Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 856. 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 26-Feb-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\yw10612\Desktop\Year 3\computational lab\part a\part 2 \g\chair 631 frequency.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity --------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.85227 0.72727 0. C -2.48014 1.0125 -1.20612 H -2.37459 0.92476 0.91975 H -0.78723 0.84783 0.07139 C -1.85227 0.72727 -2.41225 H -3.54882 1.13652 -1.20612 H -2.37459 0.92476 -3.33199 H -0.78723 0.84783 -2.48363 C -1.85227 -1.29299 -2.41225 C -1.2244 -1.57822 -1.20612 H -1.32996 -1.49048 -3.33199 H -2.91732 -1.41355 -2.48363 C -1.85227 -1.29299 0. H -0.15573 -1.70224 -1.20612 H -1.32996 -1.49048 0.91975 H -2.91732 -1.41355 0.07139 Add virtual bond connecting atoms C9 and C5 Dist= 3.82D+00. Add virtual bond connecting atoms C13 and C1 Dist= 3.82D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3894 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0742 calculate D2E/DX2 analytically ! ! R4 R(1,13) 2.0203 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.3894 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0758 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.076 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(5,9) 2.0203 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.3894 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.076 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.0742 calculate D2E/DX2 analytically ! ! R13 R(10,13) 1.3894 calculate D2E/DX2 analytically ! ! R14 R(10,14) 1.0758 calculate D2E/DX2 analytically ! ! R15 R(13,15) 1.076 calculate D2E/DX2 analytically ! ! R16 R(13,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.0131 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8623 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 101.8466 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 113.821 calculate D2E/DX2 analytically ! ! A5 A(3,1,13) 100.5759 calculate D2E/DX2 analytically ! ! A6 A(4,1,13) 96.4436 calculate D2E/DX2 analytically ! ! A7 A(1,2,5) 120.4811 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 118.2012 calculate D2E/DX2 analytically ! ! A9 A(5,2,6) 118.2012 calculate D2E/DX2 analytically ! ! A10 A(2,5,7) 119.0131 calculate D2E/DX2 analytically ! ! A11 A(2,5,8) 118.8623 calculate D2E/DX2 analytically ! ! A12 A(2,5,9) 101.8466 calculate D2E/DX2 analytically ! ! A13 A(7,5,8) 113.821 calculate D2E/DX2 analytically ! ! A14 A(7,5,9) 100.5759 calculate D2E/DX2 analytically ! ! A15 A(8,5,9) 96.4436 calculate D2E/DX2 analytically ! ! A16 A(5,9,10) 101.8466 calculate D2E/DX2 analytically ! ! A17 A(5,9,11) 100.5759 calculate D2E/DX2 analytically ! ! A18 A(5,9,12) 96.4436 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 119.0131 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 118.8623 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 113.821 calculate D2E/DX2 analytically ! ! A22 A(9,10,13) 120.4811 calculate D2E/DX2 analytically ! ! A23 A(9,10,14) 118.2012 calculate D2E/DX2 analytically ! ! A24 A(13,10,14) 118.2012 calculate D2E/DX2 analytically ! ! A25 A(1,13,10) 101.8466 calculate D2E/DX2 analytically ! ! A26 A(1,13,15) 100.5759 calculate D2E/DX2 analytically ! ! A27 A(1,13,16) 96.4436 calculate D2E/DX2 analytically ! ! A28 A(10,13,15) 119.0131 calculate D2E/DX2 analytically ! ! A29 A(10,13,16) 118.8623 calculate D2E/DX2 analytically ! ! A30 A(15,13,16) 113.821 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -177.7937 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -18.1026 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) 35.7954 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) -164.5134 calculate D2E/DX2 analytically ! ! D5 D(13,1,2,5) -68.4778 calculate D2E/DX2 analytically ! ! D6 D(13,1,2,6) 91.2134 calculate D2E/DX2 analytically ! ! D7 D(2,1,13,10) 55.0003 calculate D2E/DX2 analytically ! ! D8 D(2,1,13,15) 177.9083 calculate D2E/DX2 analytically ! ! D9 D(2,1,13,16) -66.3344 calculate D2E/DX2 analytically ! ! D10 D(3,1,13,10) 177.9083 calculate D2E/DX2 analytically ! ! D11 D(3,1,13,15) -59.1836 calculate D2E/DX2 analytically ! ! D12 D(3,1,13,16) 56.5736 calculate D2E/DX2 analytically ! ! D13 D(4,1,13,10) -66.3344 calculate D2E/DX2 analytically ! ! D14 D(4,1,13,15) 56.5736 calculate D2E/DX2 analytically ! ! D15 D(4,1,13,16) 172.3308 calculate D2E/DX2 analytically ! ! D16 D(1,2,5,7) 177.7937 calculate D2E/DX2 analytically ! ! D17 D(1,2,5,8) -35.7954 calculate D2E/DX2 analytically ! ! D18 D(1,2,5,9) 68.4778 calculate D2E/DX2 analytically ! ! D19 D(6,2,5,7) 18.1026 calculate D2E/DX2 analytically ! ! D20 D(6,2,5,8) 164.5134 calculate D2E/DX2 analytically ! ! D21 D(6,2,5,9) -91.2134 calculate D2E/DX2 analytically ! ! D22 D(2,5,9,10) -55.0003 calculate D2E/DX2 analytically ! ! D23 D(2,5,9,11) -177.9083 calculate D2E/DX2 analytically ! ! D24 D(2,5,9,12) 66.3344 calculate D2E/DX2 analytically ! ! D25 D(7,5,9,10) -177.9083 calculate D2E/DX2 analytically ! ! D26 D(7,5,9,11) 59.1836 calculate D2E/DX2 analytically ! ! D27 D(7,5,9,12) -56.5736 calculate D2E/DX2 analytically ! ! D28 D(8,5,9,10) 66.3344 calculate D2E/DX2 analytically ! ! D29 D(8,5,9,11) -56.5736 calculate D2E/DX2 analytically ! ! D30 D(8,5,9,12) -172.3308 calculate D2E/DX2 analytically ! ! D31 D(5,9,10,13) 68.4778 calculate D2E/DX2 analytically ! ! D32 D(5,9,10,14) -91.2134 calculate D2E/DX2 analytically ! ! D33 D(11,9,10,13) 177.7937 calculate D2E/DX2 analytically ! ! D34 D(11,9,10,14) 18.1026 calculate D2E/DX2 analytically ! ! D35 D(12,9,10,13) -35.7954 calculate D2E/DX2 analytically ! ! D36 D(12,9,10,14) 164.5134 calculate D2E/DX2 analytically ! ! D37 D(9,10,13,1) -68.4778 calculate D2E/DX2 analytically ! ! D38 D(9,10,13,15) -177.7937 calculate D2E/DX2 analytically ! ! D39 D(9,10,13,16) 35.7954 calculate D2E/DX2 analytically ! ! D40 D(14,10,13,1) 91.2134 calculate D2E/DX2 analytically ! ! D41 D(14,10,13,15) -18.1026 calculate D2E/DX2 analytically ! ! D42 D(14,10,13,16) -164.5134 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.852273 0.727273 0.000000 2 6 0 -2.480145 1.012496 -1.206123 3 1 0 -2.374588 0.924758 0.919747 4 1 0 -0.787226 0.847828 0.071386 5 6 0 -1.852273 0.727273 -2.412246 6 1 0 -3.548820 1.136519 -1.206123 7 1 0 -2.374588 0.924758 -3.331993 8 1 0 -0.787226 0.847828 -2.483632 9 6 0 -1.852273 -1.292993 -2.412246 10 6 0 -1.224401 -1.578216 -1.206123 11 1 0 -1.329958 -1.490478 -3.331993 12 1 0 -2.917320 -1.413548 -2.483632 13 6 0 -1.852273 -1.292993 0.000000 14 1 0 -0.155726 -1.702239 -1.206123 15 1 0 -1.329958 -1.490478 0.919747 16 1 0 -2.917320 -1.413548 0.071386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389355 0.000000 3 H 1.075987 2.130297 0.000000 4 H 1.074223 2.127233 1.801486 0.000000 5 C 2.412246 1.389355 3.378460 2.705048 0.000000 6 H 2.121435 1.075848 2.437824 3.056431 2.121435 7 H 3.378460 2.130297 4.251740 3.756145 1.075987 8 H 2.705048 2.127233 3.756145 2.555018 1.074223 9 C 3.146491 2.676609 4.036510 3.447589 2.020266 10 C 2.676609 2.879007 3.479530 2.776480 2.676609 11 H 4.036510 3.479530 5.000191 4.164759 2.457065 12 H 3.447589 2.776480 4.164759 4.022342 2.392182 13 C 2.020266 2.676609 2.457065 2.392182 3.146491 14 H 3.199302 3.573893 4.042745 2.921243 3.199302 15 H 2.457065 3.479530 2.631467 2.545967 4.036510 16 H 2.392182 2.776480 2.545967 3.106625 3.447589 6 7 8 9 10 6 H 0.000000 7 H 2.437824 0.000000 8 H 3.056431 1.801486 0.000000 9 C 3.199302 2.457065 2.392182 0.000000 10 C 3.573893 3.479530 2.776480 1.389355 0.000000 11 H 4.042745 2.631467 2.545967 1.075987 2.130297 12 H 2.921243 2.545967 3.106625 1.074223 2.127233 13 C 3.199302 4.036510 3.447589 2.412246 1.389355 14 H 4.423984 4.042745 2.921243 2.121435 1.075848 15 H 4.042745 5.000191 4.164759 3.378460 2.130297 16 H 2.921243 4.164759 4.022342 2.705048 2.127233 11 12 13 14 15 11 H 0.000000 12 H 1.801486 0.000000 13 C 3.378460 2.705048 0.000000 14 H 2.437824 3.056431 2.121435 0.000000 15 H 4.251740 3.756145 1.075987 2.437824 0.000000 16 H 3.756145 2.555018 1.074223 3.056431 1.801486 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 0.000000 1.010133 1.206123 2 6 0 -0.627872 1.295356 0.000000 3 1 0 -0.522315 1.207618 2.125870 4 1 0 1.065047 1.130688 1.277509 5 6 0 0.000000 1.010133 -1.206123 6 1 0 -1.696547 1.419379 0.000000 7 1 0 -0.522315 1.207618 -2.125870 8 1 0 1.065047 1.130688 -1.277509 9 6 0 0.000000 -1.010133 -1.206123 10 6 0 0.627872 -1.295356 0.000000 11 1 0 0.522315 -1.207618 -2.125870 12 1 0 -1.065047 -1.130688 -1.277509 13 6 0 0.000000 -1.010133 1.206123 14 1 0 1.696547 -1.419379 0.000000 15 1 0 0.522315 -1.207618 2.125870 16 1 0 -1.065047 -1.130688 1.277509 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908171 4.0340725 2.4719788 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of AG symmetry. There are 23 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 32 symmetry adapted cartesian basis functions of BU symmetry. There are 32 symmetry adapted basis functions of AG symmetry. There are 23 symmetry adapted basis functions of BG symmetry. There are 23 symmetry adapted basis functions of AU symmetry. There are 32 symmetry adapted basis functions of BU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7638530363 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.84D-03 NBF= 32 23 23 32 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 32 23 23 32 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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 (BU) (AG) (BG) (AU) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (AG) (BU) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (BU) (AU) (AG) (BU) (AG) (BG) (AU) (BG) (BU) (BU) (AG) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (BG) (AG) (BU) (AG) (AU) (BU) (AU) (AG) (BG) (AG) (AG) (BG) (BU) (AU) (BU) (AG) (BU) (AU) (BG) (AG) (BG) (BU) (AU) (AG) (AU) (BU) (AU) (BU) (AG) (BU) (BG) (AG) (BG) (AU) (AG) (AG) (BG) (BU) (AU) (AU) (BU) (AG) (BU) (BG) (BG) (BG) (AG) (BU) (AG) (BU) (AU) (AU) (AG) (BU) (BG) (BG) (AU) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=23377770. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.554439635 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=23326266. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 15 vectors produced by pass 0 Test12= 1.11D-14 5.56D-09 XBig12= 9.92D-02 1.42D-01. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.11D-14 5.56D-09 XBig12= 2.59D-02 6.81D-02. 15 vectors produced by pass 2 Test12= 1.11D-14 5.56D-09 XBig12= 5.59D-04 4.59D-03. 15 vectors produced by pass 3 Test12= 1.11D-14 5.56D-09 XBig12= 6.83D-06 5.06D-04. 15 vectors produced by pass 4 Test12= 1.11D-14 5.56D-09 XBig12= 9.10D-08 3.78D-05. 15 vectors produced by pass 5 Test12= 1.11D-14 5.56D-09 XBig12= 3.74D-10 4.50D-06. 12 vectors produced by pass 6 Test12= 1.11D-14 5.56D-09 XBig12= 1.05D-12 2.35D-07. 2 vectors produced by pass 7 Test12= 1.11D-14 5.56D-09 XBig12= 2.49D-15 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 104 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 (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (BU) (AG) (AG) (BG) (AU) (BG) (BU) (AG) (BU) (BG) (AU) (BU) (BG) (AU) (AG) (BG) (BU) (AG) (BU) (AU) (AG) (BU) (AG) (AU) (AG) (BG) (AG) (BG) (AU) (BU) (BU) (AG) (BU) (AU) (BG) (AG) (BG) (BU) (AU) (AG) (BU) (AU) (BU) (AU) (AG) (BU) (BG) (AG) (BG) (AU) (AG) (AG) (BG) (BU) (AU) (AU) (BU) (AG) (BU) (BG) (BG) (AG) (BG) (BU) (AG) (BU) (AU) (AU) (AG) (BU) (BG) (BG) (AU) (AG) (BU) (AG) (AU) (BU) (BG) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18064 -10.18064 -10.18063 -10.18063 -10.16428 Alpha occ. eigenvalues -- -10.16428 -0.80946 -0.75409 -0.69866 -0.63355 Alpha occ. eigenvalues -- -0.55681 -0.54562 -0.47460 -0.45424 -0.43561 Alpha occ. eigenvalues -- -0.40531 -0.37429 -0.36276 -0.35925 -0.35143 Alpha occ. eigenvalues -- -0.33799 -0.25146 -0.19859 Alpha virt. eigenvalues -- 0.00312 0.05046 0.11108 0.11490 0.13352 Alpha virt. eigenvalues -- 0.14412 0.15283 0.15848 0.19322 0.19535 Alpha virt. eigenvalues -- 0.20365 0.20561 0.22945 0.31504 0.32005 Alpha virt. eigenvalues -- 0.36203 0.36529 0.50412 0.50713 0.51348 Alpha virt. eigenvalues -- 0.52551 0.57459 0.57532 0.60768 0.63212 Alpha virt. eigenvalues -- 0.63414 0.65702 0.67283 0.73339 0.75322 Alpha virt. eigenvalues -- 0.80035 0.81745 0.82561 0.85337 0.87109 Alpha virt. eigenvalues -- 0.87622 0.88492 0.91305 0.95033 0.95387 Alpha virt. eigenvalues -- 0.96050 0.97172 0.99107 1.07665 1.17170 Alpha virt. eigenvalues -- 1.18915 1.22752 1.23602 1.37995 1.39784 Alpha virt. eigenvalues -- 1.41920 1.54296 1.56243 1.56338 1.73330 Alpha virt. eigenvalues -- 1.74442 1.74764 1.79711 1.81828 1.90151 Alpha virt. eigenvalues -- 1.99397 2.02585 2.04842 2.07414 2.08741 Alpha virt. eigenvalues -- 2.10250 2.24507 2.27064 2.27310 2.27776 Alpha virt. eigenvalues -- 2.30205 2.31000 2.33046 2.50872 2.54258 Alpha virt. eigenvalues -- 2.60306 2.60498 2.77896 2.81345 2.86774 Alpha virt. eigenvalues -- 2.89735 4.17400 4.27038 4.28240 4.41863 Alpha virt. eigenvalues -- 4.42272 4.51021 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.088418 0.566618 0.362201 0.377057 -0.046217 -0.054894 2 C 0.566618 4.786372 -0.028270 -0.033461 0.566618 0.379936 3 H 0.362201 -0.028270 0.574584 -0.042428 0.005823 -0.007545 4 H 0.377057 -0.033461 -0.042428 0.571769 -0.009280 0.005996 5 C -0.046217 0.566618 0.005823 -0.009280 5.088418 -0.054894 6 H -0.054894 0.379936 -0.007545 0.005996 -0.054894 0.617803 7 H 0.005823 -0.028270 -0.000231 -0.000096 0.362201 -0.007545 8 H -0.009280 -0.033461 -0.000096 0.005329 0.377057 0.005996 9 C -0.023391 -0.038345 0.000595 -0.000207 0.137361 -0.001127 10 C -0.038345 -0.052444 0.001937 -0.006981 -0.038345 -0.000374 11 H 0.000595 0.001937 -0.000002 -0.000044 -0.008704 -0.000045 12 H -0.000207 -0.006981 -0.000044 0.000080 -0.020641 0.001553 13 C 0.137361 -0.038345 -0.008704 -0.020641 -0.023391 -0.001127 14 H -0.001127 -0.000374 -0.000045 0.001553 -0.001127 0.000027 15 H -0.008704 0.001937 -0.000775 -0.002026 0.000595 -0.000045 16 H -0.020641 -0.006981 -0.002026 0.002261 -0.000207 0.001553 7 8 9 10 11 12 1 C 0.005823 -0.009280 -0.023391 -0.038345 0.000595 -0.000207 2 C -0.028270 -0.033461 -0.038345 -0.052444 0.001937 -0.006981 3 H -0.000231 -0.000096 0.000595 0.001937 -0.000002 -0.000044 4 H -0.000096 0.005329 -0.000207 -0.006981 -0.000044 0.000080 5 C 0.362201 0.377057 0.137361 -0.038345 -0.008704 -0.020641 6 H -0.007545 0.005996 -0.001127 -0.000374 -0.000045 0.001553 7 H 0.574584 -0.042428 -0.008704 0.001937 -0.000775 -0.002026 8 H -0.042428 0.571769 -0.020641 -0.006981 -0.002026 0.002261 9 C -0.008704 -0.020641 5.088418 0.566618 0.362201 0.377057 10 C 0.001937 -0.006981 0.566618 4.786372 -0.028270 -0.033461 11 H -0.000775 -0.002026 0.362201 -0.028270 0.574584 -0.042428 12 H -0.002026 0.002261 0.377057 -0.033461 -0.042428 0.571769 13 C 0.000595 -0.000207 -0.046217 0.566618 0.005823 -0.009280 14 H -0.000045 0.001553 -0.054894 0.379936 -0.007545 0.005996 15 H -0.000002 -0.000044 0.005823 -0.028270 -0.000231 -0.000096 16 H -0.000044 0.000080 -0.009280 -0.033461 -0.000096 0.005329 13 14 15 16 1 C 0.137361 -0.001127 -0.008704 -0.020641 2 C -0.038345 -0.000374 0.001937 -0.006981 3 H -0.008704 -0.000045 -0.000775 -0.002026 4 H -0.020641 0.001553 -0.002026 0.002261 5 C -0.023391 -0.001127 0.000595 -0.000207 6 H -0.001127 0.000027 -0.000045 0.001553 7 H 0.000595 -0.000045 -0.000002 -0.000044 8 H -0.000207 0.001553 -0.000044 0.000080 9 C -0.046217 -0.054894 0.005823 -0.009280 10 C 0.566618 0.379936 -0.028270 -0.033461 11 H 0.005823 -0.007545 -0.000231 -0.000096 12 H -0.009280 0.005996 -0.000096 0.005329 13 C 5.088418 -0.054894 0.362201 0.377057 14 H -0.054894 0.617803 -0.007545 0.005996 15 H 0.362201 -0.007545 0.574584 -0.042428 16 H 0.377057 0.005996 -0.042428 0.571769 Mulliken charges: 1 1 C -0.335267 2 C -0.036488 3 H 0.145025 4 H 0.151120 5 C -0.335267 6 H 0.114731 7 H 0.145025 8 H 0.151120 9 C -0.335267 10 C -0.036488 11 H 0.145025 12 H 0.151120 13 C -0.335267 14 H 0.114731 15 H 0.145025 16 H 0.151120 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039121 2 C 0.078243 5 C -0.039121 9 C -0.039121 10 C 0.078243 13 C -0.039121 APT charges: 1 1 C -0.870133 2 C -0.409461 3 H 0.496941 4 H 0.367101 5 C -0.870133 6 H 0.421642 7 H 0.496941 8 H 0.367101 9 C -0.870133 10 C -0.409461 11 H 0.496941 12 H 0.367101 13 C -0.870133 14 H 0.421642 15 H 0.496941 16 H 0.367101 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.006090 2 C 0.012181 5 C -0.006090 9 C -0.006090 10 C 0.012181 13 C -0.006090 Electronic spatial extent (au): = 567.5445 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= -35.6904 YY= -42.6486 ZZ= -35.4643 XY= 0.0062 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2440 YY= -4.7141 ZZ= 2.4701 XY= 0.0062 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= -105.4446 YYYY= -373.8958 ZZZZ= -312.3793 XXXY= 29.2359 XXXZ= 0.0000 YYYX= 32.9424 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -71.5180 XXZZ= -70.1175 YYZZ= -109.9451 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 7.2020 N-N= 2.317638530363D+02 E-N=-1.005922823740D+03 KE= 2.325123648235D+02 Symmetry AG KE= 7.508308939985D+01 Symmetry BG KE= 3.963724214849D+01 Symmetry AU KE= 4.169252643945D+01 Symmetry BU KE= 7.609950683571D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 86.270 -21.546 115.279 0.000 0.000 120.952 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 -0.002630559 -0.006575099 0.001930790 2 6 0.001695399 0.009662804 0.000000000 3 1 -0.003604023 0.002936494 0.008032163 4 1 0.009137742 0.001714668 0.001101122 5 6 -0.002630559 -0.006575099 -0.001930790 6 1 -0.010133559 -0.000004829 0.000000000 7 1 -0.003604023 0.002936494 -0.008032163 8 1 0.009137742 0.001714668 -0.001101122 9 6 0.002630559 0.006575099 -0.001930790 10 6 -0.001695399 -0.009662804 0.000000000 11 1 0.003604023 -0.002936494 -0.008032163 12 1 -0.009137742 -0.001714668 -0.001101122 13 6 0.002630559 0.006575099 0.001930790 14 1 0.010133559 0.000004829 0.000000000 15 1 0.003604023 -0.002936494 0.008032163 16 1 -0.009137742 -0.001714668 0.001101122 ------------------------------------------------------------------- Cartesian Forces: Max 0.010133559 RMS 0.005221149 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012501450 RMS 0.004202612 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 --- -0.03906 0.00496 0.00811 0.00985 0.01197 Eigenvalues --- 0.01533 0.02505 0.02650 0.03849 0.03974 Eigenvalues --- 0.04176 0.04305 0.05349 0.05422 0.05508 Eigenvalues --- 0.05604 0.05684 0.05857 0.06169 0.06864 Eigenvalues --- 0.06991 0.07276 0.08339 0.10894 0.11924 Eigenvalues --- 0.13775 0.14595 0.15204 0.37509 0.37934 Eigenvalues --- 0.38055 0.38163 0.38190 0.38303 0.38311 Eigenvalues --- 0.38597 0.38672 0.38735 0.38931 0.45531 Eigenvalues --- 0.49243 0.51959 Eigenvectors required to have negative eigenvalues: R9 R4 D33 D16 D38 1 -0.56560 0.56560 0.11311 0.11311 0.11311 D1 D34 D19 D41 D2 1 0.11311 0.11021 0.11021 0.11021 0.11021 RFO step: Lambda0=0.000000000D+00 Lambda=-4.45820981D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01630249 RMS(Int)= 0.00044471 Iteration 2 RMS(Cart)= 0.00032403 RMS(Int)= 0.00026739 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00026739 ClnCor: largest displacement from symmetrization is 1.95D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62550 0.01250 0.00000 0.02802 0.02802 2.65352 R2 2.03332 0.00915 0.00000 0.02420 0.02420 2.05752 R3 2.02999 0.00933 0.00000 0.02483 0.02483 2.05482 R4 3.81775 0.00291 0.00000 -0.04200 -0.04200 3.77575 R5 2.62550 0.01250 0.00000 0.02802 0.02802 2.65352 R6 2.03306 0.01006 0.00000 0.02600 0.02600 2.05906 R7 2.03332 0.00915 0.00000 0.02420 0.02420 2.05752 R8 2.02999 0.00933 0.00000 0.02483 0.02483 2.05482 R9 3.81775 0.00291 0.00000 -0.04200 -0.04200 3.77575 R10 2.62550 0.01250 0.00000 0.02802 0.02802 2.65352 R11 2.03332 0.00915 0.00000 0.02420 0.02420 2.05752 R12 2.02999 0.00933 0.00000 0.02483 0.02483 2.05482 R13 2.62550 0.01250 0.00000 0.02802 0.02802 2.65352 R14 2.03306 0.01006 0.00000 0.02600 0.02600 2.05906 R15 2.03332 0.00915 0.00000 0.02420 0.02420 2.05752 R16 2.02999 0.00933 0.00000 0.02483 0.02483 2.05482 A1 2.07717 0.00004 0.00000 -0.00672 -0.00740 2.06977 A2 2.07454 -0.00029 0.00000 -0.01013 -0.01064 2.06390 A3 1.77756 0.00058 0.00000 0.02087 0.02086 1.79842 A4 1.98655 -0.00044 0.00000 -0.01510 -0.01562 1.97093 A5 1.75538 0.00087 0.00000 0.02417 0.02414 1.77953 A6 1.68326 -0.00025 0.00000 0.01144 0.01156 1.69482 A7 2.10279 0.00016 0.00000 -0.00436 -0.00498 2.09781 A8 2.06300 -0.00024 0.00000 -0.00622 -0.00658 2.05642 A9 2.06300 -0.00024 0.00000 -0.00622 -0.00658 2.05642 A10 2.07717 0.00004 0.00000 -0.00672 -0.00740 2.06977 A11 2.07454 -0.00029 0.00000 -0.01013 -0.01064 2.06390 A12 1.77756 0.00058 0.00000 0.02087 0.02086 1.79842 A13 1.98655 -0.00044 0.00000 -0.01510 -0.01562 1.97093 A14 1.75538 0.00087 0.00000 0.02417 0.02414 1.77953 A15 1.68326 -0.00025 0.00000 0.01144 0.01156 1.69482 A16 1.77756 0.00058 0.00000 0.02087 0.02086 1.79842 A17 1.75538 0.00087 0.00000 0.02417 0.02414 1.77953 A18 1.68326 -0.00025 0.00000 0.01144 0.01156 1.69482 A19 2.07717 0.00004 0.00000 -0.00672 -0.00740 2.06977 A20 2.07454 -0.00029 0.00000 -0.01013 -0.01064 2.06390 A21 1.98655 -0.00044 0.00000 -0.01510 -0.01562 1.97093 A22 2.10279 0.00016 0.00000 -0.00436 -0.00498 2.09781 A23 2.06300 -0.00024 0.00000 -0.00622 -0.00658 2.05642 A24 2.06300 -0.00024 0.00000 -0.00622 -0.00658 2.05642 A25 1.77756 0.00058 0.00000 0.02087 0.02086 1.79842 A26 1.75538 0.00087 0.00000 0.02417 0.02414 1.77953 A27 1.68326 -0.00025 0.00000 0.01144 0.01156 1.69482 A28 2.07717 0.00004 0.00000 -0.00672 -0.00740 2.06977 A29 2.07454 -0.00029 0.00000 -0.01013 -0.01064 2.06390 A30 1.98655 -0.00044 0.00000 -0.01510 -0.01562 1.97093 D1 -3.10309 -0.00025 0.00000 -0.00144 -0.00130 -3.10439 D2 -0.31595 -0.00130 0.00000 -0.05544 -0.05524 -0.37119 D3 0.62475 0.00117 0.00000 0.06203 0.06180 0.68655 D4 -2.87130 0.00012 0.00000 0.00803 0.00786 -2.86344 D5 -1.19516 0.00121 0.00000 0.03897 0.03894 -1.15623 D6 1.59197 0.00016 0.00000 -0.01503 -0.01500 1.57698 D7 0.95994 -0.00064 0.00000 -0.01203 -0.01229 0.94764 D8 3.10509 -0.00006 0.00000 -0.00288 -0.00290 3.10218 D9 -1.15775 -0.00040 0.00000 -0.01038 -0.01054 -1.16829 D10 3.10509 -0.00006 0.00000 -0.00288 -0.00290 3.10218 D11 -1.03295 0.00051 0.00000 0.00628 0.00649 -1.02646 D12 0.98740 0.00017 0.00000 -0.00122 -0.00114 0.98625 D13 -1.15775 -0.00040 0.00000 -0.01038 -0.01054 -1.16829 D14 0.98740 0.00017 0.00000 -0.00122 -0.00114 0.98625 D15 3.00774 -0.00017 0.00000 -0.00872 -0.00878 2.99896 D16 3.10309 0.00025 0.00000 0.00144 0.00130 3.10439 D17 -0.62475 -0.00117 0.00000 -0.06203 -0.06180 -0.68655 D18 1.19516 -0.00121 0.00000 -0.03897 -0.03894 1.15623 D19 0.31595 0.00130 0.00000 0.05544 0.05524 0.37119 D20 2.87130 -0.00012 0.00000 -0.00803 -0.00786 2.86344 D21 -1.59197 -0.00016 0.00000 0.01503 0.01500 -1.57698 D22 -0.95994 0.00064 0.00000 0.01203 0.01229 -0.94764 D23 -3.10509 0.00006 0.00000 0.00288 0.00290 -3.10218 D24 1.15775 0.00040 0.00000 0.01038 0.01054 1.16829 D25 -3.10509 0.00006 0.00000 0.00288 0.00290 -3.10218 D26 1.03295 -0.00051 0.00000 -0.00628 -0.00649 1.02646 D27 -0.98740 -0.00017 0.00000 0.00122 0.00114 -0.98625 D28 1.15775 0.00040 0.00000 0.01038 0.01054 1.16829 D29 -0.98740 -0.00017 0.00000 0.00122 0.00114 -0.98625 D30 -3.00774 0.00017 0.00000 0.00872 0.00878 -2.99896 D31 1.19516 -0.00121 0.00000 -0.03897 -0.03894 1.15623 D32 -1.59197 -0.00016 0.00000 0.01503 0.01500 -1.57698 D33 3.10309 0.00025 0.00000 0.00144 0.00130 3.10439 D34 0.31595 0.00130 0.00000 0.05544 0.05524 0.37119 D35 -0.62475 -0.00117 0.00000 -0.06203 -0.06180 -0.68655 D36 2.87130 -0.00012 0.00000 -0.00803 -0.00786 2.86344 D37 -1.19516 0.00121 0.00000 0.03897 0.03894 -1.15623 D38 -3.10309 -0.00025 0.00000 -0.00144 -0.00130 -3.10439 D39 0.62475 0.00117 0.00000 0.06203 0.06180 0.68655 D40 1.59197 0.00016 0.00000 -0.01503 -0.01500 1.57698 D41 -0.31595 -0.00130 0.00000 -0.05544 -0.05524 -0.37119 D42 -2.87130 0.00012 0.00000 0.00803 0.00786 -2.86344 Item Value Threshold Converged? Maximum Force 0.012501 0.000450 NO RMS Force 0.004203 0.000300 NO Maximum Displacement 0.036494 0.001800 NO RMS Displacement 0.016170 0.001200 NO Predicted change in Energy=-2.351756D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.856125 0.716152 0.011131 2 6 0 -2.481530 1.030614 -1.206123 3 1 0 -2.379978 0.939750 0.939059 4 1 0 -0.780383 0.854817 0.088015 5 6 0 -1.856125 0.716152 -2.423377 6 1 0 -3.564904 1.147007 -1.206123 7 1 0 -2.379978 0.939750 -3.351305 8 1 0 -0.780383 0.854817 -2.500261 9 6 0 -1.848420 -1.281873 -2.423377 10 6 0 -1.223016 -1.596335 -1.206123 11 1 0 -1.324568 -1.505471 -3.351305 12 1 0 -2.924162 -1.420537 -2.500261 13 6 0 -1.848420 -1.281873 0.011131 14 1 0 -0.139642 -1.712728 -1.206123 15 1 0 -1.324568 -1.505471 0.939059 16 1 0 -2.924162 -1.420537 0.088015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404181 0.000000 3 H 1.088792 2.149506 0.000000 4 H 1.087364 2.144667 1.813889 0.000000 5 C 2.434508 1.404181 3.410336 2.735606 0.000000 6 H 2.141791 1.089608 2.459433 3.084433 2.141791 7 H 3.410336 2.149506 4.290364 3.794053 1.088792 8 H 2.735606 2.144667 3.794053 2.588276 1.087364 9 C 3.149443 2.688890 4.064989 3.466011 1.998040 10 C 2.688890 2.912854 3.517399 2.806931 2.688890 11 H 4.064989 3.517399 5.049774 4.206663 2.465606 12 H 3.466011 2.806931 4.206663 4.058596 2.389991 13 C 1.998040 2.688890 2.465606 2.389991 3.149443 14 H 3.213640 3.606988 4.081244 2.945781 3.213640 15 H 2.465606 3.517399 2.663268 2.567366 4.064989 16 H 2.389991 2.806931 2.567366 3.126184 3.466011 6 7 8 9 10 6 H 0.000000 7 H 2.459433 0.000000 8 H 3.084433 1.813889 0.000000 9 C 3.213640 2.465606 2.389991 0.000000 10 C 3.606988 3.517399 2.806931 1.404181 0.000000 11 H 4.081244 2.663268 2.567366 1.088792 2.149506 12 H 2.945781 2.567366 3.126184 1.087364 2.144667 13 C 3.213640 4.064989 3.466011 2.434508 1.404181 14 H 4.462119 4.081244 2.945781 2.141791 1.089608 15 H 4.081244 5.049774 4.206663 3.410336 2.149506 16 H 2.945781 4.206663 4.058596 2.735606 2.144667 11 12 13 14 15 11 H 0.000000 12 H 1.813889 0.000000 13 C 3.410336 2.735606 0.000000 14 H 2.459433 3.084433 2.141791 0.000000 15 H 4.290364 3.794053 1.088792 2.459433 0.000000 16 H 3.794053 2.588276 1.087364 3.084433 1.813889 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 0.000000 0.999020 1.217254 2 6 0 -0.624187 1.315891 0.000000 3 1 0 -0.522986 1.224637 2.145182 4 1 0 1.076269 1.133535 1.294138 5 6 0 0.000000 0.999020 -1.217254 6 1 0 -1.707104 1.436461 0.000000 7 1 0 -0.522986 1.224637 -2.145182 8 1 0 1.076269 1.133535 -1.294138 9 6 0 0.000000 -0.999020 -1.217254 10 6 0 0.624187 -1.315891 0.000000 11 1 0 0.522986 -1.224637 -2.145182 12 1 0 -1.076269 -1.133535 -1.294138 13 6 0 0.000000 -0.999020 1.217254 14 1 0 1.707104 -1.436461 0.000000 15 1 0 0.522986 -1.224637 2.145182 16 1 0 -1.076269 -1.133535 1.294138 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5183235 4.0158715 2.4432857 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of AG symmetry. There are 23 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 32 symmetry adapted cartesian basis functions of BU symmetry. There are 32 symmetry adapted basis functions of AG symmetry. There are 23 symmetry adapted basis functions of BG symmetry. There are 23 symmetry adapted basis functions of AU symmetry. There are 32 symmetry adapted basis functions of BU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.1812358081 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.08D-03 NBF= 32 23 23 32 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 32 23 23 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yw10612\Desktop\Year 3\computational lab\part a\part 2\g\chair 631 frequency.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 0.002047 Ang= 0.23 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (BG) (BU) (BU) (AG) (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) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (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) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=23377770. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556851923 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0101 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 -0.000391075 -0.001437227 0.000196848 2 6 0.000421212 0.001577465 0.000000000 3 1 -0.000107879 0.000254730 0.000415431 4 1 0.000448867 0.000259867 0.000156822 5 6 -0.000391075 -0.001437227 -0.000196848 6 1 -0.000557057 -0.000271208 0.000000000 7 1 -0.000107879 0.000254730 -0.000415431 8 1 0.000448867 0.000259867 -0.000156822 9 6 0.000391075 0.001437227 -0.000196848 10 6 -0.000421212 -0.001577465 0.000000000 11 1 0.000107879 -0.000254730 -0.000415431 12 1 -0.000448867 -0.000259867 -0.000156822 13 6 0.000391075 0.001437227 0.000196848 14 1 0.000557057 0.000271208 0.000000000 15 1 0.000107879 -0.000254730 0.000415431 16 1 -0.000448867 -0.000259867 0.000156822 ------------------------------------------------------------------- Cartesian Forces: Max 0.001577465 RMS 0.000600338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000842474 RMS 0.000266182 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 --- -0.03905 0.00496 0.00860 0.01022 0.01197 Eigenvalues --- 0.01537 0.02505 0.02649 0.03847 0.03972 Eigenvalues --- 0.04173 0.04310 0.05348 0.05428 0.05506 Eigenvalues --- 0.05601 0.05681 0.05856 0.06170 0.06860 Eigenvalues --- 0.06988 0.07274 0.08364 0.10886 0.11905 Eigenvalues --- 0.13762 0.14595 0.15194 0.37506 0.37934 Eigenvalues --- 0.37969 0.38162 0.38190 0.38293 0.38310 Eigenvalues --- 0.38518 0.38597 0.38672 0.38930 0.45528 Eigenvalues --- 0.49243 0.51526 Eigenvectors required to have negative eigenvalues: R9 R4 D33 D16 D38 1 -0.56720 0.56720 0.11115 0.11115 0.11115 D1 D34 D19 D41 D2 1 0.11115 0.10796 0.10796 0.10796 0.10796 RFO step: Lambda0=0.000000000D+00 Lambda=-1.33792282D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00588101 RMS(Int)= 0.00007192 Iteration 2 RMS(Cart)= 0.00005202 RMS(Int)= 0.00005143 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005143 ClnCor: largest displacement from symmetrization is 1.01D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65352 0.00084 0.00000 0.00512 0.00512 2.65864 R2 2.05752 0.00046 0.00000 0.00205 0.00205 2.05957 R3 2.05482 0.00049 0.00000 0.00222 0.00222 2.05704 R4 3.77575 -0.00027 0.00000 -0.04668 -0.04668 3.72907 R5 2.65352 0.00084 0.00000 0.00512 0.00512 2.65864 R6 2.05906 0.00052 0.00000 0.00180 0.00180 2.06086 R7 2.05752 0.00046 0.00000 0.00205 0.00205 2.05957 R8 2.05482 0.00049 0.00000 0.00222 0.00222 2.05704 R9 3.77575 -0.00027 0.00000 -0.04668 -0.04668 3.72907 R10 2.65352 0.00084 0.00000 0.00512 0.00512 2.65864 R11 2.05752 0.00046 0.00000 0.00205 0.00205 2.05957 R12 2.05482 0.00049 0.00000 0.00222 0.00222 2.05704 R13 2.65352 0.00084 0.00000 0.00512 0.00512 2.65864 R14 2.05906 0.00052 0.00000 0.00180 0.00180 2.06086 R15 2.05752 0.00046 0.00000 0.00205 0.00205 2.05957 R16 2.05482 0.00049 0.00000 0.00222 0.00222 2.05704 A1 2.06977 0.00002 0.00000 -0.00460 -0.00469 2.06508 A2 2.06390 -0.00007 0.00000 -0.00414 -0.00427 2.05963 A3 1.79842 0.00009 0.00000 0.00888 0.00890 1.80732 A4 1.97093 -0.00009 0.00000 -0.00642 -0.00652 1.96441 A5 1.77953 0.00009 0.00000 0.00646 0.00646 1.78599 A6 1.69482 0.00005 0.00000 0.00912 0.00913 1.70395 A7 2.09781 0.00004 0.00000 -0.00406 -0.00420 2.09361 A8 2.05642 -0.00006 0.00000 -0.00238 -0.00246 2.05397 A9 2.05642 -0.00006 0.00000 -0.00238 -0.00246 2.05397 A10 2.06977 0.00002 0.00000 -0.00460 -0.00469 2.06508 A11 2.06390 -0.00007 0.00000 -0.00414 -0.00427 2.05963 A12 1.79842 0.00009 0.00000 0.00888 0.00890 1.80732 A13 1.97093 -0.00009 0.00000 -0.00642 -0.00652 1.96441 A14 1.77953 0.00009 0.00000 0.00646 0.00646 1.78599 A15 1.69482 0.00005 0.00000 0.00912 0.00913 1.70395 A16 1.79842 0.00009 0.00000 0.00888 0.00890 1.80732 A17 1.77953 0.00009 0.00000 0.00646 0.00646 1.78599 A18 1.69482 0.00005 0.00000 0.00912 0.00913 1.70395 A19 2.06977 0.00002 0.00000 -0.00460 -0.00469 2.06508 A20 2.06390 -0.00007 0.00000 -0.00414 -0.00427 2.05963 A21 1.97093 -0.00009 0.00000 -0.00642 -0.00652 1.96441 A22 2.09781 0.00004 0.00000 -0.00406 -0.00420 2.09361 A23 2.05642 -0.00006 0.00000 -0.00238 -0.00246 2.05397 A24 2.05642 -0.00006 0.00000 -0.00238 -0.00246 2.05397 A25 1.79842 0.00009 0.00000 0.00888 0.00890 1.80732 A26 1.77953 0.00009 0.00000 0.00646 0.00646 1.78599 A27 1.69482 0.00005 0.00000 0.00912 0.00913 1.70395 A28 2.06977 0.00002 0.00000 -0.00460 -0.00469 2.06508 A29 2.06390 -0.00007 0.00000 -0.00414 -0.00427 2.05963 A30 1.97093 -0.00009 0.00000 -0.00642 -0.00652 1.96441 D1 -3.10439 0.00002 0.00000 0.00388 0.00390 -3.10049 D2 -0.37119 -0.00024 0.00000 -0.02033 -0.02029 -0.39148 D3 0.68655 0.00027 0.00000 0.03057 0.03052 0.71706 D4 -2.86344 0.00002 0.00000 0.00635 0.00633 -2.85711 D5 -1.15623 0.00019 0.00000 0.01571 0.01569 -1.14054 D6 1.57698 -0.00007 0.00000 -0.00851 -0.00850 1.56847 D7 0.94764 -0.00012 0.00000 -0.00347 -0.00349 0.94416 D8 3.10218 -0.00003 0.00000 -0.00224 -0.00224 3.09994 D9 -1.16829 -0.00008 0.00000 -0.00476 -0.00478 -1.17307 D10 3.10218 -0.00003 0.00000 -0.00224 -0.00224 3.09994 D11 -1.02646 0.00006 0.00000 -0.00101 -0.00099 -1.02745 D12 0.98625 0.00000 0.00000 -0.00353 -0.00354 0.98271 D13 -1.16829 -0.00008 0.00000 -0.00476 -0.00478 -1.17307 D14 0.98625 0.00000 0.00000 -0.00353 -0.00354 0.98271 D15 2.99896 -0.00005 0.00000 -0.00605 -0.00608 2.99288 D16 3.10439 -0.00002 0.00000 -0.00388 -0.00390 3.10049 D17 -0.68655 -0.00027 0.00000 -0.03057 -0.03052 -0.71706 D18 1.15623 -0.00019 0.00000 -0.01571 -0.01569 1.14054 D19 0.37119 0.00024 0.00000 0.02033 0.02029 0.39148 D20 2.86344 -0.00002 0.00000 -0.00635 -0.00633 2.85711 D21 -1.57698 0.00007 0.00000 0.00851 0.00850 -1.56847 D22 -0.94764 0.00012 0.00000 0.00347 0.00349 -0.94416 D23 -3.10218 0.00003 0.00000 0.00224 0.00224 -3.09994 D24 1.16829 0.00008 0.00000 0.00476 0.00478 1.17307 D25 -3.10218 0.00003 0.00000 0.00224 0.00224 -3.09994 D26 1.02646 -0.00006 0.00000 0.00101 0.00099 1.02745 D27 -0.98625 0.00000 0.00000 0.00353 0.00354 -0.98271 D28 1.16829 0.00008 0.00000 0.00476 0.00478 1.17307 D29 -0.98625 0.00000 0.00000 0.00353 0.00354 -0.98271 D30 -2.99896 0.00005 0.00000 0.00605 0.00608 -2.99288 D31 1.15623 -0.00019 0.00000 -0.01571 -0.01569 1.14054 D32 -1.57698 0.00007 0.00000 0.00851 0.00850 -1.56847 D33 3.10439 -0.00002 0.00000 -0.00388 -0.00390 3.10049 D34 0.37119 0.00024 0.00000 0.02033 0.02029 0.39148 D35 -0.68655 -0.00027 0.00000 -0.03057 -0.03052 -0.71706 D36 2.86344 -0.00002 0.00000 -0.00635 -0.00633 2.85711 D37 -1.15623 0.00019 0.00000 0.01571 0.01569 -1.14054 D38 -3.10439 0.00002 0.00000 0.00388 0.00390 -3.10049 D39 0.68655 0.00027 0.00000 0.03057 0.03052 0.71706 D40 1.57698 -0.00007 0.00000 -0.00851 -0.00850 1.56847 D41 -0.37119 -0.00024 0.00000 -0.02033 -0.02029 -0.39148 D42 -2.86344 0.00002 0.00000 0.00635 0.00633 -2.85711 Item Value Threshold Converged? Maximum Force 0.000842 0.000450 NO RMS Force 0.000266 0.000300 YES Maximum Displacement 0.023336 0.001800 NO RMS Displacement 0.005874 0.001200 NO Predicted change in Energy=-6.776671D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.855878 0.703803 0.012002 2 6 0 -2.479034 1.031199 -1.206123 3 1 0 -2.379967 0.934617 0.939305 4 1 0 -0.780493 0.852251 0.092151 5 6 0 -1.855878 0.703803 -2.424248 6 1 0 -3.563768 1.143780 -1.206123 7 1 0 -2.379967 0.934617 -3.351551 8 1 0 -0.780493 0.852251 -2.504397 9 6 0 -1.848667 -1.269524 -2.424248 10 6 0 -1.225512 -1.596919 -1.206123 11 1 0 -1.324578 -1.500338 -3.351551 12 1 0 -2.924053 -1.417971 -2.504397 13 6 0 -1.848667 -1.269524 0.012002 14 1 0 -0.140777 -1.709500 -1.206123 15 1 0 -1.324578 -1.500338 0.939305 16 1 0 -2.924053 -1.417971 0.092151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406890 0.000000 3 H 1.089879 2.149885 0.000000 4 H 1.088538 2.145362 1.811843 0.000000 5 C 2.436250 1.406890 3.411955 2.740575 0.000000 6 H 2.143431 1.090561 2.459268 3.084984 2.143431 7 H 3.411955 2.149885 4.290857 3.797919 1.089879 8 H 2.740575 2.145362 3.797919 2.596547 1.088538 9 C 3.135184 2.678528 4.056354 3.460518 1.973340 10 C 2.678528 2.911755 3.513447 2.807488 2.678528 11 H 4.056354 3.513447 5.045226 4.205923 2.449573 12 H 3.460518 2.807488 4.205923 4.060889 2.376836 13 C 1.973340 2.678528 2.449573 2.376836 3.135184 14 H 3.201474 3.602621 4.075315 2.942332 3.201474 15 H 2.449573 3.513447 2.653837 2.558979 4.056354 16 H 2.376836 2.807488 2.558979 3.122300 3.460518 6 7 8 9 10 6 H 0.000000 7 H 2.459268 0.000000 8 H 3.084984 1.811843 0.000000 9 C 3.201474 2.449573 2.376836 0.000000 10 C 3.602621 3.513447 2.807488 1.406890 0.000000 11 H 4.075315 2.653837 2.558979 1.089879 2.149885 12 H 2.942332 2.558979 3.122300 1.088538 2.145362 13 C 3.201474 4.056354 3.460518 2.436250 1.406890 14 H 4.456240 4.075315 2.942332 2.143431 1.090561 15 H 4.075315 5.045226 4.205923 3.411955 2.149885 16 H 2.942332 4.205923 4.060889 2.740575 2.145362 11 12 13 14 15 11 H 0.000000 12 H 1.811843 0.000000 13 C 3.411955 2.740575 0.000000 14 H 2.459268 3.084984 2.143431 0.000000 15 H 4.290857 3.797919 1.089879 2.459268 0.000000 16 H 3.797919 2.596547 1.088538 3.084984 1.811843 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 0.000000 0.986670 1.218125 2 6 0 -0.621955 1.316340 0.000000 3 1 0 -0.523242 1.219398 2.145428 4 1 0 1.075921 1.131187 1.298274 5 6 0 0.000000 0.986670 -1.218125 6 1 0 -1.706271 1.432884 0.000000 7 1 0 -0.523242 1.219398 -2.145428 8 1 0 1.075921 1.131187 -1.298274 9 6 0 0.000000 -0.986670 -1.218125 10 6 0 0.621955 -1.316340 0.000000 11 1 0 0.523242 -1.219398 -2.145428 12 1 0 -1.075921 -1.131187 -1.298274 13 6 0 0.000000 -0.986670 1.218125 14 1 0 1.706271 -1.432884 0.000000 15 1 0 0.523242 -1.219398 2.145428 16 1 0 -1.075921 -1.131187 1.298274 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5166333 4.0583404 2.4558736 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of AG symmetry. There are 23 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 32 symmetry adapted cartesian basis functions of BU symmetry. There are 32 symmetry adapted basis functions of AG symmetry. There are 23 symmetry adapted basis functions of BG symmetry. There are 23 symmetry adapted basis functions of AU symmetry. There are 32 symmetry adapted basis functions of BU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5260471570 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.06D-03 NBF= 32 23 23 32 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 32 23 23 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yw10612\Desktop\Year 3\computational lab\part a\part 2\g\chair 631 frequency.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000165 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (BG) (BU) (BU) (AG) (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) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (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) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=23377770. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556929659 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0102 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 0.000031299 -0.000208101 0.000174504 2 6 -0.000090179 0.000179006 0.000000000 3 1 0.000028628 -0.000000717 -0.000023363 4 1 -0.000030752 0.000024079 0.000027737 5 6 0.000031299 -0.000208101 -0.000174504 6 1 0.000047401 -0.000050387 0.000000000 7 1 0.000028628 -0.000000717 0.000023363 8 1 -0.000030752 0.000024079 -0.000027737 9 6 -0.000031299 0.000208101 -0.000174504 10 6 0.000090179 -0.000179006 0.000000000 11 1 -0.000028628 0.000000717 0.000023363 12 1 0.000030752 -0.000024079 -0.000027737 13 6 -0.000031299 0.000208101 0.000174504 14 1 -0.000047401 0.000050387 0.000000000 15 1 -0.000028628 0.000000717 -0.000023363 16 1 0.000030752 -0.000024079 0.000027737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208101 RMS 0.000091687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000178987 RMS 0.000046383 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 --- -0.03903 0.00496 0.00745 0.00989 0.01197 Eigenvalues --- 0.01535 0.02504 0.02649 0.03846 0.03971 Eigenvalues --- 0.04171 0.04308 0.05346 0.05429 0.05503 Eigenvalues --- 0.05598 0.05679 0.05854 0.06170 0.06856 Eigenvalues --- 0.06985 0.07271 0.08366 0.10877 0.11883 Eigenvalues --- 0.13748 0.14585 0.15182 0.37503 0.37934 Eigenvalues --- 0.37970 0.38162 0.38190 0.38293 0.38310 Eigenvalues --- 0.38523 0.38597 0.38672 0.38930 0.45525 Eigenvalues --- 0.49242 0.51395 Eigenvectors required to have negative eigenvalues: R9 R4 D33 D16 D38 1 0.56757 -0.56757 -0.11044 -0.11044 -0.11044 D1 D34 D19 D41 D2 1 -0.11044 -0.10710 -0.10710 -0.10710 -0.10710 RFO step: Lambda0=0.000000000D+00 Lambda=-5.04281971D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00155722 RMS(Int)= 0.00000287 Iteration 2 RMS(Cart)= 0.00000215 RMS(Int)= 0.00000205 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000205 ClnCor: largest displacement from symmetrization is 8.56D-11 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65864 0.00018 0.00000 0.00117 0.00117 2.65981 R2 2.05957 -0.00003 0.00000 0.00008 0.00008 2.05965 R3 2.05704 -0.00002 0.00000 0.00012 0.00012 2.05715 R4 3.72907 -0.00012 0.00000 -0.01113 -0.01113 3.71794 R5 2.65864 0.00018 0.00000 0.00117 0.00117 2.65981 R6 2.06086 -0.00005 0.00000 -0.00009 -0.00009 2.06077 R7 2.05957 -0.00003 0.00000 0.00008 0.00008 2.05965 R8 2.05704 -0.00002 0.00000 0.00012 0.00012 2.05715 R9 3.72907 -0.00012 0.00000 -0.01113 -0.01113 3.71794 R10 2.65864 0.00018 0.00000 0.00117 0.00117 2.65981 R11 2.05957 -0.00003 0.00000 0.00008 0.00008 2.05965 R12 2.05704 -0.00002 0.00000 0.00012 0.00012 2.05715 R13 2.65864 0.00018 0.00000 0.00117 0.00117 2.65981 R14 2.06086 -0.00005 0.00000 -0.00009 -0.00009 2.06077 R15 2.05957 -0.00003 0.00000 0.00008 0.00008 2.05965 R16 2.05704 -0.00002 0.00000 0.00012 0.00012 2.05715 A1 2.06508 0.00002 0.00000 -0.00111 -0.00111 2.06397 A2 2.05963 -0.00001 0.00000 -0.00071 -0.00072 2.05891 A3 1.80732 -0.00001 0.00000 0.00168 0.00168 1.80900 A4 1.96441 -0.00002 0.00000 -0.00134 -0.00135 1.96306 A5 1.78599 0.00000 0.00000 0.00113 0.00113 1.78712 A6 1.70395 0.00002 0.00000 0.00213 0.00213 1.70608 A7 2.09361 0.00003 0.00000 -0.00069 -0.00069 2.09292 A8 2.05397 -0.00002 0.00000 -0.00056 -0.00056 2.05341 A9 2.05397 -0.00002 0.00000 -0.00056 -0.00056 2.05341 A10 2.06508 0.00002 0.00000 -0.00111 -0.00111 2.06397 A11 2.05963 -0.00001 0.00000 -0.00071 -0.00072 2.05891 A12 1.80732 -0.00001 0.00000 0.00168 0.00168 1.80900 A13 1.96441 -0.00002 0.00000 -0.00134 -0.00135 1.96306 A14 1.78599 0.00000 0.00000 0.00113 0.00113 1.78712 A15 1.70395 0.00002 0.00000 0.00213 0.00213 1.70608 A16 1.80732 -0.00001 0.00000 0.00168 0.00168 1.80900 A17 1.78599 0.00000 0.00000 0.00113 0.00113 1.78712 A18 1.70395 0.00002 0.00000 0.00213 0.00213 1.70608 A19 2.06508 0.00002 0.00000 -0.00111 -0.00111 2.06397 A20 2.05963 -0.00001 0.00000 -0.00071 -0.00072 2.05891 A21 1.96441 -0.00002 0.00000 -0.00134 -0.00135 1.96306 A22 2.09361 0.00003 0.00000 -0.00069 -0.00069 2.09292 A23 2.05397 -0.00002 0.00000 -0.00056 -0.00056 2.05341 A24 2.05397 -0.00002 0.00000 -0.00056 -0.00056 2.05341 A25 1.80732 -0.00001 0.00000 0.00168 0.00168 1.80900 A26 1.78599 0.00000 0.00000 0.00113 0.00113 1.78712 A27 1.70395 0.00002 0.00000 0.00213 0.00213 1.70608 A28 2.06508 0.00002 0.00000 -0.00111 -0.00111 2.06397 A29 2.05963 -0.00001 0.00000 -0.00071 -0.00072 2.05891 A30 1.96441 -0.00002 0.00000 -0.00134 -0.00135 1.96306 D1 -3.10049 0.00000 0.00000 0.00102 0.00102 -3.09947 D2 -0.39148 -0.00002 0.00000 -0.00362 -0.00362 -0.39510 D3 0.71706 0.00002 0.00000 0.00635 0.00635 0.72341 D4 -2.85711 0.00000 0.00000 0.00170 0.00170 -2.85541 D5 -1.14054 0.00001 0.00000 0.00302 0.00302 -1.13751 D6 1.56847 -0.00002 0.00000 -0.00162 -0.00162 1.56685 D7 0.94416 -0.00003 0.00000 -0.00081 -0.00081 0.94335 D8 3.09994 -0.00001 0.00000 -0.00085 -0.00085 3.09910 D9 -1.17307 -0.00002 0.00000 -0.00133 -0.00133 -1.17441 D10 3.09994 -0.00001 0.00000 -0.00085 -0.00085 3.09910 D11 -1.02745 0.00001 0.00000 -0.00088 -0.00088 -1.02834 D12 0.98271 -0.00001 0.00000 -0.00137 -0.00137 0.98135 D13 -1.17307 -0.00002 0.00000 -0.00133 -0.00133 -1.17441 D14 0.98271 -0.00001 0.00000 -0.00137 -0.00137 0.98135 D15 2.99288 -0.00002 0.00000 -0.00185 -0.00185 2.99103 D16 3.10049 0.00000 0.00000 -0.00102 -0.00102 3.09947 D17 -0.71706 -0.00002 0.00000 -0.00635 -0.00635 -0.72341 D18 1.14054 -0.00001 0.00000 -0.00302 -0.00302 1.13751 D19 0.39148 0.00002 0.00000 0.00362 0.00362 0.39510 D20 2.85711 0.00000 0.00000 -0.00170 -0.00170 2.85541 D21 -1.56847 0.00002 0.00000 0.00162 0.00162 -1.56685 D22 -0.94416 0.00003 0.00000 0.00081 0.00081 -0.94335 D23 -3.09994 0.00001 0.00000 0.00085 0.00085 -3.09910 D24 1.17307 0.00002 0.00000 0.00133 0.00133 1.17441 D25 -3.09994 0.00001 0.00000 0.00085 0.00085 -3.09910 D26 1.02745 -0.00001 0.00000 0.00088 0.00088 1.02834 D27 -0.98271 0.00001 0.00000 0.00137 0.00137 -0.98135 D28 1.17307 0.00002 0.00000 0.00133 0.00133 1.17441 D29 -0.98271 0.00001 0.00000 0.00137 0.00137 -0.98135 D30 -2.99288 0.00002 0.00000 0.00185 0.00185 -2.99103 D31 1.14054 -0.00001 0.00000 -0.00302 -0.00302 1.13751 D32 -1.56847 0.00002 0.00000 0.00162 0.00162 -1.56685 D33 3.10049 0.00000 0.00000 -0.00102 -0.00102 3.09947 D34 0.39148 0.00002 0.00000 0.00362 0.00362 0.39510 D35 -0.71706 -0.00002 0.00000 -0.00635 -0.00635 -0.72341 D36 2.85711 0.00000 0.00000 -0.00170 -0.00170 2.85541 D37 -1.14054 0.00001 0.00000 0.00302 0.00302 -1.13751 D38 -3.10049 0.00000 0.00000 0.00102 0.00102 -3.09947 D39 0.71706 0.00002 0.00000 0.00635 0.00635 0.72341 D40 1.56847 -0.00002 0.00000 -0.00162 -0.00162 1.56685 D41 -0.39148 -0.00002 0.00000 -0.00362 -0.00362 -0.39510 D42 -2.85711 0.00000 0.00000 0.00170 0.00170 -2.85541 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.005566 0.001800 NO RMS Displacement 0.001557 0.001200 NO Predicted change in Energy=-2.521357D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.855685 0.700858 0.012296 2 6 0 -2.478315 1.030816 -1.206123 3 1 0 -2.380034 0.932978 0.939174 4 1 0 -0.780603 0.851411 0.093423 5 6 0 -1.855685 0.700858 -2.424542 6 1 0 -3.563065 1.142772 -1.206123 7 1 0 -2.380034 0.932978 -3.351420 8 1 0 -0.780603 0.851411 -2.505669 9 6 0 -1.848860 -1.266578 -2.424542 10 6 0 -1.226230 -1.596536 -1.206123 11 1 0 -1.324512 -1.498698 -3.351420 12 1 0 -2.923942 -1.417131 -2.505669 13 6 0 -1.848860 -1.266578 0.012296 14 1 0 -0.141481 -1.708492 -1.206123 15 1 0 -1.324512 -1.498698 0.939174 16 1 0 -2.923942 -1.417131 0.093423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407510 0.000000 3 H 1.089919 2.149774 0.000000 4 H 1.088599 2.145515 1.811111 0.000000 5 C 2.436838 1.407510 3.412243 2.742010 0.000000 6 H 2.143590 1.090512 2.458836 3.084770 2.143590 7 H 3.412243 2.149774 4.290593 3.798918 1.089919 8 H 2.742010 2.145515 3.798918 2.599093 1.088599 9 C 3.131937 2.675589 4.053982 3.459364 1.967448 10 C 2.675589 2.910446 3.511695 2.807107 2.675589 11 H 4.053982 3.511695 5.043448 4.205448 2.445259 12 H 3.459364 2.807107 4.205448 4.061461 2.373527 13 C 1.967448 2.675589 2.445259 2.373527 3.131937 14 H 3.198126 3.600640 4.073178 2.941157 3.198126 15 H 2.445259 3.511695 2.650882 2.556197 4.053982 16 H 2.373527 2.807107 2.556197 3.120927 3.459364 6 7 8 9 10 6 H 0.000000 7 H 2.458836 0.000000 8 H 3.084770 1.811111 0.000000 9 C 3.198126 2.445259 2.373527 0.000000 10 C 3.600640 3.511695 2.807107 1.407510 0.000000 11 H 4.073178 2.650882 2.556197 1.089919 2.149774 12 H 2.941157 2.556197 3.120927 1.088599 2.145515 13 C 3.198126 4.053982 3.459364 2.436838 1.407510 14 H 4.453869 4.073178 2.941157 2.143590 1.090512 15 H 4.073178 5.043448 4.205448 3.412243 2.149774 16 H 2.941157 4.205448 4.061461 2.742010 2.145515 11 12 13 14 15 11 H 0.000000 12 H 1.811111 0.000000 13 C 3.412243 2.742010 0.000000 14 H 2.458836 3.084770 2.143590 0.000000 15 H 4.290593 3.798918 1.089919 2.458836 0.000000 16 H 3.798918 2.599093 1.088599 3.084770 1.811111 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 0.000000 0.983724 1.218419 2 6 0 -0.621482 1.315840 0.000000 3 1 0 -0.523541 1.217661 2.145297 4 1 0 1.075597 1.130547 1.299546 5 6 0 0.000000 0.983724 -1.218419 6 1 0 -1.705837 1.431558 0.000000 7 1 0 -0.523541 1.217661 -2.145297 8 1 0 1.075597 1.130547 -1.299546 9 6 0 0.000000 -0.983724 -1.218419 10 6 0 0.621482 -1.315840 0.000000 11 1 0 0.523541 -1.217661 -2.145297 12 1 0 -1.075597 -1.130547 -1.299546 13 6 0 0.000000 -0.983724 1.218419 14 1 0 1.705837 -1.431558 0.000000 15 1 0 0.523541 -1.217661 2.145297 16 1 0 -1.075597 -1.130547 1.299546 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5158289 4.0700891 2.4593217 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of AG symmetry. There are 23 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 32 symmetry adapted cartesian basis functions of BU symmetry. There are 32 symmetry adapted basis functions of AG symmetry. There are 23 symmetry adapted basis functions of BG symmetry. There are 23 symmetry adapted basis functions of AU symmetry. There are 32 symmetry adapted basis functions of BU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6284301874 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.06D-03 NBF= 32 23 23 32 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 32 23 23 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yw10612\Desktop\Year 3\computational lab\part a\part 2\g\chair 631 frequency.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000022 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (BG) (BU) (BU) (AG) (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) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (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) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=23377770. 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(RB3LYP) = -234.556932180 A.U. after 7 cycles NFock= 7 Conv=0.71D-08 -V/T= 2.0102 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 0.000017747 0.000002553 0.000029432 2 6 -0.000038489 0.000008280 0.000000000 3 1 0.000001399 -0.000001953 -0.000006886 4 1 -0.000007592 0.000000892 -0.000000557 5 6 0.000017747 0.000002553 -0.000029432 6 1 0.000011261 -0.000000230 0.000000000 7 1 0.000001399 -0.000001953 0.000006886 8 1 -0.000007592 0.000000892 0.000000557 9 6 -0.000017747 -0.000002553 -0.000029432 10 6 0.000038489 -0.000008280 0.000000000 11 1 -0.000001399 0.000001953 0.000006886 12 1 0.000007592 -0.000000892 0.000000557 13 6 -0.000017747 -0.000002553 0.000029432 14 1 -0.000011261 0.000000230 0.000000000 15 1 -0.000001399 0.000001953 -0.000006886 16 1 0.000007592 -0.000000892 -0.000000557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038489 RMS 0.000013348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025761 RMS 0.000006250 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 --- -0.03903 0.00496 0.00755 0.00994 0.01197 Eigenvalues --- 0.01535 0.02504 0.02649 0.03845 0.03970 Eigenvalues --- 0.04170 0.04307 0.05346 0.05426 0.05502 Eigenvalues --- 0.05598 0.05678 0.05854 0.06167 0.06855 Eigenvalues --- 0.06984 0.07271 0.08356 0.10875 0.11878 Eigenvalues --- 0.13744 0.14582 0.15179 0.37502 0.37934 Eigenvalues --- 0.37955 0.38162 0.38190 0.38292 0.38310 Eigenvalues --- 0.38513 0.38597 0.38672 0.38930 0.45524 Eigenvalues --- 0.49242 0.51408 Eigenvectors required to have negative eigenvalues: R9 R4 D33 D16 D38 1 0.56765 -0.56765 -0.11029 -0.11029 -0.11029 D1 D34 D19 D41 D2 1 -0.11029 -0.10693 -0.10693 -0.10693 -0.10693 RFO step: Lambda0=0.000000000D+00 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003243 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.29D-12 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65981 0.00003 0.00000 0.00004 0.00004 2.65985 R2 2.05965 -0.00001 0.00000 -0.00002 -0.00002 2.05963 R3 2.05715 -0.00001 0.00000 -0.00002 -0.00002 2.05713 R4 3.71794 0.00001 0.00000 0.00015 0.00015 3.71809 R5 2.65981 0.00003 0.00000 0.00004 0.00004 2.65985 R6 2.06077 -0.00001 0.00000 -0.00003 -0.00003 2.06073 R7 2.05965 -0.00001 0.00000 -0.00002 -0.00002 2.05963 R8 2.05715 -0.00001 0.00000 -0.00002 -0.00002 2.05713 R9 3.71794 0.00001 0.00000 0.00015 0.00015 3.71809 R10 2.65981 0.00003 0.00000 0.00004 0.00004 2.65985 R11 2.05965 -0.00001 0.00000 -0.00002 -0.00002 2.05963 R12 2.05715 -0.00001 0.00000 -0.00002 -0.00002 2.05713 R13 2.65981 0.00003 0.00000 0.00004 0.00004 2.65985 R14 2.06077 -0.00001 0.00000 -0.00003 -0.00003 2.06073 R15 2.05965 -0.00001 0.00000 -0.00002 -0.00002 2.05963 R16 2.05715 -0.00001 0.00000 -0.00002 -0.00002 2.05713 A1 2.06397 0.00000 0.00000 -0.00001 -0.00001 2.06395 A2 2.05891 0.00000 0.00000 0.00001 0.00001 2.05892 A3 1.80900 0.00000 0.00000 -0.00002 -0.00002 1.80898 A4 1.96306 0.00000 0.00000 0.00003 0.00003 1.96309 A5 1.78712 0.00000 0.00000 -0.00001 -0.00001 1.78711 A6 1.70608 0.00000 0.00000 0.00000 0.00000 1.70608 A7 2.09292 0.00000 0.00000 0.00001 0.00001 2.09292 A8 2.05341 0.00000 0.00000 0.00001 0.00001 2.05342 A9 2.05341 0.00000 0.00000 0.00001 0.00001 2.05342 A10 2.06397 0.00000 0.00000 -0.00001 -0.00001 2.06395 A11 2.05891 0.00000 0.00000 0.00001 0.00001 2.05892 A12 1.80900 0.00000 0.00000 -0.00002 -0.00002 1.80898 A13 1.96306 0.00000 0.00000 0.00003 0.00003 1.96309 A14 1.78712 0.00000 0.00000 -0.00001 -0.00001 1.78711 A15 1.70608 0.00000 0.00000 0.00000 0.00000 1.70608 A16 1.80900 0.00000 0.00000 -0.00002 -0.00002 1.80898 A17 1.78712 0.00000 0.00000 -0.00001 -0.00001 1.78711 A18 1.70608 0.00000 0.00000 0.00000 0.00000 1.70608 A19 2.06397 0.00000 0.00000 -0.00001 -0.00001 2.06395 A20 2.05891 0.00000 0.00000 0.00001 0.00001 2.05892 A21 1.96306 0.00000 0.00000 0.00003 0.00003 1.96309 A22 2.09292 0.00000 0.00000 0.00001 0.00001 2.09292 A23 2.05341 0.00000 0.00000 0.00001 0.00001 2.05342 A24 2.05341 0.00000 0.00000 0.00001 0.00001 2.05342 A25 1.80900 0.00000 0.00000 -0.00002 -0.00002 1.80898 A26 1.78712 0.00000 0.00000 -0.00001 -0.00001 1.78711 A27 1.70608 0.00000 0.00000 0.00000 0.00000 1.70608 A28 2.06397 0.00000 0.00000 -0.00001 -0.00001 2.06395 A29 2.05891 0.00000 0.00000 0.00001 0.00001 2.05892 A30 1.96306 0.00000 0.00000 0.00003 0.00003 1.96309 D1 -3.09947 0.00000 0.00000 -0.00001 -0.00001 -3.09948 D2 -0.39510 0.00000 0.00000 0.00007 0.00007 -0.39503 D3 0.72341 0.00000 0.00000 -0.00005 -0.00005 0.72336 D4 -2.85541 0.00000 0.00000 0.00003 0.00003 -2.85538 D5 -1.13751 0.00000 0.00000 -0.00004 -0.00004 -1.13755 D6 1.56685 0.00000 0.00000 0.00004 0.00004 1.56690 D7 0.94335 0.00000 0.00000 0.00001 0.00001 0.94336 D8 3.09910 0.00000 0.00000 -0.00002 -0.00002 3.09908 D9 -1.17441 0.00000 0.00000 0.00001 0.00001 -1.17440 D10 3.09910 0.00000 0.00000 -0.00002 -0.00002 3.09908 D11 -1.02834 0.00000 0.00000 -0.00004 -0.00004 -1.02838 D12 0.98135 0.00000 0.00000 -0.00002 -0.00002 0.98133 D13 -1.17441 0.00000 0.00000 0.00001 0.00001 -1.17440 D14 0.98135 0.00000 0.00000 -0.00002 -0.00002 0.98133 D15 2.99103 0.00000 0.00000 0.00001 0.00001 2.99103 D16 3.09947 0.00000 0.00000 0.00001 0.00001 3.09948 D17 -0.72341 0.00000 0.00000 0.00005 0.00005 -0.72336 D18 1.13751 0.00000 0.00000 0.00004 0.00004 1.13755 D19 0.39510 0.00000 0.00000 -0.00007 -0.00007 0.39503 D20 2.85541 0.00000 0.00000 -0.00003 -0.00003 2.85538 D21 -1.56685 0.00000 0.00000 -0.00004 -0.00004 -1.56690 D22 -0.94335 0.00000 0.00000 -0.00001 -0.00001 -0.94336 D23 -3.09910 0.00000 0.00000 0.00002 0.00002 -3.09908 D24 1.17441 0.00000 0.00000 -0.00001 -0.00001 1.17440 D25 -3.09910 0.00000 0.00000 0.00002 0.00002 -3.09908 D26 1.02834 0.00000 0.00000 0.00004 0.00004 1.02838 D27 -0.98135 0.00000 0.00000 0.00002 0.00002 -0.98133 D28 1.17441 0.00000 0.00000 -0.00001 -0.00001 1.17440 D29 -0.98135 0.00000 0.00000 0.00002 0.00002 -0.98133 D30 -2.99103 0.00000 0.00000 -0.00001 -0.00001 -2.99103 D31 1.13751 0.00000 0.00000 0.00004 0.00004 1.13755 D32 -1.56685 0.00000 0.00000 -0.00004 -0.00004 -1.56690 D33 3.09947 0.00000 0.00000 0.00001 0.00001 3.09948 D34 0.39510 0.00000 0.00000 -0.00007 -0.00007 0.39503 D35 -0.72341 0.00000 0.00000 0.00005 0.00005 -0.72336 D36 2.85541 0.00000 0.00000 -0.00003 -0.00003 2.85538 D37 -1.13751 0.00000 0.00000 -0.00004 -0.00004 -1.13755 D38 -3.09947 0.00000 0.00000 -0.00001 -0.00001 -3.09948 D39 0.72341 0.00000 0.00000 -0.00005 -0.00005 0.72336 D40 1.56685 0.00000 0.00000 0.00004 0.00004 1.56690 D41 -0.39510 0.00000 0.00000 0.00007 0.00007 -0.39503 D42 -2.85541 0.00000 0.00000 0.00003 0.00003 -2.85538 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000099 0.001800 YES RMS Displacement 0.000032 0.001200 YES Predicted change in Energy=-4.559465D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4075 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0899 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0886 -DE/DX = 0.0 ! ! R4 R(1,13) 1.9674 -DE/DX = 0.0 ! ! R5 R(2,5) 1.4075 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0905 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0899 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0886 -DE/DX = 0.0 ! ! R9 R(5,9) 1.9674 -DE/DX = 0.0 ! ! R10 R(9,10) 1.4075 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0899 -DE/DX = 0.0 ! ! R12 R(9,12) 1.0886 -DE/DX = 0.0 ! ! R13 R(10,13) 1.4075 -DE/DX = 0.0 ! ! R14 R(10,14) 1.0905 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0899 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.2565 -DE/DX = 0.0 ! ! A2 A(2,1,4) 117.9669 -DE/DX = 0.0 ! ! A3 A(2,1,13) 103.6482 -DE/DX = 0.0 ! ! A4 A(3,1,4) 112.4753 -DE/DX = 0.0 ! ! A5 A(3,1,13) 102.3943 -DE/DX = 0.0 ! ! A6 A(4,1,13) 97.7513 -DE/DX = 0.0 ! ! A7 A(1,2,5) 119.9152 -DE/DX = 0.0 ! ! A8 A(1,2,6) 117.6515 -DE/DX = 0.0 ! ! A9 A(5,2,6) 117.6515 -DE/DX = 0.0 ! ! A10 A(2,5,7) 118.2565 -DE/DX = 0.0 ! ! A11 A(2,5,8) 117.9669 -DE/DX = 0.0 ! ! A12 A(2,5,9) 103.6482 -DE/DX = 0.0 ! ! A13 A(7,5,8) 112.4753 -DE/DX = 0.0 ! ! A14 A(7,5,9) 102.3943 -DE/DX = 0.0 ! ! A15 A(8,5,9) 97.7513 -DE/DX = 0.0 ! ! A16 A(5,9,10) 103.6482 -DE/DX = 0.0 ! ! A17 A(5,9,11) 102.3943 -DE/DX = 0.0 ! ! A18 A(5,9,12) 97.7513 -DE/DX = 0.0 ! ! A19 A(10,9,11) 118.2565 -DE/DX = 0.0 ! ! A20 A(10,9,12) 117.9669 -DE/DX = 0.0 ! ! A21 A(11,9,12) 112.4753 -DE/DX = 0.0 ! ! A22 A(9,10,13) 119.9152 -DE/DX = 0.0 ! ! A23 A(9,10,14) 117.6515 -DE/DX = 0.0 ! ! A24 A(13,10,14) 117.6515 -DE/DX = 0.0 ! ! A25 A(1,13,10) 103.6482 -DE/DX = 0.0 ! ! A26 A(1,13,15) 102.3943 -DE/DX = 0.0 ! ! A27 A(1,13,16) 97.7513 -DE/DX = 0.0 ! ! A28 A(10,13,15) 118.2565 -DE/DX = 0.0 ! ! A29 A(10,13,16) 117.9669 -DE/DX = 0.0 ! ! A30 A(15,13,16) 112.4753 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -177.5865 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -22.6377 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 41.4482 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -163.603 -DE/DX = 0.0 ! ! D5 D(13,1,2,5) -65.1747 -DE/DX = 0.0 ! ! D6 D(13,1,2,6) 89.7741 -DE/DX = 0.0 ! ! D7 D(2,1,13,10) 54.0498 -DE/DX = 0.0 ! ! D8 D(2,1,13,15) 177.5652 -DE/DX = 0.0 ! ! D9 D(2,1,13,16) -67.2885 -DE/DX = 0.0 ! ! D10 D(3,1,13,10) 177.5652 -DE/DX = 0.0 ! ! D11 D(3,1,13,15) -58.9193 -DE/DX = 0.0 ! ! D12 D(3,1,13,16) 56.227 -DE/DX = 0.0 ! ! D13 D(4,1,13,10) -67.2885 -DE/DX = 0.0 ! ! D14 D(4,1,13,15) 56.227 -DE/DX = 0.0 ! ! D15 D(4,1,13,16) 171.3732 -DE/DX = 0.0 ! ! D16 D(1,2,5,7) 177.5865 -DE/DX = 0.0 ! ! D17 D(1,2,5,8) -41.4482 -DE/DX = 0.0 ! ! D18 D(1,2,5,9) 65.1747 -DE/DX = 0.0 ! ! D19 D(6,2,5,7) 22.6377 -DE/DX = 0.0 ! ! D20 D(6,2,5,8) 163.603 -DE/DX = 0.0 ! ! D21 D(6,2,5,9) -89.7741 -DE/DX = 0.0 ! ! D22 D(2,5,9,10) -54.0498 -DE/DX = 0.0 ! ! D23 D(2,5,9,11) -177.5652 -DE/DX = 0.0 ! ! D24 D(2,5,9,12) 67.2885 -DE/DX = 0.0 ! ! D25 D(7,5,9,10) -177.5652 -DE/DX = 0.0 ! ! D26 D(7,5,9,11) 58.9193 -DE/DX = 0.0 ! ! D27 D(7,5,9,12) -56.227 -DE/DX = 0.0 ! ! D28 D(8,5,9,10) 67.2885 -DE/DX = 0.0 ! ! D29 D(8,5,9,11) -56.227 -DE/DX = 0.0 ! ! D30 D(8,5,9,12) -171.3732 -DE/DX = 0.0 ! ! D31 D(5,9,10,13) 65.1747 -DE/DX = 0.0 ! ! D32 D(5,9,10,14) -89.7741 -DE/DX = 0.0 ! ! D33 D(11,9,10,13) 177.5865 -DE/DX = 0.0 ! ! D34 D(11,9,10,14) 22.6377 -DE/DX = 0.0 ! ! D35 D(12,9,10,13) -41.4482 -DE/DX = 0.0 ! ! D36 D(12,9,10,14) 163.603 -DE/DX = 0.0 ! ! D37 D(9,10,13,1) -65.1747 -DE/DX = 0.0 ! ! D38 D(9,10,13,15) -177.5865 -DE/DX = 0.0 ! ! D39 D(9,10,13,16) 41.4482 -DE/DX = 0.0 ! ! D40 D(14,10,13,1) 89.7741 -DE/DX = 0.0 ! ! D41 D(14,10,13,15) -22.6377 -DE/DX = 0.0 ! ! D42 D(14,10,13,16) -163.603 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.855685 0.700858 0.012296 2 6 0 -2.478315 1.030816 -1.206123 3 1 0 -2.380034 0.932978 0.939174 4 1 0 -0.780603 0.851411 0.093423 5 6 0 -1.855685 0.700858 -2.424542 6 1 0 -3.563065 1.142772 -1.206123 7 1 0 -2.380034 0.932978 -3.351420 8 1 0 -0.780603 0.851411 -2.505669 9 6 0 -1.848860 -1.266578 -2.424542 10 6 0 -1.226230 -1.596536 -1.206123 11 1 0 -1.324512 -1.498698 -3.351420 12 1 0 -2.923942 -1.417131 -2.505669 13 6 0 -1.848860 -1.266578 0.012296 14 1 0 -0.141481 -1.708492 -1.206123 15 1 0 -1.324512 -1.498698 0.939174 16 1 0 -2.923942 -1.417131 0.093423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407510 0.000000 3 H 1.089919 2.149774 0.000000 4 H 1.088599 2.145515 1.811111 0.000000 5 C 2.436838 1.407510 3.412243 2.742010 0.000000 6 H 2.143590 1.090512 2.458836 3.084770 2.143590 7 H 3.412243 2.149774 4.290593 3.798918 1.089919 8 H 2.742010 2.145515 3.798918 2.599093 1.088599 9 C 3.131937 2.675589 4.053982 3.459364 1.967448 10 C 2.675589 2.910446 3.511695 2.807107 2.675589 11 H 4.053982 3.511695 5.043448 4.205448 2.445259 12 H 3.459364 2.807107 4.205448 4.061461 2.373527 13 C 1.967448 2.675589 2.445259 2.373527 3.131937 14 H 3.198126 3.600640 4.073178 2.941157 3.198126 15 H 2.445259 3.511695 2.650882 2.556197 4.053982 16 H 2.373527 2.807107 2.556197 3.120927 3.459364 6 7 8 9 10 6 H 0.000000 7 H 2.458836 0.000000 8 H 3.084770 1.811111 0.000000 9 C 3.198126 2.445259 2.373527 0.000000 10 C 3.600640 3.511695 2.807107 1.407510 0.000000 11 H 4.073178 2.650882 2.556197 1.089919 2.149774 12 H 2.941157 2.556197 3.120927 1.088599 2.145515 13 C 3.198126 4.053982 3.459364 2.436838 1.407510 14 H 4.453869 4.073178 2.941157 2.143590 1.090512 15 H 4.073178 5.043448 4.205448 3.412243 2.149774 16 H 2.941157 4.205448 4.061461 2.742010 2.145515 11 12 13 14 15 11 H 0.000000 12 H 1.811111 0.000000 13 C 3.412243 2.742010 0.000000 14 H 2.458836 3.084770 2.143590 0.000000 15 H 4.290593 3.798918 1.089919 2.458836 0.000000 16 H 3.798918 2.599093 1.088599 3.084770 1.811111 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 0.000000 0.983724 1.218419 2 6 0 -0.621482 1.315840 0.000000 3 1 0 -0.523541 1.217661 2.145297 4 1 0 1.075597 1.130547 1.299546 5 6 0 0.000000 0.983724 -1.218419 6 1 0 -1.705837 1.431558 0.000000 7 1 0 -0.523541 1.217661 -2.145297 8 1 0 1.075597 1.130547 -1.299546 9 6 0 0.000000 -0.983724 -1.218419 10 6 0 0.621482 -1.315840 0.000000 11 1 0 0.523541 -1.217661 -2.145297 12 1 0 -1.075597 -1.130547 -1.299546 13 6 0 0.000000 -0.983724 1.218419 14 1 0 1.705837 -1.431558 0.000000 15 1 0 0.523541 -1.217661 2.145297 16 1 0 -1.075597 -1.130547 1.299546 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5158289 4.0700891 2.4593217 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (BU) (AG) (AG) (BG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (BG) (AU) (AG) (BG) (BU) (AG) (BU) (AU) (AG) (BU) (AG) (AU) (AG) (BG) (AG) (BG) (AU) (BU) (BU) (AG) (BU) (AU) (BG) (AG) (BG) (BU) (AG) (AU) (BU) (AU) (BU) (AU) (AG) (BU) (BG) (AG) (AG) (BG) (AU) (AG) (BG) (BU) (AU) (AU) (BU) (AG) (BG) (BU) (AG) (BG) (BG) (AG) (BU) (AU) (BU) (AU) (AG) (BU) (BG) (BG) (AU) (AG) (BU) (AG) (AU) (BU) (BG) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18656 -10.18656 -10.18654 -10.18654 -10.16938 Alpha occ. eigenvalues -- -10.16938 -0.80656 -0.74817 -0.69939 -0.62955 Alpha occ. eigenvalues -- -0.55620 -0.54155 -0.46976 -0.44891 -0.43219 Alpha occ. eigenvalues -- -0.40021 -0.37173 -0.36424 -0.35743 -0.34734 Alpha occ. eigenvalues -- -0.33450 -0.26416 -0.19350 Alpha virt. eigenvalues -- -0.01127 0.06359 0.10948 0.11179 0.13038 Alpha virt. eigenvalues -- 0.14652 0.15200 0.15426 0.18919 0.19156 Alpha virt. eigenvalues -- 0.19790 0.19918 0.22330 0.30417 0.31675 Alpha virt. eigenvalues -- 0.35233 0.35272 0.50255 0.51131 0.51632 Alpha virt. eigenvalues -- 0.52418 0.57506 0.57630 0.60940 0.62544 Alpha virt. eigenvalues -- 0.63434 0.64906 0.66889 0.74338 0.74745 Alpha virt. eigenvalues -- 0.79549 0.80634 0.81023 0.83904 0.85952 Alpha virt. eigenvalues -- 0.86126 0.87829 0.90599 0.93797 0.94167 Alpha virt. eigenvalues -- 0.94244 0.96057 0.97656 1.04796 1.16459 Alpha virt. eigenvalues -- 1.17976 1.22292 1.24505 1.37540 1.39604 Alpha virt. eigenvalues -- 1.40516 1.52901 1.56373 1.58508 1.71481 Alpha virt. eigenvalues -- 1.73400 1.74588 1.80030 1.80950 1.89190 Alpha virt. eigenvalues -- 1.95328 2.01558 2.04001 2.08519 2.08588 Alpha virt. eigenvalues -- 2.09172 2.24229 2.24523 2.26413 2.27491 Alpha virt. eigenvalues -- 2.28718 2.29572 2.31014 2.47283 2.51654 Alpha virt. eigenvalues -- 2.58652 2.59401 2.76204 2.79164 2.81303 Alpha virt. eigenvalues -- 2.84688 4.14459 4.25295 4.26654 4.42181 Alpha virt. eigenvalues -- 4.42275 4.50727 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092103 0.552778 0.359548 0.375414 -0.047639 -0.053254 2 C 0.552778 4.831664 -0.028108 -0.033082 0.552778 0.377864 3 H 0.359548 -0.028108 0.577430 -0.041734 0.005481 -0.007260 4 H 0.375414 -0.033082 -0.041734 0.575621 -0.008055 0.005615 5 C -0.047639 0.552778 0.005481 -0.008055 5.092103 -0.053254 6 H -0.053254 0.377864 -0.007260 0.005615 -0.053254 0.616862 7 H 0.005481 -0.028108 -0.000204 -0.000121 0.359548 -0.007260 8 H -0.008055 -0.033082 -0.000121 0.004810 0.375414 0.005615 9 C -0.021660 -0.040042 0.000565 -0.000151 0.148856 -0.001122 10 C -0.040042 -0.055172 0.002171 -0.007664 -0.040042 -0.000546 11 H 0.000565 0.002171 -0.000002 -0.000044 -0.009404 -0.000048 12 H -0.000151 -0.007664 -0.000044 0.000066 -0.023424 0.001523 13 C 0.148856 -0.040042 -0.009404 -0.023424 -0.021660 -0.001122 14 H -0.001122 -0.000546 -0.000048 0.001523 -0.001122 0.000027 15 H -0.009404 0.002171 -0.000788 -0.002088 0.000565 -0.000048 16 H -0.023424 -0.007664 -0.002088 0.002412 -0.000151 0.001523 7 8 9 10 11 12 1 C 0.005481 -0.008055 -0.021660 -0.040042 0.000565 -0.000151 2 C -0.028108 -0.033082 -0.040042 -0.055172 0.002171 -0.007664 3 H -0.000204 -0.000121 0.000565 0.002171 -0.000002 -0.000044 4 H -0.000121 0.004810 -0.000151 -0.007664 -0.000044 0.000066 5 C 0.359548 0.375414 0.148856 -0.040042 -0.009404 -0.023424 6 H -0.007260 0.005615 -0.001122 -0.000546 -0.000048 0.001523 7 H 0.577430 -0.041734 -0.009404 0.002171 -0.000788 -0.002088 8 H -0.041734 0.575621 -0.023424 -0.007664 -0.002088 0.002412 9 C -0.009404 -0.023424 5.092103 0.552778 0.359548 0.375414 10 C 0.002171 -0.007664 0.552778 4.831664 -0.028108 -0.033082 11 H -0.000788 -0.002088 0.359548 -0.028108 0.577430 -0.041734 12 H -0.002088 0.002412 0.375414 -0.033082 -0.041734 0.575621 13 C 0.000565 -0.000151 -0.047639 0.552778 0.005481 -0.008055 14 H -0.000048 0.001523 -0.053254 0.377864 -0.007260 0.005615 15 H -0.000002 -0.000044 0.005481 -0.028108 -0.000204 -0.000121 16 H -0.000044 0.000066 -0.008055 -0.033082 -0.000121 0.004810 13 14 15 16 1 C 0.148856 -0.001122 -0.009404 -0.023424 2 C -0.040042 -0.000546 0.002171 -0.007664 3 H -0.009404 -0.000048 -0.000788 -0.002088 4 H -0.023424 0.001523 -0.002088 0.002412 5 C -0.021660 -0.001122 0.000565 -0.000151 6 H -0.001122 0.000027 -0.000048 0.001523 7 H 0.000565 -0.000048 -0.000002 -0.000044 8 H -0.000151 0.001523 -0.000044 0.000066 9 C -0.047639 -0.053254 0.005481 -0.008055 10 C 0.552778 0.377864 -0.028108 -0.033082 11 H 0.005481 -0.007260 -0.000204 -0.000121 12 H -0.008055 0.005615 -0.000121 0.004810 13 C 5.092103 -0.053254 0.359548 0.375414 14 H -0.053254 0.616862 -0.007260 0.005615 15 H 0.359548 -0.007260 0.577430 -0.041734 16 H 0.375414 0.005615 -0.041734 0.575621 Mulliken charges: 1 1 C -0.329994 2 C -0.045917 3 H 0.144606 4 H 0.150903 5 C -0.329994 6 H 0.114886 7 H 0.144606 8 H 0.150903 9 C -0.329994 10 C -0.045917 11 H 0.144606 12 H 0.150903 13 C -0.329994 14 H 0.114886 15 H 0.144606 16 H 0.150903 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034485 2 C 0.068970 5 C -0.034485 9 C -0.034485 10 C 0.068970 13 C -0.034485 Electronic spatial extent (au): = 571.0570 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= -35.9518 YY= -42.8281 ZZ= -35.5156 XY= 0.0525 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1467 YY= -4.7296 ZZ= 2.5829 XY= 0.0525 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= -106.5794 YYYY= -373.5755 ZZZZ= -319.7512 XXXY= 29.7852 XXXZ= 0.0000 YYYX= 33.7349 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -71.7220 XXZZ= -71.6952 YYZZ= -110.3360 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 7.3187 N-N= 2.306284301874D+02 E-N=-1.003392020925D+03 KE= 2.321956198784D+02 Symmetry AG KE= 7.501938208764D+01 Symmetry BG KE= 3.954334121202D+01 Symmetry AU KE= 4.163965223507D+01 Symmetry BU KE= 7.599324434364D+01 1|1| IMPERIAL COLLEGE-CHWS-LAP89|FTS|RB3LYP|6-31G(d)|C6H10|YW10612|26- Feb-2016|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connect ivity||Title Card Required||0,1|C,-1.8556849518,0.7008575637,0.0122958 492|C,-2.478315221,1.0308158572,-1.206123|H,-2.3800337691,0.9329777856 ,0.9391735086|H,-0.7806032579,0.8514105794,0.0934234895|C,-1.855684951 8,0.7008575637,-2.4245418492|H,-3.5630647854,1.1427719109,-1.206123|H, -2.3800337691,0.9329777856,-3.3514195086|H,-0.7806032579,0.8514105794, -2.5056694895|C,-1.8488604682,-1.2665781237,-2.4245418492|C,-1.2262301 99,-1.5965364172,-1.206123|H,-1.3245116509,-1.4986983456,-3.3514195086 |H,-2.9239421621,-1.4171311394,-2.5056694895|C,-1.8488604682,-1.266578 1237,0.0122958492|H,-0.1414806346,-1.7084924709,-1.206123|H,-1.3245116 509,-1.4986983456,0.9391735086|H,-2.9239421621,-1.4171311394,0.0934234 895||Version=EM64W-G09RevD.01|State=1-AG|HF=-234.5569322|RMSD=7.085e-0 09|RMSF=1.335e-005|Dipole=0.,0.,0.|Quadrupole=1.5956578,-3.515988,1.92 03302,0.0567534,0.,0.|PG=C02H [SGH(C2H2),X(C4H8)]||@ SCIENCE IS LONG AND LIFE IS SHORT. DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Job cpu time: 0 days 0 hours 3 minutes 6.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 26 06:06:12 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) 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=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yw10612\Desktop\Year 3\computational lab\part a\part 2\g\chair 631 frequency.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.8556849518,0.7008575637,0.0122958492 C,0,-2.478315221,1.0308158572,-1.206123 H,0,-2.3800337691,0.9329777856,0.9391735086 H,0,-0.7806032579,0.8514105794,0.0934234895 C,0,-1.8556849518,0.7008575637,-2.4245418492 H,0,-3.5630647854,1.1427719109,-1.206123 H,0,-2.3800337691,0.9329777856,-3.3514195086 H,0,-0.7806032579,0.8514105794,-2.5056694895 C,0,-1.8488604682,-1.2665781237,-2.4245418492 C,0,-1.226230199,-1.5965364172,-1.206123 H,0,-1.3245116509,-1.4986983456,-3.3514195086 H,0,-2.9239421621,-1.4171311394,-2.5056694895 C,0,-1.8488604682,-1.2665781237,0.0122958492 H,0,-0.1414806346,-1.7084924709,-1.206123 H,0,-1.3245116509,-1.4986983456,0.9391735086 H,0,-2.9239421621,-1.4171311394,0.0934234895 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4075 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0899 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0886 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.9674 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.4075 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0905 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.0886 calculate D2E/DX2 analytically ! ! R9 R(5,9) 1.9674 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.4075 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0899 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.0886 calculate D2E/DX2 analytically ! ! R13 R(10,13) 1.4075 calculate D2E/DX2 analytically ! ! R14 R(10,14) 1.0905 calculate D2E/DX2 analytically ! ! R15 R(13,15) 1.0899 calculate D2E/DX2 analytically ! ! R16 R(13,16) 1.0886 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.2565 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 117.9669 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 103.6482 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 112.4753 calculate D2E/DX2 analytically ! ! A5 A(3,1,13) 102.3943 calculate D2E/DX2 analytically ! ! A6 A(4,1,13) 97.7513 calculate D2E/DX2 analytically ! ! A7 A(1,2,5) 119.9152 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 117.6515 calculate D2E/DX2 analytically ! ! A9 A(5,2,6) 117.6515 calculate D2E/DX2 analytically ! ! A10 A(2,5,7) 118.2565 calculate D2E/DX2 analytically ! ! A11 A(2,5,8) 117.9669 calculate D2E/DX2 analytically ! ! A12 A(2,5,9) 103.6482 calculate D2E/DX2 analytically ! ! A13 A(7,5,8) 112.4753 calculate D2E/DX2 analytically ! ! A14 A(7,5,9) 102.3943 calculate D2E/DX2 analytically ! ! A15 A(8,5,9) 97.7513 calculate D2E/DX2 analytically ! ! A16 A(5,9,10) 103.6482 calculate D2E/DX2 analytically ! ! A17 A(5,9,11) 102.3943 calculate D2E/DX2 analytically ! ! A18 A(5,9,12) 97.7513 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 118.2565 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 117.9669 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 112.4753 calculate D2E/DX2 analytically ! ! A22 A(9,10,13) 119.9152 calculate D2E/DX2 analytically ! ! A23 A(9,10,14) 117.6515 calculate D2E/DX2 analytically ! ! A24 A(13,10,14) 117.6515 calculate D2E/DX2 analytically ! ! A25 A(1,13,10) 103.6482 calculate D2E/DX2 analytically ! ! A26 A(1,13,15) 102.3943 calculate D2E/DX2 analytically ! ! A27 A(1,13,16) 97.7513 calculate D2E/DX2 analytically ! ! A28 A(10,13,15) 118.2565 calculate D2E/DX2 analytically ! ! A29 A(10,13,16) 117.9669 calculate D2E/DX2 analytically ! ! A30 A(15,13,16) 112.4753 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -177.5865 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -22.6377 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) 41.4482 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) -163.603 calculate D2E/DX2 analytically ! ! D5 D(13,1,2,5) -65.1747 calculate D2E/DX2 analytically ! ! D6 D(13,1,2,6) 89.7741 calculate D2E/DX2 analytically ! ! D7 D(2,1,13,10) 54.0498 calculate D2E/DX2 analytically ! ! D8 D(2,1,13,15) 177.5652 calculate D2E/DX2 analytically ! ! D9 D(2,1,13,16) -67.2885 calculate D2E/DX2 analytically ! ! D10 D(3,1,13,10) 177.5652 calculate D2E/DX2 analytically ! ! D11 D(3,1,13,15) -58.9193 calculate D2E/DX2 analytically ! ! D12 D(3,1,13,16) 56.227 calculate D2E/DX2 analytically ! ! D13 D(4,1,13,10) -67.2885 calculate D2E/DX2 analytically ! ! D14 D(4,1,13,15) 56.227 calculate D2E/DX2 analytically ! ! D15 D(4,1,13,16) 171.3732 calculate D2E/DX2 analytically ! ! D16 D(1,2,5,7) 177.5865 calculate D2E/DX2 analytically ! ! D17 D(1,2,5,8) -41.4482 calculate D2E/DX2 analytically ! ! D18 D(1,2,5,9) 65.1747 calculate D2E/DX2 analytically ! ! D19 D(6,2,5,7) 22.6377 calculate D2E/DX2 analytically ! ! D20 D(6,2,5,8) 163.603 calculate D2E/DX2 analytically ! ! D21 D(6,2,5,9) -89.7741 calculate D2E/DX2 analytically ! ! D22 D(2,5,9,10) -54.0498 calculate D2E/DX2 analytically ! ! D23 D(2,5,9,11) -177.5652 calculate D2E/DX2 analytically ! ! D24 D(2,5,9,12) 67.2885 calculate D2E/DX2 analytically ! ! D25 D(7,5,9,10) -177.5652 calculate D2E/DX2 analytically ! ! D26 D(7,5,9,11) 58.9193 calculate D2E/DX2 analytically ! ! D27 D(7,5,9,12) -56.227 calculate D2E/DX2 analytically ! ! D28 D(8,5,9,10) 67.2885 calculate D2E/DX2 analytically ! ! D29 D(8,5,9,11) -56.227 calculate D2E/DX2 analytically ! ! D30 D(8,5,9,12) -171.3732 calculate D2E/DX2 analytically ! ! D31 D(5,9,10,13) 65.1747 calculate D2E/DX2 analytically ! ! D32 D(5,9,10,14) -89.7741 calculate D2E/DX2 analytically ! ! D33 D(11,9,10,13) 177.5865 calculate D2E/DX2 analytically ! ! D34 D(11,9,10,14) 22.6377 calculate D2E/DX2 analytically ! ! D35 D(12,9,10,13) -41.4482 calculate D2E/DX2 analytically ! ! D36 D(12,9,10,14) 163.603 calculate D2E/DX2 analytically ! ! D37 D(9,10,13,1) -65.1747 calculate D2E/DX2 analytically ! ! D38 D(9,10,13,15) -177.5865 calculate D2E/DX2 analytically ! ! D39 D(9,10,13,16) 41.4482 calculate D2E/DX2 analytically ! ! D40 D(14,10,13,1) 89.7741 calculate D2E/DX2 analytically ! ! D41 D(14,10,13,15) -22.6377 calculate D2E/DX2 analytically ! ! D42 D(14,10,13,16) -163.603 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.855685 0.700858 0.012296 2 6 0 -2.478315 1.030816 -1.206123 3 1 0 -2.380034 0.932978 0.939174 4 1 0 -0.780603 0.851411 0.093423 5 6 0 -1.855685 0.700858 -2.424542 6 1 0 -3.563065 1.142772 -1.206123 7 1 0 -2.380034 0.932978 -3.351420 8 1 0 -0.780603 0.851411 -2.505669 9 6 0 -1.848860 -1.266578 -2.424542 10 6 0 -1.226230 -1.596536 -1.206123 11 1 0 -1.324512 -1.498698 -3.351420 12 1 0 -2.923942 -1.417131 -2.505669 13 6 0 -1.848860 -1.266578 0.012296 14 1 0 -0.141481 -1.708492 -1.206123 15 1 0 -1.324512 -1.498698 0.939174 16 1 0 -2.923942 -1.417131 0.093423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407510 0.000000 3 H 1.089919 2.149774 0.000000 4 H 1.088599 2.145515 1.811111 0.000000 5 C 2.436838 1.407510 3.412243 2.742010 0.000000 6 H 2.143590 1.090512 2.458836 3.084770 2.143590 7 H 3.412243 2.149774 4.290593 3.798918 1.089919 8 H 2.742010 2.145515 3.798918 2.599093 1.088599 9 C 3.131937 2.675589 4.053982 3.459364 1.967448 10 C 2.675589 2.910446 3.511695 2.807107 2.675589 11 H 4.053982 3.511695 5.043448 4.205448 2.445259 12 H 3.459364 2.807107 4.205448 4.061461 2.373527 13 C 1.967448 2.675589 2.445259 2.373527 3.131937 14 H 3.198126 3.600640 4.073178 2.941157 3.198126 15 H 2.445259 3.511695 2.650882 2.556197 4.053982 16 H 2.373527 2.807107 2.556197 3.120927 3.459364 6 7 8 9 10 6 H 0.000000 7 H 2.458836 0.000000 8 H 3.084770 1.811111 0.000000 9 C 3.198126 2.445259 2.373527 0.000000 10 C 3.600640 3.511695 2.807107 1.407510 0.000000 11 H 4.073178 2.650882 2.556197 1.089919 2.149774 12 H 2.941157 2.556197 3.120927 1.088599 2.145515 13 C 3.198126 4.053982 3.459364 2.436838 1.407510 14 H 4.453869 4.073178 2.941157 2.143590 1.090512 15 H 4.073178 5.043448 4.205448 3.412243 2.149774 16 H 2.941157 4.205448 4.061461 2.742010 2.145515 11 12 13 14 15 11 H 0.000000 12 H 1.811111 0.000000 13 C 3.412243 2.742010 0.000000 14 H 2.458836 3.084770 2.143590 0.000000 15 H 4.290593 3.798918 1.089919 2.458836 0.000000 16 H 3.798918 2.599093 1.088599 3.084770 1.811111 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 0.000000 0.983724 1.218419 2 6 0 -0.621482 1.315840 0.000000 3 1 0 -0.523541 1.217661 2.145297 4 1 0 1.075597 1.130547 1.299546 5 6 0 0.000000 0.983724 -1.218419 6 1 0 -1.705837 1.431558 0.000000 7 1 0 -0.523541 1.217661 -2.145297 8 1 0 1.075597 1.130547 -1.299546 9 6 0 0.000000 -0.983724 -1.218419 10 6 0 0.621482 -1.315840 0.000000 11 1 0 0.523541 -1.217661 -2.145297 12 1 0 -1.075597 -1.130547 -1.299546 13 6 0 0.000000 -0.983724 1.218419 14 1 0 1.705837 -1.431558 0.000000 15 1 0 0.523541 -1.217661 2.145297 16 1 0 -1.075597 -1.130547 1.299546 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5158289 4.0700891 2.4593217 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of AG symmetry. There are 23 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 32 symmetry adapted cartesian basis functions of BU symmetry. There are 32 symmetry adapted basis functions of AG symmetry. There are 23 symmetry adapted basis functions of BG symmetry. There are 23 symmetry adapted basis functions of AU symmetry. There are 32 symmetry adapted basis functions of BU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6284301874 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.06D-03 NBF= 32 23 23 32 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 32 23 23 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yw10612\Desktop\Year 3\computational lab\part a\part 2\g\chair 631 frequency.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (BU) (AG) (AG) (BG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (BG) (AU) (AG) (BG) (BU) (AG) (BU) (AU) (AG) (BU) (AG) (AU) (AG) (BG) (AG) (BG) (AU) (BU) (BU) (AG) (BU) (AU) (BG) (AG) (BG) (BU) (AG) (AU) (BU) (AU) (BU) (AU) (AG) (BU) (BG) (AG) (AG) (BG) (AU) (AG) (BG) (BU) (AU) (AU) (BU) (AG) (BG) (BU) (AG) (BG) (BG) (AG) (BU) (AU) (BU) (AU) (AG) (BU) (BG) (BG) (AU) (AG) (BU) (AG) (AU) (BU) (BG) (BU) (AG) Keep R1 ints in memory in symmetry-blocked form, NReq=23377770. 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(RB3LYP) = -234.556932180 A.U. after 1 cycles NFock= 1 Conv=0.11D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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 electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=23326266. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 1.11D-14 5.56D-09 XBig12= 8.64D+01 5.43D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 1.11D-14 5.56D-09 XBig12= 2.09D+01 1.17D+00. 18 vectors produced by pass 2 Test12= 1.11D-14 5.56D-09 XBig12= 1.09D+00 2.03D-01. 18 vectors produced by pass 3 Test12= 1.11D-14 5.56D-09 XBig12= 1.22D-02 2.35D-02. 18 vectors produced by pass 4 Test12= 1.11D-14 5.56D-09 XBig12= 1.18D-04 1.56D-03. 18 vectors produced by pass 5 Test12= 1.11D-14 5.56D-09 XBig12= 5.44D-07 1.04D-04. 9 vectors produced by pass 6 Test12= 1.11D-14 5.56D-09 XBig12= 1.02D-09 4.74D-06. 3 vectors produced by pass 7 Test12= 1.11D-14 5.56D-09 XBig12= 1.76D-12 2.34D-07. 1 vectors produced by pass 8 Test12= 1.11D-14 5.56D-09 XBig12= 3.08D-15 7.29D-09. InvSVY: IOpt=1 It= 1 EMax= 4.09D-15 Solved reduced A of dimension 121 with 18 vectors. Isotropic polarizability for W= 0.000000 67.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (BU) (AG) (AG) (BG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (BG) (AU) (AG) (BG) (BU) (AG) (BU) (AU) (AG) (BU) (AG) (AU) (AG) (BG) (AG) (BG) (AU) (BU) (BU) (AG) (BU) (AU) (BG) (AG) (BG) (BU) (AG) (AU) (BU) (AU) (BU) (AU) (AG) (BU) (BG) (AG) (AG) (BG) (AU) (AG) (BG) (BU) (AU) (AU) (BU) (AG) (BG) (BU) (AG) (BG) (BG) (AG) (BU) (AU) (BU) (AU) (AG) (BU) (BG) (BG) (AU) (AG) (BU) (AG) (AU) (BU) (BG) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18656 -10.18656 -10.18654 -10.18654 -10.16938 Alpha occ. eigenvalues -- -10.16938 -0.80656 -0.74817 -0.69939 -0.62955 Alpha occ. eigenvalues -- -0.55620 -0.54155 -0.46976 -0.44891 -0.43219 Alpha occ. eigenvalues -- -0.40021 -0.37173 -0.36424 -0.35743 -0.34734 Alpha occ. eigenvalues -- -0.33450 -0.26416 -0.19350 Alpha virt. eigenvalues -- -0.01127 0.06359 0.10948 0.11179 0.13038 Alpha virt. eigenvalues -- 0.14652 0.15200 0.15426 0.18919 0.19156 Alpha virt. eigenvalues -- 0.19790 0.19918 0.22330 0.30417 0.31675 Alpha virt. eigenvalues -- 0.35233 0.35272 0.50255 0.51131 0.51632 Alpha virt. eigenvalues -- 0.52418 0.57506 0.57630 0.60940 0.62544 Alpha virt. eigenvalues -- 0.63434 0.64906 0.66889 0.74338 0.74745 Alpha virt. eigenvalues -- 0.79549 0.80634 0.81023 0.83904 0.85952 Alpha virt. eigenvalues -- 0.86126 0.87829 0.90599 0.93797 0.94167 Alpha virt. eigenvalues -- 0.94244 0.96057 0.97656 1.04796 1.16459 Alpha virt. eigenvalues -- 1.17976 1.22292 1.24505 1.37540 1.39604 Alpha virt. eigenvalues -- 1.40516 1.52901 1.56373 1.58508 1.71481 Alpha virt. eigenvalues -- 1.73400 1.74588 1.80030 1.80950 1.89190 Alpha virt. eigenvalues -- 1.95328 2.01558 2.04001 2.08519 2.08588 Alpha virt. eigenvalues -- 2.09172 2.24229 2.24523 2.26413 2.27491 Alpha virt. eigenvalues -- 2.28718 2.29572 2.31014 2.47283 2.51654 Alpha virt. eigenvalues -- 2.58652 2.59401 2.76204 2.79164 2.81303 Alpha virt. eigenvalues -- 2.84688 4.14459 4.25295 4.26654 4.42181 Alpha virt. eigenvalues -- 4.42275 4.50727 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092103 0.552778 0.359548 0.375414 -0.047639 -0.053254 2 C 0.552778 4.831664 -0.028108 -0.033082 0.552778 0.377864 3 H 0.359548 -0.028108 0.577430 -0.041734 0.005481 -0.007260 4 H 0.375414 -0.033082 -0.041734 0.575621 -0.008055 0.005615 5 C -0.047639 0.552778 0.005481 -0.008055 5.092103 -0.053254 6 H -0.053254 0.377864 -0.007260 0.005615 -0.053254 0.616862 7 H 0.005481 -0.028108 -0.000204 -0.000121 0.359548 -0.007260 8 H -0.008055 -0.033082 -0.000121 0.004810 0.375414 0.005615 9 C -0.021660 -0.040042 0.000565 -0.000151 0.148856 -0.001122 10 C -0.040042 -0.055172 0.002171 -0.007664 -0.040042 -0.000546 11 H 0.000565 0.002171 -0.000002 -0.000044 -0.009404 -0.000048 12 H -0.000151 -0.007664 -0.000044 0.000066 -0.023424 0.001523 13 C 0.148856 -0.040042 -0.009404 -0.023424 -0.021660 -0.001122 14 H -0.001122 -0.000546 -0.000048 0.001523 -0.001122 0.000027 15 H -0.009404 0.002171 -0.000788 -0.002088 0.000565 -0.000048 16 H -0.023424 -0.007664 -0.002088 0.002412 -0.000151 0.001523 7 8 9 10 11 12 1 C 0.005481 -0.008055 -0.021660 -0.040042 0.000565 -0.000151 2 C -0.028108 -0.033082 -0.040042 -0.055172 0.002171 -0.007664 3 H -0.000204 -0.000121 0.000565 0.002171 -0.000002 -0.000044 4 H -0.000121 0.004810 -0.000151 -0.007664 -0.000044 0.000066 5 C 0.359548 0.375414 0.148856 -0.040042 -0.009404 -0.023424 6 H -0.007260 0.005615 -0.001122 -0.000546 -0.000048 0.001523 7 H 0.577430 -0.041734 -0.009404 0.002171 -0.000788 -0.002088 8 H -0.041734 0.575621 -0.023424 -0.007664 -0.002088 0.002412 9 C -0.009404 -0.023424 5.092103 0.552778 0.359548 0.375414 10 C 0.002171 -0.007664 0.552778 4.831664 -0.028108 -0.033082 11 H -0.000788 -0.002088 0.359548 -0.028108 0.577430 -0.041734 12 H -0.002088 0.002412 0.375414 -0.033082 -0.041734 0.575621 13 C 0.000565 -0.000151 -0.047639 0.552778 0.005481 -0.008055 14 H -0.000048 0.001523 -0.053254 0.377864 -0.007260 0.005615 15 H -0.000002 -0.000044 0.005481 -0.028108 -0.000204 -0.000121 16 H -0.000044 0.000066 -0.008055 -0.033082 -0.000121 0.004810 13 14 15 16 1 C 0.148856 -0.001122 -0.009404 -0.023424 2 C -0.040042 -0.000546 0.002171 -0.007664 3 H -0.009404 -0.000048 -0.000788 -0.002088 4 H -0.023424 0.001523 -0.002088 0.002412 5 C -0.021660 -0.001122 0.000565 -0.000151 6 H -0.001122 0.000027 -0.000048 0.001523 7 H 0.000565 -0.000048 -0.000002 -0.000044 8 H -0.000151 0.001523 -0.000044 0.000066 9 C -0.047639 -0.053254 0.005481 -0.008055 10 C 0.552778 0.377864 -0.028108 -0.033082 11 H 0.005481 -0.007260 -0.000204 -0.000121 12 H -0.008055 0.005615 -0.000121 0.004810 13 C 5.092103 -0.053254 0.359548 0.375414 14 H -0.053254 0.616862 -0.007260 0.005615 15 H 0.359548 -0.007260 0.577430 -0.041734 16 H 0.375414 0.005615 -0.041734 0.575621 Mulliken charges: 1 1 C -0.329994 2 C -0.045917 3 H 0.144606 4 H 0.150903 5 C -0.329994 6 H 0.114886 7 H 0.144606 8 H 0.150903 9 C -0.329994 10 C -0.045917 11 H 0.144606 12 H 0.150903 13 C -0.329994 14 H 0.114886 15 H 0.144606 16 H 0.150903 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034485 2 C 0.068969 5 C -0.034485 9 C -0.034485 10 C 0.068969 13 C -0.034485 APT charges: 1 1 C 0.126339 2 C -0.199711 3 H -0.001833 4 H -0.029325 5 C 0.126339 6 H 0.009348 7 H -0.001833 8 H -0.029325 9 C 0.126339 10 C -0.199711 11 H -0.001833 12 H -0.029325 13 C 0.126339 14 H 0.009348 15 H -0.001833 16 H -0.029325 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.095182 2 C -0.190363 5 C 0.095182 9 C 0.095182 10 C -0.190363 13 C 0.095182 Electronic spatial extent (au): = 571.0570 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= -35.9518 YY= -42.8281 ZZ= -35.5156 XY= 0.0525 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1467 YY= -4.7296 ZZ= 2.5829 XY= 0.0525 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= -106.5794 YYYY= -373.5755 ZZZZ= -319.7512 XXXY= 29.7852 XXXZ= 0.0000 YYYX= 33.7349 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -71.7220 XXZZ= -71.6952 YYZZ= -110.3360 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 7.3187 N-N= 2.306284301874D+02 E-N=-1.003392021268D+03 KE= 2.321956199864D+02 Symmetry AG KE= 7.501938209883D+01 Symmetry BG KE= 3.954334126043D+01 Symmetry AU KE= 4.163965229540D+01 Symmetry BU KE= 7.599324433179D+01 Exact polarizability: 57.547 -10.125 68.563 0.000 0.000 75.893 Approx polarizability: 90.083 -26.999 125.571 0.000 0.000 119.543 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 --- -569.1652 -22.1782 -8.2258 0.0006 0.0008 0.0012 Low frequencies --- 25.1620 195.0950 262.6186 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.9890449 7.9980469 1.9392559 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 -- -569.1652 195.0950 262.6107 Red. masses -- 10.5065 2.1498 7.9871 Frc consts -- 2.0053 0.0482 0.3245 IR Inten -- 0.0806 0.8694 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.46 -0.04 0.15 0.00 -0.03 -0.02 0.39 0.00 2 6 0.00 0.00 0.07 0.00 0.00 0.06 -0.04 0.13 0.00 3 1 -0.04 0.14 0.03 0.32 0.07 0.05 -0.03 0.24 0.02 4 1 0.02 -0.11 -0.03 0.18 -0.13 -0.20 0.01 0.15 -0.04 5 6 0.04 -0.46 -0.04 -0.15 0.00 -0.03 -0.02 0.39 0.00 6 1 0.00 0.00 0.03 0.00 0.00 0.21 -0.04 0.14 0.00 7 1 0.04 -0.14 0.03 -0.32 -0.07 0.05 -0.03 0.24 -0.02 8 1 -0.02 0.11 -0.03 -0.18 0.13 -0.20 0.01 0.15 0.04 9 6 -0.04 0.46 -0.04 0.15 0.00 -0.03 0.02 -0.39 0.00 10 6 0.00 0.00 0.07 0.00 0.00 0.06 0.04 -0.13 0.00 11 1 -0.04 0.14 0.03 0.32 0.07 0.05 0.03 -0.24 -0.02 12 1 0.02 -0.11 -0.03 0.18 -0.13 -0.20 -0.01 -0.15 0.04 13 6 0.04 -0.46 -0.04 -0.15 0.00 -0.03 0.02 -0.39 0.00 14 1 0.00 0.00 0.03 0.00 0.00 0.21 0.04 -0.14 0.00 15 1 0.04 -0.14 0.03 -0.32 -0.07 0.05 0.03 -0.24 0.02 16 1 -0.02 0.11 -0.03 -0.18 0.13 -0.20 -0.01 -0.15 -0.04 4 5 6 BU BG AG Frequencies -- 373.9636 389.6767 438.5509 Red. masses -- 1.9683 4.3247 1.7842 Frc consts -- 0.1622 0.3869 0.2022 IR Inten -- 3.4287 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.05 0.06 -0.01 0.20 0.17 0.06 0.01 -0.09 2 6 0.12 0.11 0.00 0.00 0.00 0.12 -0.10 -0.04 0.00 3 1 -0.18 -0.02 -0.02 -0.09 0.12 0.14 0.28 0.01 0.03 4 1 -0.05 -0.17 0.27 -0.02 0.26 0.24 0.09 -0.01 -0.34 5 6 -0.05 -0.05 -0.06 0.01 -0.20 0.17 0.06 0.01 0.09 6 1 0.15 0.39 0.00 0.00 0.00 0.11 -0.12 -0.19 0.00 7 1 -0.18 -0.02 0.02 0.09 -0.12 0.14 0.28 0.01 -0.03 8 1 -0.05 -0.17 -0.27 0.02 -0.26 0.24 0.09 -0.01 0.34 9 6 -0.05 -0.05 0.06 0.01 -0.20 -0.17 -0.06 -0.01 0.09 10 6 0.12 0.11 0.00 0.00 0.00 -0.12 0.10 0.04 0.00 11 1 -0.18 -0.02 -0.02 0.09 -0.12 -0.14 -0.28 -0.01 -0.03 12 1 -0.05 -0.17 0.27 0.02 -0.26 -0.24 -0.09 0.01 0.34 13 6 -0.05 -0.05 -0.06 -0.01 0.20 -0.17 -0.06 -0.01 -0.09 14 1 0.15 0.39 0.00 0.00 0.00 -0.11 0.12 0.19 0.00 15 1 -0.18 -0.02 0.02 -0.09 0.12 -0.14 -0.28 -0.01 0.03 16 1 -0.05 -0.17 -0.27 -0.02 0.26 -0.24 -0.09 0.01 -0.34 7 8 9 BU AG AG Frequencies -- 487.2830 514.9392 781.0529 Red. masses -- 1.5376 2.7640 1.3924 Frc consts -- 0.2151 0.4318 0.5005 IR Inten -- 1.3369 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 -0.06 -0.07 -0.05 -0.06 -0.02 0.00 0.03 2 6 -0.05 0.09 0.00 -0.08 0.23 0.00 -0.02 -0.12 0.00 3 1 0.22 0.06 0.03 0.05 -0.04 0.01 0.08 0.30 0.02 4 1 0.04 -0.20 -0.25 -0.06 -0.09 -0.14 0.00 -0.13 -0.08 5 6 0.01 -0.05 0.06 -0.07 -0.05 0.06 -0.02 0.00 -0.03 6 1 -0.02 0.40 0.00 -0.04 0.59 0.00 0.05 0.49 0.00 7 1 0.22 0.06 -0.03 0.05 -0.04 -0.01 0.08 0.30 -0.02 8 1 0.04 -0.20 0.25 -0.06 -0.09 0.14 0.00 -0.13 0.08 9 6 0.01 -0.05 -0.06 0.07 0.05 0.06 0.02 0.00 -0.03 10 6 -0.05 0.09 0.00 0.08 -0.23 0.00 0.02 0.12 0.00 11 1 0.22 0.06 0.03 -0.05 0.04 -0.01 -0.08 -0.30 -0.02 12 1 0.04 -0.20 -0.25 0.06 0.09 0.14 0.00 0.13 0.08 13 6 0.01 -0.05 0.06 0.07 0.05 -0.06 0.02 0.00 0.03 14 1 -0.02 0.40 0.00 0.04 -0.59 0.00 -0.05 -0.49 0.00 15 1 0.22 0.06 -0.03 -0.05 0.04 0.01 -0.08 -0.30 0.02 16 1 0.04 -0.20 0.25 0.06 0.09 -0.14 0.00 0.13 -0.08 10 11 12 BU BG AU Frequencies -- 790.7565 830.1504 883.9246 Red. masses -- 1.7411 1.1719 1.1219 Frc consts -- 0.6414 0.4758 0.5165 IR Inten -- 168.1296 0.0000 30.1374 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.03 -0.05 0.01 0.03 0.02 0.00 -0.04 2 6 -0.01 0.16 0.00 0.00 0.00 0.02 0.00 0.00 0.04 3 1 -0.02 -0.35 0.03 0.21 0.25 0.12 -0.12 -0.44 -0.01 4 1 -0.01 0.12 0.04 0.00 -0.28 -0.21 0.02 -0.10 0.13 5 6 0.01 -0.04 0.03 0.05 -0.01 0.03 -0.02 0.00 -0.04 6 1 -0.09 -0.43 0.00 0.00 0.00 -0.08 0.00 0.00 0.17 7 1 -0.02 -0.35 -0.03 -0.21 -0.25 0.12 0.12 0.44 -0.01 8 1 -0.01 0.12 -0.04 0.00 0.28 -0.21 -0.02 0.10 0.13 9 6 0.01 -0.04 -0.03 0.05 -0.01 -0.03 0.02 0.00 -0.04 10 6 -0.01 0.16 0.00 0.00 0.00 -0.02 0.00 0.00 0.04 11 1 -0.02 -0.35 0.03 -0.21 -0.25 -0.12 -0.12 -0.44 -0.01 12 1 -0.01 0.12 0.04 0.00 0.28 0.21 0.02 -0.10 0.13 13 6 0.01 -0.04 0.03 -0.05 0.01 -0.03 -0.02 0.00 -0.04 14 1 -0.09 -0.43 0.00 0.00 0.00 0.08 0.00 0.00 0.17 15 1 -0.02 -0.35 -0.03 0.21 0.25 -0.12 0.12 0.44 -0.01 16 1 -0.01 0.12 -0.04 0.00 -0.28 0.21 -0.02 0.10 0.13 13 14 15 AU AG BU Frequencies -- 941.0101 988.2567 990.4153 Red. masses -- 1.2531 1.6961 1.1779 Frc consts -- 0.6538 0.9760 0.6808 IR Inten -- 1.2401 0.0000 19.0367 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.01 0.00 0.02 0.03 -0.10 -0.03 0.00 0.04 2 6 0.00 0.00 -0.03 0.01 -0.09 0.00 0.04 0.04 0.00 3 1 -0.20 0.15 -0.19 -0.20 -0.31 -0.15 0.13 0.24 0.07 4 1 0.03 0.21 0.29 0.01 -0.06 0.10 0.01 -0.25 -0.07 5 6 -0.07 -0.01 0.00 0.02 0.03 0.10 -0.03 0.00 -0.04 6 1 0.00 0.00 0.19 0.07 0.36 0.00 -0.02 -0.45 0.00 7 1 0.20 -0.15 -0.19 -0.20 -0.31 0.15 0.13 0.24 -0.07 8 1 -0.03 -0.21 0.29 0.01 -0.06 -0.10 0.01 -0.25 0.07 9 6 0.07 0.01 0.00 -0.02 -0.03 0.10 -0.03 0.00 0.04 10 6 0.00 0.00 -0.03 -0.01 0.09 0.00 0.04 0.04 0.00 11 1 -0.20 0.15 -0.19 0.20 0.31 0.15 0.13 0.24 0.07 12 1 0.03 0.21 0.29 -0.01 0.06 -0.10 0.01 -0.25 -0.07 13 6 -0.07 -0.01 0.00 -0.02 -0.03 -0.10 -0.03 0.00 -0.04 14 1 0.00 0.00 0.19 -0.07 -0.36 0.00 -0.02 -0.45 0.00 15 1 0.20 -0.15 -0.19 0.20 0.31 -0.15 0.13 0.24 -0.07 16 1 -0.03 -0.21 0.29 -0.01 0.06 0.10 0.01 -0.25 0.07 16 17 18 BG BU AG Frequencies -- 1002.8091 1036.7979 1053.8520 Red. masses -- 1.0371 1.6623 1.2758 Frc consts -- 0.6145 1.0528 0.8348 IR Inten -- 0.0000 0.2537 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.01 0.01 0.03 0.11 0.00 -0.02 -0.07 2 6 0.00 0.00 0.00 -0.05 -0.01 0.00 0.03 0.01 0.00 3 1 0.14 -0.24 0.16 0.21 -0.29 0.30 -0.14 0.35 -0.24 4 1 -0.04 0.23 -0.23 0.03 -0.07 -0.04 -0.03 0.18 0.01 5 6 0.02 0.00 0.01 0.01 0.03 -0.11 0.00 -0.02 0.07 6 1 0.00 0.00 -0.28 -0.04 0.15 0.00 0.02 -0.10 0.00 7 1 -0.14 0.24 0.16 0.21 -0.29 -0.30 -0.14 0.35 0.24 8 1 0.04 -0.23 -0.23 0.03 -0.07 0.04 -0.03 0.18 -0.01 9 6 0.02 0.00 -0.01 0.01 0.03 0.11 0.00 0.02 0.07 10 6 0.00 0.00 0.00 -0.05 -0.01 0.00 -0.03 -0.01 0.00 11 1 -0.14 0.24 -0.16 0.21 -0.29 0.30 0.14 -0.35 0.24 12 1 0.04 -0.23 0.23 0.03 -0.07 -0.04 0.03 -0.18 -0.01 13 6 -0.02 0.00 -0.01 0.01 0.03 -0.11 0.00 0.02 -0.07 14 1 0.00 0.00 0.28 -0.04 0.15 0.00 -0.02 0.10 0.00 15 1 0.14 -0.24 -0.16 0.21 -0.29 -0.30 0.14 -0.35 -0.24 16 1 -0.04 0.23 0.23 0.03 -0.07 0.04 0.03 -0.18 0.01 19 20 21 AU BG AG Frequencies -- 1058.6813 1128.4099 1128.7495 Red. masses -- 1.0497 1.2298 1.2098 Frc consts -- 0.6932 0.9226 0.9081 IR Inten -- 1.4313 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.01 0.00 -0.07 0.02 0.05 -0.01 0.03 2 6 0.00 0.00 -0.01 0.00 0.00 0.03 -0.04 0.00 0.00 3 1 0.07 -0.18 0.09 -0.01 0.35 -0.08 0.03 -0.07 0.04 4 1 -0.01 0.42 -0.12 -0.04 0.33 -0.06 0.00 0.45 0.02 5 6 -0.02 -0.02 0.01 0.00 0.07 0.02 0.05 -0.01 -0.03 6 1 0.00 0.00 -0.16 0.00 0.00 -0.03 -0.01 0.27 0.00 7 1 -0.07 0.18 0.09 0.01 -0.35 -0.08 0.03 -0.07 -0.04 8 1 0.01 -0.42 -0.12 0.04 -0.33 -0.06 0.00 0.45 -0.02 9 6 0.02 0.02 0.01 0.00 0.07 -0.02 -0.05 0.01 -0.03 10 6 0.00 0.00 -0.01 0.00 0.00 -0.03 0.04 0.00 0.00 11 1 0.07 -0.18 0.09 0.01 -0.35 0.08 -0.03 0.07 -0.04 12 1 -0.01 0.42 -0.12 0.04 -0.33 0.06 0.00 -0.45 -0.02 13 6 -0.02 -0.02 0.01 0.00 -0.07 -0.02 -0.05 0.01 0.03 14 1 0.00 0.00 -0.16 0.00 0.00 0.03 0.01 -0.27 0.00 15 1 -0.07 0.18 0.09 -0.01 0.35 0.08 -0.03 0.07 0.04 16 1 0.01 -0.42 -0.12 -0.04 0.33 0.06 0.00 -0.45 0.02 22 23 24 BU AU AG Frequencies -- 1160.3014 1260.1070 1272.6409 Red. masses -- 1.3728 1.4098 1.8601 Frc consts -- 1.0890 1.3190 1.7750 IR Inten -- 0.5387 1.4999 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 -0.06 -0.05 -0.02 -0.04 -0.08 0.01 -0.01 2 6 -0.01 -0.03 0.00 0.00 0.00 0.09 0.16 -0.04 0.00 3 1 -0.10 -0.22 -0.06 -0.05 0.08 -0.07 0.06 -0.11 0.08 4 1 0.05 -0.41 0.11 -0.07 0.17 -0.21 -0.08 0.19 -0.39 5 6 0.01 0.07 0.06 0.05 0.02 -0.04 -0.08 0.01 0.01 6 1 0.00 -0.04 0.00 0.00 0.00 0.54 0.17 0.01 0.00 7 1 -0.10 -0.22 0.06 0.05 -0.08 -0.07 0.06 -0.11 -0.08 8 1 0.05 -0.41 -0.11 0.07 -0.17 -0.21 -0.08 0.19 0.39 9 6 0.01 0.07 -0.06 -0.05 -0.02 -0.04 0.08 -0.01 0.01 10 6 -0.01 -0.03 0.00 0.00 0.00 0.09 -0.16 0.04 0.00 11 1 -0.10 -0.22 -0.06 -0.05 0.08 -0.07 -0.06 0.11 -0.08 12 1 0.05 -0.41 0.11 -0.07 0.17 -0.21 0.08 -0.19 0.39 13 6 0.01 0.07 0.06 0.05 0.02 -0.04 0.08 -0.01 -0.01 14 1 0.00 -0.04 0.00 0.00 0.00 0.54 -0.17 -0.01 0.00 15 1 -0.10 -0.22 0.06 0.05 -0.08 -0.07 -0.06 0.11 0.08 16 1 0.05 -0.41 -0.11 0.07 -0.17 -0.21 0.08 -0.19 -0.39 25 26 27 BG BU AU Frequencies -- 1296.7439 1302.2861 1439.3884 Red. masses -- 1.2897 2.0166 1.4157 Frc consts -- 1.2777 2.0151 1.7282 IR Inten -- 0.0000 1.6592 0.5853 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.04 -0.08 0.03 -0.04 0.03 -0.01 -0.01 2 6 0.00 0.00 0.06 0.16 -0.04 0.00 0.00 0.00 0.13 3 1 -0.04 -0.06 -0.02 0.02 -0.22 0.07 -0.26 0.04 -0.20 4 1 -0.06 0.08 -0.20 -0.07 0.08 -0.38 0.03 -0.02 -0.17 5 6 0.05 -0.01 -0.04 -0.08 0.03 0.04 -0.03 0.01 -0.01 6 1 0.00 0.00 0.61 0.17 0.00 0.00 0.00 0.00 -0.46 7 1 0.04 0.06 -0.02 0.02 -0.22 -0.07 0.26 -0.04 -0.20 8 1 0.06 -0.08 -0.20 -0.07 0.08 0.38 -0.03 0.02 -0.17 9 6 0.05 -0.01 0.04 -0.08 0.03 -0.04 0.03 -0.01 -0.01 10 6 0.00 0.00 -0.06 0.16 -0.04 0.00 0.00 0.00 0.13 11 1 0.04 0.06 0.02 0.02 -0.22 0.07 -0.26 0.04 -0.20 12 1 0.06 -0.08 0.20 -0.07 0.08 -0.38 0.03 -0.02 -0.17 13 6 -0.05 0.01 0.04 -0.08 0.03 0.04 -0.03 0.01 -0.01 14 1 0.00 0.00 -0.61 0.17 0.00 0.00 0.00 0.00 -0.46 15 1 -0.04 -0.06 0.02 0.02 -0.22 -0.07 0.26 -0.04 -0.20 16 1 -0.06 0.08 0.20 -0.07 0.08 0.38 -0.03 0.02 -0.17 28 29 30 BG BU AG Frequencies -- 1472.6080 1549.4586 1550.3011 Red. masses -- 1.2318 1.2588 1.2351 Frc consts -- 1.5738 1.7805 1.7489 IR Inten -- 0.0000 7.3610 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.00 -0.04 0.00 -0.06 0.04 0.00 0.06 2 6 0.00 0.00 -0.09 0.03 -0.02 0.00 -0.03 0.02 0.00 3 1 0.31 0.02 0.19 0.33 0.01 0.15 -0.33 -0.04 -0.15 4 1 -0.04 0.10 0.26 -0.07 0.07 0.32 0.07 -0.07 -0.32 5 6 0.02 0.02 0.00 -0.04 0.00 0.06 0.04 0.00 -0.06 6 1 0.00 0.00 0.26 0.04 0.00 0.00 -0.04 0.01 0.00 7 1 -0.31 -0.02 0.19 0.33 0.01 -0.15 -0.33 -0.04 0.15 8 1 0.04 -0.10 0.26 -0.07 0.07 -0.32 0.07 -0.07 0.32 9 6 0.02 0.02 0.00 -0.04 0.00 -0.06 -0.04 0.00 -0.06 10 6 0.00 0.00 0.09 0.03 -0.02 0.00 0.03 -0.02 0.00 11 1 -0.31 -0.02 -0.19 0.33 0.01 0.15 0.33 0.04 0.15 12 1 0.04 -0.10 -0.26 -0.07 0.07 0.32 -0.07 0.07 0.32 13 6 -0.02 -0.02 0.00 -0.04 0.00 0.06 -0.04 0.00 0.06 14 1 0.00 0.00 -0.26 0.04 0.00 0.00 0.04 -0.01 0.00 15 1 0.31 0.02 -0.19 0.33 0.01 -0.15 0.33 0.04 -0.15 16 1 -0.04 0.10 -0.26 -0.07 0.07 -0.32 -0.07 0.07 -0.32 31 32 33 AU BG BG Frequencies -- 1556.2587 1609.3818 3127.7493 Red. masses -- 1.6045 2.9057 1.0584 Frc consts -- 2.2895 4.4343 6.1007 IR Inten -- 0.0015 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.08 0.04 -0.02 0.13 0.01 0.01 0.03 2 6 0.00 0.00 0.11 0.00 0.00 -0.22 0.00 0.00 0.00 3 1 0.27 0.08 0.07 -0.22 -0.02 -0.01 0.18 -0.07 -0.30 4 1 -0.07 0.10 0.34 0.08 -0.02 -0.31 -0.34 -0.04 -0.02 5 6 0.03 0.01 -0.08 -0.04 0.02 0.13 -0.01 -0.01 0.03 6 1 0.00 0.00 -0.21 0.00 0.00 0.32 0.00 0.00 0.00 7 1 -0.27 -0.08 0.07 0.22 0.02 -0.01 -0.18 0.07 -0.30 8 1 0.07 -0.10 0.34 -0.08 0.02 -0.31 0.34 0.04 -0.02 9 6 -0.03 -0.01 -0.08 -0.04 0.02 -0.13 -0.01 -0.01 -0.03 10 6 0.00 0.00 0.11 0.00 0.00 0.22 0.00 0.00 0.00 11 1 0.27 0.08 0.07 0.22 0.02 0.01 -0.18 0.07 0.30 12 1 -0.07 0.10 0.34 -0.08 0.02 0.31 0.34 0.04 0.02 13 6 0.03 0.01 -0.08 0.04 -0.02 -0.13 0.01 0.01 -0.03 14 1 0.00 0.00 -0.21 0.00 0.00 -0.32 0.00 0.00 0.00 15 1 -0.27 -0.08 0.07 -0.22 -0.02 0.01 0.18 -0.07 0.30 16 1 0.07 -0.10 0.34 0.08 -0.02 0.31 -0.34 -0.04 0.02 34 35 36 BU AU AG Frequencies -- 3128.8847 3131.8776 3132.5663 Red. masses -- 1.0586 1.0574 1.0602 Frc consts -- 6.1062 6.1106 6.1295 IR Inten -- 25.1687 52.8073 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.03 -0.02 -0.01 -0.03 -0.01 -0.01 -0.03 2 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 3 1 0.18 -0.07 -0.31 -0.18 0.07 0.29 -0.17 0.07 0.29 4 1 -0.30 -0.03 -0.01 0.35 0.04 0.02 0.28 0.03 0.01 5 6 0.01 0.01 -0.03 0.02 0.01 -0.03 -0.01 -0.01 0.03 6 1 -0.21 0.02 0.00 0.00 0.00 0.00 0.30 -0.03 0.00 7 1 0.18 -0.07 0.31 0.18 -0.07 0.29 -0.17 0.07 -0.29 8 1 -0.30 -0.03 0.01 -0.35 -0.04 0.02 0.28 0.03 -0.01 9 6 0.01 0.01 0.03 -0.02 -0.01 -0.03 0.01 0.01 0.03 10 6 0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 11 1 0.18 -0.07 -0.31 -0.18 0.07 0.29 0.17 -0.07 -0.29 12 1 -0.30 -0.03 -0.01 0.35 0.04 0.02 -0.28 -0.03 -0.01 13 6 0.01 0.01 -0.03 0.02 0.01 -0.03 0.01 0.01 -0.03 14 1 -0.21 0.02 0.00 0.00 0.00 0.00 -0.30 0.03 0.00 15 1 0.18 -0.07 0.31 0.18 -0.07 0.29 0.17 -0.07 0.29 16 1 -0.30 -0.03 0.01 -0.35 -0.04 0.02 -0.28 -0.03 0.01 37 38 39 BU AG AU Frequencies -- 3143.7550 3145.0282 3195.9806 Red. masses -- 1.0885 1.0861 1.1148 Frc consts -- 6.3386 6.3295 6.7089 IR Inten -- 21.6788 0.0000 11.3246 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.02 0.00 0.01 -0.04 0.00 0.02 2 6 -0.06 0.01 0.00 -0.05 0.01 0.00 0.00 0.00 0.00 3 1 0.02 0.00 -0.03 0.04 -0.02 -0.07 0.17 -0.07 -0.30 4 1 -0.19 -0.02 -0.01 -0.22 -0.03 -0.02 0.34 0.04 0.03 5 6 0.01 0.00 -0.01 0.02 0.00 -0.01 0.04 0.00 0.02 6 1 0.64 -0.07 0.00 0.61 -0.07 0.00 0.00 0.00 0.00 7 1 0.02 0.00 0.03 0.04 -0.02 0.07 -0.17 0.07 -0.30 8 1 -0.19 -0.02 0.01 -0.22 -0.03 0.02 -0.34 -0.04 0.03 9 6 0.01 0.00 0.01 -0.02 0.00 -0.01 -0.04 0.00 0.02 10 6 -0.06 0.01 0.00 0.05 -0.01 0.00 0.00 0.00 0.00 11 1 0.02 0.00 -0.03 -0.04 0.02 0.07 0.17 -0.07 -0.30 12 1 -0.19 -0.02 -0.01 0.22 0.03 0.02 0.34 0.04 0.03 13 6 0.01 0.00 -0.01 -0.02 0.00 0.01 0.04 0.00 0.02 14 1 0.64 -0.07 0.00 -0.61 0.07 0.00 0.00 0.00 0.00 15 1 0.02 0.00 0.03 -0.04 0.02 -0.07 -0.17 0.07 -0.30 16 1 -0.19 -0.02 0.01 0.22 0.03 -0.02 -0.34 -0.04 0.03 40 41 42 AG BG BU Frequencies -- 3199.4432 3200.0675 3202.4601 Red. masses -- 1.1143 1.1139 1.1119 Frc consts -- 6.7206 6.7205 6.7190 IR Inten -- 0.0000 0.0000 62.2972 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.02 0.04 0.00 -0.02 0.04 0.00 -0.02 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 3 1 0.16 -0.07 -0.30 -0.16 0.07 0.29 -0.16 0.07 0.28 4 1 0.34 0.04 0.03 -0.35 -0.05 -0.03 -0.35 -0.04 -0.03 5 6 -0.04 0.00 -0.02 -0.04 0.00 -0.02 0.04 0.00 0.02 6 1 0.16 -0.02 0.00 0.00 0.00 0.00 -0.17 0.02 0.00 7 1 0.16 -0.07 0.30 0.16 -0.07 0.29 -0.16 0.07 -0.28 8 1 0.34 0.04 -0.03 0.35 0.05 -0.03 -0.35 -0.04 0.03 9 6 0.04 0.00 -0.02 -0.04 0.00 0.02 0.04 0.00 -0.02 10 6 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 11 1 -0.16 0.07 0.30 0.16 -0.07 -0.29 -0.16 0.07 0.28 12 1 -0.34 -0.04 -0.03 0.35 0.05 0.03 -0.35 -0.04 -0.03 13 6 0.04 0.00 0.02 0.04 0.00 0.02 0.04 0.00 0.02 14 1 -0.16 0.02 0.00 0.00 0.00 0.00 -0.17 0.02 0.00 15 1 -0.16 0.07 -0.30 -0.16 0.07 -0.29 -0.16 0.07 -0.28 16 1 -0.34 -0.04 0.03 -0.35 -0.05 0.03 -0.35 -0.04 0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 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 -- 399.64783 443.41565 733.83698 X -0.24485 0.00000 0.96956 Y 0.96956 0.00000 0.24485 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.21673 0.19533 0.11803 Rotational constants (GHZ): 4.51583 4.07009 2.45932 1 imaginary frequencies ignored. Zero-point vibrational energy 372961.4 (Joules/Mol) 89.13991 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 280.70 377.84 538.05 560.66 630.98 (Kelvin) 701.09 740.88 1123.76 1137.72 1194.40 1271.77 1353.90 1421.88 1424.99 1442.82 1491.72 1516.26 1523.20 1623.53 1624.02 1669.41 1813.01 1831.04 1865.72 1873.70 2070.96 2118.75 2229.32 2230.53 2239.11 2315.54 4500.13 4501.76 4506.07 4507.06 4523.16 4524.99 4598.30 4603.28 4604.18 4607.62 Zero-point correction= 0.142053 (Hartree/Particle) Thermal correction to Energy= 0.147982 Thermal correction to Enthalpy= 0.148926 Thermal correction to Gibbs Free Energy= 0.113814 Sum of electronic and zero-point Energies= -234.414879 Sum of electronic and thermal Energies= -234.408951 Sum of electronic and thermal Enthalpies= -234.408006 Sum of electronic and thermal Free Energies= -234.443118 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.860 23.285 73.899 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 24.989 Vibrational 91.082 17.323 9.780 Vibration 1 0.636 1.847 2.179 Vibration 2 0.670 1.741 1.644 Vibration 3 0.745 1.526 1.063 Vibration 4 0.758 1.492 1.001 Vibration 5 0.799 1.386 0.831 Vibration 6 0.843 1.278 0.691 Vibration 7 0.870 1.217 0.622 Q Log10(Q) Ln(Q) Total Bot 0.445960D-52 -52.350704 -120.541950 Total V=0 0.975494D+13 12.989225 29.908795 Vib (Bot) 0.236395D-64 -64.626362 -148.807697 Vib (Bot) 1 0.102394D+01 0.010273 0.023655 Vib (Bot) 2 0.738665D+00 -0.131552 -0.302911 Vib (Bot) 3 0.485515D+00 -0.313798 -0.722546 Vib (Bot) 4 0.460825D+00 -0.336464 -0.774738 Vib (Bot) 5 0.394641D+00 -0.403797 -0.929778 Vib (Bot) 6 0.341072D+00 -0.467154 -1.075661 Vib (Bot) 7 0.314914D+00 -0.501808 -1.155455 Vib (V=0) 0.517091D+01 0.713567 1.643049 Vib (V=0) 1 0.163949D+01 0.214710 0.494388 Vib (V=0) 2 0.139198D+01 0.143633 0.330726 Vib (V=0) 3 0.119694D+01 0.078072 0.179768 Vib (V=0) 4 0.117997D+01 0.071871 0.165489 Vib (V=0) 5 0.113698D+01 0.055752 0.128374 Vib (V=0) 6 0.110525D+01 0.043461 0.100074 Vib (V=0) 7 0.109091D+01 0.037788 0.087009 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.645447D+05 4.809860 11.075113 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017737 0.000002545 0.000029450 2 6 -0.000038490 0.000008283 0.000000000 3 1 0.000001404 -0.000001954 -0.000006895 4 1 -0.000007587 0.000000893 -0.000000558 5 6 0.000017737 0.000002545 -0.000029450 6 1 0.000011259 -0.000000228 0.000000000 7 1 0.000001404 -0.000001954 0.000006895 8 1 -0.000007587 0.000000893 0.000000558 9 6 -0.000017737 -0.000002545 -0.000029450 10 6 0.000038490 -0.000008283 0.000000000 11 1 -0.000001404 0.000001954 0.000006895 12 1 0.000007587 -0.000000893 0.000000558 13 6 -0.000017737 -0.000002545 0.000029450 14 1 -0.000011259 0.000000228 0.000000000 15 1 -0.000001404 0.000001954 -0.000006895 16 1 0.000007587 -0.000000893 -0.000000558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038490 RMS 0.000013351 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025769 RMS 0.000006252 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 --- -0.04062 0.00459 0.00737 0.00928 0.01135 Eigenvalues --- 0.01541 0.02386 0.02564 0.03869 0.04035 Eigenvalues --- 0.04293 0.04573 0.05224 0.05370 0.05490 Eigenvalues --- 0.05722 0.05813 0.05833 0.06035 0.07186 Eigenvalues --- 0.07373 0.07593 0.08851 0.10575 0.11473 Eigenvalues --- 0.13904 0.15111 0.15252 0.34232 0.34811 Eigenvalues --- 0.34953 0.35049 0.35130 0.35223 0.35270 Eigenvalues --- 0.35524 0.35581 0.35681 0.35876 0.41686 Eigenvalues --- 0.45022 0.47052 Eigenvectors required to have negative eigenvalues: R9 R4 R1 R13 R10 1 0.56579 -0.56579 0.11380 0.11380 -0.11380 R5 D38 D1 D33 D16 1 -0.11380 -0.10814 -0.10814 -0.10814 -0.10814 Angle between quadratic step and forces= 62.82 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003260 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.20D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65981 0.00003 0.00000 0.00005 0.00005 2.65986 R2 2.05965 -0.00001 0.00000 -0.00002 -0.00002 2.05963 R3 2.05715 -0.00001 0.00000 -0.00002 -0.00002 2.05713 R4 3.71794 0.00001 0.00000 0.00015 0.00015 3.71809 R5 2.65981 0.00003 0.00000 0.00005 0.00005 2.65986 R6 2.06077 -0.00001 0.00000 -0.00004 -0.00004 2.06073 R7 2.05965 -0.00001 0.00000 -0.00002 -0.00002 2.05963 R8 2.05715 -0.00001 0.00000 -0.00002 -0.00002 2.05713 R9 3.71794 0.00001 0.00000 0.00015 0.00015 3.71809 R10 2.65981 0.00003 0.00000 0.00005 0.00005 2.65986 R11 2.05965 -0.00001 0.00000 -0.00002 -0.00002 2.05963 R12 2.05715 -0.00001 0.00000 -0.00002 -0.00002 2.05713 R13 2.65981 0.00003 0.00000 0.00005 0.00005 2.65986 R14 2.06077 -0.00001 0.00000 -0.00004 -0.00004 2.06073 R15 2.05965 -0.00001 0.00000 -0.00002 -0.00002 2.05963 R16 2.05715 -0.00001 0.00000 -0.00002 -0.00002 2.05713 A1 2.06397 0.00000 0.00000 -0.00001 -0.00001 2.06395 A2 2.05891 0.00000 0.00000 0.00001 0.00001 2.05892 A3 1.80900 0.00000 0.00000 -0.00002 -0.00002 1.80898 A4 1.96306 0.00000 0.00000 0.00003 0.00003 1.96309 A5 1.78712 0.00000 0.00000 -0.00001 -0.00001 1.78711 A6 1.70608 0.00000 0.00000 -0.00001 -0.00001 1.70608 A7 2.09292 0.00000 0.00000 0.00001 0.00001 2.09292 A8 2.05341 0.00000 0.00000 0.00001 0.00001 2.05342 A9 2.05341 0.00000 0.00000 0.00001 0.00001 2.05342 A10 2.06397 0.00000 0.00000 -0.00001 -0.00001 2.06395 A11 2.05891 0.00000 0.00000 0.00001 0.00001 2.05892 A12 1.80900 0.00000 0.00000 -0.00002 -0.00002 1.80898 A13 1.96306 0.00000 0.00000 0.00003 0.00003 1.96309 A14 1.78712 0.00000 0.00000 -0.00001 -0.00001 1.78711 A15 1.70608 0.00000 0.00000 -0.00001 -0.00001 1.70608 A16 1.80900 0.00000 0.00000 -0.00002 -0.00002 1.80898 A17 1.78712 0.00000 0.00000 -0.00001 -0.00001 1.78711 A18 1.70608 0.00000 0.00000 -0.00001 -0.00001 1.70608 A19 2.06397 0.00000 0.00000 -0.00001 -0.00001 2.06395 A20 2.05891 0.00000 0.00000 0.00001 0.00001 2.05892 A21 1.96306 0.00000 0.00000 0.00003 0.00003 1.96309 A22 2.09292 0.00000 0.00000 0.00001 0.00001 2.09292 A23 2.05341 0.00000 0.00000 0.00001 0.00001 2.05342 A24 2.05341 0.00000 0.00000 0.00001 0.00001 2.05342 A25 1.80900 0.00000 0.00000 -0.00002 -0.00002 1.80898 A26 1.78712 0.00000 0.00000 -0.00001 -0.00001 1.78711 A27 1.70608 0.00000 0.00000 -0.00001 -0.00001 1.70608 A28 2.06397 0.00000 0.00000 -0.00001 -0.00001 2.06395 A29 2.05891 0.00000 0.00000 0.00001 0.00001 2.05892 A30 1.96306 0.00000 0.00000 0.00003 0.00003 1.96309 D1 -3.09947 0.00000 0.00000 -0.00001 -0.00001 -3.09948 D2 -0.39510 0.00000 0.00000 0.00008 0.00008 -0.39502 D3 0.72341 0.00000 0.00000 -0.00006 -0.00006 0.72335 D4 -2.85541 0.00000 0.00000 0.00003 0.00003 -2.85538 D5 -1.13751 0.00000 0.00000 -0.00004 -0.00004 -1.13755 D6 1.56685 0.00000 0.00000 0.00005 0.00005 1.56690 D7 0.94335 0.00000 0.00000 0.00001 0.00001 0.94336 D8 3.09910 0.00000 0.00000 -0.00001 -0.00001 3.09908 D9 -1.17441 0.00000 0.00000 0.00001 0.00001 -1.17439 D10 3.09910 0.00000 0.00000 -0.00001 -0.00001 3.09908 D11 -1.02834 0.00000 0.00000 -0.00004 -0.00004 -1.02838 D12 0.98135 0.00000 0.00000 -0.00002 -0.00002 0.98133 D13 -1.17441 0.00000 0.00000 0.00001 0.00001 -1.17439 D14 0.98135 0.00000 0.00000 -0.00002 -0.00002 0.98133 D15 2.99103 0.00000 0.00000 0.00001 0.00001 2.99104 D16 3.09947 0.00000 0.00000 0.00001 0.00001 3.09948 D17 -0.72341 0.00000 0.00000 0.00006 0.00006 -0.72335 D18 1.13751 0.00000 0.00000 0.00004 0.00004 1.13755 D19 0.39510 0.00000 0.00000 -0.00008 -0.00008 0.39502 D20 2.85541 0.00000 0.00000 -0.00003 -0.00003 2.85538 D21 -1.56685 0.00000 0.00000 -0.00005 -0.00005 -1.56690 D22 -0.94335 0.00000 0.00000 -0.00001 -0.00001 -0.94336 D23 -3.09910 0.00000 0.00000 0.00001 0.00001 -3.09908 D24 1.17441 0.00000 0.00000 -0.00001 -0.00001 1.17439 D25 -3.09910 0.00000 0.00000 0.00001 0.00001 -3.09908 D26 1.02834 0.00000 0.00000 0.00004 0.00004 1.02838 D27 -0.98135 0.00000 0.00000 0.00002 0.00002 -0.98133 D28 1.17441 0.00000 0.00000 -0.00001 -0.00001 1.17439 D29 -0.98135 0.00000 0.00000 0.00002 0.00002 -0.98133 D30 -2.99103 0.00000 0.00000 -0.00001 -0.00001 -2.99104 D31 1.13751 0.00000 0.00000 0.00004 0.00004 1.13755 D32 -1.56685 0.00000 0.00000 -0.00005 -0.00005 -1.56690 D33 3.09947 0.00000 0.00000 0.00001 0.00001 3.09948 D34 0.39510 0.00000 0.00000 -0.00008 -0.00008 0.39502 D35 -0.72341 0.00000 0.00000 0.00006 0.00006 -0.72335 D36 2.85541 0.00000 0.00000 -0.00003 -0.00003 2.85538 D37 -1.13751 0.00000 0.00000 -0.00004 -0.00004 -1.13755 D38 -3.09947 0.00000 0.00000 -0.00001 -0.00001 -3.09948 D39 0.72341 0.00000 0.00000 -0.00006 -0.00006 0.72335 D40 1.56685 0.00000 0.00000 0.00005 0.00005 1.56690 D41 -0.39510 0.00000 0.00000 0.00008 0.00008 -0.39502 D42 -2.85541 0.00000 0.00000 0.00003 0.00003 -2.85538 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000103 0.001800 YES RMS Displacement 0.000033 0.001200 YES Predicted change in Energy=-4.967560D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4075 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0899 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0886 -DE/DX = 0.0 ! ! R4 R(1,13) 1.9674 -DE/DX = 0.0 ! ! R5 R(2,5) 1.4075 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0905 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0899 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0886 -DE/DX = 0.0 ! ! R9 R(5,9) 1.9674 -DE/DX = 0.0 ! ! R10 R(9,10) 1.4075 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0899 -DE/DX = 0.0 ! ! R12 R(9,12) 1.0886 -DE/DX = 0.0 ! ! R13 R(10,13) 1.4075 -DE/DX = 0.0 ! ! R14 R(10,14) 1.0905 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0899 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.2565 -DE/DX = 0.0 ! ! A2 A(2,1,4) 117.9669 -DE/DX = 0.0 ! ! A3 A(2,1,13) 103.6482 -DE/DX = 0.0 ! ! A4 A(3,1,4) 112.4753 -DE/DX = 0.0 ! ! A5 A(3,1,13) 102.3943 -DE/DX = 0.0 ! ! A6 A(4,1,13) 97.7513 -DE/DX = 0.0 ! ! A7 A(1,2,5) 119.9152 -DE/DX = 0.0 ! ! A8 A(1,2,6) 117.6515 -DE/DX = 0.0 ! ! A9 A(5,2,6) 117.6515 -DE/DX = 0.0 ! ! A10 A(2,5,7) 118.2565 -DE/DX = 0.0 ! ! A11 A(2,5,8) 117.9669 -DE/DX = 0.0 ! ! A12 A(2,5,9) 103.6482 -DE/DX = 0.0 ! ! A13 A(7,5,8) 112.4753 -DE/DX = 0.0 ! ! A14 A(7,5,9) 102.3943 -DE/DX = 0.0 ! ! A15 A(8,5,9) 97.7513 -DE/DX = 0.0 ! ! A16 A(5,9,10) 103.6482 -DE/DX = 0.0 ! ! A17 A(5,9,11) 102.3943 -DE/DX = 0.0 ! ! A18 A(5,9,12) 97.7513 -DE/DX = 0.0 ! ! A19 A(10,9,11) 118.2565 -DE/DX = 0.0 ! ! A20 A(10,9,12) 117.9669 -DE/DX = 0.0 ! ! A21 A(11,9,12) 112.4753 -DE/DX = 0.0 ! ! A22 A(9,10,13) 119.9152 -DE/DX = 0.0 ! ! A23 A(9,10,14) 117.6515 -DE/DX = 0.0 ! ! A24 A(13,10,14) 117.6515 -DE/DX = 0.0 ! ! A25 A(1,13,10) 103.6482 -DE/DX = 0.0 ! ! A26 A(1,13,15) 102.3943 -DE/DX = 0.0 ! ! A27 A(1,13,16) 97.7513 -DE/DX = 0.0 ! ! A28 A(10,13,15) 118.2565 -DE/DX = 0.0 ! ! A29 A(10,13,16) 117.9669 -DE/DX = 0.0 ! ! A30 A(15,13,16) 112.4753 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -177.5865 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -22.6377 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 41.4482 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -163.603 -DE/DX = 0.0 ! ! D5 D(13,1,2,5) -65.1747 -DE/DX = 0.0 ! ! D6 D(13,1,2,6) 89.7741 -DE/DX = 0.0 ! ! D7 D(2,1,13,10) 54.0498 -DE/DX = 0.0 ! ! D8 D(2,1,13,15) 177.5652 -DE/DX = 0.0 ! ! D9 D(2,1,13,16) -67.2885 -DE/DX = 0.0 ! ! D10 D(3,1,13,10) 177.5652 -DE/DX = 0.0 ! ! D11 D(3,1,13,15) -58.9193 -DE/DX = 0.0 ! ! D12 D(3,1,13,16) 56.227 -DE/DX = 0.0 ! ! D13 D(4,1,13,10) -67.2885 -DE/DX = 0.0 ! ! D14 D(4,1,13,15) 56.227 -DE/DX = 0.0 ! ! D15 D(4,1,13,16) 171.3732 -DE/DX = 0.0 ! ! D16 D(1,2,5,7) 177.5865 -DE/DX = 0.0 ! ! D17 D(1,2,5,8) -41.4482 -DE/DX = 0.0 ! ! D18 D(1,2,5,9) 65.1747 -DE/DX = 0.0 ! ! D19 D(6,2,5,7) 22.6377 -DE/DX = 0.0 ! ! D20 D(6,2,5,8) 163.603 -DE/DX = 0.0 ! ! D21 D(6,2,5,9) -89.7741 -DE/DX = 0.0 ! ! D22 D(2,5,9,10) -54.0498 -DE/DX = 0.0 ! ! D23 D(2,5,9,11) -177.5652 -DE/DX = 0.0 ! ! D24 D(2,5,9,12) 67.2885 -DE/DX = 0.0 ! ! D25 D(7,5,9,10) -177.5652 -DE/DX = 0.0 ! ! D26 D(7,5,9,11) 58.9193 -DE/DX = 0.0 ! ! D27 D(7,5,9,12) -56.227 -DE/DX = 0.0 ! ! D28 D(8,5,9,10) 67.2885 -DE/DX = 0.0 ! ! D29 D(8,5,9,11) -56.227 -DE/DX = 0.0 ! ! D30 D(8,5,9,12) -171.3732 -DE/DX = 0.0 ! ! D31 D(5,9,10,13) 65.1747 -DE/DX = 0.0 ! ! D32 D(5,9,10,14) -89.7741 -DE/DX = 0.0 ! ! D33 D(11,9,10,13) 177.5865 -DE/DX = 0.0 ! ! D34 D(11,9,10,14) 22.6377 -DE/DX = 0.0 ! ! D35 D(12,9,10,13) -41.4482 -DE/DX = 0.0 ! ! D36 D(12,9,10,14) 163.603 -DE/DX = 0.0 ! ! D37 D(9,10,13,1) -65.1747 -DE/DX = 0.0 ! ! D38 D(9,10,13,15) -177.5865 -DE/DX = 0.0 ! ! D39 D(9,10,13,16) 41.4482 -DE/DX = 0.0 ! ! D40 D(14,10,13,1) 89.7741 -DE/DX = 0.0 ! ! D41 D(14,10,13,15) -22.6377 -DE/DX = 0.0 ! ! D42 D(14,10,13,16) -163.603 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP89|Freq|RB3LYP|6-31G(d)|C6H10|YW10612|26 -Feb-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 31G(d) Freq||Title Card Required||0,1|C,-1.8556849518,0.7008575637,0.0 122958492|C,-2.478315221,1.0308158572,-1.206123|H,-2.3800337691,0.9329 777856,0.9391735086|H,-0.7806032579,0.8514105794,0.0934234895|C,-1.855 6849518,0.7008575637,-2.4245418492|H,-3.5630647854,1.1427719109,-1.206 123|H,-2.3800337691,0.9329777856,-3.3514195086|H,-0.7806032579,0.85141 05794,-2.5056694895|C,-1.8488604682,-1.2665781237,-2.4245418492|C,-1.2 26230199,-1.5965364172,-1.206123|H,-1.3245116509,-1.4986983456,-3.3514 195086|H,-2.9239421621,-1.4171311394,-2.5056694895|C,-1.8488604682,-1. 2665781237,0.0122958492|H,-0.1414806346,-1.7084924709,-1.206123|H,-1.3 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File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 26 06:07:35 2016.