.00027 0.00000 0.00042 0.00042 2.07721 A30 1.98556 -0.00005 0.00000 0.00118 0.00118 1.98674 D1 -2.87013 0.00037 0.00000 -0.00145 -0.00145 -2.87158 D2 -0.31809 -0.00034 0.00000 0.00290 0.00290 -0.31518 D3 1.59054 -0.00003 0.00000 0.00182 0.00182 1.59236 D4 0.63080 0.00063 0.00000 -0.00728 -0.00728 0.62352 D5 -3.10034 -0.00009 0.00000 -0.00293 -0.00293 -3.10327 D6 -1.19172 0.00023 0.00000 -0.00401 -0.00401 -1.19573 D7 2.87013 -0.00037 0.00000 0.00145 0.00145 2.87158 D8 0.31809 0.00034 0.00000 -0.00290 -0.00290 0.31518 D9 -1.59054 0.00003 0.00000 -0.00182 -0.00182 -1.59236 D10 -0.63080 -0.00063 0.00000 0.00728 0.00728 -0.62352 D11 3.10034 0.00009 0.00000 0.00293 0.00293 3.10327 D12 1.19172 -0.00023 0.00000 0.00401 0.00401 1.19573 D13 0.95937 0.00019 0.00000 0.00023 0.00023 0.95960 D14 -1.15895 0.00013 0.00000 0.00078 0.00078 -1.15818 D15 3.10468 0.00006 0.00000 -0.00008 -0.00008 3.10460 D16 -1.15895 0.00013 0.00000 0.00078 0.00078 -1.15818 D17 3.00591 0.00006 0.00000 0.00133 0.00132 3.00723 D18 0.98636 0.00000 0.00000 0.00047 0.00047 0.98683 D19 3.10468 0.00006 0.00000 -0.00008 -0.00008 3.10460 D20 0.98636 0.00000 0.00000 0.00047 0.00047 0.98683 D21 -1.03320 -0.00006 0.00000 -0.00038 -0.00038 -1.03358 D22 -0.95937 -0.00019 0.00000 -0.00023 -0.00023 -0.95960 D23 1.15895 -0.00013 0.00000 -0.00078 -0.00078 1.15818 D24 -3.10468 -0.00006 0.00000 0.00008 0.00008 -3.10460 D25 1.15895 -0.00013 0.00000 -0.00078 -0.00078 1.15818 D26 -3.00591 -0.00006 0.00000 -0.00133 -0.00132 -3.00723 D27 -0.98636 0.00000 0.00000 -0.00047 -0.00047 -0.98683 D28 -3.10468 -0.00006 0.00000 0.00008 0.00008 -3.10460 D29 -0.98636 0.00000 0.00000 -0.00047 -0.00047 -0.98683 D30 1.03320 0.00006 0.00000 0.00038 0.00038 1.03358 D31 -1.59054 0.00003 0.00000 -0.00182 -0.00182 -1.59236 D32 2.87013 -0.00037 0.00000 0.00145 0.00145 2.87158 D33 0.31809 0.00034 0.00000 -0.00290 -0.00290 0.31518 D34 1.19172 -0.00023 0.00000 0.00401 0.00401 1.19573 D35 -0.63080 -0.00063 0.00000 0.00728 0.00728 -0.62352 D36 3.10034 0.00009 0.00000 0.00293 0.00293 3.10327 D37 1.59054 -0.00003 0.00000 0.00182 0.00182 1.59236 D38 -2.87013 0.00037 0.00000 -0.00145 -0.00145 -2.87158 D39 -0.31809 -0.00034 0.00000 0.00290 0.00290 -0.31518 D40 -1.19172 0.00023 0.00000 -0.00401 -0.00401 -1.19573 D41 0.63080 0.00063 0.00000 -0.00728 -0.00728 0.62352 D42 -3.10034 -0.00009 0.00000 -0.00293 -0.00293 -3.10327 Item Value Threshold Converged? Maximum Force 0.003182 0.000450 NO RMS Force 0.000552 0.000300 NO Maximum Displacement 0.024980 0.001800 NO RMS Displacement 0.009970 0.001200 NO Predicted change in Energy=-1.467721D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.269789 -1.414859 0.000000 2 1 0 -1.269643 -1.812023 0.000000 3 6 0 0.262527 -0.977149 -1.206208 4 1 0 1.322302 -0.816788 -1.277867 5 1 0 -0.190968 -1.303371 -2.125794 6 6 0 0.262527 -0.977149 1.206208 7 1 0 1.322302 -0.816788 1.277867 8 1 0 -0.190968 -1.303371 2.125794 9 6 0 0.269789 1.414859 0.000000 10 1 0 1.269643 1.812023 0.000000 11 6 0 -0.262527 0.977149 1.206208 12 1 0 -1.322302 0.816788 1.277867 13 1 0 0.190968 1.303371 2.125794 14 6 0 -0.262527 0.977149 -1.206208 15 1 0 -1.322302 0.816788 -1.277867 16 1 0 0.190968 1.303371 -2.125794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075847 0.000000 3 C 1.389204 2.121202 0.000000 4 H 2.127296 3.056406 1.074232 0.000000 5 H 2.130175 2.437472 1.075973 1.801591 0.000000 6 C 1.389204 2.121202 2.412416 2.705452 3.378508 7 H 2.127296 3.056406 2.705452 2.555734 3.756549 8 H 2.130175 2.437472 3.378508 3.756549 4.251589 9 C 2.880703 3.575279 2.678935 2.778665 3.481390 10 H 3.575279 4.425120 3.201359 2.923418 4.044511 11 C 2.678935 3.201359 3.148763 3.449713 4.038333 12 H 2.778665 2.923418 3.449713 4.024213 4.166522 13 H 3.481390 4.044511 4.038333 4.166522 5.001698 14 C 2.678935 3.201359 2.023600 2.394792 2.459986 15 H 2.778665 2.923418 2.394792 3.108458 2.548328 16 H 3.481390 4.044511 2.459986 2.548328 2.634574 6 7 8 9 10 6 C 0.000000 7 H 1.074232 0.000000 8 H 1.075973 1.801591 0.000000 9 C 2.678935 2.778665 3.481390 0.000000 10 H 3.201359 2.923418 4.044511 1.075847 0.000000 11 C 2.023600 2.394792 2.459986 1.389204 2.121202 12 H 2.394792 3.108458 2.548328 2.127296 3.056406 13 H 2.459986 2.548328 2.634574 2.130175 2.437472 14 C 3.148763 3.449713 4.038333 1.389204 2.121202 15 H 3.449713 4.024213 4.166522 2.127296 3.056406 16 H 4.038333 4.166522 5.001698 2.130175 2.437472 11 12 13 14 15 11 C 0.000000 12 H 1.074232 0.000000 13 H 1.075973 1.801591 0.000000 14 C 2.412416 2.705452 3.378508 0.000000 15 H 2.705452 2.555734 3.756549 1.074232 0.000000 16 H 3.378508 3.756549 4.251589 1.075973 1.801591 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.265492 1.415672 0.000000 2 1 0 -1.264136 1.815870 0.000000 3 6 0 0.265492 0.976347 1.206208 4 1 0 1.324776 0.812770 1.277867 5 1 0 -0.187009 1.303945 2.125794 6 6 0 0.265492 0.976347 -1.206208 7 1 0 1.324776 0.812770 -1.277867 8 1 0 -0.187009 1.303945 -2.125794 9 6 0 0.265492 -1.415672 0.000000 10 1 0 1.264136 -1.815870 0.000000 11 6 0 -0.265492 -0.976347 -1.206208 12 1 0 -1.324776 -0.812770 -1.277867 13 1 0 0.187009 -1.303945 -2.125794 14 6 0 -0.265492 -0.976347 1.206208 15 1 0 -1.324776 -0.812770 1.277867 16 1 0 0.187009 -1.303945 2.125794 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5901620 4.0259280 2.4688129 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6732600907 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 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= 7.37D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bl2011\3Y PHYS COMLAB\Cope\freq+opt_chairts_guess1_bchl_run2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000662 Ang= -0.08 deg. Initial guess orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) 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=4861258. 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) = -231.619320641 A.U. after 9 cycles NFock= 9 Conv=0.37D-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 0.000032545 0.000175109 0.000000000 2 1 0.000000394 -0.000004754 0.000000000 3 6 -0.000080668 0.000147282 0.000039540 4 1 -0.000016830 0.000059775 0.000002990 5 1 -0.000014809 0.000045079 -0.000006434 6 6 -0.000080668 0.000147282 -0.000039540 7 1 -0.000016830 0.000059775 -0.000002990 8 1 -0.000014809 0.000045079 0.000006434 9 6 -0.000032545 -0.000175109 0.000000000 10 1 -0.000000394 0.000004754 0.000000000 11 6 0.000080668 -0.000147282 -0.000039540 12 1 0.000016830 -0.000059775 -0.000002990 13 1 0.000014809 -0.000045079 0.000006434 14 6 0.000080668 -0.000147282 0.000039540 15 1 0.000016830 -0.000059775 0.000002990 16 1 0.000014809 -0.000045079 -0.000006434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000175109 RMS 0.000065697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000350628 RMS 0.000058095 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07219 0.00403 0.01032 0.01563 0.01691 Eigenvalues --- 0.02012 0.02676 0.02794 0.03799 0.03876 Eigenvalues --- 0.04563 0.04720 0.05333 0.05549 0.05742 Eigenvalues --- 0.06540 0.06576 0.06593 0.06603 0.06882 Eigenvalues --- 0.08172 0.08413 0.10270 0.11408 0.13964 Eigenvalues --- 0.15262 0.16177 0.17219 0.35995 0.38855 Eigenvalues --- 0.38930 0.39084 0.39132 0.39274 0.39289 Eigenvalues --- 0.39704 0.39819 0.39869 0.39881 0.48115 Eigenvalues --- 0.50955 0.55725 Eigenvectors required to have negative eigenvalues: R9 R6 R12 R2 R11 1 0.57661 -0.57661 0.13738 0.13738 -0.13738 R3 D36 D11 D42 D5 1 -0.13738 -0.09767 -0.09767 -0.09767 -0.09767 RFO step: Lambda0=0.000000000D+00 Lambda=-3.51996731D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00104364 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000010 ClnCor: largest displacement from symmetrization is 3.22D-10 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00001 0.00001 2.03306 R2 2.62522 -0.00006 0.00000 0.00012 0.00012 2.62533 R3 2.62522 -0.00006 0.00000 0.00012 0.00012 2.62533 R4 2.03000 -0.00001 0.00000 0.00001 0.00001 2.03002 R5 2.03329 0.00000 0.00000 0.00004 0.00004 2.03333 R6 3.82405 -0.00035 0.00000 -0.00577 -0.00577 3.81828 R7 2.03000 -0.00001 0.00000 0.00001 0.00001 2.03002 R8 2.03329 0.00000 0.00000 0.00004 0.00004 2.03333 R9 3.82405 -0.00035 0.00000 -0.00577 -0.00577 3.81828 R10 2.03306 0.00000 0.00000 0.00001 0.00001 2.03306 R11 2.62522 -0.00006 0.00000 0.00012 0.00012 2.62533 R12 2.62522 -0.00006 0.00000 0.00012 0.00012 2.62533 R13 2.03000 -0.00001 0.00000 0.00001 0.00001 2.03002 R14 2.03329 0.00000 0.00000 0.00004 0.00004 2.03333 R15 2.03000 -0.00001 0.00000 0.00001 0.00001 2.03002 R16 2.03329 0.00000 0.00000 0.00004 0.00004 2.03333 A1 2.06284 -0.00001 0.00000 -0.00002 -0.00002 2.06282 A2 2.06284 -0.00001 0.00000 -0.00002 -0.00002 2.06282 A3 2.10342 0.00002 0.00000 -0.00027 -0.00027 2.10315 A4 2.07485 0.00001 0.00000 -0.00009 -0.00009 2.07476 A5 2.07721 0.00002 0.00000 -0.00014 -0.00014 2.07707 A6 1.77712 -0.00001 0.00000 0.00051 0.00051 1.77764 A7 1.98674 0.00001 0.00000 -0.00023 -0.00023 1.98651 A8 1.68284 -0.00003 0.00000 0.00030 0.00030 1.68313 A9 1.75529 -0.00003 0.00000 -0.00001 -0.00001 1.75528 A10 2.07485 0.00001 0.00000 -0.00009 -0.00009 2.07476 A11 2.07721 0.00002 0.00000 -0.00014 -0.00014 2.07707 A12 1.77712 -0.00001 0.00000 0.00051 0.00051 1.77764 A13 1.98674 0.00001 0.00000 -0.00023 -0.00023 1.98651 A14 1.68284 -0.00003 0.00000 0.00030 0.00030 1.68313 A15 1.75529 -0.00003 0.00000 -0.00001 -0.00001 1.75528 A16 2.06284 -0.00001 0.00000 -0.00002 -0.00002 2.06282 A17 2.06284 -0.00001 0.00000 -0.00002 -0.00002 2.06282 A18 2.10342 0.00002 0.00000 -0.00027 -0.00027 2.10315 A19 1.77712 -0.00001 0.00000 0.00051 0.00051 1.77764 A20 1.68284 -0.00003 0.00000 0.00030 0.00030 1.68313 A21 1.75529 -0.00003 0.00000 -0.00001 -0.00001 1.75528 A22 2.07485 0.00001 0.00000 -0.00009 -0.00009 2.07476 A23 2.07721 0.00002 0.00000 -0.00014 -0.00014 2.07707 A24 1.98674 0.00001 0.00000 -0.00023 -0.00023 1.98651 A25 1.77712 -0.00001 0.00000 0.00051 0.00051 1.77764 A26 1.68284 -0.00003 0.00000 0.00030 0.00030 1.68313 A27 1.75529 -0.00003 0.00000 -0.00001 -0.00001 1.75528 A28 2.07485 0.00001 0.00000 -0.00009 -0.00009 2.07476 A29 2.07721 0.00002 0.00000 -0.00014 -0.00014 2.07707 A30 1.98674 0.00001 0.00000 -0.00023 -0.00023 1.98651 D1 -2.87158 -0.00003 0.00000 0.00055 0.00055 -2.87103 D2 -0.31518 0.00004 0.00000 -0.00036 -0.00036 -0.31555 D3 1.59236 0.00000 0.00000 -0.00009 -0.00009 1.59227 D4 0.62352 -0.00005 0.00000 0.00153 0.00153 0.62505 D5 -3.10327 0.00002 0.00000 0.00061 0.00061 -3.10266 D6 -1.19573 -0.00001 0.00000 0.00089 0.00089 -1.19484 D7 2.87158 0.00003 0.00000 -0.00055 -0.00055 2.87103 D8 0.31518 -0.00004 0.00000 0.00036 0.00036 0.31555 D9 -1.59236 0.00000 0.00000 0.00009 0.00009 -1.59227 D10 -0.62352 0.00005 0.00000 -0.00153 -0.00153 -0.62505 D11 3.10327 -0.00002 0.00000 -0.00061 -0.00061 3.10266 D12 1.19573 0.00001 0.00000 -0.00089 -0.00089 1.19484 D13 0.95960 -0.00001 0.00000 -0.00012 -0.00012 0.95948 D14 -1.15818 -0.00001 0.00000 -0.00025 -0.00025 -1.15843 D15 3.10460 0.00000 0.00000 -0.00009 -0.00009 3.10451 D16 -1.15818 -0.00001 0.00000 -0.00025 -0.00025 -1.15843 D17 3.00723 -0.00001 0.00000 -0.00038 -0.00038 3.00686 D18 0.98683 0.00000 0.00000 -0.00022 -0.00022 0.98661 D19 3.10460 0.00000 0.00000 -0.00009 -0.00009 3.10451 D20 0.98683 0.00000 0.00000 -0.00022 -0.00022 0.98661 D21 -1.03358 0.00001 0.00000 -0.00005 -0.00005 -1.03363 D22 -0.95960 0.00001 0.00000 0.00012 0.00012 -0.95948 D23 1.15818 0.00001 0.00000 0.00025 0.00025 1.15843 D24 -3.10460 0.00000 0.00000 0.00009 0.00009 -3.10451 D25 1.15818 0.00001 0.00000 0.00025 0.00025 1.15843 D26 -3.00723 0.00001 0.00000 0.00038 0.00038 -3.00686 D27 -0.98683 0.00000 0.00000 0.00022 0.00022 -0.98661 D28 -3.10460 0.00000 0.00000 0.00009 0.00009 -3.10451 D29 -0.98683 0.00000 0.00000 0.00022 0.00022 -0.98661 D30 1.03358 -0.00001 0.00000 0.00005 0.00005 1.03363 D31 -1.59236 0.00000 0.00000 0.00009 0.00009 -1.59227 D32 2.87158 0.00003 0.00000 -0.00055 -0.00055 2.87103 D33 0.31518 -0.00004 0.00000 0.00036 0.00036 0.31555 D34 1.19573 0.00001 0.00000 -0.00089 -0.00089 1.19484 D35 -0.62352 0.00005 0.00000 -0.00153 -0.00153 -0.62505 D36 3.10327 -0.00002 0.00000 -0.00061 -0.00061 3.10266 D37 1.59236 0.00000 0.00000 -0.00009 -0.00009 1.59227 D38 -2.87158 -0.00003 0.00000 0.00055 0.00055 -2.87103 D39 -0.31518 0.00004 0.00000 -0.00036 -0.00036 -0.31555 D40 -1.19573 -0.00001 0.00000 0.00089 0.00089 -1.19484 D41 0.62352 -0.00005 0.00000 0.00153 0.00153 0.62505 D42 -3.10327 0.00002 0.00000 0.00061 0.00061 -3.10266 Item Value Threshold Converged? Maximum Force 0.000351 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.002799 0.001800 NO RMS Displacement 0.001044 0.001200 YES Predicted change in Energy=-1.759984D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.269852 -1.414051 0.000000 2 1 0 -1.269636 -1.811401 0.000000 3 6 0 0.262158 -0.975667 -1.206170 4 1 0 1.321971 -0.815595 -1.278029 5 1 0 -0.191362 -1.301908 -2.125760 6 6 0 0.262158 -0.975667 1.206170 7 1 0 1.321971 -0.815595 1.278029 8 1 0 -0.191362 -1.301908 2.125760 9 6 0 0.269852 1.414051 0.000000 10 1 0 1.269636 1.811401 0.000000 11 6 0 -0.262158 0.975667 1.206170 12 1 0 -1.321971 0.815595 1.278029 13 1 0 0.191362 1.301908 2.125760 14 6 0 -0.262158 0.975667 -1.206170 15 1 0 -1.321971 0.815595 -1.278029 16 1 0 0.191362 1.301908 -2.125760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075850 0.000000 3 C 1.389266 2.121247 0.000000 4 H 2.127301 3.056372 1.074240 0.000000 5 H 2.130162 2.437440 1.075992 1.801479 0.000000 6 C 1.389266 2.121247 2.412340 2.705563 3.378442 7 H 2.127301 3.056372 2.705563 2.556057 3.756655 8 H 2.130162 2.437440 3.378442 3.756655 4.251520 9 C 2.879138 3.574012 2.676875 2.776983 3.479656 10 H 3.574012 4.424092 3.199626 2.921850 4.043026 11 C 2.676875 3.199626 3.146744 3.448091 4.036598 12 H 2.776983 2.921850 3.448091 4.023015 4.165078 13 H 3.479656 4.043026 4.036598 4.165078 5.000176 14 C 2.676875 3.199626 2.020548 2.392332 2.457236 15 H 2.776983 2.921850 2.392332 3.106641 2.545731 16 H 3.479656 4.043026 2.457236 2.545731 2.631794 6 7 8 9 10 6 C 0.000000 7 H 1.074240 0.000000 8 H 1.075992 1.801479 0.000000 9 C 2.676875 2.776983 3.479656 0.000000 10 H 3.199626 2.921850 4.043026 1.075850 0.000000 11 C 2.020548 2.392332 2.457236 1.389266 2.121247 12 H 2.392332 3.106641 2.545731 2.127301 3.056372 13 H 2.457236 2.545731 2.631794 2.130162 2.437440 14 C 3.146744 3.448091 4.036598 1.389266 2.121247 15 H 3.448091 4.023015 4.165078 2.127301 3.056372 16 H 4.036598 4.165078 5.000176 2.130162 2.437440 11 12 13 14 15 11 C 0.000000 12 H 1.074240 0.000000 13 H 1.075992 1.801479 0.000000 14 C 2.412340 2.705563 3.378442 0.000000 15 H 2.705563 2.556057 3.756655 1.074240 0.000000 16 H 3.378442 3.756655 4.251520 1.075992 1.801479 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.265298 1.414912 0.000000 2 1 0 -1.263797 1.815479 0.000000 3 6 0 0.265298 0.974818 1.206170 4 1 0 1.324591 0.811335 1.278029 5 1 0 -0.187169 1.302518 2.125760 6 6 0 0.265298 0.974818 -1.206170 7 1 0 1.324591 0.811335 -1.278029 8 1 0 -0.187169 1.302518 -2.125760 9 6 0 0.265298 -1.414912 0.000000 10 1 0 1.263797 -1.815479 0.000000 11 6 0 -0.265298 -0.974818 -1.206170 12 1 0 -1.324591 -0.811335 -1.278029 13 1 0 0.187169 -1.302518 -2.125760 14 6 0 -0.265298 -0.974818 1.206170 15 1 0 -1.324591 -0.811335 1.278029 16 1 0 0.187169 -1.302518 2.125760 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907149 4.0334118 2.4715447 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7565556209 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 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= 7.37D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bl2011\3Y PHYS COMLAB\Cope\freq+opt_chairts_guess1_bchl_run2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000075 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. 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) = -231.619322473 A.U. after 7 cycles NFock= 7 Conv=0.75D-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 -0.000003920 0.000017380 0.000000000 2 1 -0.000000006 -0.000000091 0.000000000 3 6 0.000001684 0.000004713 -0.000002131 4 1 -0.000000205 0.000002613 0.000001530 5 1 -0.000000665 0.000001292 -0.000000062 6 6 0.000001684 0.000004713 0.000002131 7 1 -0.000000205 0.000002613 -0.000001530 8 1 -0.000000665 0.000001292 0.000000062 9 6 0.000003920 -0.000017380 0.000000000 10 1 0.000000006 0.000000091 0.000000000 11 6 -0.000001684 -0.000004713 0.000002131 12 1 0.000000205 -0.000002613 -0.000001530 13 1 0.000000665 -0.000001292 0.000000062 14 6 -0.000001684 -0.000004713 -0.000002131 15 1 0.000000205 -0.000002613 0.000001530 16 1 0.000000665 -0.000001292 -0.000000062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017380 RMS 0.000004079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016969 RMS 0.000003063 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 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.07219 0.00403 0.01065 0.01563 0.01692 Eigenvalues --- 0.02026 0.02676 0.02794 0.03799 0.03876 Eigenvalues --- 0.04563 0.04725 0.05333 0.05536 0.05742 Eigenvalues --- 0.06540 0.06576 0.06593 0.06597 0.06882 Eigenvalues --- 0.08172 0.08413 0.10031 0.11408 0.13964 Eigenvalues --- 0.15262 0.16113 0.17219 0.35994 0.38855 Eigenvalues --- 0.38930 0.39084 0.39132 0.39274 0.39289 Eigenvalues --- 0.39704 0.39819 0.39869 0.39881 0.48115 Eigenvalues --- 0.50955 0.55706 Eigenvectors required to have negative eigenvalues: R9 R6 R12 R2 R11 1 -0.57663 0.57663 -0.13738 -0.13738 0.13738 R3 D36 D11 D42 D5 1 0.13738 0.09766 0.09766 0.09766 0.09766 RFO step: Lambda0=0.000000000D+00 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005245 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.54D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R2 2.62533 0.00000 0.00000 0.00000 0.00000 2.62534 R3 2.62533 0.00000 0.00000 0.00000 0.00000 2.62534 R4 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R5 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R6 3.81828 -0.00002 0.00000 -0.00022 -0.00022 3.81806 R7 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R8 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R9 3.81828 -0.00002 0.00000 -0.00022 -0.00022 3.81806 R10 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R11 2.62533 0.00000 0.00000 0.00000 0.00000 2.62534 R12 2.62533 0.00000 0.00000 0.00000 0.00000 2.62534 R13 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R14 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R15 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R16 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 A1 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 A2 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 A3 2.10315 0.00000 0.00000 -0.00001 -0.00001 2.10314 A4 2.07476 0.00000 0.00000 -0.00001 -0.00001 2.07474 A5 2.07707 0.00000 0.00000 0.00000 0.00000 2.07707 A6 1.77764 0.00000 0.00000 -0.00002 -0.00002 1.77762 A7 1.98651 0.00000 0.00000 0.00001 0.00001 1.98651 A8 1.68313 0.00000 0.00000 0.00004 0.00004 1.68317 A9 1.75528 0.00000 0.00000 0.00000 0.00000 1.75528 A10 2.07476 0.00000 0.00000 -0.00001 -0.00001 2.07474 A11 2.07707 0.00000 0.00000 0.00000 0.00000 2.07707 A12 1.77764 0.00000 0.00000 -0.00002 -0.00002 1.77762 A13 1.98651 0.00000 0.00000 0.00001 0.00001 1.98651 A14 1.68313 0.00000 0.00000 0.00004 0.00004 1.68317 A15 1.75528 0.00000 0.00000 0.00000 0.00000 1.75528 A16 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 A17 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 A18 2.10315 0.00000 0.00000 -0.00001 -0.00001 2.10314 A19 1.77764 0.00000 0.00000 -0.00002 -0.00002 1.77762 A20 1.68313 0.00000 0.00000 0.00004 0.00004 1.68317 A21 1.75528 0.00000 0.00000 0.00000 0.00000 1.75528 A22 2.07476 0.00000 0.00000 -0.00001 -0.00001 2.07474 A23 2.07707 0.00000 0.00000 0.00000 0.00000 2.07707 A24 1.98651 0.00000 0.00000 0.00001 0.00001 1.98651 A25 1.77764 0.00000 0.00000 -0.00002 -0.00002 1.77762 A26 1.68313 0.00000 0.00000 0.00004 0.00004 1.68317 A27 1.75528 0.00000 0.00000 0.00000 0.00000 1.75528 A28 2.07476 0.00000 0.00000 -0.00001 -0.00001 2.07474 A29 2.07707 0.00000 0.00000 0.00000 0.00000 2.07707 A30 1.98651 0.00000 0.00000 0.00001 0.00001 1.98651 D1 -2.87103 0.00000 0.00000 -0.00001 -0.00001 -2.87104 D2 -0.31555 0.00000 0.00000 -0.00002 -0.00002 -0.31557 D3 1.59227 0.00000 0.00000 -0.00003 -0.00003 1.59224 D4 0.62505 0.00000 0.00000 -0.00002 -0.00002 0.62503 D5 -3.10266 0.00000 0.00000 -0.00003 -0.00003 -3.10269 D6 -1.19484 0.00000 0.00000 -0.00005 -0.00005 -1.19489 D7 2.87103 0.00000 0.00000 0.00001 0.00001 2.87104 D8 0.31555 0.00000 0.00000 0.00002 0.00002 0.31557 D9 -1.59227 0.00000 0.00000 0.00003 0.00003 -1.59224 D10 -0.62505 0.00000 0.00000 0.00002 0.00002 -0.62503 D11 3.10266 0.00000 0.00000 0.00003 0.00003 3.10269 D12 1.19484 0.00000 0.00000 0.00005 0.00005 1.19489 D13 0.95948 0.00000 0.00000 0.00003 0.00003 0.95950 D14 -1.15843 0.00000 0.00000 0.00004 0.00004 -1.15839 D15 3.10451 0.00000 0.00000 0.00002 0.00002 3.10454 D16 -1.15843 0.00000 0.00000 0.00004 0.00004 -1.15839 D17 3.00686 0.00000 0.00000 0.00004 0.00004 3.00690 D18 0.98661 0.00000 0.00000 0.00003 0.00003 0.98664 D19 3.10451 0.00000 0.00000 0.00002 0.00002 3.10454 D20 0.98661 0.00000 0.00000 0.00003 0.00003 0.98664 D21 -1.03363 0.00000 0.00000 0.00001 0.00001 -1.03362 D22 -0.95948 0.00000 0.00000 -0.00003 -0.00003 -0.95950 D23 1.15843 0.00000 0.00000 -0.00004 -0.00004 1.15839 D24 -3.10451 0.00000 0.00000 -0.00002 -0.00002 -3.10454 D25 1.15843 0.00000 0.00000 -0.00004 -0.00004 1.15839 D26 -3.00686 0.00000 0.00000 -0.00004 -0.00004 -3.00690 D27 -0.98661 0.00000 0.00000 -0.00003 -0.00003 -0.98664 D28 -3.10451 0.00000 0.00000 -0.00002 -0.00002 -3.10454 D29 -0.98661 0.00000 0.00000 -0.00003 -0.00003 -0.98664 D30 1.03363 0.00000 0.00000 -0.00001 -0.00001 1.03362 D31 -1.59227 0.00000 0.00000 0.00003 0.00003 -1.59224 D32 2.87103 0.00000 0.00000 0.00001 0.00001 2.87104 D33 0.31555 0.00000 0.00000 0.00002 0.00002 0.31557 D34 1.19484 0.00000 0.00000 0.00005 0.00005 1.19489 D35 -0.62505 0.00000 0.00000 0.00002 0.00002 -0.62503 D36 3.10266 0.00000 0.00000 0.00003 0.00003 3.10269 D37 1.59227 0.00000 0.00000 -0.00003 -0.00003 1.59224 D38 -2.87103 0.00000 0.00000 -0.00001 -0.00001 -2.87104 D39 -0.31555 0.00000 0.00000 -0.00002 -0.00002 -0.31557 D40 -1.19484 0.00000 0.00000 -0.00005 -0.00005 -1.19489 D41 0.62505 0.00000 0.00000 -0.00002 -0.00002 0.62503 D42 -3.10266 0.00000 0.00000 -0.00003 -0.00003 -3.10269 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000171 0.001800 YES RMS Displacement 0.000052 0.001200 YES Predicted change in Energy=-4.432919D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0742 -DE/DX = 0.0 ! ! R5 R(3,5) 1.076 -DE/DX = 0.0 ! ! R6 R(3,14) 2.0205 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R8 R(6,8) 1.076 -DE/DX = 0.0 ! ! R9 R(6,11) 2.0205 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R12 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0742 -DE/DX = 0.0 ! ! R14 R(11,13) 1.076 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R16 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.191 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.191 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5018 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.8748 -DE/DX = 0.0 ! ! A5 A(1,3,5) 119.0076 -DE/DX = 0.0 ! ! A6 A(1,3,14) 101.8512 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8185 -DE/DX = 0.0 ! ! A8 A(4,3,14) 96.4365 -DE/DX = 0.0 ! ! A9 A(5,3,14) 100.5702 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.8748 -DE/DX = 0.0 ! ! A11 A(1,6,8) 119.0076 -DE/DX = 0.0 ! ! A12 A(1,6,11) 101.8512 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8185 -DE/DX = 0.0 ! ! A14 A(7,6,11) 96.4365 -DE/DX = 0.0 ! ! A15 A(8,6,11) 100.5702 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.191 -DE/DX = 0.0 ! ! A17 A(10,9,14) 118.191 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.5018 -DE/DX = 0.0 ! ! A19 A(6,11,9) 101.8512 -DE/DX = 0.0 ! ! A20 A(6,11,12) 96.4365 -DE/DX = 0.0 ! ! A21 A(6,11,13) 100.5702 -DE/DX = 0.0 ! ! A22 A(9,11,12) 118.8748 -DE/DX = 0.0 ! ! A23 A(9,11,13) 119.0076 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.8185 -DE/DX = 0.0 ! ! A25 A(3,14,9) 101.8512 -DE/DX = 0.0 ! ! A26 A(3,14,15) 96.4365 -DE/DX = 0.0 ! ! A27 A(3,14,16) 100.5702 -DE/DX = 0.0 ! ! A28 A(9,14,15) 118.8748 -DE/DX = 0.0 ! ! A29 A(9,14,16) 119.0076 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8185 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -164.4978 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -18.0795 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) 91.2303 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 35.8127 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -177.7691 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) -68.4592 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 164.4978 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 18.0795 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -91.2303 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -35.8127 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 177.7691 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) 68.4592 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) 54.9739 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) -66.3729 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) 177.8756 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) -66.3729 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) 172.2802 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) 56.5287 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) 177.8756 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) 56.5287 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) -59.2228 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) -54.9739 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) 66.3729 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) -177.8756 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) 66.3729 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) -172.2802 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) -56.5287 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) -177.8756 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) -56.5287 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) 59.2228 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) -91.2303 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 164.4978 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 18.0795 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) 68.4592 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) -35.8127 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) 177.7691 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) 91.2303 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -164.4978 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -18.0795 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) -68.4592 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) 35.8127 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) -177.7691 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.269852 -1.414051 0.000000 2 1 0 -1.269636 -1.811401 0.000000 3 6 0 0.262158 -0.975667 -1.206170 4 1 0 1.321971 -0.815595 -1.278029 5 1 0 -0.191362 -1.301908 -2.125760 6 6 0 0.262158 -0.975667 1.206170 7 1 0 1.321971 -0.815595 1.278029 8 1 0 -0.191362 -1.301908 2.125760 9 6 0 0.269852 1.414051 0.000000 10 1 0 1.269636 1.811401 0.000000 11 6 0 -0.262158 0.975667 1.206170 12 1 0 -1.321971 0.815595 1.278029 13 1 0 0.191362 1.301908 2.125760 14 6 0 -0.262158 0.975667 -1.206170 15 1 0 -1.321971 0.815595 -1.278029 16 1 0 0.191362 1.301908 -2.125760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075850 0.000000 3 C 1.389266 2.121247 0.000000 4 H 2.127301 3.056372 1.074240 0.000000 5 H 2.130162 2.437440 1.075992 1.801479 0.000000 6 C 1.389266 2.121247 2.412340 2.705563 3.378442 7 H 2.127301 3.056372 2.705563 2.556057 3.756655 8 H 2.130162 2.437440 3.378442 3.756655 4.251520 9 C 2.879138 3.574012 2.676875 2.776983 3.479656 10 H 3.574012 4.424092 3.199626 2.921850 4.043026 11 C 2.676875 3.199626 3.146744 3.448091 4.036598 12 H 2.776983 2.921850 3.448091 4.023015 4.165078 13 H 3.479656 4.043026 4.036598 4.165078 5.000176 14 C 2.676875 3.199626 2.020548 2.392332 2.457236 15 H 2.776983 2.921850 2.392332 3.106641 2.545731 16 H 3.479656 4.043026 2.457236 2.545731 2.631794 6 7 8 9 10 6 C 0.000000 7 H 1.074240 0.000000 8 H 1.075992 1.801479 0.000000 9 C 2.676875 2.776983 3.479656 0.000000 10 H 3.199626 2.921850 4.043026 1.075850 0.000000 11 C 2.020548 2.392332 2.457236 1.389266 2.121247 12 H 2.392332 3.106641 2.545731 2.127301 3.056372 13 H 2.457236 2.545731 2.631794 2.130162 2.437440 14 C 3.146744 3.448091 4.036598 1.389266 2.121247 15 H 3.448091 4.023015 4.165078 2.127301 3.056372 16 H 4.036598 4.165078 5.000176 2.130162 2.437440 11 12 13 14 15 11 C 0.000000 12 H 1.074240 0.000000 13 H 1.075992 1.801479 0.000000 14 C 2.412340 2.705563 3.378442 0.000000 15 H 2.705563 2.556057 3.756655 1.074240 0.000000 16 H 3.378442 3.756655 4.251520 1.075992 1.801479 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.265298 1.414912 0.000000 2 1 0 -1.263797 1.815479 0.000000 3 6 0 0.265298 0.974818 1.206170 4 1 0 1.324591 0.811335 1.278029 5 1 0 -0.187169 1.302518 2.125760 6 6 0 0.265298 0.974818 -1.206170 7 1 0 1.324591 0.811335 -1.278029 8 1 0 -0.187169 1.302518 -2.125760 9 6 0 0.265298 -1.414912 0.000000 10 1 0 1.263797 -1.815479 0.000000 11 6 0 -0.265298 -0.974818 -1.206170 12 1 0 -1.324591 -0.811335 -1.278029 13 1 0 0.187169 -1.302518 -2.125760 14 6 0 -0.265298 -0.974818 1.206170 15 1 0 -1.324591 -0.811335 1.278029 16 1 0 0.187169 -1.302518 2.125760 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907149 4.0334118 2.4715447 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (BG) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (BG) (AG) (AG) (BU) (AU) (BU) (AG) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (BG) (AG) (BU) (AU) (AG) (AU) (BU) (BU) (AG) (BG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10053 -1.03226 -0.95521 -0.87203 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65470 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50792 -0.50753 -0.50299 Alpha occ. eigenvalues -- -0.47901 -0.33709 -0.28107 Alpha virt. eigenvalues -- 0.14415 0.20674 0.28002 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34109 0.37756 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38823 0.41867 0.53028 0.53982 Alpha virt. eigenvalues -- 0.57310 0.57356 0.88001 0.88841 0.89369 Alpha virt. eigenvalues -- 0.93601 0.97945 0.98264 1.06958 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09165 1.12132 1.14693 1.20025 Alpha virt. eigenvalues -- 1.26120 1.28951 1.29576 1.31544 1.33177 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40629 1.41955 1.43379 Alpha virt. eigenvalues -- 1.45972 1.48854 1.61265 1.62737 1.67683 Alpha virt. eigenvalues -- 1.77718 1.95835 2.00055 2.28241 2.30802 Alpha virt. eigenvalues -- 2.75407 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303715 0.407689 0.438450 -0.049730 -0.044483 0.438450 2 H 0.407689 0.468730 -0.042377 0.002274 -0.002378 -0.042377 3 C 0.438450 -0.042377 5.373082 0.397081 0.387643 -0.112850 4 H -0.049730 0.002274 0.397081 0.474392 -0.024078 0.000554 5 H -0.044483 -0.002378 0.387643 -0.024078 0.471764 0.003386 6 C 0.438450 -0.042377 -0.112850 0.000554 0.003386 5.373082 7 H -0.049730 0.002274 0.000554 0.001855 -0.000042 0.397081 8 H -0.044483 -0.002378 0.003386 -0.000042 -0.000062 0.387643 9 C -0.052640 0.000010 -0.055790 -0.006385 0.001083 -0.055790 10 H 0.000010 0.000004 0.000217 0.000397 -0.000016 0.000217 11 C -0.055790 0.000217 -0.018450 0.000460 0.000187 0.093329 12 H -0.006385 0.000397 0.000460 -0.000005 -0.000011 -0.020996 13 H 0.001083 -0.000016 0.000187 -0.000011 0.000000 -0.010547 14 C -0.055790 0.000217 0.093329 -0.020996 -0.010547 -0.018450 15 H -0.006385 0.000397 -0.020996 0.000959 -0.000563 0.000460 16 H 0.001083 -0.000016 -0.010547 -0.000563 -0.000292 0.000187 7 8 9 10 11 12 1 C -0.049730 -0.044483 -0.052640 0.000010 -0.055790 -0.006385 2 H 0.002274 -0.002378 0.000010 0.000004 0.000217 0.000397 3 C 0.000554 0.003386 -0.055790 0.000217 -0.018450 0.000460 4 H 0.001855 -0.000042 -0.006385 0.000397 0.000460 -0.000005 5 H -0.000042 -0.000062 0.001083 -0.000016 0.000187 -0.000011 6 C 0.397081 0.387643 -0.055790 0.000217 0.093329 -0.020996 7 H 0.474392 -0.024078 -0.006385 0.000397 -0.020996 0.000959 8 H -0.024078 0.471764 0.001083 -0.000016 -0.010547 -0.000563 9 C -0.006385 0.001083 5.303715 0.407689 0.438450 -0.049730 10 H 0.000397 -0.000016 0.407689 0.468730 -0.042377 0.002274 11 C -0.020996 -0.010547 0.438450 -0.042377 5.373082 0.397081 12 H 0.000959 -0.000563 -0.049730 0.002274 0.397081 0.474392 13 H -0.000563 -0.000292 -0.044483 -0.002378 0.387643 -0.024078 14 C 0.000460 0.000187 0.438450 -0.042377 -0.112850 0.000554 15 H -0.000005 -0.000011 -0.049730 0.002274 0.000554 0.001855 16 H -0.000011 0.000000 -0.044483 -0.002378 0.003386 -0.000042 13 14 15 16 1 C 0.001083 -0.055790 -0.006385 0.001083 2 H -0.000016 0.000217 0.000397 -0.000016 3 C 0.000187 0.093329 -0.020996 -0.010547 4 H -0.000011 -0.020996 0.000959 -0.000563 5 H 0.000000 -0.010547 -0.000563 -0.000292 6 C -0.010547 -0.018450 0.000460 0.000187 7 H -0.000563 0.000460 -0.000005 -0.000011 8 H -0.000292 0.000187 -0.000011 0.000000 9 C -0.044483 0.438450 -0.049730 -0.044483 10 H -0.002378 -0.042377 0.002274 -0.002378 11 C 0.387643 -0.112850 0.000554 0.003386 12 H -0.024078 0.000554 0.001855 -0.000042 13 H 0.471764 0.003386 -0.000042 -0.000062 14 C 0.003386 5.373082 0.397081 0.387643 15 H -0.000042 0.397081 0.474392 -0.024078 16 H -0.000062 0.387643 -0.024078 0.471764 Mulliken charges: 1 1 C -0.225064 2 H 0.207333 3 C -0.433380 4 H 0.223836 5 H 0.218409 6 C -0.433380 7 H 0.223836 8 H 0.218409 9 C -0.225064 10 H 0.207333 11 C -0.433380 12 H 0.223836 13 H 0.218409 14 C -0.433380 15 H 0.223836 16 H 0.218409 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017731 3 C 0.008865 6 C 0.008865 9 C -0.017731 11 C 0.008865 14 C 0.008865 Electronic spatial extent (au): = 569.9043 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.9124 YY= -44.3384 ZZ= -35.6421 XY= -2.0906 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0519 YY= -5.3741 ZZ= 3.3223 XY= -2.0906 XZ= 0.0000 YZ= 0.0000 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= -86.6098 YYYY= -404.1811 ZZZZ= -308.2192 XXXY= -3.8277 XXXZ= 0.0000 YYYX= -14.8457 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -73.6559 XXZZ= -68.8985 YYZZ= -111.4113 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -4.3978 N-N= 2.317565556209D+02 E-N=-1.001853842538D+03 KE= 2.312266097494D+02 Symmetry AG KE= 7.470573306966D+01 Symmetry BG KE= 3.950866169541D+01 Symmetry AU KE= 4.131918112089D+01 Symmetry BU KE= 7.569303386340D+01 1|1| IMPERIAL COLLEGE-CHWS-LAP70|FTS|RHF|3-21G|C6H10|BL2011|16-Mar-201 4|0||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity||Title Card Required||0,1|C,-0.2698521977,-1.4140505297,0.|H,-1.2696356204,-1 .8114007267,0.|C,0.2621579086,-0.9756673998,-1.2061701106|H,1.32197145 72,-0.8155954253,-1.2780286311|H,-0.1913619825,-1.3019081915,-2.125759 9462|C,0.2621579086,-0.9756673998,1.2061701106|H,1.3219714572,-0.81559 54253,1.2780286311|H,-0.1913619825,-1.3019081915,2.1257599462|C,0.2698 521977,1.4140505297,0.|H,1.2696356204,1.8114007267,0.|C,-0.2621579086, 0.9756673998,1.2061701106|H,-1.3219714572,0.8155954253,1.2780286311|H, 0.1913619825,1.3019081915,2.1257599462|C,-0.2621579086,0.9756673998,-1 .2061701106|H,-1.3219714572,0.8155954253,-1.2780286311|H,0.1913619825, 1.3019081915,-2.1257599462||Version=EM64W-G09RevD.01|State=1-AG|HF=-23 1.6193225|RMSD=7.463e-009|RMSF=4.079e-006|Dipole=0.,0.,0.|Quadrupole=1 .5354689,-4.0054855,2.4700166,1.5365295,0.,0.|PG=C02H [SGH(C2H2),X(C4H 8)]||@ SUCCESS-- IF YOU HAVE TRIED TO DO SOMETHING AND FAILED YOU ARE BETTER OFF THAN IF YOU HAD TRIED TO DO NOTHING AND SUCCEEDED. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 1 minutes 31.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 16 19:59:46 2014. 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: "\\ic.ac.uk\homes\bl2011\3Y PHYS COMLAB\Cope\freq+opt_chairts_guess1_bchl_run2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.2698521977,-1.4140505297,0. H,0,-1.2696356204,-1.8114007267,0. C,0,0.2621579086,-0.9756673998,-1.2061701106 H,0,1.3219714572,-0.8155954253,-1.2780286311 H,0,-0.1913619825,-1.3019081915,-2.1257599462 C,0,0.2621579086,-0.9756673998,1.2061701106 H,0,1.3219714572,-0.8155954253,1.2780286311 H,0,-0.1913619825,-1.3019081915,2.1257599462 C,0,0.2698521977,1.4140505297,0. H,0,1.2696356204,1.8114007267,0. C,0,-0.2621579086,0.9756673998,1.2061701106 H,0,-1.3219714572,0.8155954253,1.2780286311 H,0,0.1913619825,1.3019081915,2.1257599462 C,0,-0.2621579086,0.9756673998,-1.2061701106 H,0,-1.3219714572,0.8155954253,-1.2780286311 H,0,0.1913619825,1.3019081915,-2.1257599462 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.076 calculate D2E/DX2 analytically ! ! R6 R(3,14) 2.0205 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R9 R(6,11) 2.0205 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0742 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.076 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.191 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.191 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.5018 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.8748 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 119.0076 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 101.8512 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.8185 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 96.4365 calculate D2E/DX2 analytically ! ! A9 A(5,3,14) 100.5702 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 118.8748 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 119.0076 calculate D2E/DX2 analytically ! ! A12 A(1,6,11) 101.8512 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8185 calculate D2E/DX2 analytically ! ! A14 A(7,6,11) 96.4365 calculate D2E/DX2 analytically ! ! A15 A(8,6,11) 100.5702 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 118.191 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 118.191 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 120.5018 calculate D2E/DX2 analytically ! ! A19 A(6,11,9) 101.8512 calculate D2E/DX2 analytically ! ! A20 A(6,11,12) 96.4365 calculate D2E/DX2 analytically ! ! A21 A(6,11,13) 100.5702 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 118.8748 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 119.0076 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.8185 calculate D2E/DX2 analytically ! ! A25 A(3,14,9) 101.8512 calculate D2E/DX2 analytically ! ! A26 A(3,14,15) 96.4365 calculate D2E/DX2 analytically ! ! A27 A(3,14,16) 100.5702 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 118.8748 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 119.0076 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8185 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -164.4978 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -18.0795 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) 91.2303 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 35.8127 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -177.7691 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) -68.4592 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 164.4978 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 18.0795 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -91.2303 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) -35.8127 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) 177.7691 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,11) 68.4592 calculate D2E/DX2 analytically ! ! D13 D(1,3,14,9) 54.9739 calculate D2E/DX2 analytically ! ! D14 D(1,3,14,15) -66.3729 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,16) 177.8756 calculate D2E/DX2 analytically ! ! D16 D(4,3,14,9) -66.3729 calculate D2E/DX2 analytically ! ! D17 D(4,3,14,15) 172.2802 calculate D2E/DX2 analytically ! ! D18 D(4,3,14,16) 56.5287 calculate D2E/DX2 analytically ! ! D19 D(5,3,14,9) 177.8756 calculate D2E/DX2 analytically ! ! D20 D(5,3,14,15) 56.5287 calculate D2E/DX2 analytically ! ! D21 D(5,3,14,16) -59.2228 calculate D2E/DX2 analytically ! ! D22 D(1,6,11,9) -54.9739 calculate D2E/DX2 analytically ! ! D23 D(1,6,11,12) 66.3729 calculate D2E/DX2 analytically ! ! D24 D(1,6,11,13) -177.8756 calculate D2E/DX2 analytically ! ! D25 D(7,6,11,9) 66.3729 calculate D2E/DX2 analytically ! ! D26 D(7,6,11,12) -172.2802 calculate D2E/DX2 analytically ! ! D27 D(7,6,11,13) -56.5287 calculate D2E/DX2 analytically ! ! D28 D(8,6,11,9) -177.8756 calculate D2E/DX2 analytically ! ! D29 D(8,6,11,12) -56.5287 calculate D2E/DX2 analytically ! ! D30 D(8,6,11,13) 59.2228 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,6) -91.2303 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) 164.4978 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) 18.0795 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,6) 68.4592 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) -35.8127 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) 177.7691 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,3) 91.2303 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) -164.4978 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) -18.0795 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,3) -68.4592 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) 35.8127 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) -177.7691 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.269852 -1.414051 0.000000 2 1 0 -1.269636 -1.811401 0.000000 3 6 0 0.262158 -0.975667 -1.206170 4 1 0 1.321971 -0.815595 -1.278029 5 1 0 -0.191362 -1.301908 -2.125760 6 6 0 0.262158 -0.975667 1.206170 7 1 0 1.321971 -0.815595 1.278029 8 1 0 -0.191362 -1.301908 2.125760 9 6 0 0.269852 1.414051 0.000000 10 1 0 1.269636 1.811401 0.000000 11 6 0 -0.262158 0.975667 1.206170 12 1 0 -1.321971 0.815595 1.278029 13 1 0 0.191362 1.301908 2.125760 14 6 0 -0.262158 0.975667 -1.206170 15 1 0 -1.321971 0.815595 -1.278029 16 1 0 0.191362 1.301908 -2.125760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075850 0.000000 3 C 1.389266 2.121247 0.000000 4 H 2.127301 3.056372 1.074240 0.000000 5 H 2.130162 2.437440 1.075992 1.801479 0.000000 6 C 1.389266 2.121247 2.412340 2.705563 3.378442 7 H 2.127301 3.056372 2.705563 2.556057 3.756655 8 H 2.130162 2.437440 3.378442 3.756655 4.251520 9 C 2.879138 3.574012 2.676875 2.776983 3.479656 10 H 3.574012 4.424092 3.199626 2.921850 4.043026 11 C 2.676875 3.199626 3.146744 3.448091 4.036598 12 H 2.776983 2.921850 3.448091 4.023015 4.165078 13 H 3.479656 4.043026 4.036598 4.165078 5.000176 14 C 2.676875 3.199626 2.020548 2.392332 2.457236 15 H 2.776983 2.921850 2.392332 3.106641 2.545731 16 H 3.479656 4.043026 2.457236 2.545731 2.631794 6 7 8 9 10 6 C 0.000000 7 H 1.074240 0.000000 8 H 1.075992 1.801479 0.000000 9 C 2.676875 2.776983 3.479656 0.000000 10 H 3.199626 2.921850 4.043026 1.075850 0.000000 11 C 2.020548 2.392332 2.457236 1.389266 2.121247 12 H 2.392332 3.106641 2.545731 2.127301 3.056372 13 H 2.457236 2.545731 2.631794 2.130162 2.437440 14 C 3.146744 3.448091 4.036598 1.389266 2.121247 15 H 3.448091 4.023015 4.165078 2.127301 3.056372 16 H 4.036598 4.165078 5.000176 2.130162 2.437440 11 12 13 14 15 11 C 0.000000 12 H 1.074240 0.000000 13 H 1.075992 1.801479 0.000000 14 C 2.412340 2.705563 3.378442 0.000000 15 H 2.705563 2.556057 3.756655 1.074240 0.000000 16 H 3.378442 3.756655 4.251520 1.075992 1.801479 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.265298 1.414912 0.000000 2 1 0 -1.263797 1.815479 0.000000 3 6 0 0.265298 0.974818 1.206170 4 1 0 1.324591 0.811335 1.278029 5 1 0 -0.187169 1.302518 2.125760 6 6 0 0.265298 0.974818 -1.206170 7 1 0 1.324591 0.811335 -1.278029 8 1 0 -0.187169 1.302518 -2.125760 9 6 0 0.265298 -1.414912 0.000000 10 1 0 1.263797 -1.815479 0.000000 11 6 0 -0.265298 -0.974818 -1.206170 12 1 0 -1.324591 -0.811335 -1.278029 13 1 0 0.187169 -1.302518 -2.125760 14 6 0 -0.265298 -0.974818 1.206170 15 1 0 -1.324591 -0.811335 1.278029 16 1 0 0.187169 -1.302518 2.125760 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907149 4.0334118 2.4715447 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7565556209 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 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= 7.37D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bl2011\3Y PHYS COMLAB\Cope\freq+opt_chairts_guess1_bchl_run2.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 (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (BG) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (BG) (AG) (AG) (BU) (AU) (BU) (AG) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (BG) (AG) (BU) (AU) (AG) (AU) (BU) (BU) (AG) (BG) Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. 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) = -231.619322473 A.U. after 1 cycles NFock= 1 Conv=0.13D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in symmetry-blocked form, NReq=4826247. 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= 2.73D+01 3.50D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.62D-01 1.61D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 7.01D-03 2.67D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.06D-04 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.65D-08 6.66D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.03D-10 5.47D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 4.72D-12 6.78D-07. 1 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 8.07D-14 1.09D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 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= 1.45D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=4826615. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. Will reuse 3 saved solutions. 15 vectors produced by pass 0 Test12= 6.52D-15 5.56D-09 XBig12= 6.97D-02 1.25D-01. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 6.52D-15 5.56D-09 XBig12= 6.38D-03 3.91D-02. 15 vectors produced by pass 2 Test12= 6.52D-15 5.56D-09 XBig12= 1.73D-04 2.98D-03. 15 vectors produced by pass 3 Test12= 6.52D-15 5.56D-09 XBig12= 1.56D-06 1.94D-04. 15 vectors produced by pass 4 Test12= 6.52D-15 5.56D-09 XBig12= 2.04D-08 2.48D-05. 15 vectors produced by pass 5 Test12= 6.52D-15 5.56D-09 XBig12= 2.47D-10 2.61D-06. 15 vectors produced by pass 6 Test12= 6.52D-15 5.56D-09 XBig12= 2.81D-12 3.79D-07. 6 vectors produced by pass 7 Test12= 6.52D-15 5.56D-09 XBig12= 1.94D-14 2.53D-08. InvSVY: IOpt=1 It= 1 EMax= 1.67D-15 Solved reduced A of dimension 111 with 15 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 (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (BG) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (BG) (AG) (AG) (BU) (AU) (BU) (AG) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (BG) (AG) (BU) (AU) (AG) (AU) (BU) (BU) (AG) (BG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10053 -1.03226 -0.95521 -0.87203 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65470 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50792 -0.50753 -0.50299 Alpha occ. eigenvalues -- -0.47901 -0.33709 -0.28107 Alpha virt. eigenvalues -- 0.14415 0.20674 0.28002 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34109 0.37756 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38823 0.41867 0.53028 0.53982 Alpha virt. eigenvalues -- 0.57310 0.57356 0.88001 0.88841 0.89369 Alpha virt. eigenvalues -- 0.93601 0.97945 0.98264 1.06958 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09165 1.12132 1.14693 1.20025 Alpha virt. eigenvalues -- 1.26120 1.28951 1.29576 1.31544 1.33177 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40629 1.41955 1.43379 Alpha virt. eigenvalues -- 1.45972 1.48854 1.61265 1.62737 1.67683 Alpha virt. eigenvalues -- 1.77718 1.95835 2.00055 2.28241 2.30802 Alpha virt. eigenvalues -- 2.75407 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303715 0.407689 0.438450 -0.049730 -0.044483 0.438450 2 H 0.407689 0.468730 -0.042377 0.002274 -0.002378 -0.042377 3 C 0.438450 -0.042377 5.373082 0.397081 0.387643 -0.112850 4 H -0.049730 0.002274 0.397081 0.474392 -0.024078 0.000554 5 H -0.044483 -0.002378 0.387643 -0.024078 0.471764 0.003386 6 C 0.438450 -0.042377 -0.112850 0.000554 0.003386 5.373082 7 H -0.049730 0.002274 0.000554 0.001855 -0.000042 0.397081 8 H -0.044483 -0.002378 0.003386 -0.000042 -0.000062 0.387643 9 C -0.052640 0.000010 -0.055790 -0.006385 0.001083 -0.055790 10 H 0.000010 0.000004 0.000217 0.000397 -0.000016 0.000217 11 C -0.055790 0.000217 -0.018450 0.000460 0.000187 0.093329 12 H -0.006385 0.000397 0.000460 -0.000005 -0.000011 -0.020996 13 H 0.001083 -0.000016 0.000187 -0.000011 0.000000 -0.010547 14 C -0.055790 0.000217 0.093329 -0.020996 -0.010547 -0.018450 15 H -0.006385 0.000397 -0.020996 0.000959 -0.000563 0.000460 16 H 0.001083 -0.000016 -0.010547 -0.000563 -0.000292 0.000187 7 8 9 10 11 12 1 C -0.049730 -0.044483 -0.052640 0.000010 -0.055790 -0.006385 2 H 0.002274 -0.002378 0.000010 0.000004 0.000217 0.000397 3 C 0.000554 0.003386 -0.055790 0.000217 -0.018450 0.000460 4 H 0.001855 -0.000042 -0.006385 0.000397 0.000460 -0.000005 5 H -0.000042 -0.000062 0.001083 -0.000016 0.000187 -0.000011 6 C 0.397081 0.387643 -0.055790 0.000217 0.093329 -0.020996 7 H 0.474392 -0.024078 -0.006385 0.000397 -0.020996 0.000959 8 H -0.024078 0.471764 0.001083 -0.000016 -0.010547 -0.000563 9 C -0.006385 0.001083 5.303715 0.407689 0.438450 -0.049730 10 H 0.000397 -0.000016 0.407689 0.468730 -0.042377 0.002274 11 C -0.020996 -0.010547 0.438450 -0.042377 5.373082 0.397081 12 H 0.000959 -0.000563 -0.049730 0.002274 0.397081 0.474392 13 H -0.000563 -0.000292 -0.044483 -0.002378 0.387643 -0.024078 14 C 0.000460 0.000187 0.438450 -0.042377 -0.112850 0.000554 15 H -0.000005 -0.000011 -0.049730 0.002274 0.000554 0.001855 16 H -0.000011 0.000000 -0.044483 -0.002378 0.003386 -0.000042 13 14 15 16 1 C 0.001083 -0.055790 -0.006385 0.001083 2 H -0.000016 0.000217 0.000397 -0.000016 3 C 0.000187 0.093329 -0.020996 -0.010547 4 H -0.000011 -0.020996 0.000959 -0.000563 5 H 0.000000 -0.010547 -0.000563 -0.000292 6 C -0.010547 -0.018450 0.000460 0.000187 7 H -0.000563 0.000460 -0.000005 -0.000011 8 H -0.000292 0.000187 -0.000011 0.000000 9 C -0.044483 0.438450 -0.049730 -0.044483 10 H -0.002378 -0.042377 0.002274 -0.002378 11 C 0.387643 -0.112850 0.000554 0.003386 12 H -0.024078 0.000554 0.001855 -0.000042 13 H 0.471764 0.003386 -0.000042 -0.000062 14 C 0.003386 5.373082 0.397081 0.387643 15 H -0.000042 0.397081 0.474392 -0.024078 16 H -0.000062 0.387643 -0.024078 0.471764 Mulliken charges: 1 1 C -0.225064 2 H 0.207333 3 C -0.433380 4 H 0.223836 5 H 0.218409 6 C -0.433380 7 H 0.223836 8 H 0.218409 9 C -0.225064 10 H 0.207333 11 C -0.433380 12 H 0.223836 13 H 0.218409 14 C -0.433380 15 H 0.223836 16 H 0.218409 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017731 3 C 0.008865 6 C 0.008865 9 C -0.017731 11 C 0.008865 14 C 0.008865 APT charges: 1 1 C -0.212432 2 H 0.027449 3 C 0.084202 4 H -0.009721 5 H 0.018011 6 C 0.084202 7 H -0.009721 8 H 0.018011 9 C -0.212432 10 H 0.027449 11 C 0.084202 12 H -0.009721 13 H 0.018011 14 C 0.084202 15 H -0.009721 16 H 0.018011 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.184983 3 C 0.092492 6 C 0.092492 9 C -0.184983 11 C 0.092492 14 C 0.092492 Electronic spatial extent (au): = 569.9043 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.9124 YY= -44.3384 ZZ= -35.6421 XY= -2.0906 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0519 YY= -5.3741 ZZ= 3.3223 XY= -2.0906 XZ= 0.0000 YZ= 0.0000 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= -86.6097 YYYY= -404.1811 ZZZZ= -308.2192 XXXY= -3.8277 XXXZ= 0.0000 YYYX= -14.8457 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -73.6559 XXZZ= -68.8985 YYZZ= -111.4113 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -4.3978 N-N= 2.317565556209D+02 E-N=-1.001853843627D+03 KE= 2.312266100952D+02 Symmetry AG KE= 7.470573316271D+01 Symmetry BG KE= 3.950866175481D+01 Symmetry AU KE= 4.131918120160D+01 Symmetry BU KE= 7.569303397604D+01 Exact polarizability: 49.664 -5.675 64.263 0.000 0.000 70.942 Approx polarizability: 45.748 -7.240 63.997 0.000 0.000 69.193 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 --- -817.9270 -0.9480 -0.0029 -0.0023 0.0025 2.3511 Low frequencies --- 2.9748 209.5386 395.9202 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.4505952 8.0462393 2.5570154 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 -0.0000005 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 -- -817.9270 209.5386 395.9202 Red. masses -- 9.8852 2.2190 6.7649 Frc consts -- 3.8964 0.0574 0.6248 IR Inten -- 5.8562 1.5749 0.0000 Raman Activ -- 0.0000 0.0000 16.9196 Depolar (P) -- 0.0000 0.0000 0.3836 Depolar (U) -- 0.0000 0.0000 0.5545 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.13 0.00 0.00 0.06 0.01 0.20 0.00 2 1 0.00 0.00 0.05 0.00 0.00 0.21 0.04 0.26 0.00 3 6 0.06 0.43 -0.07 0.15 -0.04 -0.03 0.05 0.33 0.00 4 1 -0.05 -0.20 -0.05 0.15 -0.17 -0.20 0.01 0.16 -0.02 5 1 -0.04 0.00 0.02 0.33 -0.02 0.05 0.02 0.25 0.01 6 6 -0.06 -0.43 -0.07 -0.15 0.04 -0.03 0.05 0.33 0.00 7 1 0.05 0.20 -0.05 -0.15 0.17 -0.20 0.01 0.16 0.02 8 1 0.04 0.00 0.02 -0.33 0.02 0.05 0.02 0.25 -0.01 9 6 0.00 0.00 0.13 0.00 0.00 0.06 -0.01 -0.20 0.00 10 1 0.00 0.00 0.05 0.00 0.00 0.21 -0.04 -0.26 0.00 11 6 0.06 0.43 -0.07 0.15 -0.04 -0.03 -0.05 -0.33 0.00 12 1 -0.05 -0.20 -0.05 0.15 -0.17 -0.20 -0.01 -0.16 0.02 13 1 -0.04 0.00 0.02 0.33 -0.02 0.05 -0.02 -0.25 -0.01 14 6 -0.06 -0.43 -0.07 -0.15 0.04 -0.03 -0.05 -0.33 0.00 15 1 0.05 0.20 -0.05 -0.15 0.17 -0.20 -0.01 -0.16 -0.02 16 1 0.04 0.00 0.02 -0.33 0.02 0.05 -0.02 -0.25 0.01 4 5 6 BG BU AG Frequencies -- 419.1806 422.0243 497.0676 Red. masses -- 4.3763 1.9980 1.8038 Frc consts -- 0.4531 0.2097 0.2626 IR Inten -- 0.0000 6.3567 0.0000 Raman Activ -- 17.2224 0.0000 3.8807 Depolar (P) -- 0.7500 0.7500 0.5425 Depolar (U) -- 0.8571 0.8571 0.7034 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.12 0.14 0.09 0.00 0.11 0.00 0.00 2 1 0.00 0.00 0.11 0.25 0.37 0.00 0.15 0.10 0.00 3 6 0.04 0.20 0.17 -0.06 -0.05 0.05 -0.06 0.00 0.09 4 1 0.05 0.26 0.23 -0.09 -0.18 0.24 -0.08 0.02 0.36 5 1 -0.05 0.16 0.14 -0.16 0.02 -0.02 -0.28 0.06 -0.04 6 6 -0.04 -0.20 0.17 -0.06 -0.05 -0.05 -0.06 0.00 -0.09 7 1 -0.05 -0.26 0.23 -0.09 -0.18 -0.24 -0.08 0.02 -0.36 8 1 0.05 -0.16 0.14 -0.16 0.02 0.02 -0.28 0.06 0.04 9 6 0.00 0.00 -0.12 0.14 0.09 0.00 -0.11 0.00 0.00 10 1 0.00 0.00 -0.11 0.25 0.37 0.00 -0.15 -0.10 0.00 11 6 -0.04 -0.20 -0.17 -0.06 -0.05 0.05 0.06 0.00 -0.09 12 1 -0.05 -0.26 -0.23 -0.09 -0.18 0.24 0.08 -0.02 -0.36 13 1 0.05 -0.16 -0.14 -0.16 0.02 -0.02 0.28 -0.06 0.04 14 6 0.04 0.20 -0.17 -0.06 -0.05 -0.05 0.06 0.00 0.09 15 1 0.05 0.26 -0.23 -0.09 -0.18 -0.24 0.08 -0.02 0.36 16 1 -0.05 0.16 -0.14 -0.16 0.02 0.02 0.28 -0.06 -0.04 7 8 9 BU AG BU Frequencies -- 528.0634 574.7665 876.1672 Red. masses -- 1.5775 2.6372 1.6030 Frc consts -- 0.2592 0.5133 0.7250 IR Inten -- 1.2914 0.0000 171.7120 Raman Activ -- 0.0000 36.2053 0.0000 Depolar (P) -- 0.0000 0.7495 0.0000 Depolar (U) -- 0.0000 0.8568 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.10 0.00 -0.01 0.22 0.00 0.02 0.15 0.00 2 1 0.06 0.36 0.00 0.13 0.58 0.00 -0.18 -0.33 0.00 3 6 0.00 -0.05 -0.07 -0.09 -0.06 -0.05 0.01 -0.04 -0.02 4 1 -0.01 -0.19 -0.27 -0.09 -0.11 -0.11 0.03 0.14 0.03 5 1 0.24 0.00 0.03 0.02 -0.06 0.01 -0.12 -0.36 0.03 6 6 0.00 -0.05 0.07 -0.09 -0.06 0.05 0.01 -0.04 0.02 7 1 -0.01 -0.19 0.27 -0.09 -0.11 0.11 0.03 0.14 -0.03 8 1 0.24 0.00 -0.03 0.02 -0.06 -0.01 -0.12 -0.36 -0.03 9 6 -0.05 0.10 0.00 0.01 -0.22 0.00 0.02 0.15 0.00 10 1 0.06 0.36 0.00 -0.13 -0.58 0.00 -0.18 -0.33 0.00 11 6 0.00 -0.05 -0.07 0.09 0.06 0.05 0.01 -0.04 -0.02 12 1 -0.01 -0.19 -0.27 0.09 0.11 0.11 0.03 0.14 0.03 13 1 0.24 0.00 0.03 -0.02 0.06 -0.01 -0.12 -0.36 0.03 14 6 0.00 -0.05 0.07 0.09 0.06 -0.05 0.01 -0.04 0.02 15 1 -0.01 -0.19 0.27 0.09 0.11 -0.11 0.03 0.14 -0.03 16 1 0.24 0.00 -0.03 -0.02 0.06 0.01 -0.12 -0.36 -0.03 10 11 12 AG AU BG Frequencies -- 876.6330 905.2087 909.6187 Red. masses -- 1.3912 1.1816 1.1447 Frc consts -- 0.6299 0.5704 0.5580 IR Inten -- 0.0000 30.2075 0.0000 Raman Activ -- 9.7545 0.0000 0.7404 Depolar (P) -- 0.7222 0.7394 0.7500 Depolar (U) -- 0.8387 0.8502 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.11 0.00 0.00 0.00 0.06 0.00 0.00 0.02 2 1 0.16 0.41 0.00 0.00 0.00 0.11 0.00 0.00 -0.06 3 6 -0.02 0.01 0.04 -0.01 -0.02 -0.04 -0.04 0.02 0.03 4 1 -0.04 -0.14 -0.06 -0.05 -0.18 0.03 -0.08 -0.29 -0.20 5 1 0.16 0.31 0.02 -0.17 -0.42 0.02 0.26 0.20 0.11 6 6 -0.02 0.01 -0.04 0.01 0.02 -0.04 0.04 -0.02 0.03 7 1 -0.04 -0.14 0.06 0.05 0.18 0.03 0.08 0.29 -0.20 8 1 0.16 0.31 -0.02 0.17 0.42 0.02 -0.26 -0.20 0.11 9 6 0.05 0.11 0.00 0.00 0.00 0.06 0.00 0.00 -0.02 10 1 -0.16 -0.41 0.00 0.00 0.00 0.11 0.00 0.00 0.06 11 6 0.02 -0.01 -0.04 -0.01 -0.02 -0.04 0.04 -0.02 -0.03 12 1 0.04 0.14 0.06 -0.05 -0.18 0.03 0.08 0.29 0.20 13 1 -0.16 -0.31 -0.02 -0.17 -0.42 0.02 -0.26 -0.20 -0.11 14 6 0.02 -0.01 0.04 0.01 0.02 -0.04 -0.04 0.02 -0.03 15 1 0.04 0.14 -0.06 0.05 0.18 0.03 -0.08 -0.29 0.20 16 1 -0.16 -0.31 0.02 0.17 0.42 0.02 0.26 0.20 -0.11 13 14 15 AU AG BU Frequencies -- 1019.1264 1087.1694 1097.1272 Red. masses -- 1.2973 1.9468 1.2732 Frc consts -- 0.7939 1.3557 0.9030 IR Inten -- 3.4848 0.0000 38.4280 Raman Activ -- 0.0000 36.3961 0.0000 Depolar (P) -- 0.0000 0.1282 0.7500 Depolar (U) -- 0.0000 0.2272 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 -0.10 0.00 -0.03 -0.04 0.00 2 1 0.00 0.00 0.20 0.19 0.33 0.00 0.16 0.42 0.00 3 6 0.08 0.00 -0.01 0.02 0.03 -0.12 0.02 -0.01 -0.06 4 1 0.10 0.24 0.29 -0.01 -0.02 0.09 0.05 0.24 0.08 5 1 -0.23 -0.01 -0.15 -0.28 -0.14 -0.22 -0.20 -0.11 -0.14 6 6 -0.08 0.00 -0.01 0.02 0.03 0.12 0.02 -0.01 0.06 7 1 -0.10 -0.24 0.29 -0.01 -0.02 -0.09 0.05 0.24 -0.08 8 1 0.23 0.01 -0.15 -0.28 -0.14 0.22 -0.20 -0.11 0.14 9 6 0.00 0.00 -0.02 0.00 0.10 0.00 -0.03 -0.04 0.00 10 1 0.00 0.00 0.20 -0.19 -0.33 0.00 0.16 0.42 0.00 11 6 0.08 0.00 -0.01 -0.02 -0.03 0.12 0.02 -0.01 -0.06 12 1 0.10 0.24 0.29 0.01 0.02 -0.09 0.05 0.24 0.08 13 1 -0.23 -0.01 -0.15 0.28 0.14 0.22 -0.20 -0.11 -0.14 14 6 -0.08 0.00 -0.01 -0.02 -0.03 -0.12 0.02 -0.01 0.06 15 1 -0.10 -0.24 0.29 0.01 0.02 0.09 0.05 0.24 -0.08 16 1 0.23 0.01 -0.15 0.28 0.14 -0.22 -0.20 -0.11 0.14 16 17 18 BG BU AU Frequencies -- 1107.4150 1135.3516 1137.2678 Red. masses -- 1.0524 1.7028 1.0261 Frc consts -- 0.7604 1.2932 0.7819 IR Inten -- 0.0000 4.2954 2.7748 Raman Activ -- 3.5583 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 0.00 0.00 -0.07 -0.01 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.26 0.06 0.32 0.00 0.00 0.00 -0.16 3 6 0.03 -0.01 -0.01 0.02 0.02 0.11 0.01 0.01 0.01 4 1 -0.03 -0.23 0.25 0.04 0.04 -0.02 0.08 0.35 -0.18 5 1 -0.10 0.26 -0.16 0.09 -0.31 0.26 0.05 -0.24 0.12 6 6 -0.03 0.01 -0.01 0.02 0.02 -0.11 -0.01 -0.01 0.01 7 1 0.03 0.23 0.25 0.04 0.04 0.02 -0.08 -0.35 -0.18 8 1 0.10 -0.26 -0.16 0.09 -0.31 -0.26 -0.05 0.24 0.12 9 6 0.00 0.00 0.00 -0.07 -0.01 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.26 0.06 0.32 0.00 0.00 0.00 -0.16 11 6 -0.03 0.01 0.01 0.02 0.02 0.11 0.01 0.01 0.01 12 1 0.03 0.23 -0.25 0.04 0.04 -0.02 0.08 0.35 -0.18 13 1 0.10 -0.26 0.16 0.09 -0.31 0.26 0.05 -0.24 0.12 14 6 0.03 -0.01 0.01 0.02 0.02 -0.11 -0.01 -0.01 0.01 15 1 -0.03 -0.23 -0.25 0.04 0.04 0.02 -0.08 -0.35 -0.18 16 1 -0.10 0.26 0.16 0.09 -0.31 -0.26 -0.05 0.24 0.12 19 20 21 AG AG BG Frequencies -- 1164.9201 1221.9382 1247.3246 Red. masses -- 1.2573 1.1709 1.2330 Frc consts -- 1.0053 1.0301 1.1303 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9775 12.5955 7.7150 Depolar (P) -- 0.6645 0.0862 0.7500 Depolar (U) -- 0.7984 0.1588 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.00 0.04 0.00 0.00 0.00 0.00 0.02 2 1 0.05 0.19 0.00 -0.08 -0.28 0.00 0.00 0.00 -0.01 3 6 0.02 0.03 0.06 -0.04 0.03 -0.03 -0.02 -0.07 0.01 4 1 -0.01 -0.16 0.01 -0.12 -0.43 -0.03 0.05 0.33 -0.05 5 1 0.00 -0.40 0.20 -0.01 0.04 -0.02 0.09 0.34 -0.06 6 6 0.02 0.03 -0.06 -0.04 0.03 0.03 0.02 0.07 0.01 7 1 -0.01 -0.16 -0.01 -0.12 -0.43 0.03 -0.05 -0.33 -0.05 8 1 0.00 -0.40 -0.20 -0.01 0.04 0.02 -0.09 -0.34 -0.06 9 6 0.04 0.03 0.00 -0.04 0.00 0.00 0.00 0.00 -0.02 10 1 -0.05 -0.19 0.00 0.08 0.28 0.00 0.00 0.00 0.01 11 6 -0.02 -0.03 -0.06 0.04 -0.03 0.03 0.02 0.07 -0.01 12 1 0.01 0.16 -0.01 0.12 0.43 0.03 -0.05 -0.33 0.05 13 1 0.00 0.40 -0.20 0.01 -0.04 0.02 -0.09 -0.34 0.06 14 6 -0.02 -0.03 0.06 0.04 -0.03 -0.03 -0.02 -0.07 -0.01 15 1 0.01 0.16 0.01 0.12 0.43 -0.03 0.05 0.33 0.05 16 1 0.00 0.40 0.20 0.01 -0.04 -0.02 0.09 0.34 0.06 22 23 24 BU AU AG Frequencies -- 1267.1100 1367.8425 1391.5430 Red. masses -- 1.3423 1.4595 1.8721 Frc consts -- 1.2697 1.6089 2.1359 IR Inten -- 6.1971 2.9409 0.0000 Raman Activ -- 0.0000 0.0000 23.8830 Depolar (P) -- 0.0000 0.2104 0.2107 Depolar (U) -- 0.0000 0.3477 0.3481 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 0.00 0.00 0.10 -0.14 0.07 0.00 2 1 0.00 0.02 0.00 0.00 0.00 0.52 -0.17 0.02 0.00 3 6 -0.02 -0.07 0.04 -0.06 -0.01 -0.05 0.08 -0.03 0.01 4 1 0.07 0.40 -0.08 -0.02 0.19 -0.19 0.03 -0.19 0.39 5 1 0.14 0.23 0.03 -0.02 0.14 -0.09 -0.06 0.12 -0.10 6 6 -0.02 -0.07 -0.04 0.06 0.01 -0.05 0.08 -0.03 -0.01 7 1 0.07 0.40 0.08 0.02 -0.19 -0.19 0.03 -0.19 -0.39 8 1 0.14 0.23 -0.03 0.02 -0.14 -0.09 -0.06 0.12 0.10 9 6 0.01 0.03 0.00 0.00 0.00 0.10 0.14 -0.07 0.00 10 1 0.00 0.02 0.00 0.00 0.00 0.52 0.17 -0.02 0.00 11 6 -0.02 -0.07 0.04 -0.06 -0.01 -0.05 -0.08 0.03 -0.01 12 1 0.07 0.40 -0.08 -0.02 0.19 -0.19 -0.03 0.19 -0.39 13 1 0.14 0.23 0.03 -0.02 0.14 -0.09 0.06 -0.12 0.10 14 6 -0.02 -0.07 -0.04 0.06 0.01 -0.05 -0.08 0.03 0.01 15 1 0.07 0.40 0.08 0.02 -0.19 -0.19 -0.03 0.19 0.39 16 1 0.14 0.23 -0.03 0.02 -0.14 -0.09 0.06 -0.12 -0.10 25 26 27 BG BU AU Frequencies -- 1411.8773 1414.4026 1575.2253 Red. masses -- 1.3655 1.9621 1.4007 Frc consts -- 1.6037 2.3126 2.0477 IR Inten -- 0.0000 1.1723 4.9116 Raman Activ -- 26.1144 0.0000 0.0000 Depolar (P) -- 0.7500 0.7500 0.0000 Depolar (U) -- 0.8571 0.8571 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.15 -0.07 0.00 0.00 0.00 0.12 2 1 0.00 0.00 -0.62 0.17 -0.03 0.00 0.00 0.00 -0.50 3 6 0.05 -0.03 0.05 -0.08 0.05 -0.03 0.02 -0.02 -0.01 4 1 0.04 -0.07 0.20 -0.04 0.12 -0.38 0.03 0.00 -0.14 5 1 0.06 0.04 0.03 0.01 -0.21 0.09 -0.21 0.12 -0.19 6 6 -0.05 0.03 0.05 -0.08 0.05 0.03 -0.02 0.02 -0.01 7 1 -0.04 0.07 0.20 -0.04 0.12 0.38 -0.03 0.00 -0.14 8 1 -0.06 -0.04 0.03 0.01 -0.21 -0.09 0.21 -0.12 -0.19 9 6 0.00 0.00 0.07 0.15 -0.07 0.00 0.00 0.00 0.12 10 1 0.00 0.00 0.62 0.17 -0.03 0.00 0.00 0.00 -0.50 11 6 -0.05 0.03 -0.05 -0.08 0.05 -0.03 0.02 -0.02 -0.01 12 1 -0.04 0.07 -0.20 -0.04 0.12 -0.38 0.03 0.00 -0.14 13 1 -0.06 -0.04 -0.03 0.01 -0.21 0.09 -0.21 0.12 -0.19 14 6 0.05 -0.03 -0.05 -0.08 0.05 0.03 -0.02 0.02 -0.01 15 1 0.04 -0.07 -0.20 -0.04 0.12 0.38 -0.03 0.00 -0.14 16 1 0.06 0.04 -0.03 0.01 -0.21 -0.09 0.21 -0.12 -0.19 28 29 30 BG AU BU Frequencies -- 1605.9614 1677.7114 1679.4571 Red. masses -- 1.2441 1.4322 1.2231 Frc consts -- 1.8905 2.3751 2.0326 IR Inten -- 0.0000 0.1982 11.5248 Raman Activ -- 18.3171 0.0000 0.0000 Depolar (P) -- 0.7500 0.7450 0.0000 Depolar (U) -- 0.8571 0.8539 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.10 0.00 0.00 0.09 0.02 -0.02 0.00 2 1 0.00 0.00 0.30 0.00 0.00 -0.21 0.03 -0.01 0.00 3 6 -0.02 0.00 0.00 -0.03 -0.01 -0.07 -0.03 0.01 -0.06 4 1 -0.01 0.08 0.26 -0.03 0.11 0.34 -0.04 0.07 0.33 5 1 0.29 -0.07 0.19 0.29 0.01 0.08 0.32 -0.07 0.15 6 6 0.02 0.00 0.00 0.03 0.01 -0.07 -0.03 0.01 0.06 7 1 0.01 -0.08 0.26 0.03 -0.11 0.34 -0.04 0.07 -0.33 8 1 -0.29 0.07 0.19 -0.29 -0.01 0.08 0.32 -0.07 -0.15 9 6 0.00 0.00 0.10 0.00 0.00 0.09 0.02 -0.02 0.00 10 1 0.00 0.00 -0.30 0.00 0.00 -0.21 0.03 -0.01 0.00 11 6 0.02 0.00 0.00 -0.03 -0.01 -0.07 -0.03 0.01 -0.06 12 1 0.01 -0.08 -0.26 -0.03 0.11 0.34 -0.04 0.07 0.33 13 1 -0.29 0.07 -0.19 0.29 0.01 0.08 0.32 -0.07 0.15 14 6 -0.02 0.00 0.00 0.03 0.01 -0.07 -0.03 0.01 0.06 15 1 -0.01 0.08 -0.26 0.03 -0.11 0.34 -0.04 0.07 -0.33 16 1 0.29 -0.07 -0.19 -0.29 -0.01 0.08 0.32 -0.07 -0.15 31 32 33 AG BG BU Frequencies -- 1680.7028 1731.9921 3299.2015 Red. masses -- 1.2185 2.5166 1.0604 Frc consts -- 2.0280 4.4479 6.8007 IR Inten -- 0.0000 0.0000 19.0053 Raman Activ -- 18.7538 3.3337 0.0000 Depolar (P) -- 0.7470 0.7500 0.7500 Depolar (U) -- 0.8552 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 0.00 0.00 -0.20 -0.02 0.01 0.00 2 1 -0.03 0.02 0.00 0.00 0.00 0.34 0.26 -0.11 0.00 3 6 0.03 -0.01 0.06 0.03 -0.02 0.11 -0.01 0.00 -0.03 4 1 0.05 -0.07 -0.32 0.06 -0.04 -0.32 0.25 -0.05 0.01 5 1 -0.33 0.06 -0.15 -0.22 0.03 -0.02 -0.16 0.11 0.32 6 6 0.03 -0.01 -0.06 -0.03 0.02 0.11 -0.01 0.00 0.03 7 1 0.05 -0.07 0.32 -0.06 0.04 -0.32 0.25 -0.05 -0.01 8 1 -0.33 0.06 0.15 0.22 -0.03 -0.02 -0.16 0.11 -0.32 9 6 0.02 -0.02 0.00 0.00 0.00 0.20 -0.02 0.01 0.00 10 1 0.03 -0.02 0.00 0.00 0.00 -0.34 0.26 -0.11 0.00 11 6 -0.03 0.01 -0.06 -0.03 0.02 -0.11 -0.01 0.00 -0.03 12 1 -0.05 0.07 0.32 -0.06 0.04 0.32 0.25 -0.05 0.01 13 1 0.33 -0.06 0.15 0.22 -0.03 0.02 -0.16 0.11 0.32 14 6 -0.03 0.01 0.06 0.03 -0.02 -0.11 -0.01 0.00 0.03 15 1 -0.05 0.07 -0.32 0.06 -0.04 0.32 0.25 -0.05 -0.01 16 1 0.33 -0.06 -0.15 -0.22 0.03 0.02 -0.16 0.11 -0.32 34 35 36 BG AG AU Frequencies -- 3299.6900 3303.9980 3306.0531 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7926 6.8395 6.8074 IR Inten -- 0.0000 0.0000 42.1573 Raman Activ -- 48.6890 148.9654 0.0000 Depolar (P) -- 0.7500 0.2691 0.1553 Depolar (U) -- 0.8571 0.4241 0.2689 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 -0.01 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 -0.36 0.15 0.00 0.00 0.00 0.00 3 6 -0.01 0.00 -0.03 0.01 0.00 0.03 0.02 0.00 0.03 4 1 0.32 -0.06 0.01 -0.23 0.04 -0.01 -0.33 0.06 -0.02 5 1 -0.17 0.11 0.32 0.15 -0.10 -0.29 0.16 -0.11 -0.31 6 6 0.01 0.00 -0.03 0.01 0.00 -0.03 -0.02 0.00 0.03 7 1 -0.32 0.06 0.01 -0.23 0.04 0.01 0.33 -0.06 -0.02 8 1 0.17 -0.11 0.32 0.15 -0.10 0.29 -0.16 0.11 -0.31 9 6 0.00 0.00 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.36 -0.15 0.00 0.00 0.00 0.00 11 6 0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 0.00 0.03 12 1 -0.32 0.06 -0.01 0.23 -0.04 0.01 -0.33 0.06 -0.02 13 1 0.17 -0.11 -0.32 -0.15 0.10 0.29 0.16 -0.11 -0.31 14 6 -0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 0.00 0.03 15 1 0.32 -0.06 -0.01 0.23 -0.04 -0.01 0.33 -0.06 -0.02 16 1 -0.17 0.11 -0.32 -0.15 0.10 -0.29 -0.16 0.11 -0.31 37 38 39 BU AG AU Frequencies -- 3316.8852 3319.4679 3372.4995 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0507 7.0349 7.4693 IR Inten -- 26.5801 0.0000 6.2427 Raman Activ -- 0.0000 320.1811 0.0000 Depolar (P) -- 0.7500 0.1413 0.7470 Depolar (U) -- 0.8571 0.2476 0.8552 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.00 0.04 -0.02 0.00 0.00 0.00 0.00 2 1 0.58 -0.24 0.00 -0.52 0.21 0.00 0.00 0.00 0.00 3 6 0.02 0.00 0.01 -0.02 0.00 -0.01 -0.04 0.01 0.02 4 1 -0.21 0.04 -0.01 0.26 -0.05 0.01 0.36 -0.06 0.03 5 1 0.04 -0.02 -0.07 -0.06 0.04 0.12 0.14 -0.10 -0.29 6 6 0.02 0.00 -0.01 -0.02 0.00 0.01 0.04 -0.01 0.02 7 1 -0.21 0.04 0.01 0.26 -0.05 -0.01 -0.36 0.06 0.03 8 1 0.04 -0.02 0.07 -0.06 0.04 -0.12 -0.14 0.10 -0.29 9 6 -0.05 0.02 0.00 -0.04 0.02 0.00 0.00 0.00 0.00 10 1 0.58 -0.24 0.00 0.52 -0.21 0.00 0.00 0.00 0.00 11 6 0.02 0.00 0.01 0.02 0.00 0.01 -0.04 0.01 0.02 12 1 -0.21 0.04 -0.01 -0.26 0.05 -0.01 0.36 -0.06 0.03 13 1 0.04 -0.02 -0.07 0.06 -0.04 -0.12 0.14 -0.10 -0.29 14 6 0.02 0.00 -0.01 0.02 0.00 -0.01 0.04 -0.01 0.02 15 1 -0.21 0.04 0.01 -0.26 0.05 0.01 -0.36 0.06 0.03 16 1 0.04 -0.02 0.07 0.06 -0.04 0.12 -0.14 0.10 -0.29 40 41 42 AG BG BU Frequencies -- 3378.1300 3378.4882 3383.0075 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4939 7.4888 7.4995 IR Inten -- 0.0000 0.0000 43.2978 Raman Activ -- 124.8209 93.2238 0.0000 Depolar (P) -- 0.6436 0.7500 0.7500 Depolar (U) -- 0.7832 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 2 1 0.16 -0.06 0.00 0.00 0.00 0.00 -0.16 0.07 0.00 3 6 -0.04 0.01 0.02 0.04 -0.01 -0.02 0.04 -0.01 -0.02 4 1 0.35 -0.06 0.03 -0.37 0.06 -0.03 -0.36 0.06 -0.03 5 1 0.14 -0.10 -0.28 -0.13 0.10 0.28 -0.13 0.09 0.27 6 6 -0.04 0.01 -0.02 -0.04 0.01 -0.02 0.04 -0.01 0.02 7 1 0.35 -0.06 -0.03 0.37 -0.06 -0.03 -0.36 0.06 0.03 8 1 0.14 -0.10 0.28 0.13 -0.10 0.28 -0.13 0.09 -0.27 9 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 10 1 -0.16 0.06 0.00 0.00 0.00 0.00 -0.16 0.07 0.00 11 6 0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 -0.01 -0.02 12 1 -0.35 0.06 -0.03 0.37 -0.06 0.03 -0.36 0.06 -0.03 13 1 -0.14 0.10 0.28 0.13 -0.10 -0.28 -0.13 0.09 0.27 14 6 0.04 -0.01 0.02 0.04 -0.01 0.02 0.04 -0.01 0.02 15 1 -0.35 0.06 0.03 -0.37 0.06 0.03 -0.36 0.06 0.03 16 1 -0.14 0.10 -0.28 -0.13 0.10 -0.28 -0.13 0.09 -0.27 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.12857 447.44779 730.20780 X 0.02257 0.00000 0.99975 Y 0.99975 0.00000 -0.02257 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.22032 0.19357 0.11862 Rotational constants (GHZ): 4.59071 4.03341 2.47154 1 imaginary frequencies ignored. Zero-point vibrational energy 400707.6 (Joules/Mol) 95.77141 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.48 569.64 603.11 607.20 715.17 (Kelvin) 759.76 826.96 1260.61 1261.28 1302.39 1308.74 1466.29 1564.19 1578.52 1593.32 1633.52 1636.27 1676.06 1758.09 1794.62 1823.09 1968.02 2002.12 2031.37 2035.01 2266.40 2310.62 2413.85 2416.36 2418.15 2491.95 4746.81 4747.51 4753.71 4756.67 4772.25 4775.97 4852.27 4860.37 4860.88 4867.39 Zero-point correction= 0.152621 (Hartree/Particle) Thermal correction to Energy= 0.157981 Thermal correction to Enthalpy= 0.158925 Thermal correction to Gibbs Free Energy= 0.124770 Sum of electronic and zero-point Energies= -231.466701 Sum of electronic and thermal Energies= -231.461341 Sum of electronic and thermal Enthalpies= -231.460397 Sum of electronic and thermal Free Energies= -231.494553 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.849 71.886 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 24.977 Vibrational 97.357 14.888 7.780 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.665 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.407362D-57 -57.390020 -132.145404 Total V=0 0.646884D+13 12.810827 29.498018 Vib (Bot) 0.217272D-69 -69.662995 -160.404975 Vib (Bot) 1 0.948049D+00 -0.023169 -0.053349 Vib (Bot) 2 0.451523D+00 -0.345320 -0.795129 Vib (Bot) 3 0.419149D+00 -0.377631 -0.869528 Vib (Bot) 4 0.415420D+00 -0.381512 -0.878465 Vib (Bot) 5 0.331505D+00 -0.479510 -1.104112 Vib (Bot) 6 0.303405D+00 -0.517977 -1.192685 Vib (Bot) 7 0.266508D+00 -0.574289 -1.322349 Vib (V=0) 0.345025D+01 0.537851 1.238448 Vib (V=0) 1 0.157182D+01 0.196403 0.452234 Vib (V=0) 2 0.117370D+01 0.069557 0.160162 Vib (V=0) 3 0.115245D+01 0.061621 0.141887 Vib (V=0) 4 0.115006D+01 0.060719 0.139811 Vib (V=0) 5 0.109991D+01 0.041358 0.095231 Vib (V=0) 6 0.108485D+01 0.035372 0.081446 Vib (V=0) 7 0.106659D+01 0.027998 0.064469 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.641473D+05 4.807178 11.068937 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003916 0.000017381 0.000000000 2 1 -0.000000008 -0.000000093 0.000000000 3 6 0.000001683 0.000004719 -0.000002129 4 1 -0.000000203 0.000002617 0.000001531 5 1 -0.000000667 0.000001293 -0.000000063 6 6 0.000001683 0.000004719 0.000002129 7 1 -0.000000203 0.000002617 -0.000001531 8 1 -0.000000667 0.000001293 0.000000063 9 6 0.000003916 -0.000017381 0.000000000 10 1 0.000000008 0.000000093 0.000000000 11 6 -0.000001683 -0.000004719 0.000002129 12 1 0.000000203 -0.000002617 -0.000001531 13 1 0.000000667 -0.000001293 0.000000063 14 6 -0.000001683 -0.000004719 -0.000002129 15 1 0.000000203 -0.000002617 0.000001531 16 1 0.000000667 -0.000001293 -0.000000063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017381 RMS 0.000004080 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016979 RMS 0.000003064 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 --- -0.07446 0.00546 0.01088 0.01453 0.01663 Eigenvalues --- 0.02072 0.02900 0.03079 0.04509 0.04661 Eigenvalues --- 0.04988 0.05229 0.06163 0.06298 0.06413 Eigenvalues --- 0.06666 0.06714 0.06840 0.07155 0.08320 Eigenvalues --- 0.08363 0.08702 0.10408 0.12712 0.13931 Eigenvalues --- 0.16253 0.17254 0.18086 0.36654 0.38834 Eigenvalues --- 0.38928 0.39060 0.39133 0.39256 0.39260 Eigenvalues --- 0.39640 0.39717 0.39823 0.39823 0.47162 Eigenvalues --- 0.51474 0.54402 Eigenvectors required to have negative eigenvalues: R9 R6 R2 R12 R11 1 0.55169 -0.55169 0.14747 0.14747 -0.14747 R3 D36 D11 D42 D5 1 -0.14747 -0.11264 -0.11264 -0.11264 -0.11264 Angle between quadratic step and forces= 35.07 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004973 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.71D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R2 2.62533 0.00000 0.00000 0.00000 0.00000 2.62534 R3 2.62533 0.00000 0.00000 0.00000 0.00000 2.62534 R4 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R5 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R6 3.81828 -0.00002 0.00000 -0.00022 -0.00022 3.81806 R7 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R8 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R9 3.81828 -0.00002 0.00000 -0.00022 -0.00022 3.81806 R10 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R11 2.62533 0.00000 0.00000 0.00000 0.00000 2.62534 R12 2.62533 0.00000 0.00000 0.00000 0.00000 2.62534 R13 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R14 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R15 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R16 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 A1 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 A2 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 A3 2.10315 0.00000 0.00000 -0.00001 -0.00001 2.10314 A4 2.07476 0.00000 0.00000 -0.00001 -0.00001 2.07474 A5 2.07707 0.00000 0.00000 0.00000 0.00000 2.07707 A6 1.77764 0.00000 0.00000 -0.00002 -0.00002 1.77762 A7 1.98651 0.00000 0.00000 0.00001 0.00001 1.98651 A8 1.68313 0.00000 0.00000 0.00003 0.00003 1.68316 A9 1.75528 0.00000 0.00000 0.00000 0.00000 1.75528 A10 2.07476 0.00000 0.00000 -0.00001 -0.00001 2.07474 A11 2.07707 0.00000 0.00000 0.00000 0.00000 2.07707 A12 1.77764 0.00000 0.00000 -0.00002 -0.00002 1.77762 A13 1.98651 0.00000 0.00000 0.00001 0.00001 1.98651 A14 1.68313 0.00000 0.00000 0.00003 0.00003 1.68316 A15 1.75528 0.00000 0.00000 0.00000 0.00000 1.75528 A16 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 A17 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 A18 2.10315 0.00000 0.00000 -0.00001 -0.00001 2.10314 A19 1.77764 0.00000 0.00000 -0.00002 -0.00002 1.77762 A20 1.68313 0.00000 0.00000 0.00003 0.00003 1.68316 A21 1.75528 0.00000 0.00000 0.00000 0.00000 1.75528 A22 2.07476 0.00000 0.00000 -0.00001 -0.00001 2.07474 A23 2.07707 0.00000 0.00000 0.00000 0.00000 2.07707 A24 1.98651 0.00000 0.00000 0.00001 0.00001 1.98651 A25 1.77764 0.00000 0.00000 -0.00002 -0.00002 1.77762 A26 1.68313 0.00000 0.00000 0.00003 0.00003 1.68316 A27 1.75528 0.00000 0.00000 0.00000 0.00000 1.75528 A28 2.07476 0.00000 0.00000 -0.00001 -0.00001 2.07474 A29 2.07707 0.00000 0.00000 0.00000 0.00000 2.07707 A30 1.98651 0.00000 0.00000 0.00001 0.00001 1.98651 D1 -2.87103 0.00000 0.00000 -0.00001 -0.00001 -2.87103 D2 -0.31555 0.00000 0.00000 -0.00002 -0.00002 -0.31556 D3 1.59227 0.00000 0.00000 -0.00002 -0.00002 1.59224 D4 0.62505 0.00000 0.00000 -0.00002 -0.00002 0.62503 D5 -3.10266 0.00000 0.00000 -0.00003 -0.00003 -3.10268 D6 -1.19484 0.00000 0.00000 -0.00004 -0.00004 -1.19487 D7 2.87103 0.00000 0.00000 0.00001 0.00001 2.87103 D8 0.31555 0.00000 0.00000 0.00002 0.00002 0.31556 D9 -1.59227 0.00000 0.00000 0.00002 0.00002 -1.59224 D10 -0.62505 0.00000 0.00000 0.00002 0.00002 -0.62503 D11 3.10266 0.00000 0.00000 0.00003 0.00003 3.10268 D12 1.19484 0.00000 0.00000 0.00004 0.00004 1.19487 D13 0.95948 0.00000 0.00000 0.00002 0.00002 0.95950 D14 -1.15843 0.00000 0.00000 0.00003 0.00003 -1.15839 D15 3.10451 0.00000 0.00000 0.00002 0.00002 3.10453 D16 -1.15843 0.00000 0.00000 0.00003 0.00003 -1.15839 D17 3.00686 0.00000 0.00000 0.00004 0.00004 3.00690 D18 0.98661 0.00000 0.00000 0.00003 0.00003 0.98664 D19 3.10451 0.00000 0.00000 0.00002 0.00002 3.10453 D20 0.98661 0.00000 0.00000 0.00003 0.00003 0.98664 D21 -1.03363 0.00000 0.00000 0.00002 0.00002 -1.03362 D22 -0.95948 0.00000 0.00000 -0.00002 -0.00002 -0.95950 D23 1.15843 0.00000 0.00000 -0.00003 -0.00003 1.15839 D24 -3.10451 0.00000 0.00000 -0.00002 -0.00002 -3.10453 D25 1.15843 0.00000 0.00000 -0.00003 -0.00003 1.15839 D26 -3.00686 0.00000 0.00000 -0.00004 -0.00004 -3.00690 D27 -0.98661 0.00000 0.00000 -0.00003 -0.00003 -0.98664 D28 -3.10451 0.00000 0.00000 -0.00002 -0.00002 -3.10453 D29 -0.98661 0.00000 0.00000 -0.00003 -0.00003 -0.98664 D30 1.03363 0.00000 0.00000 -0.00002 -0.00002 1.03362 D31 -1.59227 0.00000 0.00000 0.00002 0.00002 -1.59224 D32 2.87103 0.00000 0.00000 0.00001 0.00001 2.87103 D33 0.31555 0.00000 0.00000 0.00002 0.00002 0.31556 D34 1.19484 0.00000 0.00000 0.00004 0.00004 1.19487 D35 -0.62505 0.00000 0.00000 0.00002 0.00002 -0.62503 D36 3.10266 0.00000 0.00000 0.00003 0.00003 3.10268 D37 1.59227 0.00000 0.00000 -0.00002 -0.00002 1.59224 D38 -2.87103 0.00000 0.00000 -0.00001 -0.00001 -2.87103 D39 -0.31555 0.00000 0.00000 -0.00002 -0.00002 -0.31556 D40 -1.19484 0.00000 0.00000 -0.00004 -0.00004 -1.19487 D41 0.62505 0.00000 0.00000 -0.00002 -0.00002 0.62503 D42 -3.10266 0.00000 0.00000 -0.00003 -0.00003 -3.10268 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000149 0.001800 YES RMS Displacement 0.000050 0.001200 YES Predicted change in Energy=-4.215348D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0742 -DE/DX = 0.0 ! ! R5 R(3,5) 1.076 -DE/DX = 0.0 ! ! R6 R(3,14) 2.0205 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R8 R(6,8) 1.076 -DE/DX = 0.0 ! ! R9 R(6,11) 2.0205 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R12 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0742 -DE/DX = 0.0 ! ! R14 R(11,13) 1.076 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R16 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.191 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.191 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5018 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.8748 -DE/DX = 0.0 ! ! A5 A(1,3,5) 119.0076 -DE/DX = 0.0 ! ! A6 A(1,3,14) 101.8512 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8185 -DE/DX = 0.0 ! ! A8 A(4,3,14) 96.4365 -DE/DX = 0.0 ! ! A9 A(5,3,14) 100.5702 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.8748 -DE/DX = 0.0 ! ! A11 A(1,6,8) 119.0076 -DE/DX = 0.0 ! ! A12 A(1,6,11) 101.8512 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8185 -DE/DX = 0.0 ! ! A14 A(7,6,11) 96.4365 -DE/DX = 0.0 ! ! A15 A(8,6,11) 100.5702 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.191 -DE/DX = 0.0 ! ! A17 A(10,9,14) 118.191 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.5018 -DE/DX = 0.0 ! ! A19 A(6,11,9) 101.8512 -DE/DX = 0.0 ! ! A20 A(6,11,12) 96.4365 -DE/DX = 0.0 ! ! A21 A(6,11,13) 100.5702 -DE/DX = 0.0 ! ! A22 A(9,11,12) 118.8748 -DE/DX = 0.0 ! ! A23 A(9,11,13) 119.0076 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.8185 -DE/DX = 0.0 ! ! A25 A(3,14,9) 101.8512 -DE/DX = 0.0 ! ! A26 A(3,14,15) 96.4365 -DE/DX = 0.0 ! ! A27 A(3,14,16) 100.5702 -DE/DX = 0.0 ! ! A28 A(9,14,15) 118.8748 -DE/DX = 0.0 ! ! A29 A(9,14,16) 119.0076 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8185 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -164.4978 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -18.0795 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) 91.2303 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 35.8127 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -177.7691 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) -68.4592 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 164.4978 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 18.0795 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -91.2303 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -35.8127 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 177.7691 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) 68.4592 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) 54.9739 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) -66.3729 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) 177.8756 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) -66.3729 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) 172.2802 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) 56.5287 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) 177.8756 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) 56.5287 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) -59.2228 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) -54.9739 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) 66.3729 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) -177.8756 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) 66.3729 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) -172.2802 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) -56.5287 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) -177.8756 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) -56.5287 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) 59.2228 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) -91.2303 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 164.4978 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 18.0795 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) 68.4592 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) -35.8127 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) 177.7691 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) 91.2303 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -164.4978 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -18.0795 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) -68.4592 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) 35.8127 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) -177.7691 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP70|Freq|RHF|3-21G|C6H10|BL2011|16-Mar-20 14|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq|| Title Card Required||0,1|C,-0.2698521977,-1.4140505297,0.|H,-1.2696356 204,-1.8114007267,0.|C,0.2621579086,-0.9756673998,-1.2061701106|H,1.32 19714572,-0.8155954253,-1.2780286311|H,-0.1913619825,-1.3019081915,-2. 1257599462|C,0.2621579086,-0.9756673998,1.2061701106|H,1.3219714572,-0 .8155954253,1.2780286311|H,-0.1913619825,-1.3019081915,2.1257599462|C, 0.2698521977,1.4140505297,0.|H,1.2696356204,1.8114007267,0.|C,-0.26215 79086,0.9756673998,1.2061701106|H,-1.3219714572,0.8155954253,1.2780286 311|H,0.1913619825,1.3019081915,2.1257599462|C,-0.2621579086,0.9756673 998,-1.2061701106|H,-1.3219714572,0.8155954253,-1.2780286311|H,0.19136 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THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 16 20:00:19 2014.