Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5348. 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 29-Oct-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\chair_b3lyp.chk Default route: MaxDisk=10GB ------------------------------------------------------------------ # opt=(calcfc,ts) freq b3lyp/6-31g(d) scrf=check geom=connectivity ------------------------------------------------------------------ 1/5=1,10=4,14=-1,18=20,26=3,38=1,40=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=1,70=2,71=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=4,14=-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=1,70=5,71=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=1,14=-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; ----------- chair_b3lyp ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.26527 1.4149 0. H 1.26406 1.81475 0. C -0.26527 0.97484 1.20616 H 0.1876 1.30213 2.12569 H -1.32456 0.81147 1.2782 C -0.26527 0.97484 -1.20616 H -1.32456 0.81147 -1.2782 H 0.1876 1.30213 -2.12569 C -0.26527 -1.4149 0. H -1.26406 -1.81475 0. C 0.26527 -0.97484 1.20616 H -0.1876 -1.30213 2.12569 H 1.32456 -0.81147 1.2782 C 0.26527 -0.97484 -1.20616 H 1.32456 -0.81147 -1.2782 H -0.1876 -1.30213 -2.12569 Add virtual bond connecting atoms C11 and C3 Dist= 3.82D+00. Add virtual bond connecting atoms C14 and C6 Dist= 3.82D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3892 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3892 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0742 calculate D2E/DX2 analytically ! ! R6 R(3,11) 2.0206 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R9 R(6,14) 2.0206 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3892 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.3892 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0742 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1816 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1816 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.5064 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.0052 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8802 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 101.8515 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.8276 calculate D2E/DX2 analytically ! ! A8 A(4,3,11) 100.5442 calculate D2E/DX2 analytically ! ! A9 A(5,3,11) 96.4407 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 118.8802 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 119.0052 calculate D2E/DX2 analytically ! ! A12 A(1,6,14) 101.8515 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8276 calculate D2E/DX2 analytically ! ! A14 A(7,6,14) 96.4407 calculate D2E/DX2 analytically ! ! A15 A(8,6,14) 100.5442 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 118.1816 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 118.1816 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 120.5064 calculate D2E/DX2 analytically ! ! A19 A(3,11,9) 101.8515 calculate D2E/DX2 analytically ! ! A20 A(3,11,12) 100.5442 calculate D2E/DX2 analytically ! ! A21 A(3,11,13) 96.4407 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 119.0052 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 118.8802 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.8276 calculate D2E/DX2 analytically ! ! A25 A(6,14,9) 101.8515 calculate D2E/DX2 analytically ! ! A26 A(6,14,15) 96.4407 calculate D2E/DX2 analytically ! ! A27 A(6,14,16) 100.5442 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 118.8802 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 119.0052 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8276 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 18.0901 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 164.5336 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) -91.1872 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 177.7338 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -35.8227 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,11) 68.4565 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -164.5336 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -18.0901 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,14) 91.1872 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) 35.8227 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) -177.7338 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,14) -68.4565 calculate D2E/DX2 analytically ! ! D13 D(1,3,11,9) -54.9685 calculate D2E/DX2 analytically ! ! D14 D(1,3,11,12) -177.8581 calculate D2E/DX2 analytically ! ! D15 D(1,3,11,13) 66.3854 calculate D2E/DX2 analytically ! ! D16 D(4,3,11,9) -177.8581 calculate D2E/DX2 analytically ! ! D17 D(4,3,11,12) 59.2524 calculate D2E/DX2 analytically ! ! D18 D(4,3,11,13) -56.5041 calculate D2E/DX2 analytically ! ! D19 D(5,3,11,9) 66.3854 calculate D2E/DX2 analytically ! ! D20 D(5,3,11,12) -56.5041 calculate D2E/DX2 analytically ! ! D21 D(5,3,11,13) -172.2606 calculate D2E/DX2 analytically ! ! D22 D(1,6,14,9) 54.9685 calculate D2E/DX2 analytically ! ! D23 D(1,6,14,15) -66.3854 calculate D2E/DX2 analytically ! ! D24 D(1,6,14,16) 177.8581 calculate D2E/DX2 analytically ! ! D25 D(7,6,14,9) -66.3854 calculate D2E/DX2 analytically ! ! D26 D(7,6,14,15) 172.2606 calculate D2E/DX2 analytically ! ! D27 D(7,6,14,16) 56.5041 calculate D2E/DX2 analytically ! ! D28 D(8,6,14,9) 177.8581 calculate D2E/DX2 analytically ! ! D29 D(8,6,14,15) 56.5041 calculate D2E/DX2 analytically ! ! D30 D(8,6,14,16) -59.2524 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,3) -91.1872 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) 18.0901 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) 164.5336 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,3) 68.4565 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) 177.7338 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) -35.8227 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,6) 91.1872 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) -164.5336 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) -18.0901 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,6) -68.4565 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) 35.8227 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) -177.7338 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 0.265269 1.414895 0.000000 2 1 0 1.264058 1.814755 0.000000 3 6 0 -0.265269 0.974839 1.206163 4 1 0 0.187604 1.302130 2.125689 5 1 0 -1.324562 0.811472 1.278204 6 6 0 -0.265269 0.974839 -1.206163 7 1 0 -1.324562 0.811472 -1.278204 8 1 0 0.187604 1.302130 -2.125689 9 6 0 -0.265269 -1.414895 0.000000 10 1 0 -1.264058 -1.814755 0.000000 11 6 0 0.265269 -0.974839 1.206163 12 1 0 -0.187604 -1.302130 2.125689 13 1 0 1.324562 -0.811472 1.278204 14 6 0 0.265269 -0.974839 -1.206163 15 1 0 1.324562 -0.811472 -1.278204 16 1 0 -0.187604 -1.302130 -2.125689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075856 0.000000 3 C 1.389226 2.121115 0.000000 4 H 2.130094 2.437230 1.075983 0.000000 5 H 2.127319 3.056360 1.074235 1.801561 0.000000 6 C 1.389226 2.121115 2.412327 3.378380 2.705711 7 H 2.127319 3.056360 2.705711 3.756844 2.556407 8 H 2.130094 2.437230 3.378380 4.251378 3.756844 9 C 2.879094 3.573441 2.676875 3.479349 2.777160 10 H 3.573441 4.423201 3.199100 4.042381 2.921393 11 C 2.676875 3.199100 2.020573 2.456857 2.392418 12 H 3.479349 4.042381 2.456857 2.631150 2.545235 13 H 2.777160 2.921393 2.392418 2.545235 3.106737 14 C 2.676875 3.199100 3.146750 4.036318 3.448268 15 H 2.777160 2.921393 3.448268 4.164910 4.023311 16 H 3.479349 4.042381 4.036318 4.999717 4.164910 6 7 8 9 10 6 C 0.000000 7 H 1.074235 0.000000 8 H 1.075983 1.801561 0.000000 9 C 2.676875 2.777160 3.479349 0.000000 10 H 3.199100 2.921393 4.042381 1.075856 0.000000 11 C 3.146750 3.448268 4.036318 1.389226 2.121115 12 H 4.036318 4.164910 4.999717 2.130094 2.437230 13 H 3.448268 4.023311 4.164910 2.127319 3.056360 14 C 2.020573 2.392418 2.456857 1.389226 2.121115 15 H 2.392418 3.106737 2.545235 2.127319 3.056360 16 H 2.456857 2.545235 2.631150 2.130094 2.437230 11 12 13 14 15 11 C 0.000000 12 H 1.075983 0.000000 13 H 1.074235 1.801561 0.000000 14 C 2.412327 3.378380 2.705711 0.000000 15 H 2.705711 3.756844 2.556407 1.074235 0.000000 16 H 3.378380 4.251378 3.756844 1.075983 1.801561 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 0.265269 1.414895 0.000000 2 1 0 1.264058 1.814755 0.000000 3 6 0 -0.265269 0.974839 1.206163 4 1 0 0.187604 1.302130 2.125689 5 1 0 -1.324562 0.811472 1.278204 6 6 0 -0.265269 0.974839 -1.206163 7 1 0 -1.324562 0.811472 -1.278204 8 1 0 0.187604 1.302130 -2.125689 9 6 0 -0.265269 -1.414895 0.000000 10 1 0 -1.264058 -1.814755 0.000000 11 6 0 0.265269 -0.974839 1.206163 12 1 0 -0.187604 -1.302130 2.125689 13 1 0 1.324562 -0.811472 1.278204 14 6 0 0.265269 -0.974839 -1.206163 15 1 0 1.324562 -0.811472 -1.278204 16 1 0 -0.187604 -1.302130 -2.125689 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906978 4.0336405 2.4716399 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 231.7605397395 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) = -234.554468041 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= 1.34D-01 2.09D-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= 3.68D-02 9.61D-02. 15 vectors produced by pass 2 Test12= 1.11D-14 5.56D-09 XBig12= 5.83D-04 4.58D-03. 15 vectors produced by pass 3 Test12= 1.11D-14 5.56D-09 XBig12= 1.48D-05 7.34D-04. 15 vectors produced by pass 4 Test12= 1.11D-14 5.56D-09 XBig12= 1.40D-07 5.89D-05. 15 vectors produced by pass 5 Test12= 1.11D-14 5.56D-09 XBig12= 1.09D-09 7.84D-06. 12 vectors produced by pass 6 Test12= 1.11D-14 5.56D-09 XBig12= 3.27D-12 3.22D-07. 3 vectors produced by pass 7 Test12= 1.11D-14 5.56D-09 XBig12= 4.94D-15 9.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.11D-15 Solved reduced A of dimension 105 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 -10.16427 Alpha occ. eigenvalues -- -10.16427 -0.80947 -0.75414 -0.69867 -0.63359 Alpha occ. eigenvalues -- -0.55681 -0.54559 -0.47459 -0.45427 -0.43564 Alpha occ. eigenvalues -- -0.40539 -0.37429 -0.36277 -0.35921 -0.35147 Alpha occ. eigenvalues -- -0.33795 -0.25141 -0.19866 Alpha virt. eigenvalues -- 0.00319 0.05037 0.11103 0.11484 0.13347 Alpha virt. eigenvalues -- 0.14410 0.15287 0.15853 0.19326 0.19531 Alpha virt. eigenvalues -- 0.20367 0.20554 0.22953 0.31508 0.32010 Alpha virt. eigenvalues -- 0.36214 0.36530 0.50417 0.50720 0.51345 Alpha virt. eigenvalues -- 0.52543 0.57455 0.57521 0.60769 0.63202 Alpha virt. eigenvalues -- 0.63412 0.65707 0.67287 0.73331 0.75336 Alpha virt. eigenvalues -- 0.80033 0.81748 0.82562 0.85339 0.87110 Alpha virt. eigenvalues -- 0.87621 0.88488 0.91304 0.95035 0.95381 Alpha virt. eigenvalues -- 0.96024 0.97168 0.99107 1.07668 1.17191 Alpha virt. eigenvalues -- 1.18930 1.22769 1.23582 1.38024 1.39786 Alpha virt. eigenvalues -- 1.41893 1.54294 1.56256 1.56342 1.73330 Alpha virt. eigenvalues -- 1.74432 1.74788 1.79706 1.81791 1.90145 Alpha virt. eigenvalues -- 1.99381 2.02594 2.04817 2.07421 2.08764 Alpha virt. eigenvalues -- 2.10249 2.24491 2.27074 2.27309 2.27759 Alpha virt. eigenvalues -- 2.30192 2.31010 2.33064 2.50901 2.54257 Alpha virt. eigenvalues -- 2.60292 2.60519 2.77895 2.81352 2.86806 Alpha virt. eigenvalues -- 2.89759 4.17401 4.27042 4.28246 4.41850 Alpha virt. eigenvalues -- 4.42266 4.51023 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.786173 0.379942 0.566713 -0.028270 -0.033454 0.566713 2 H 0.379942 0.617873 -0.054918 -0.007562 0.006000 -0.054918 3 C 0.566713 -0.054918 5.088301 0.362206 0.377025 -0.046261 4 H -0.028270 -0.007562 0.362206 0.574618 -0.042432 0.005826 5 H -0.033454 0.006000 0.377025 -0.042432 0.571785 -0.009271 6 C 0.566713 -0.054918 -0.046261 0.005826 -0.009271 5.088301 7 H -0.033454 0.006000 -0.009271 -0.000096 0.005321 0.377025 8 H -0.028270 -0.007562 0.005826 -0.000231 -0.000096 0.362206 9 C -0.052438 -0.000376 -0.038310 0.001937 -0.006972 -0.038310 10 H -0.000376 0.000027 -0.001124 -0.000045 0.001553 -0.001124 11 C -0.038310 -0.001124 0.137349 -0.008719 -0.020615 -0.023410 12 H 0.001937 -0.000045 -0.008719 -0.000772 -0.002029 0.000595 13 H -0.006972 0.001553 -0.020615 -0.002029 0.002258 -0.000204 14 C -0.038310 -0.001124 -0.023410 0.000595 -0.000204 0.137349 15 H -0.006972 0.001553 -0.000204 -0.000044 0.000080 -0.020615 16 H 0.001937 -0.000045 0.000595 -0.000002 -0.000044 -0.008719 7 8 9 10 11 12 1 C -0.033454 -0.028270 -0.052438 -0.000376 -0.038310 0.001937 2 H 0.006000 -0.007562 -0.000376 0.000027 -0.001124 -0.000045 3 C -0.009271 0.005826 -0.038310 -0.001124 0.137349 -0.008719 4 H -0.000096 -0.000231 0.001937 -0.000045 -0.008719 -0.000772 5 H 0.005321 -0.000096 -0.006972 0.001553 -0.020615 -0.002029 6 C 0.377025 0.362206 -0.038310 -0.001124 -0.023410 0.000595 7 H 0.571785 -0.042432 -0.006972 0.001553 -0.000204 -0.000044 8 H -0.042432 0.574618 0.001937 -0.000045 0.000595 -0.000002 9 C -0.006972 0.001937 4.786173 0.379942 0.566713 -0.028270 10 H 0.001553 -0.000045 0.379942 0.617873 -0.054918 -0.007562 11 C -0.000204 0.000595 0.566713 -0.054918 5.088301 0.362206 12 H -0.000044 -0.000002 -0.028270 -0.007562 0.362206 0.574618 13 H 0.000080 -0.000044 -0.033454 0.006000 0.377025 -0.042432 14 C -0.020615 -0.008719 0.566713 -0.054918 -0.046261 0.005826 15 H 0.002258 -0.002029 -0.033454 0.006000 -0.009271 -0.000096 16 H -0.002029 -0.000772 -0.028270 -0.007562 0.005826 -0.000231 13 14 15 16 1 C -0.006972 -0.038310 -0.006972 0.001937 2 H 0.001553 -0.001124 0.001553 -0.000045 3 C -0.020615 -0.023410 -0.000204 0.000595 4 H -0.002029 0.000595 -0.000044 -0.000002 5 H 0.002258 -0.000204 0.000080 -0.000044 6 C -0.000204 0.137349 -0.020615 -0.008719 7 H 0.000080 -0.020615 0.002258 -0.002029 8 H -0.000044 -0.008719 -0.002029 -0.000772 9 C -0.033454 0.566713 -0.033454 -0.028270 10 H 0.006000 -0.054918 0.006000 -0.007562 11 C 0.377025 -0.046261 -0.009271 0.005826 12 H -0.042432 0.005826 -0.000096 -0.000231 13 H 0.571785 -0.009271 0.005321 -0.000096 14 C -0.009271 5.088301 0.377025 0.362206 15 H 0.005321 0.377025 0.571785 -0.042432 16 H -0.000096 0.362206 -0.042432 0.574618 Mulliken charges: 1 1 C -0.036589 2 H 0.114727 3 C -0.335183 4 H 0.145019 5 H 0.151096 6 C -0.335183 7 H 0.151096 8 H 0.145019 9 C -0.036589 10 H 0.114727 11 C -0.335183 12 H 0.145019 13 H 0.151096 14 C -0.335183 15 H 0.151096 16 H 0.145019 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.078138 3 C -0.039069 6 C -0.039069 9 C 0.078138 11 C -0.039069 14 C -0.039069 APT charges: 1 1 C -0.409301 2 H 0.421438 3 C -0.870036 4 H 0.496766 5 H 0.367201 6 C -0.870036 7 H 0.367201 8 H 0.496766 9 C -0.409301 10 H 0.421438 11 C -0.870036 12 H 0.496766 13 H 0.367201 14 C -0.870036 15 H 0.367201 16 H 0.496766 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.012137 3 C -0.006069 6 C -0.006069 9 C 0.012137 11 C -0.006069 14 C -0.006069 Electronic spatial extent (au): = 567.5847 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.1658 YY= -42.1758 ZZ= -35.4635 XY= 1.7576 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7692 YY= -4.2408 ZZ= 2.4715 XY= 1.7576 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= -90.8270 YYYY= -385.3570 ZZZZ= -312.4273 XXXY= 2.6368 XXXZ= 0.0000 YYYX= 11.8050 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -73.1323 XXZZ= -69.2042 YYZZ= -110.8787 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 3.8941 N-N= 2.317605397395D+02 E-N=-1.005916533382D+03 KE= 2.325131445654D+02 Symmetry AG KE= 7.508336699370D+01 Symmetry BG KE= 3.963741971099D+01 Symmetry AU KE= 4.169249661182D+01 Symmetry BU KE= 7.609986124890D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 77.353 11.188 124.171 0.000 0.000 120.971 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 -0.004162141 0.008947497 0.000000000 2 1 0.009799162 0.002682845 0.000000000 3 6 0.004248141 -0.005793133 0.002166142 4 1 0.002698342 0.003779107 0.008026188 5 1 -0.009241150 -0.000777958 0.001049997 6 6 0.004248141 -0.005793133 -0.002166142 7 1 -0.009241150 -0.000777958 -0.001049997 8 1 0.002698342 0.003779107 -0.008026188 9 6 0.004162141 -0.008947497 0.000000000 10 1 -0.009799162 -0.002682845 0.000000000 11 6 -0.004248141 0.005793133 0.002166142 12 1 -0.002698342 -0.003779107 0.008026188 13 1 0.009241150 0.000777958 0.001049997 14 6 -0.004248141 0.005793133 -0.002166142 15 1 0.009241150 0.000777958 -0.001049997 16 1 -0.002698342 -0.003779107 -0.008026188 ------------------------------------------------------------------- Cartesian Forces: Max 0.009799162 RMS 0.005241576 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012681703 RMS 0.004223712 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 --- -0.03848 0.00491 0.00825 0.00999 0.01196 Eigenvalues --- 0.01537 0.02514 0.02619 0.03859 0.03979 Eigenvalues --- 0.04159 0.04306 0.05333 0.05411 0.05423 Eigenvalues --- 0.05607 0.05685 0.05847 0.06160 0.06835 Eigenvalues --- 0.06984 0.07280 0.08292 0.10892 0.11934 Eigenvalues --- 0.13781 0.14643 0.15280 0.37533 0.37937 Eigenvalues --- 0.38060 0.38171 0.38197 0.38309 0.38316 Eigenvalues --- 0.38603 0.38674 0.38736 0.38945 0.45604 Eigenvalues --- 0.49293 0.52000 Eigenvectors required to have negative eigenvalues: R6 R9 D35 D4 D42 1 0.56444 -0.56444 -0.11338 -0.11338 -0.11338 D11 D32 D1 D39 D8 1 -0.11338 -0.11047 -0.11047 -0.11047 -0.11047 RFO step: Lambda0=0.000000000D+00 Lambda=-4.49635121D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01628417 RMS(Int)= 0.00045403 Iteration 2 RMS(Cart)= 0.00033243 RMS(Int)= 0.00027423 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00027423 ClnCor: largest displacement from symmetrization is 7.72D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 0.01010 0.00000 0.02607 0.02607 2.05914 R2 2.62526 0.01268 0.00000 0.02840 0.02840 2.65365 R3 2.62526 0.01268 0.00000 0.02840 0.02840 2.65365 R4 2.03331 0.00915 0.00000 0.02416 0.02416 2.05747 R5 2.03001 0.00929 0.00000 0.02479 0.02479 2.05480 R6 3.81833 0.00278 0.00000 -0.04448 -0.04448 3.77385 R7 2.03001 0.00929 0.00000 0.02479 0.02479 2.05480 R8 2.03331 0.00915 0.00000 0.02416 0.02416 2.05747 R9 3.81833 0.00278 0.00000 -0.04448 -0.04448 3.77385 R10 2.03307 0.01010 0.00000 0.02607 0.02607 2.05914 R11 2.62526 0.01268 0.00000 0.02840 0.02840 2.65365 R12 2.62526 0.01268 0.00000 0.02840 0.02840 2.65365 R13 2.03331 0.00915 0.00000 0.02416 0.02416 2.05747 R14 2.03001 0.00929 0.00000 0.02479 0.02479 2.05480 R15 2.03001 0.00929 0.00000 0.02479 0.02479 2.05480 R16 2.03331 0.00915 0.00000 0.02416 0.02416 2.05747 A1 2.06266 -0.00025 0.00000 -0.00624 -0.00660 2.05606 A2 2.06266 -0.00025 0.00000 -0.00624 -0.00660 2.05606 A3 2.10323 0.00018 0.00000 -0.00434 -0.00497 2.09826 A4 2.07703 0.00005 0.00000 -0.00680 -0.00750 2.06953 A5 2.07485 -0.00032 0.00000 -0.01064 -0.01116 2.06369 A6 1.77764 0.00058 0.00000 0.02100 0.02099 1.79864 A7 1.98667 -0.00042 0.00000 -0.01494 -0.01548 1.97119 A8 1.75483 0.00088 0.00000 0.02466 0.02464 1.77946 A9 1.68321 -0.00026 0.00000 0.01165 0.01178 1.69499 A10 2.07485 -0.00032 0.00000 -0.01064 -0.01116 2.06369 A11 2.07703 0.00005 0.00000 -0.00680 -0.00750 2.06953 A12 1.77764 0.00058 0.00000 0.02100 0.02099 1.79864 A13 1.98667 -0.00042 0.00000 -0.01494 -0.01548 1.97119 A14 1.68321 -0.00026 0.00000 0.01165 0.01178 1.69499 A15 1.75483 0.00088 0.00000 0.02466 0.02464 1.77946 A16 2.06266 -0.00025 0.00000 -0.00624 -0.00660 2.05606 A17 2.06266 -0.00025 0.00000 -0.00624 -0.00660 2.05606 A18 2.10323 0.00018 0.00000 -0.00434 -0.00497 2.09826 A19 1.77764 0.00058 0.00000 0.02100 0.02099 1.79864 A20 1.75483 0.00088 0.00000 0.02466 0.02464 1.77946 A21 1.68321 -0.00026 0.00000 0.01165 0.01178 1.69499 A22 2.07703 0.00005 0.00000 -0.00680 -0.00750 2.06953 A23 2.07485 -0.00032 0.00000 -0.01064 -0.01116 2.06369 A24 1.98667 -0.00042 0.00000 -0.01494 -0.01548 1.97119 A25 1.77764 0.00058 0.00000 0.02100 0.02099 1.79864 A26 1.68321 -0.00026 0.00000 0.01165 0.01178 1.69499 A27 1.75483 0.00088 0.00000 0.02466 0.02464 1.77946 A28 2.07485 -0.00032 0.00000 -0.01064 -0.01116 2.06369 A29 2.07703 0.00005 0.00000 -0.00680 -0.00750 2.06953 A30 1.98667 -0.00042 0.00000 -0.01494 -0.01548 1.97119 D1 0.31573 0.00130 0.00000 0.05579 0.05558 0.37131 D2 2.87165 -0.00010 0.00000 -0.00848 -0.00830 2.86335 D3 -1.59152 -0.00017 0.00000 0.01474 0.01470 -1.57681 D4 3.10204 0.00025 0.00000 0.00179 0.00165 3.10369 D5 -0.62522 -0.00115 0.00000 -0.06248 -0.06223 -0.68746 D6 1.19479 -0.00122 0.00000 -0.03926 -0.03923 1.15556 D7 -2.87165 0.00010 0.00000 0.00848 0.00830 -2.86335 D8 -0.31573 -0.00130 0.00000 -0.05579 -0.05558 -0.37131 D9 1.59152 0.00017 0.00000 -0.01474 -0.01470 1.57681 D10 0.62522 0.00115 0.00000 0.06248 0.06223 0.68746 D11 -3.10204 -0.00025 0.00000 -0.00179 -0.00165 -3.10369 D12 -1.19479 0.00122 0.00000 0.03926 0.03923 -1.15556 D13 -0.95938 0.00066 0.00000 0.01217 0.01244 -0.94694 D14 -3.10421 0.00008 0.00000 0.00290 0.00292 -3.10129 D15 1.15864 0.00040 0.00000 0.01008 0.01024 1.16888 D16 -3.10421 0.00008 0.00000 0.00290 0.00292 -3.10129 D17 1.03415 -0.00051 0.00000 -0.00638 -0.00660 1.02755 D18 -0.98618 -0.00019 0.00000 0.00080 0.00072 -0.98546 D19 1.15864 0.00040 0.00000 0.01008 0.01024 1.16888 D20 -0.98618 -0.00019 0.00000 0.00080 0.00072 -0.98546 D21 -3.00651 0.00013 0.00000 0.00799 0.00804 -2.99848 D22 0.95938 -0.00066 0.00000 -0.01217 -0.01244 0.94694 D23 -1.15864 -0.00040 0.00000 -0.01008 -0.01024 -1.16888 D24 3.10421 -0.00008 0.00000 -0.00290 -0.00292 3.10129 D25 -1.15864 -0.00040 0.00000 -0.01008 -0.01024 -1.16888 D26 3.00651 -0.00013 0.00000 -0.00799 -0.00804 2.99848 D27 0.98618 0.00019 0.00000 -0.00080 -0.00072 0.98546 D28 3.10421 -0.00008 0.00000 -0.00290 -0.00292 3.10129 D29 0.98618 0.00019 0.00000 -0.00080 -0.00072 0.98546 D30 -1.03415 0.00051 0.00000 0.00638 0.00660 -1.02755 D31 -1.59152 -0.00017 0.00000 0.01474 0.01470 -1.57681 D32 0.31573 0.00130 0.00000 0.05579 0.05558 0.37131 D33 2.87165 -0.00010 0.00000 -0.00848 -0.00830 2.86335 D34 1.19479 -0.00122 0.00000 -0.03926 -0.03923 1.15556 D35 3.10204 0.00025 0.00000 0.00179 0.00165 3.10369 D36 -0.62522 -0.00115 0.00000 -0.06248 -0.06223 -0.68746 D37 1.59152 0.00017 0.00000 -0.01474 -0.01470 1.57681 D38 -2.87165 0.00010 0.00000 0.00848 0.00830 -2.86335 D39 -0.31573 -0.00130 0.00000 -0.05579 -0.05558 -0.37131 D40 -1.19479 0.00122 0.00000 0.03926 0.03923 -1.15556 D41 0.62522 0.00115 0.00000 0.06248 0.06223 0.68746 D42 -3.10204 -0.00025 0.00000 -0.00179 -0.00165 -3.10369 Item Value Threshold Converged? Maximum Force 0.012682 0.000450 NO RMS Force 0.004224 0.000300 NO Maximum Displacement 0.036694 0.001800 NO RMS Displacement 0.016146 0.001200 NO Predicted change in Energy=-2.374330D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.261987 1.432310 0.000000 2 1 0 1.276887 1.828944 0.000000 3 6 0 -0.258429 0.964496 1.217474 4 1 0 0.188850 1.317841 2.145106 5 1 0 -1.332837 0.816060 1.294618 6 6 0 -0.258429 0.964496 -1.217474 7 1 0 -1.332837 0.816060 -1.294618 8 1 0 0.188850 1.317841 -2.145106 9 6 0 -0.261987 -1.432310 0.000000 10 1 0 -1.276887 -1.828944 0.000000 11 6 0 0.258429 -0.964496 1.217474 12 1 0 -0.188850 -1.317841 2.145106 13 1 0 1.332837 -0.816060 1.294618 14 6 0 0.258429 -0.964496 -1.217474 15 1 0 1.332837 -0.816060 -1.294618 16 1 0 -0.188850 -1.317841 -2.145106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089651 0.000000 3 C 1.404253 2.141660 0.000000 4 H 2.149403 2.458970 1.088766 0.000000 5 H 2.144589 3.084255 1.087353 1.814013 0.000000 6 C 1.404253 2.141660 2.434948 3.410551 2.736237 7 H 2.144589 3.084255 2.736237 3.794604 2.589236 8 H 2.149403 2.458970 3.410551 4.290213 3.794604 9 C 2.912146 3.606093 2.688296 3.516826 2.806763 10 H 3.606093 4.461155 3.212913 4.080701 2.945371 11 C 2.688296 3.212913 1.997036 2.464631 2.389237 12 H 3.516826 4.080701 2.464631 2.662607 2.566236 13 H 2.806763 2.945371 2.389237 2.566236 3.125641 14 C 2.688296 3.212913 3.149147 4.064585 3.465994 15 H 2.806763 2.945371 3.465994 4.206417 4.058789 16 H 3.516826 4.080701 4.064585 5.049297 4.206417 6 7 8 9 10 6 C 0.000000 7 H 1.087353 0.000000 8 H 1.088766 1.814013 0.000000 9 C 2.688296 2.806763 3.516826 0.000000 10 H 3.212913 2.945371 4.080701 1.089651 0.000000 11 C 3.149147 3.465994 4.064585 1.404253 2.141660 12 H 4.064585 4.206417 5.049297 2.149403 2.458970 13 H 3.465994 4.058789 4.206417 2.144589 3.084255 14 C 1.997036 2.389237 2.464631 1.404253 2.141660 15 H 2.389237 3.125641 2.566236 2.144589 3.084255 16 H 2.464631 2.566236 2.662607 2.149403 2.458970 11 12 13 14 15 11 C 0.000000 12 H 1.088766 0.000000 13 H 1.087353 1.814013 0.000000 14 C 2.434948 3.410551 2.736237 0.000000 15 H 2.736237 3.794604 2.589236 1.087353 0.000000 16 H 3.410551 4.290213 3.794604 1.088766 1.814013 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 0.259860 1.432697 0.000000 2 1 0 1.274170 1.830838 0.000000 3 6 0 -0.259860 0.964111 1.217474 4 1 0 0.186893 1.318120 2.145106 5 1 0 -1.334047 0.814080 1.294618 6 6 0 -0.259860 0.964111 -1.217474 7 1 0 -1.334047 0.814080 -1.294618 8 1 0 0.186893 1.318120 -2.145106 9 6 0 -0.259860 -1.432697 0.000000 10 1 0 -1.274170 -1.830838 0.000000 11 6 0 0.259860 -0.964111 1.217474 12 1 0 -0.186893 -1.318120 2.145106 13 1 0 1.334047 -0.814080 1.294618 14 6 0 0.259860 -0.964111 -1.217474 15 1 0 1.334047 -0.814080 -1.294618 16 1 0 -0.186893 -1.318120 -2.145106 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5175265 4.0185588 2.4438174 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 230.2008045998 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: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\chair_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000835 Ang= -0.10 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) = -234.556904173 A.U. after 10 cycles NFock= 10 Conv=0.47D-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 -0.000810116 0.001420497 0.000000000 2 1 0.000605359 -0.000111468 0.000000000 3 6 0.000751559 -0.001305797 0.000205782 4 1 0.000027670 0.000281206 0.000419560 5 1 -0.000506478 0.000132065 0.000156166 6 6 0.000751559 -0.001305797 -0.000205782 7 1 -0.000506478 0.000132065 -0.000156166 8 1 0.000027670 0.000281206 -0.000419560 9 6 0.000810116 -0.001420497 0.000000000 10 1 -0.000605359 0.000111468 0.000000000 11 6 -0.000751559 0.001305797 0.000205782 12 1 -0.000027670 -0.000281206 0.000419560 13 1 0.000506478 -0.000132065 0.000156166 14 6 -0.000751559 0.001305797 -0.000205782 15 1 0.000506478 -0.000132065 -0.000156166 16 1 -0.000027670 -0.000281206 -0.000419560 ------------------------------------------------------------------- Cartesian Forces: Max 0.001420497 RMS 0.000605049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000857982 RMS 0.000269297 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 --- -0.03846 0.00491 0.00873 0.01045 0.01196 Eigenvalues --- 0.01539 0.02513 0.02619 0.03857 0.03977 Eigenvalues --- 0.04156 0.04310 0.05332 0.05408 0.05428 Eigenvalues --- 0.05604 0.05682 0.05845 0.06162 0.06831 Eigenvalues --- 0.06981 0.07278 0.08314 0.10884 0.11914 Eigenvalues --- 0.13768 0.14642 0.15270 0.37530 0.37937 Eigenvalues --- 0.37976 0.38171 0.38197 0.38300 0.38316 Eigenvalues --- 0.38521 0.38603 0.38674 0.38944 0.45600 Eigenvalues --- 0.49293 0.51564 Eigenvectors required to have negative eigenvalues: R6 R9 D35 D4 D42 1 0.56606 -0.56606 -0.11138 -0.11138 -0.11138 D11 D32 D1 D39 D8 1 -0.11138 -0.10818 -0.10818 -0.10818 -0.10818 RFO step: Lambda0=0.000000000D+00 Lambda=-1.32804445D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00572842 RMS(Int)= 0.00006905 Iteration 2 RMS(Cart)= 0.00004983 RMS(Int)= 0.00004959 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004959 ClnCor: largest displacement from symmetrization is 1.81D-10 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05914 0.00052 0.00000 0.00178 0.00178 2.06092 R2 2.65365 0.00086 0.00000 0.00504 0.00504 2.65870 R3 2.65365 0.00086 0.00000 0.00504 0.00504 2.65870 R4 2.05747 0.00046 0.00000 0.00204 0.00204 2.05951 R5 2.05480 0.00049 0.00000 0.00223 0.00223 2.05703 R6 3.77385 -0.00027 0.00000 -0.04562 -0.04562 3.72823 R7 2.05480 0.00049 0.00000 0.00223 0.00223 2.05703 R8 2.05747 0.00046 0.00000 0.00204 0.00204 2.05951 R9 3.77385 -0.00027 0.00000 -0.04562 -0.04562 3.72823 R10 2.05914 0.00052 0.00000 0.00178 0.00178 2.06092 R11 2.65365 0.00086 0.00000 0.00504 0.00504 2.65870 R12 2.65365 0.00086 0.00000 0.00504 0.00504 2.65870 R13 2.05747 0.00046 0.00000 0.00204 0.00204 2.05951 R14 2.05480 0.00049 0.00000 0.00223 0.00223 2.05703 R15 2.05480 0.00049 0.00000 0.00223 0.00223 2.05703 R16 2.05747 0.00046 0.00000 0.00204 0.00204 2.05951 A1 2.05606 -0.00006 0.00000 -0.00237 -0.00244 2.05362 A2 2.05606 -0.00006 0.00000 -0.00237 -0.00244 2.05362 A3 2.09826 0.00004 0.00000 -0.00391 -0.00404 2.09422 A4 2.06953 0.00001 0.00000 -0.00452 -0.00460 2.06493 A5 2.06369 -0.00007 0.00000 -0.00405 -0.00418 2.05950 A6 1.79864 0.00009 0.00000 0.00858 0.00860 1.80724 A7 1.97119 -0.00009 0.00000 -0.00641 -0.00651 1.96468 A8 1.77946 0.00009 0.00000 0.00650 0.00651 1.78597 A9 1.69499 0.00005 0.00000 0.00910 0.00911 1.70409 A10 2.06369 -0.00007 0.00000 -0.00405 -0.00418 2.05950 A11 2.06953 0.00001 0.00000 -0.00452 -0.00460 2.06493 A12 1.79864 0.00009 0.00000 0.00858 0.00860 1.80724 A13 1.97119 -0.00009 0.00000 -0.00641 -0.00651 1.96468 A14 1.69499 0.00005 0.00000 0.00910 0.00911 1.70409 A15 1.77946 0.00009 0.00000 0.00650 0.00651 1.78597 A16 2.05606 -0.00006 0.00000 -0.00237 -0.00244 2.05362 A17 2.05606 -0.00006 0.00000 -0.00237 -0.00244 2.05362 A18 2.09826 0.00004 0.00000 -0.00391 -0.00404 2.09422 A19 1.79864 0.00009 0.00000 0.00858 0.00860 1.80724 A20 1.77946 0.00009 0.00000 0.00650 0.00651 1.78597 A21 1.69499 0.00005 0.00000 0.00910 0.00911 1.70409 A22 2.06953 0.00001 0.00000 -0.00452 -0.00460 2.06493 A23 2.06369 -0.00007 0.00000 -0.00405 -0.00418 2.05950 A24 1.97119 -0.00009 0.00000 -0.00641 -0.00651 1.96468 A25 1.79864 0.00009 0.00000 0.00858 0.00860 1.80724 A26 1.69499 0.00005 0.00000 0.00910 0.00911 1.70409 A27 1.77946 0.00009 0.00000 0.00650 0.00651 1.78597 A28 2.06369 -0.00007 0.00000 -0.00405 -0.00418 2.05950 A29 2.06953 0.00001 0.00000 -0.00452 -0.00460 2.06493 A30 1.97119 -0.00009 0.00000 -0.00641 -0.00651 1.96468 D1 0.37131 0.00024 0.00000 0.02017 0.02013 0.39144 D2 2.86335 -0.00002 0.00000 -0.00622 -0.00619 2.85716 D3 -1.57681 0.00007 0.00000 0.00846 0.00845 -1.56836 D4 3.10369 -0.00001 0.00000 -0.00349 -0.00350 3.10018 D5 -0.68746 -0.00027 0.00000 -0.02987 -0.02982 -0.71728 D6 1.15556 -0.00019 0.00000 -0.01520 -0.01518 1.14038 D7 -2.86335 0.00002 0.00000 0.00622 0.00619 -2.85716 D8 -0.37131 -0.00024 0.00000 -0.02017 -0.02013 -0.39144 D9 1.57681 -0.00007 0.00000 -0.00846 -0.00845 1.56836 D10 0.68746 0.00027 0.00000 0.02987 0.02982 0.71728 D11 -3.10369 0.00001 0.00000 0.00349 0.00350 -3.10018 D12 -1.15556 0.00019 0.00000 0.01520 0.01518 -1.14038 D13 -0.94694 0.00012 0.00000 0.00338 0.00340 -0.94354 D14 -3.10129 0.00003 0.00000 0.00217 0.00217 -3.09912 D15 1.16888 0.00008 0.00000 0.00468 0.00470 1.17358 D16 -3.10129 0.00003 0.00000 0.00217 0.00217 -3.09912 D17 1.02755 -0.00006 0.00000 0.00095 0.00094 1.02849 D18 -0.98546 -0.00001 0.00000 0.00346 0.00347 -0.98199 D19 1.16888 0.00008 0.00000 0.00468 0.00470 1.17358 D20 -0.98546 -0.00001 0.00000 0.00346 0.00347 -0.98199 D21 -2.99848 0.00005 0.00000 0.00597 0.00600 -2.99248 D22 0.94694 -0.00012 0.00000 -0.00338 -0.00340 0.94354 D23 -1.16888 -0.00008 0.00000 -0.00468 -0.00470 -1.17358 D24 3.10129 -0.00003 0.00000 -0.00217 -0.00217 3.09912 D25 -1.16888 -0.00008 0.00000 -0.00468 -0.00470 -1.17358 D26 2.99848 -0.00005 0.00000 -0.00597 -0.00600 2.99248 D27 0.98546 0.00001 0.00000 -0.00346 -0.00347 0.98199 D28 3.10129 -0.00003 0.00000 -0.00217 -0.00217 3.09912 D29 0.98546 0.00001 0.00000 -0.00346 -0.00347 0.98199 D30 -1.02755 0.00006 0.00000 -0.00095 -0.00094 -1.02849 D31 -1.57681 0.00007 0.00000 0.00846 0.00845 -1.56836 D32 0.37131 0.00024 0.00000 0.02017 0.02013 0.39144 D33 2.86335 -0.00002 0.00000 -0.00622 -0.00619 2.85716 D34 1.15556 -0.00019 0.00000 -0.01520 -0.01518 1.14038 D35 3.10369 -0.00001 0.00000 -0.00349 -0.00350 3.10018 D36 -0.68746 -0.00027 0.00000 -0.02987 -0.02982 -0.71728 D37 1.57681 -0.00007 0.00000 -0.00846 -0.00845 1.56836 D38 -2.86335 0.00002 0.00000 0.00622 0.00619 -2.85716 D39 -0.37131 -0.00024 0.00000 -0.02017 -0.02013 -0.39144 D40 -1.15556 0.00019 0.00000 0.01520 0.01518 -1.14038 D41 0.68746 0.00027 0.00000 0.02987 0.02982 0.71728 D42 -3.10369 0.00001 0.00000 0.00349 0.00350 -3.10018 Item Value Threshold Converged? Maximum Force 0.000858 0.000450 NO RMS Force 0.000269 0.000300 YES Maximum Displacement 0.022155 0.001800 NO RMS Displacement 0.005721 0.001200 NO Predicted change in Energy=-6.723208D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.259469 1.432112 0.000000 2 1 0 1.276690 1.825371 0.000000 3 6 0 -0.255542 0.952772 1.218369 4 1 0 0.190007 1.313197 2.145376 5 1 0 -1.332170 0.813791 1.298732 6 6 0 -0.255542 0.952772 -1.218369 7 1 0 -1.332170 0.813791 -1.298732 8 1 0 0.190007 1.313197 -2.145376 9 6 0 -0.259469 -1.432112 0.000000 10 1 0 -1.276690 -1.825371 0.000000 11 6 0 0.255542 -0.952772 1.218369 12 1 0 -0.190007 -1.313197 2.145376 13 1 0 1.332170 -0.813791 1.298732 14 6 0 0.255542 -0.952772 -1.218369 15 1 0 1.332170 -0.813791 -1.298732 16 1 0 -0.190007 -1.313197 -2.145376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090592 0.000000 3 C 1.406921 2.143266 0.000000 4 H 2.149792 2.458829 1.089845 0.000000 5 H 2.145307 3.084826 1.088532 1.811970 0.000000 6 C 1.406921 2.143266 2.436738 3.412214 2.741211 7 H 2.145307 3.084826 2.741211 3.798462 2.597464 8 H 2.149792 2.458829 3.412214 4.290752 3.798462 9 C 2.910856 3.601525 2.678080 3.513032 2.807397 10 H 3.601525 4.455072 3.200820 4.074856 2.941932 11 C 2.678080 3.200820 1.972893 2.449134 2.376560 12 H 3.513032 4.074856 2.449134 2.653745 2.558403 13 H 2.807397 2.941932 2.376560 2.558403 3.122137 14 C 2.678080 3.200820 3.135283 4.056315 3.460834 15 H 2.807397 2.941932 3.460834 4.206008 4.061349 16 H 3.513032 4.074856 4.056315 5.045088 4.206008 6 7 8 9 10 6 C 0.000000 7 H 1.088532 0.000000 8 H 1.089845 1.811970 0.000000 9 C 2.678080 2.807397 3.513032 0.000000 10 H 3.200820 2.941932 4.074856 1.090592 0.000000 11 C 3.135283 3.460834 4.056315 1.406921 2.143266 12 H 4.056315 4.206008 5.045088 2.149792 2.458829 13 H 3.460834 4.061349 4.206008 2.145307 3.084826 14 C 1.972893 2.376560 2.449134 1.406921 2.143266 15 H 2.376560 3.122137 2.558403 2.145307 3.084826 16 H 2.449134 2.558403 2.653745 2.149792 2.458829 11 12 13 14 15 11 C 0.000000 12 H 1.089845 0.000000 13 H 1.088532 1.811970 0.000000 14 C 2.436738 3.412214 2.741211 0.000000 15 H 2.741211 3.798462 2.597464 1.088532 0.000000 16 H 3.412214 4.290752 3.798462 1.089845 1.811970 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 0.257111 1.432538 0.000000 2 1 0 1.273683 1.827471 0.000000 3 6 0 -0.257111 0.952350 1.218369 4 1 0 0.187844 1.313508 2.145376 5 1 0 -1.333508 0.811597 1.298732 6 6 0 -0.257111 0.952350 -1.218369 7 1 0 -1.333508 0.811597 -1.298732 8 1 0 0.187844 1.313508 -2.145376 9 6 0 -0.257111 -1.432538 0.000000 10 1 0 -1.273683 -1.827471 0.000000 11 6 0 0.257111 -0.952350 1.218369 12 1 0 -0.187844 -1.313508 2.145376 13 1 0 1.333508 -0.811597 1.298732 14 6 0 0.257111 -0.952350 -1.218369 15 1 0 1.333508 -0.811597 -1.298732 16 1 0 -0.187844 -1.313508 -2.145376 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5155377 4.0602761 2.4561318 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 230.5356783915 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: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\chair_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000348 Ang= -0.04 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) = -234.556980542 A.U. after 9 cycles NFock= 9 Conv=0.74D-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 0.000053070 0.000193298 0.000000000 2 1 -0.000031318 -0.000060288 0.000000000 3 6 0.000022636 -0.000198374 0.000159397 4 1 -0.000027322 -0.000005485 -0.000019893 5 1 0.000020009 0.000032110 0.000028659 6 6 0.000022636 -0.000198374 -0.000159397 7 1 0.000020009 0.000032110 -0.000028659 8 1 -0.000027322 -0.000005485 0.000019893 9 6 -0.000053070 -0.000193298 0.000000000 10 1 0.000031318 0.000060288 0.000000000 11 6 -0.000022636 0.000198374 0.000159397 12 1 0.000027322 0.000005485 -0.000019893 13 1 -0.000020009 -0.000032110 0.000028659 14 6 -0.000022636 0.000198374 -0.000159397 15 1 -0.000020009 -0.000032110 -0.000028659 16 1 0.000027322 0.000005485 0.000019893 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198374 RMS 0.000087128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000171578 RMS 0.000043751 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 --- -0.03845 0.00491 0.00775 0.01001 0.01196 Eigenvalues --- 0.01538 0.02513 0.02618 0.03855 0.03976 Eigenvalues --- 0.04154 0.04307 0.05331 0.05405 0.05428 Eigenvalues --- 0.05601 0.05680 0.05844 0.06163 0.06826 Eigenvalues --- 0.06978 0.07275 0.08315 0.10875 0.11893 Eigenvalues --- 0.13754 0.14633 0.15258 0.37527 0.37937 Eigenvalues --- 0.37977 0.38171 0.38197 0.38300 0.38316 Eigenvalues --- 0.38525 0.38603 0.38674 0.38943 0.45597 Eigenvalues --- 0.49292 0.51433 Eigenvectors required to have negative eigenvalues: R6 R9 D35 D4 D42 1 0.56642 -0.56642 -0.11068 -0.11068 -0.11068 D11 D32 D1 D39 D8 1 -0.11068 -0.10734 -0.10734 -0.10734 -0.10734 RFO step: Lambda0=0.000000000D+00 Lambda=-4.19786967D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00137058 RMS(Int)= 0.00000230 Iteration 2 RMS(Cart)= 0.00000172 RMS(Int)= 0.00000164 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000164 ClnCor: largest displacement from symmetrization is 1.71D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06092 -0.00005 0.00000 -0.00011 -0.00011 2.06081 R2 2.65870 0.00017 0.00000 0.00106 0.00106 2.65976 R3 2.65870 0.00017 0.00000 0.00106 0.00106 2.65976 R4 2.05951 -0.00003 0.00000 0.00007 0.00007 2.05958 R5 2.05703 -0.00002 0.00000 0.00012 0.00012 2.05714 R6 3.72823 -0.00011 0.00000 -0.00986 -0.00986 3.71836 R7 2.05703 -0.00002 0.00000 0.00012 0.00012 2.05714 R8 2.05951 -0.00003 0.00000 0.00007 0.00007 2.05958 R9 3.72823 -0.00011 0.00000 -0.00986 -0.00986 3.71836 R10 2.06092 -0.00005 0.00000 -0.00011 -0.00011 2.06081 R11 2.65870 0.00017 0.00000 0.00106 0.00106 2.65976 R12 2.65870 0.00017 0.00000 0.00106 0.00106 2.65976 R13 2.05951 -0.00003 0.00000 0.00007 0.00007 2.05958 R14 2.05703 -0.00002 0.00000 0.00012 0.00012 2.05714 R15 2.05703 -0.00002 0.00000 0.00012 0.00012 2.05714 R16 2.05951 -0.00003 0.00000 0.00007 0.00007 2.05958 A1 2.05362 -0.00002 0.00000 -0.00049 -0.00049 2.05313 A2 2.05362 -0.00002 0.00000 -0.00049 -0.00049 2.05313 A3 2.09422 0.00003 0.00000 -0.00063 -0.00064 2.09359 A4 2.06493 0.00002 0.00000 -0.00098 -0.00099 2.06394 A5 2.05950 -0.00001 0.00000 -0.00061 -0.00062 2.05888 A6 1.80724 0.00000 0.00000 0.00147 0.00147 1.80871 A7 1.96468 -0.00002 0.00000 -0.00126 -0.00126 1.96341 A8 1.78597 0.00000 0.00000 0.00105 0.00105 1.78702 A9 1.70409 0.00002 0.00000 0.00194 0.00194 1.70604 A10 2.05950 -0.00001 0.00000 -0.00061 -0.00062 2.05888 A11 2.06493 0.00002 0.00000 -0.00098 -0.00099 2.06394 A12 1.80724 0.00000 0.00000 0.00147 0.00147 1.80871 A13 1.96468 -0.00002 0.00000 -0.00126 -0.00126 1.96341 A14 1.70409 0.00002 0.00000 0.00194 0.00194 1.70604 A15 1.78597 0.00000 0.00000 0.00105 0.00105 1.78702 A16 2.05362 -0.00002 0.00000 -0.00049 -0.00049 2.05313 A17 2.05362 -0.00002 0.00000 -0.00049 -0.00049 2.05313 A18 2.09422 0.00003 0.00000 -0.00063 -0.00064 2.09359 A19 1.80724 0.00000 0.00000 0.00147 0.00147 1.80871 A20 1.78597 0.00000 0.00000 0.00105 0.00105 1.78702 A21 1.70409 0.00002 0.00000 0.00194 0.00194 1.70604 A22 2.06493 0.00002 0.00000 -0.00098 -0.00099 2.06394 A23 2.05950 -0.00001 0.00000 -0.00061 -0.00062 2.05888 A24 1.96468 -0.00002 0.00000 -0.00126 -0.00126 1.96341 A25 1.80724 0.00000 0.00000 0.00147 0.00147 1.80871 A26 1.70409 0.00002 0.00000 0.00194 0.00194 1.70604 A27 1.78597 0.00000 0.00000 0.00105 0.00105 1.78702 A28 2.05950 -0.00001 0.00000 -0.00061 -0.00062 2.05888 A29 2.06493 0.00002 0.00000 -0.00098 -0.00099 2.06394 A30 1.96468 -0.00002 0.00000 -0.00126 -0.00126 1.96341 D1 0.39144 0.00002 0.00000 0.00332 0.00332 0.39476 D2 2.85716 0.00000 0.00000 -0.00150 -0.00150 2.85566 D3 -1.56836 0.00002 0.00000 0.00150 0.00150 -1.56686 D4 3.10018 0.00000 0.00000 -0.00081 -0.00081 3.09937 D5 -0.71728 -0.00002 0.00000 -0.00564 -0.00564 -0.72292 D6 1.14038 0.00000 0.00000 -0.00263 -0.00263 1.13775 D7 -2.85716 0.00000 0.00000 0.00150 0.00150 -2.85566 D8 -0.39144 -0.00002 0.00000 -0.00332 -0.00332 -0.39476 D9 1.56836 -0.00002 0.00000 -0.00150 -0.00150 1.56686 D10 0.71728 0.00002 0.00000 0.00564 0.00564 0.72292 D11 -3.10018 0.00000 0.00000 0.00081 0.00081 -3.09937 D12 -1.14038 0.00000 0.00000 0.00263 0.00263 -1.13775 D13 -0.94354 0.00003 0.00000 0.00067 0.00067 -0.94287 D14 -3.09912 0.00001 0.00000 0.00069 0.00069 -3.09842 D15 1.17358 0.00002 0.00000 0.00117 0.00117 1.17475 D16 -3.09912 0.00001 0.00000 0.00069 0.00069 -3.09842 D17 1.02849 -0.00001 0.00000 0.00071 0.00071 1.02920 D18 -0.98199 0.00001 0.00000 0.00119 0.00119 -0.98081 D19 1.17358 0.00002 0.00000 0.00117 0.00117 1.17475 D20 -0.98199 0.00001 0.00000 0.00119 0.00119 -0.98081 D21 -2.99248 0.00002 0.00000 0.00166 0.00166 -2.99082 D22 0.94354 -0.00003 0.00000 -0.00067 -0.00067 0.94287 D23 -1.17358 -0.00002 0.00000 -0.00117 -0.00117 -1.17475 D24 3.09912 -0.00001 0.00000 -0.00069 -0.00069 3.09842 D25 -1.17358 -0.00002 0.00000 -0.00117 -0.00117 -1.17475 D26 2.99248 -0.00002 0.00000 -0.00166 -0.00166 2.99082 D27 0.98199 -0.00001 0.00000 -0.00119 -0.00119 0.98081 D28 3.09912 -0.00001 0.00000 -0.00069 -0.00069 3.09842 D29 0.98199 -0.00001 0.00000 -0.00119 -0.00119 0.98081 D30 -1.02849 0.00001 0.00000 -0.00071 -0.00071 -1.02920 D31 -1.56836 0.00002 0.00000 0.00150 0.00150 -1.56686 D32 0.39144 0.00002 0.00000 0.00332 0.00332 0.39476 D33 2.85716 0.00000 0.00000 -0.00150 -0.00150 2.85566 D34 1.14038 0.00000 0.00000 -0.00263 -0.00263 1.13775 D35 3.10018 0.00000 0.00000 -0.00081 -0.00081 3.09937 D36 -0.71728 -0.00002 0.00000 -0.00564 -0.00564 -0.72292 D37 1.56836 -0.00002 0.00000 -0.00150 -0.00150 1.56686 D38 -2.85716 0.00000 0.00000 0.00150 0.00150 -2.85566 D39 -0.39144 -0.00002 0.00000 -0.00332 -0.00332 -0.39476 D40 -1.14038 0.00000 0.00000 0.00263 0.00263 -1.13775 D41 0.71728 0.00002 0.00000 0.00564 0.00564 0.72292 D42 -3.10018 0.00000 0.00000 0.00081 0.00081 -3.09937 Item Value Threshold Converged? Maximum Force 0.000172 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.004851 0.001800 NO RMS Displacement 0.001370 0.001200 NO Predicted change in Energy=-2.098900D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.258962 1.431609 0.000000 2 1 0 1.276350 1.824280 0.000000 3 6 0 -0.255037 0.950205 1.218631 4 1 0 0.190376 1.311854 2.145270 5 1 0 -1.331906 0.813139 1.299872 6 6 0 -0.255037 0.950205 -1.218631 7 1 0 -1.331906 0.813139 -1.299872 8 1 0 0.190376 1.311854 -2.145270 9 6 0 -0.258962 -1.431609 0.000000 10 1 0 -1.276350 -1.824280 0.000000 11 6 0 0.255037 -0.950205 1.218631 12 1 0 -0.190376 -1.311854 2.145270 13 1 0 1.331906 -0.813139 1.299872 14 6 0 0.255037 -0.950205 -1.218631 15 1 0 1.331906 -0.813139 -1.299872 16 1 0 -0.190376 -1.311854 -2.145270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090536 0.000000 3 C 1.407482 2.143412 0.000000 4 H 2.149705 2.458476 1.089882 0.000000 5 H 2.145468 3.084651 1.088593 1.811287 0.000000 6 C 1.407482 2.143412 2.437263 3.412480 2.742498 7 H 2.145468 3.084651 2.742498 3.799350 2.599744 8 H 2.149705 2.458476 3.412480 4.290541 3.799350 9 C 2.909684 3.599721 2.675466 3.511506 2.807092 10 H 3.599721 4.452894 3.197798 4.072936 2.940873 11 C 2.675466 3.197798 1.967673 2.445353 2.373683 12 H 3.511506 4.072936 2.445353 2.651191 2.556048 13 H 2.807092 2.940873 2.373683 2.556048 3.121006 14 C 2.675466 3.197798 3.132409 4.054248 3.459860 15 H 2.807092 2.940873 3.459860 4.205673 4.061938 16 H 3.511506 4.072936 4.054248 5.043565 4.205673 6 7 8 9 10 6 C 0.000000 7 H 1.088593 0.000000 8 H 1.089882 1.811287 0.000000 9 C 2.675466 2.807092 3.511506 0.000000 10 H 3.197798 2.940873 4.072936 1.090536 0.000000 11 C 3.132409 3.459860 4.054248 1.407482 2.143412 12 H 4.054248 4.205673 5.043565 2.149705 2.458476 13 H 3.459860 4.061938 4.205673 2.145468 3.084651 14 C 1.967673 2.373683 2.445353 1.407482 2.143412 15 H 2.373683 3.121006 2.556048 2.145468 3.084651 16 H 2.445353 2.556048 2.651191 2.149705 2.458476 11 12 13 14 15 11 C 0.000000 12 H 1.089882 0.000000 13 H 1.088593 1.811287 0.000000 14 C 2.437263 3.412480 2.742498 0.000000 15 H 2.742498 3.799350 2.599744 1.088593 0.000000 16 H 3.412480 4.290541 3.799350 1.089882 1.811287 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 0.256602 1.432034 0.000000 2 1 0 1.273342 1.826381 0.000000 3 6 0 -0.256602 0.949784 1.218631 4 1 0 0.188214 1.312166 2.145270 5 1 0 -1.333244 0.810943 1.299872 6 6 0 -0.256602 0.949784 -1.218631 7 1 0 -1.333244 0.810943 -1.299872 8 1 0 0.188214 1.312166 -2.145270 9 6 0 -0.256602 -1.432034 0.000000 10 1 0 -1.273342 -1.826381 0.000000 11 6 0 0.256602 -0.949784 1.218631 12 1 0 -0.188214 -1.312166 2.145270 13 1 0 1.333244 -0.810943 1.299872 14 6 0 0.256602 -0.949784 -1.218631 15 1 0 1.333244 -0.810943 -1.299872 16 1 0 -0.188214 -1.312166 -2.145270 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147667 4.0706864 2.4591888 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 230.6255521518 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: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\chair_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000063 Ang= -0.01 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) = -234.556982634 A.U. after 7 cycles NFock= 7 Conv=0.60D-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 0.000035628 0.000016647 0.000000000 2 1 -0.000006664 -0.000005774 0.000000000 3 6 -0.000014238 -0.000001675 0.000025657 4 1 0.000001720 -0.000002414 -0.000006169 5 1 0.000008046 0.000005026 -0.000000297 6 6 -0.000014238 -0.000001675 -0.000025657 7 1 0.000008046 0.000005026 0.000000297 8 1 0.000001720 -0.000002414 0.000006169 9 6 -0.000035628 -0.000016647 0.000000000 10 1 0.000006664 0.000005774 0.000000000 11 6 0.000014238 0.000001675 0.000025657 12 1 -0.000001720 0.000002414 -0.000006169 13 1 -0.000008046 -0.000005026 -0.000000297 14 6 0.000014238 0.000001675 -0.000025657 15 1 -0.000008046 -0.000005026 0.000000297 16 1 -0.000001720 0.000002414 0.000006169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035628 RMS 0.000012291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022888 RMS 0.000005598 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 --- -0.03845 0.00491 0.00785 0.01006 0.01196 Eigenvalues --- 0.01538 0.02512 0.02618 0.03854 0.03975 Eigenvalues --- 0.04153 0.04307 0.05331 0.05405 0.05426 Eigenvalues --- 0.05600 0.05679 0.05843 0.06159 0.06825 Eigenvalues --- 0.06977 0.07275 0.08306 0.10873 0.11889 Eigenvalues --- 0.13751 0.14631 0.15256 0.37527 0.37937 Eigenvalues --- 0.37961 0.38171 0.38197 0.38299 0.38316 Eigenvalues --- 0.38516 0.38603 0.38674 0.38943 0.45596 Eigenvalues --- 0.49292 0.51446 Eigenvectors required to have negative eigenvalues: R6 R9 D35 D4 D42 1 -0.56648 0.56648 0.11055 0.11055 0.11055 D11 D32 D1 D39 D8 1 0.11055 0.10718 0.10718 0.10718 0.10718 RFO step: Lambda0=0.000000000D+00 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002620 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.47D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06081 -0.00001 0.00000 -0.00003 -0.00003 2.06078 R2 2.65976 0.00002 0.00000 0.00004 0.00004 2.65980 R3 2.65976 0.00002 0.00000 0.00004 0.00004 2.65980 R4 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R5 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R6 3.71836 0.00001 0.00000 0.00012 0.00012 3.71848 R7 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R8 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R9 3.71836 0.00001 0.00000 0.00012 0.00012 3.71848 R10 2.06081 -0.00001 0.00000 -0.00003 -0.00003 2.06078 R11 2.65976 0.00002 0.00000 0.00004 0.00004 2.65980 R12 2.65976 0.00002 0.00000 0.00004 0.00004 2.65980 R13 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R14 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R15 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R16 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 A1 2.05313 0.00000 0.00000 0.00001 0.00001 2.05315 A2 2.05313 0.00000 0.00000 0.00001 0.00001 2.05315 A3 2.09359 0.00000 0.00000 0.00000 0.00000 2.09359 A4 2.06394 0.00000 0.00000 -0.00001 -0.00001 2.06393 A5 2.05888 0.00000 0.00000 0.00001 0.00001 2.05889 A6 1.80871 0.00000 0.00000 -0.00002 -0.00002 1.80869 A7 1.96341 0.00000 0.00000 0.00002 0.00002 1.96344 A8 1.78702 0.00000 0.00000 -0.00001 -0.00001 1.78701 A9 1.70604 0.00000 0.00000 0.00000 0.00000 1.70603 A10 2.05888 0.00000 0.00000 0.00001 0.00001 2.05889 A11 2.06394 0.00000 0.00000 -0.00001 -0.00001 2.06393 A12 1.80871 0.00000 0.00000 -0.00002 -0.00002 1.80869 A13 1.96341 0.00000 0.00000 0.00002 0.00002 1.96344 A14 1.70604 0.00000 0.00000 0.00000 0.00000 1.70603 A15 1.78702 0.00000 0.00000 -0.00001 -0.00001 1.78701 A16 2.05313 0.00000 0.00000 0.00001 0.00001 2.05315 A17 2.05313 0.00000 0.00000 0.00001 0.00001 2.05315 A18 2.09359 0.00000 0.00000 0.00000 0.00000 2.09359 A19 1.80871 0.00000 0.00000 -0.00002 -0.00002 1.80869 A20 1.78702 0.00000 0.00000 -0.00001 -0.00001 1.78701 A21 1.70604 0.00000 0.00000 0.00000 0.00000 1.70603 A22 2.06394 0.00000 0.00000 -0.00001 -0.00001 2.06393 A23 2.05888 0.00000 0.00000 0.00001 0.00001 2.05889 A24 1.96341 0.00000 0.00000 0.00002 0.00002 1.96344 A25 1.80871 0.00000 0.00000 -0.00002 -0.00002 1.80869 A26 1.70604 0.00000 0.00000 0.00000 0.00000 1.70603 A27 1.78702 0.00000 0.00000 -0.00001 -0.00001 1.78701 A28 2.05888 0.00000 0.00000 0.00001 0.00001 2.05889 A29 2.06394 0.00000 0.00000 -0.00001 -0.00001 2.06393 A30 1.96341 0.00000 0.00000 0.00002 0.00002 1.96344 D1 0.39476 0.00000 0.00000 -0.00006 -0.00006 0.39471 D2 2.85566 0.00000 0.00000 -0.00002 -0.00002 2.85564 D3 -1.56686 0.00000 0.00000 -0.00003 -0.00003 -1.56689 D4 3.09937 0.00000 0.00000 0.00001 0.00001 3.09938 D5 -0.72292 0.00000 0.00000 0.00004 0.00004 -0.72288 D6 1.13775 0.00000 0.00000 0.00003 0.00003 1.13778 D7 -2.85566 0.00000 0.00000 0.00002 0.00002 -2.85564 D8 -0.39476 0.00000 0.00000 0.00006 0.00006 -0.39471 D9 1.56686 0.00000 0.00000 0.00003 0.00003 1.56689 D10 0.72292 0.00000 0.00000 -0.00004 -0.00004 0.72288 D11 -3.09937 0.00000 0.00000 -0.00001 -0.00001 -3.09938 D12 -1.13775 0.00000 0.00000 -0.00003 -0.00003 -1.13778 D13 -0.94287 0.00000 0.00000 -0.00002 -0.00002 -0.94288 D14 -3.09842 0.00000 0.00000 0.00001 0.00001 -3.09842 D15 1.17475 0.00000 0.00000 -0.00001 -0.00001 1.17474 D16 -3.09842 0.00000 0.00000 0.00001 0.00001 -3.09842 D17 1.02920 0.00000 0.00000 0.00003 0.00003 1.02924 D18 -0.98081 0.00000 0.00000 0.00001 0.00001 -0.98080 D19 1.17475 0.00000 0.00000 -0.00001 -0.00001 1.17474 D20 -0.98081 0.00000 0.00000 0.00001 0.00001 -0.98080 D21 -2.99082 0.00000 0.00000 -0.00001 -0.00001 -2.99083 D22 0.94287 0.00000 0.00000 0.00002 0.00002 0.94288 D23 -1.17475 0.00000 0.00000 0.00001 0.00001 -1.17474 D24 3.09842 0.00000 0.00000 -0.00001 -0.00001 3.09842 D25 -1.17475 0.00000 0.00000 0.00001 0.00001 -1.17474 D26 2.99082 0.00000 0.00000 0.00001 0.00001 2.99083 D27 0.98081 0.00000 0.00000 -0.00001 -0.00001 0.98080 D28 3.09842 0.00000 0.00000 -0.00001 -0.00001 3.09842 D29 0.98081 0.00000 0.00000 -0.00001 -0.00001 0.98080 D30 -1.02920 0.00000 0.00000 -0.00003 -0.00003 -1.02924 D31 -1.56686 0.00000 0.00000 -0.00003 -0.00003 -1.56689 D32 0.39476 0.00000 0.00000 -0.00006 -0.00006 0.39471 D33 2.85566 0.00000 0.00000 -0.00002 -0.00002 2.85564 D34 1.13775 0.00000 0.00000 0.00003 0.00003 1.13778 D35 3.09937 0.00000 0.00000 0.00001 0.00001 3.09938 D36 -0.72292 0.00000 0.00000 0.00004 0.00004 -0.72288 D37 1.56686 0.00000 0.00000 0.00003 0.00003 1.56689 D38 -2.85566 0.00000 0.00000 0.00002 0.00002 -2.85564 D39 -0.39476 0.00000 0.00000 0.00006 0.00006 -0.39471 D40 -1.13775 0.00000 0.00000 -0.00003 -0.00003 -1.13778 D41 0.72292 0.00000 0.00000 -0.00004 -0.00004 0.72288 D42 -3.09937 0.00000 0.00000 -0.00001 -0.00001 -3.09938 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000079 0.001800 YES RMS Displacement 0.000026 0.001200 YES Predicted change in Energy=-3.595747D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4075 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4075 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0899 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0886 -DE/DX = 0.0 ! ! R6 R(3,11) 1.9677 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0886 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0899 -DE/DX = 0.0 ! ! R9 R(6,14) 1.9677 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0905 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4075 -DE/DX = 0.0 ! ! R12 R(9,14) 1.4075 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0899 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0886 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0886 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0899 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.6359 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.6359 -DE/DX = 0.0 ! ! A3 A(3,1,6) 119.9538 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.2552 -DE/DX = 0.0 ! ! A5 A(1,3,5) 117.9654 -DE/DX = 0.0 ! ! A6 A(1,3,11) 103.6313 -DE/DX = 0.0 ! ! A7 A(4,3,5) 112.4954 -DE/DX = 0.0 ! ! A8 A(4,3,11) 102.3885 -DE/DX = 0.0 ! ! A9 A(5,3,11) 97.7487 -DE/DX = 0.0 ! ! A10 A(1,6,7) 117.9654 -DE/DX = 0.0 ! ! A11 A(1,6,8) 118.2552 -DE/DX = 0.0 ! ! A12 A(1,6,14) 103.6313 -DE/DX = 0.0 ! ! A13 A(7,6,8) 112.4954 -DE/DX = 0.0 ! ! A14 A(7,6,14) 97.7487 -DE/DX = 0.0 ! ! A15 A(8,6,14) 102.3885 -DE/DX = 0.0 ! ! A16 A(10,9,11) 117.6359 -DE/DX = 0.0 ! ! A17 A(10,9,14) 117.6359 -DE/DX = 0.0 ! ! A18 A(11,9,14) 119.9538 -DE/DX = 0.0 ! ! A19 A(3,11,9) 103.6313 -DE/DX = 0.0 ! ! A20 A(3,11,12) 102.3885 -DE/DX = 0.0 ! ! A21 A(3,11,13) 97.7487 -DE/DX = 0.0 ! ! A22 A(9,11,12) 118.2552 -DE/DX = 0.0 ! ! A23 A(9,11,13) 117.9654 -DE/DX = 0.0 ! ! A24 A(12,11,13) 112.4954 -DE/DX = 0.0 ! ! A25 A(6,14,9) 103.6313 -DE/DX = 0.0 ! ! A26 A(6,14,15) 97.7487 -DE/DX = 0.0 ! ! A27 A(6,14,16) 102.3885 -DE/DX = 0.0 ! ! A28 A(9,14,15) 117.9654 -DE/DX = 0.0 ! ! A29 A(9,14,16) 118.2552 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.4954 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 22.6184 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 163.6173 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -89.7742 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.5809 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -41.4202 -DE/DX = 0.0 ! ! D6 D(6,1,3,11) 65.1883 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -163.6173 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -22.6184 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) 89.7742 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 41.4202 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -177.5809 -DE/DX = 0.0 ! ! D12 D(3,1,6,14) -65.1883 -DE/DX = 0.0 ! ! D13 D(1,3,11,9) -54.0222 -DE/DX = 0.0 ! ! D14 D(1,3,11,12) -177.5266 -DE/DX = 0.0 ! ! D15 D(1,3,11,13) 67.3083 -DE/DX = 0.0 ! ! D16 D(4,3,11,9) -177.5266 -DE/DX = 0.0 ! ! D17 D(4,3,11,12) 58.969 -DE/DX = 0.0 ! ! D18 D(4,3,11,13) -56.1961 -DE/DX = 0.0 ! ! D19 D(5,3,11,9) 67.3083 -DE/DX = 0.0 ! ! D20 D(5,3,11,12) -56.1961 -DE/DX = 0.0 ! ! D21 D(5,3,11,13) -171.3612 -DE/DX = 0.0 ! ! D22 D(1,6,14,9) 54.0222 -DE/DX = 0.0 ! ! D23 D(1,6,14,15) -67.3083 -DE/DX = 0.0 ! ! D24 D(1,6,14,16) 177.5266 -DE/DX = 0.0 ! ! D25 D(7,6,14,9) -67.3083 -DE/DX = 0.0 ! ! D26 D(7,6,14,15) 171.3612 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) 56.1961 -DE/DX = 0.0 ! ! D28 D(8,6,14,9) 177.5266 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) 56.1961 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) -58.969 -DE/DX = 0.0 ! ! D31 D(10,9,11,3) -89.7742 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 22.6184 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 163.6173 -DE/DX = 0.0 ! ! D34 D(14,9,11,3) 65.1883 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 177.5809 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -41.4202 -DE/DX = 0.0 ! ! D37 D(10,9,14,6) 89.7742 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -163.6173 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -22.6184 -DE/DX = 0.0 ! ! D40 D(11,9,14,6) -65.1883 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) 41.4202 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) -177.5809 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.258962 1.431609 0.000000 2 1 0 1.276350 1.824280 0.000000 3 6 0 -0.255037 0.950205 1.218631 4 1 0 0.190376 1.311854 2.145270 5 1 0 -1.331906 0.813139 1.299872 6 6 0 -0.255037 0.950205 -1.218631 7 1 0 -1.331906 0.813139 -1.299872 8 1 0 0.190376 1.311854 -2.145270 9 6 0 -0.258962 -1.431609 0.000000 10 1 0 -1.276350 -1.824280 0.000000 11 6 0 0.255037 -0.950205 1.218631 12 1 0 -0.190376 -1.311854 2.145270 13 1 0 1.331906 -0.813139 1.299872 14 6 0 0.255037 -0.950205 -1.218631 15 1 0 1.331906 -0.813139 -1.299872 16 1 0 -0.190376 -1.311854 -2.145270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090536 0.000000 3 C 1.407482 2.143412 0.000000 4 H 2.149705 2.458476 1.089882 0.000000 5 H 2.145468 3.084651 1.088593 1.811287 0.000000 6 C 1.407482 2.143412 2.437263 3.412480 2.742498 7 H 2.145468 3.084651 2.742498 3.799350 2.599744 8 H 2.149705 2.458476 3.412480 4.290541 3.799350 9 C 2.909684 3.599721 2.675466 3.511506 2.807092 10 H 3.599721 4.452894 3.197798 4.072936 2.940873 11 C 2.675466 3.197798 1.967673 2.445353 2.373683 12 H 3.511506 4.072936 2.445353 2.651191 2.556048 13 H 2.807092 2.940873 2.373683 2.556048 3.121006 14 C 2.675466 3.197798 3.132409 4.054248 3.459860 15 H 2.807092 2.940873 3.459860 4.205673 4.061938 16 H 3.511506 4.072936 4.054248 5.043565 4.205673 6 7 8 9 10 6 C 0.000000 7 H 1.088593 0.000000 8 H 1.089882 1.811287 0.000000 9 C 2.675466 2.807092 3.511506 0.000000 10 H 3.197798 2.940873 4.072936 1.090536 0.000000 11 C 3.132409 3.459860 4.054248 1.407482 2.143412 12 H 4.054248 4.205673 5.043565 2.149705 2.458476 13 H 3.459860 4.061938 4.205673 2.145468 3.084651 14 C 1.967673 2.373683 2.445353 1.407482 2.143412 15 H 2.373683 3.121006 2.556048 2.145468 3.084651 16 H 2.445353 2.556048 2.651191 2.149705 2.458476 11 12 13 14 15 11 C 0.000000 12 H 1.089882 0.000000 13 H 1.088593 1.811287 0.000000 14 C 2.437263 3.412480 2.742498 0.000000 15 H 2.742498 3.799350 2.599744 1.088593 0.000000 16 H 3.412480 4.290541 3.799350 1.089882 1.811287 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 0.256602 1.432034 0.000000 2 1 0 1.273342 1.826381 0.000000 3 6 0 -0.256602 0.949784 1.218631 4 1 0 0.188214 1.312166 2.145270 5 1 0 -1.333244 0.810943 1.299872 6 6 0 -0.256602 0.949784 -1.218631 7 1 0 -1.333244 0.810943 -1.299872 8 1 0 0.188214 1.312166 -2.145270 9 6 0 -0.256602 -1.432034 0.000000 10 1 0 -1.273342 -1.826381 0.000000 11 6 0 0.256602 -0.949784 1.218631 12 1 0 -0.188214 -1.312166 2.145270 13 1 0 1.333244 -0.810943 1.299872 14 6 0 0.256602 -0.949784 -1.218631 15 1 0 1.333244 -0.810943 -1.299872 16 1 0 -0.188214 -1.312166 -2.145270 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147667 4.0706864 2.4591888 ********************************************************************** 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 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80655 -0.74816 -0.69941 -0.62958 Alpha occ. eigenvalues -- -0.55617 -0.54153 -0.46974 -0.44894 -0.43222 Alpha occ. eigenvalues -- -0.40025 -0.37180 -0.36422 -0.35736 -0.34741 Alpha occ. eigenvalues -- -0.33447 -0.26413 -0.19350 Alpha virt. eigenvalues -- -0.01120 0.06351 0.10946 0.11177 0.13036 Alpha virt. eigenvalues -- 0.14651 0.15198 0.15430 0.18920 0.19152 Alpha virt. eigenvalues -- 0.19791 0.19916 0.22333 0.30421 0.31675 Alpha virt. eigenvalues -- 0.35234 0.35282 0.50256 0.51131 0.51633 Alpha virt. eigenvalues -- 0.52405 0.57505 0.57622 0.60942 0.62537 Alpha virt. eigenvalues -- 0.63431 0.64908 0.66890 0.74333 0.74747 Alpha virt. eigenvalues -- 0.79552 0.80638 0.81028 0.83904 0.85956 Alpha virt. eigenvalues -- 0.86126 0.87828 0.90601 0.93795 0.94168 Alpha virt. eigenvalues -- 0.94239 0.96054 0.97654 1.04811 1.16474 Alpha virt. eigenvalues -- 1.17990 1.22315 1.24477 1.37529 1.39591 Alpha virt. eigenvalues -- 1.40547 1.52921 1.56361 1.58510 1.71494 Alpha virt. eigenvalues -- 1.73396 1.74578 1.80034 1.80929 1.89200 Alpha virt. eigenvalues -- 1.95334 2.01550 2.04005 2.08508 2.08583 Alpha virt. eigenvalues -- 2.09166 2.24242 2.24532 2.26411 2.27466 Alpha virt. eigenvalues -- 2.28704 2.29591 2.30998 2.47297 2.51654 Alpha virt. eigenvalues -- 2.58634 2.59397 2.76196 2.79161 2.81323 Alpha virt. eigenvalues -- 2.84718 4.14465 4.25298 4.26651 4.42179 Alpha virt. eigenvalues -- 4.42273 4.50734 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831522 0.377855 0.552876 -0.028094 -0.033091 0.552876 2 H 0.377855 0.616932 -0.053272 -0.007269 0.005619 -0.053272 3 C 0.552876 -0.053272 5.092115 0.359565 0.375394 -0.047605 4 H -0.028094 -0.007269 0.359565 0.577357 -0.041723 0.005478 5 H -0.033091 0.005619 0.375394 -0.041723 0.575620 -0.008053 6 C 0.552876 -0.053272 -0.047605 0.005478 -0.008053 5.092115 7 H -0.033091 0.005619 -0.008053 -0.000122 0.004810 0.375394 8 H -0.028094 -0.007269 0.005478 -0.000204 -0.000122 0.359565 9 C -0.055264 -0.000546 -0.040056 0.002172 -0.007660 -0.040056 10 H -0.000546 0.000027 -0.001121 -0.000048 0.001524 -0.001121 11 C -0.040056 -0.001121 0.148758 -0.009389 -0.023409 -0.021657 12 H 0.002172 -0.000048 -0.009389 -0.000788 -0.002090 0.000565 13 H -0.007660 0.001524 -0.023409 -0.002090 0.002411 -0.000150 14 C -0.040056 -0.001121 -0.021657 0.000565 -0.000150 0.148758 15 H -0.007660 0.001524 -0.000150 -0.000044 0.000066 -0.023409 16 H 0.002172 -0.000048 0.000565 -0.000002 -0.000044 -0.009389 7 8 9 10 11 12 1 C -0.033091 -0.028094 -0.055264 -0.000546 -0.040056 0.002172 2 H 0.005619 -0.007269 -0.000546 0.000027 -0.001121 -0.000048 3 C -0.008053 0.005478 -0.040056 -0.001121 0.148758 -0.009389 4 H -0.000122 -0.000204 0.002172 -0.000048 -0.009389 -0.000788 5 H 0.004810 -0.000122 -0.007660 0.001524 -0.023409 -0.002090 6 C 0.375394 0.359565 -0.040056 -0.001121 -0.021657 0.000565 7 H 0.575620 -0.041723 -0.007660 0.001524 -0.000150 -0.000044 8 H -0.041723 0.577357 0.002172 -0.000048 0.000565 -0.000002 9 C -0.007660 0.002172 4.831522 0.377855 0.552876 -0.028094 10 H 0.001524 -0.000048 0.377855 0.616932 -0.053272 -0.007269 11 C -0.000150 0.000565 0.552876 -0.053272 5.092115 0.359565 12 H -0.000044 -0.000002 -0.028094 -0.007269 0.359565 0.577357 13 H 0.000066 -0.000044 -0.033091 0.005619 0.375394 -0.041723 14 C -0.023409 -0.009389 0.552876 -0.053272 -0.047605 0.005478 15 H 0.002411 -0.002090 -0.033091 0.005619 -0.008053 -0.000122 16 H -0.002090 -0.000788 -0.028094 -0.007269 0.005478 -0.000204 13 14 15 16 1 C -0.007660 -0.040056 -0.007660 0.002172 2 H 0.001524 -0.001121 0.001524 -0.000048 3 C -0.023409 -0.021657 -0.000150 0.000565 4 H -0.002090 0.000565 -0.000044 -0.000002 5 H 0.002411 -0.000150 0.000066 -0.000044 6 C -0.000150 0.148758 -0.023409 -0.009389 7 H 0.000066 -0.023409 0.002411 -0.002090 8 H -0.000044 -0.009389 -0.002090 -0.000788 9 C -0.033091 0.552876 -0.033091 -0.028094 10 H 0.005619 -0.053272 0.005619 -0.007269 11 C 0.375394 -0.047605 -0.008053 0.005478 12 H -0.041723 0.005478 -0.000122 -0.000204 13 H 0.575620 -0.008053 0.004810 -0.000122 14 C -0.008053 5.092115 0.375394 0.359565 15 H 0.004810 0.375394 0.575620 -0.041723 16 H -0.000122 0.359565 -0.041723 0.577357 Mulliken charges: 1 1 C -0.045862 2 H 0.114868 3 C -0.330038 4 H 0.144637 5 H 0.150899 6 C -0.330038 7 H 0.150899 8 H 0.144637 9 C -0.045862 10 H 0.114868 11 C -0.330038 12 H 0.144637 13 H 0.150899 14 C -0.330038 15 H 0.150899 16 H 0.144637 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.069006 3 C -0.034503 6 C -0.034503 9 C 0.069006 11 C -0.034503 14 C -0.034503 Electronic spatial extent (au): = 571.0746 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3931 YY= -42.3885 ZZ= -35.5128 XY= 1.6856 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7051 YY= -4.2904 ZZ= 2.5854 XY= 1.6856 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= -91.3133 YYYY= -385.9253 ZZZZ= -319.8154 XXXY= 1.7382 XXXZ= 0.0000 YYYX= 10.6262 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -73.1597 XXZZ= -70.6455 YYZZ= -111.3912 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 3.4190 N-N= 2.306255521518D+02 E-N=-1.003386294766D+03 KE= 2.321956792914D+02 Symmetry AG KE= 7.501939857544D+01 Symmetry BG KE= 3.954335404059D+01 Symmetry AU KE= 4.163925786313D+01 Symmetry BU KE= 7.599366881228D+01 1|1| IMPERIAL COLLEGE-CHWS-280|FTS|RB3LYP|6-31G(d)|C6H10|DL2613|29-Oct -2015|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d) scrf=check geom=connect ivity||chair_b3lyp||0,1|C,0.2589617182,1.4316087419,0.|H,1.2763498947, 1.824280035,0.|C,-0.2550370181,0.9502052842,1.2186314903|H,0.190376134 ,1.3118538367,2.1452702644|H,-1.3319062034,0.813138794,1.2998717862|C, -0.2550370181,0.9502052842,-1.2186314903|H,-1.3319062034,0.813138794,- 1.2998717862|H,0.190376134,1.3118538367,-2.1452702644|C,-0.2589617182, -1.4316087419,0.|H,-1.2763498947,-1.824280035,0.|C,0.2550370181,-0.950 2052842,1.2186314903|H,-0.190376134,-1.3118538367,2.1452702644|H,1.331 9062034,-0.813138794,1.2998717862|C,0.2550370181,-0.9502052842,-1.2186 314903|H,1.3319062034,-0.813138794,-1.2998717862|H,-0.190376134,-1.311 8538367,-2.1452702644||Version=EM64W-G09RevD.01|State=1-AG|HF=-234.556 9826|RMSD=6.009e-009|RMSF=1.229e-005|Dipole=0.,0.,0.|Quadrupole=1.2717 821,-3.1939346,1.9221525,1.2458338,0.,0.|PG=C02H [SGH(C2H2),X(C4H8)]|| @ IT IS NOT EASY TO DESCRIBE THE SEA WITH THE MOUTH -- KOKYU Job cpu time: 0 days 0 hours 0 minutes 56.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 29 15:05:08 2015. 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=4,29=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=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\chair_b3lyp.chk" ----------- chair_b3lyp ----------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.2589617182,1.4316087419,0. H,0,1.2763498947,1.824280035,0. C,0,-0.2550370181,0.9502052842,1.2186314903 H,0,0.190376134,1.3118538367,2.1452702644 H,0,-1.3319062034,0.813138794,1.2998717862 C,0,-0.2550370181,0.9502052842,-1.2186314903 H,0,-1.3319062034,0.813138794,-1.2998717862 H,0,0.190376134,1.3118538367,-2.1452702644 C,0,-0.2589617182,-1.4316087419,0. H,0,-1.2763498947,-1.824280035,0. C,0,0.2550370181,-0.9502052842,1.2186314903 H,0,-0.190376134,-1.3118538367,2.1452702644 H,0,1.3319062034,-0.813138794,1.2998717862 C,0,0.2550370181,-0.9502052842,-1.2186314903 H,0,1.3319062034,-0.813138794,-1.2998717862 H,0,-0.190376134,-1.3118538367,-2.1452702644 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4075 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4075 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0899 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0886 calculate D2E/DX2 analytically ! ! R6 R(3,11) 1.9677 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0886 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0899 calculate D2E/DX2 analytically ! ! R9 R(6,14) 1.9677 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0905 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.4075 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.4075 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0899 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0886 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0886 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0899 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.6359 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.6359 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 119.9538 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.2552 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 117.9654 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 103.6313 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 112.4954 calculate D2E/DX2 analytically ! ! A8 A(4,3,11) 102.3885 calculate D2E/DX2 analytically ! ! A9 A(5,3,11) 97.7487 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 117.9654 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 118.2552 calculate D2E/DX2 analytically ! ! A12 A(1,6,14) 103.6313 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 112.4954 calculate D2E/DX2 analytically ! ! A14 A(7,6,14) 97.7487 calculate D2E/DX2 analytically ! ! A15 A(8,6,14) 102.3885 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 117.6359 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 117.6359 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 119.9538 calculate D2E/DX2 analytically ! ! A19 A(3,11,9) 103.6313 calculate D2E/DX2 analytically ! ! A20 A(3,11,12) 102.3885 calculate D2E/DX2 analytically ! ! A21 A(3,11,13) 97.7487 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 118.2552 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 117.9654 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 112.4954 calculate D2E/DX2 analytically ! ! A25 A(6,14,9) 103.6313 calculate D2E/DX2 analytically ! ! A26 A(6,14,15) 97.7487 calculate D2E/DX2 analytically ! ! A27 A(6,14,16) 102.3885 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 117.9654 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 118.2552 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 112.4954 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 22.6184 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 163.6173 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) -89.7742 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 177.5809 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -41.4202 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,11) 65.1883 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -163.6173 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -22.6184 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,14) 89.7742 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) 41.4202 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) -177.5809 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,14) -65.1883 calculate D2E/DX2 analytically ! ! D13 D(1,3,11,9) -54.0222 calculate D2E/DX2 analytically ! ! D14 D(1,3,11,12) -177.5266 calculate D2E/DX2 analytically ! ! D15 D(1,3,11,13) 67.3083 calculate D2E/DX2 analytically ! ! D16 D(4,3,11,9) -177.5266 calculate D2E/DX2 analytically ! ! D17 D(4,3,11,12) 58.969 calculate D2E/DX2 analytically ! ! D18 D(4,3,11,13) -56.1961 calculate D2E/DX2 analytically ! ! D19 D(5,3,11,9) 67.3083 calculate D2E/DX2 analytically ! ! D20 D(5,3,11,12) -56.1961 calculate D2E/DX2 analytically ! ! D21 D(5,3,11,13) -171.3612 calculate D2E/DX2 analytically ! ! D22 D(1,6,14,9) 54.0222 calculate D2E/DX2 analytically ! ! D23 D(1,6,14,15) -67.3083 calculate D2E/DX2 analytically ! ! D24 D(1,6,14,16) 177.5266 calculate D2E/DX2 analytically ! ! D25 D(7,6,14,9) -67.3083 calculate D2E/DX2 analytically ! ! D26 D(7,6,14,15) 171.3612 calculate D2E/DX2 analytically ! ! D27 D(7,6,14,16) 56.1961 calculate D2E/DX2 analytically ! ! D28 D(8,6,14,9) 177.5266 calculate D2E/DX2 analytically ! ! D29 D(8,6,14,15) 56.1961 calculate D2E/DX2 analytically ! ! D30 D(8,6,14,16) -58.969 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,3) -89.7742 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) 22.6184 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) 163.6173 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,3) 65.1883 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) 177.5809 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) -41.4202 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,6) 89.7742 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) -163.6173 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) -22.6184 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,6) -65.1883 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) 41.4202 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) -177.5809 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.258962 1.431609 0.000000 2 1 0 1.276350 1.824280 0.000000 3 6 0 -0.255037 0.950205 1.218631 4 1 0 0.190376 1.311854 2.145270 5 1 0 -1.331906 0.813139 1.299872 6 6 0 -0.255037 0.950205 -1.218631 7 1 0 -1.331906 0.813139 -1.299872 8 1 0 0.190376 1.311854 -2.145270 9 6 0 -0.258962 -1.431609 0.000000 10 1 0 -1.276350 -1.824280 0.000000 11 6 0 0.255037 -0.950205 1.218631 12 1 0 -0.190376 -1.311854 2.145270 13 1 0 1.331906 -0.813139 1.299872 14 6 0 0.255037 -0.950205 -1.218631 15 1 0 1.331906 -0.813139 -1.299872 16 1 0 -0.190376 -1.311854 -2.145270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090536 0.000000 3 C 1.407482 2.143412 0.000000 4 H 2.149705 2.458476 1.089882 0.000000 5 H 2.145468 3.084651 1.088593 1.811287 0.000000 6 C 1.407482 2.143412 2.437263 3.412480 2.742498 7 H 2.145468 3.084651 2.742498 3.799350 2.599744 8 H 2.149705 2.458476 3.412480 4.290541 3.799350 9 C 2.909684 3.599721 2.675466 3.511506 2.807092 10 H 3.599721 4.452894 3.197798 4.072936 2.940873 11 C 2.675466 3.197798 1.967673 2.445353 2.373683 12 H 3.511506 4.072936 2.445353 2.651191 2.556048 13 H 2.807092 2.940873 2.373683 2.556048 3.121006 14 C 2.675466 3.197798 3.132409 4.054248 3.459860 15 H 2.807092 2.940873 3.459860 4.205673 4.061938 16 H 3.511506 4.072936 4.054248 5.043565 4.205673 6 7 8 9 10 6 C 0.000000 7 H 1.088593 0.000000 8 H 1.089882 1.811287 0.000000 9 C 2.675466 2.807092 3.511506 0.000000 10 H 3.197798 2.940873 4.072936 1.090536 0.000000 11 C 3.132409 3.459860 4.054248 1.407482 2.143412 12 H 4.054248 4.205673 5.043565 2.149705 2.458476 13 H 3.459860 4.061938 4.205673 2.145468 3.084651 14 C 1.967673 2.373683 2.445353 1.407482 2.143412 15 H 2.373683 3.121006 2.556048 2.145468 3.084651 16 H 2.445353 2.556048 2.651191 2.149705 2.458476 11 12 13 14 15 11 C 0.000000 12 H 1.089882 0.000000 13 H 1.088593 1.811287 0.000000 14 C 2.437263 3.412480 2.742498 0.000000 15 H 2.742498 3.799350 2.599744 1.088593 0.000000 16 H 3.412480 4.290541 3.799350 1.089882 1.811287 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 0.256602 1.432034 0.000000 2 1 0 1.273342 1.826381 0.000000 3 6 0 -0.256602 0.949784 1.218631 4 1 0 0.188214 1.312166 2.145270 5 1 0 -1.333244 0.810943 1.299872 6 6 0 -0.256602 0.949784 -1.218631 7 1 0 -1.333244 0.810943 -1.299872 8 1 0 0.188214 1.312166 -2.145270 9 6 0 -0.256602 -1.432034 0.000000 10 1 0 -1.273342 -1.826381 0.000000 11 6 0 0.256602 -0.949784 1.218631 12 1 0 -0.188214 -1.312166 2.145270 13 1 0 1.333244 -0.810943 1.299872 14 6 0 0.256602 -0.949784 -1.218631 15 1 0 1.333244 -0.810943 -1.299872 16 1 0 -0.188214 -1.312166 -2.145270 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147667 4.0706864 2.4591888 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 230.6255521518 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: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\chair_b3lyp.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) = -234.556982634 A.U. after 1 cycles NFock= 1 Conv=0.90D-09 -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= 1.19D+02 8.18D+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= 2.86D+01 1.33D+00. 18 vectors produced by pass 2 Test12= 1.11D-14 5.56D-09 XBig12= 1.54D+00 2.04D-01. 18 vectors produced by pass 3 Test12= 1.11D-14 5.56D-09 XBig12= 2.02D-02 2.35D-02. 18 vectors produced by pass 4 Test12= 1.11D-14 5.56D-09 XBig12= 1.71D-04 2.72D-03. 18 vectors produced by pass 5 Test12= 1.11D-14 5.56D-09 XBig12= 5.42D-07 1.55D-04. 10 vectors produced by pass 6 Test12= 1.11D-14 5.56D-09 XBig12= 1.02D-09 7.06D-06. 3 vectors produced by pass 7 Test12= 1.11D-14 5.56D-09 XBig12= 1.75D-12 2.75D-07. 2 vectors produced by pass 8 Test12= 1.11D-14 5.56D-09 XBig12= 3.24D-15 7.80D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 123 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 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80655 -0.74816 -0.69941 -0.62958 Alpha occ. eigenvalues -- -0.55617 -0.54153 -0.46974 -0.44894 -0.43222 Alpha occ. eigenvalues -- -0.40025 -0.37180 -0.36422 -0.35736 -0.34741 Alpha occ. eigenvalues -- -0.33447 -0.26413 -0.19350 Alpha virt. eigenvalues -- -0.01120 0.06351 0.10946 0.11177 0.13036 Alpha virt. eigenvalues -- 0.14651 0.15198 0.15430 0.18920 0.19152 Alpha virt. eigenvalues -- 0.19791 0.19916 0.22333 0.30421 0.31675 Alpha virt. eigenvalues -- 0.35234 0.35282 0.50256 0.51131 0.51633 Alpha virt. eigenvalues -- 0.52405 0.57505 0.57622 0.60942 0.62537 Alpha virt. eigenvalues -- 0.63431 0.64908 0.66890 0.74333 0.74747 Alpha virt. eigenvalues -- 0.79552 0.80638 0.81028 0.83904 0.85956 Alpha virt. eigenvalues -- 0.86126 0.87828 0.90601 0.93795 0.94168 Alpha virt. eigenvalues -- 0.94239 0.96054 0.97654 1.04811 1.16474 Alpha virt. eigenvalues -- 1.17990 1.22315 1.24477 1.37529 1.39591 Alpha virt. eigenvalues -- 1.40547 1.52921 1.56361 1.58510 1.71494 Alpha virt. eigenvalues -- 1.73396 1.74578 1.80034 1.80929 1.89200 Alpha virt. eigenvalues -- 1.95334 2.01550 2.04005 2.08508 2.08583 Alpha virt. eigenvalues -- 2.09166 2.24242 2.24532 2.26411 2.27466 Alpha virt. eigenvalues -- 2.28704 2.29591 2.30998 2.47297 2.51654 Alpha virt. eigenvalues -- 2.58634 2.59397 2.76196 2.79161 2.81323 Alpha virt. eigenvalues -- 2.84718 4.14465 4.25298 4.26651 4.42179 Alpha virt. eigenvalues -- 4.42273 4.50734 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831522 0.377855 0.552876 -0.028094 -0.033091 0.552876 2 H 0.377855 0.616932 -0.053272 -0.007269 0.005619 -0.053272 3 C 0.552876 -0.053272 5.092115 0.359565 0.375394 -0.047605 4 H -0.028094 -0.007269 0.359565 0.577357 -0.041723 0.005478 5 H -0.033091 0.005619 0.375394 -0.041723 0.575620 -0.008053 6 C 0.552876 -0.053272 -0.047605 0.005478 -0.008053 5.092115 7 H -0.033091 0.005619 -0.008053 -0.000122 0.004810 0.375394 8 H -0.028094 -0.007269 0.005478 -0.000204 -0.000122 0.359565 9 C -0.055264 -0.000546 -0.040056 0.002172 -0.007660 -0.040056 10 H -0.000546 0.000027 -0.001121 -0.000048 0.001524 -0.001121 11 C -0.040056 -0.001121 0.148758 -0.009389 -0.023409 -0.021657 12 H 0.002172 -0.000048 -0.009389 -0.000788 -0.002090 0.000565 13 H -0.007660 0.001524 -0.023409 -0.002090 0.002411 -0.000150 14 C -0.040056 -0.001121 -0.021657 0.000565 -0.000150 0.148758 15 H -0.007660 0.001524 -0.000150 -0.000044 0.000066 -0.023409 16 H 0.002172 -0.000048 0.000565 -0.000002 -0.000044 -0.009389 7 8 9 10 11 12 1 C -0.033091 -0.028094 -0.055264 -0.000546 -0.040056 0.002172 2 H 0.005619 -0.007269 -0.000546 0.000027 -0.001121 -0.000048 3 C -0.008053 0.005478 -0.040056 -0.001121 0.148758 -0.009389 4 H -0.000122 -0.000204 0.002172 -0.000048 -0.009389 -0.000788 5 H 0.004810 -0.000122 -0.007660 0.001524 -0.023409 -0.002090 6 C 0.375394 0.359565 -0.040056 -0.001121 -0.021657 0.000565 7 H 0.575620 -0.041723 -0.007660 0.001524 -0.000150 -0.000044 8 H -0.041723 0.577357 0.002172 -0.000048 0.000565 -0.000002 9 C -0.007660 0.002172 4.831522 0.377855 0.552876 -0.028094 10 H 0.001524 -0.000048 0.377855 0.616932 -0.053272 -0.007269 11 C -0.000150 0.000565 0.552876 -0.053272 5.092115 0.359565 12 H -0.000044 -0.000002 -0.028094 -0.007269 0.359565 0.577357 13 H 0.000066 -0.000044 -0.033091 0.005619 0.375394 -0.041723 14 C -0.023409 -0.009389 0.552876 -0.053272 -0.047605 0.005478 15 H 0.002411 -0.002090 -0.033091 0.005619 -0.008053 -0.000122 16 H -0.002090 -0.000788 -0.028094 -0.007269 0.005478 -0.000204 13 14 15 16 1 C -0.007660 -0.040056 -0.007660 0.002172 2 H 0.001524 -0.001121 0.001524 -0.000048 3 C -0.023409 -0.021657 -0.000150 0.000565 4 H -0.002090 0.000565 -0.000044 -0.000002 5 H 0.002411 -0.000150 0.000066 -0.000044 6 C -0.000150 0.148758 -0.023409 -0.009389 7 H 0.000066 -0.023409 0.002411 -0.002090 8 H -0.000044 -0.009389 -0.002090 -0.000788 9 C -0.033091 0.552876 -0.033091 -0.028094 10 H 0.005619 -0.053272 0.005619 -0.007269 11 C 0.375394 -0.047605 -0.008053 0.005478 12 H -0.041723 0.005478 -0.000122 -0.000204 13 H 0.575620 -0.008053 0.004810 -0.000122 14 C -0.008053 5.092115 0.375394 0.359565 15 H 0.004810 0.375394 0.575620 -0.041723 16 H -0.000122 0.359565 -0.041723 0.577357 Mulliken charges: 1 1 C -0.045862 2 H 0.114868 3 C -0.330038 4 H 0.144637 5 H 0.150899 6 C -0.330038 7 H 0.150899 8 H 0.144637 9 C -0.045862 10 H 0.114868 11 C -0.330038 12 H 0.144637 13 H 0.150899 14 C -0.330038 15 H 0.150899 16 H 0.144637 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.069006 3 C -0.034503 6 C -0.034503 9 C 0.069006 11 C -0.034503 14 C -0.034503 APT charges: 1 1 C -0.199684 2 H 0.009243 3 C 0.126291 4 H -0.001756 5 H -0.029314 6 C 0.126291 7 H -0.029314 8 H -0.001756 9 C -0.199684 10 H 0.009243 11 C 0.126291 12 H -0.001756 13 H -0.029314 14 C 0.126291 15 H -0.029314 16 H -0.001756 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.190441 3 C 0.095220 6 C 0.095220 9 C -0.190441 11 C 0.095220 14 C 0.095220 Electronic spatial extent (au): = 571.0746 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3931 YY= -42.3885 ZZ= -35.5128 XY= 1.6856 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7051 YY= -4.2904 ZZ= 2.5854 XY= 1.6856 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= -91.3133 YYYY= -385.9253 ZZZZ= -319.8154 XXXY= 1.7382 XXXZ= 0.0000 YYYX= 10.6262 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -73.1597 XXZZ= -70.6455 YYZZ= -111.3912 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 3.4190 N-N= 2.306255521518D+02 E-N=-1.003386294972D+03 KE= 2.321956793386D+02 Symmetry AG KE= 7.501939856849D+01 Symmetry BG KE= 3.954335407671D+01 Symmetry AU KE= 4.163925790557D+01 Symmetry BU KE= 7.599366878787D+01 Exact polarizability: 53.202 5.966 72.891 0.000 0.000 75.902 Approx polarizability: 78.906 14.365 136.662 0.000 0.000 119.576 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 --- -565.6442 -0.0008 -0.0008 -0.0005 22.0118 27.2762 Low frequencies --- 39.5231 194.6044 267.8627 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.4000656 8.5370932 1.9446522 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 -- -565.6442 194.6044 267.8299 Red. masses -- 10.4785 2.1449 7.9645 Frc consts -- 1.9753 0.0479 0.3366 IR Inten -- 0.0822 0.8671 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.07 0.00 0.00 -0.06 0.00 0.14 0.00 2 1 0.00 0.00 0.03 0.00 0.00 -0.21 0.00 0.16 0.00 3 6 -0.08 0.45 -0.04 0.15 0.04 0.03 -0.08 0.38 0.00 4 1 0.01 0.14 0.03 0.33 0.01 -0.05 -0.03 0.24 0.02 5 1 0.01 -0.11 -0.03 0.14 0.17 0.20 -0.04 0.14 -0.04 6 6 0.08 -0.45 -0.04 -0.15 -0.04 0.03 -0.08 0.38 0.00 7 1 -0.01 0.11 -0.03 -0.14 -0.17 0.20 -0.04 0.14 0.04 8 1 -0.01 -0.14 0.03 -0.33 -0.01 -0.05 -0.03 0.24 -0.02 9 6 0.00 0.00 0.07 0.00 0.00 -0.06 0.00 -0.14 0.00 10 1 0.00 0.00 0.03 0.00 0.00 -0.21 0.00 -0.16 0.00 11 6 0.08 -0.45 -0.04 -0.15 -0.04 0.03 0.08 -0.38 0.00 12 1 -0.01 -0.14 0.03 -0.33 -0.01 -0.05 0.03 -0.24 0.02 13 1 -0.01 0.11 -0.03 -0.14 -0.17 0.20 0.04 -0.14 -0.04 14 6 -0.08 0.45 -0.04 0.15 0.04 0.03 0.08 -0.38 0.00 15 1 0.01 -0.11 -0.03 0.14 0.17 0.20 0.04 -0.14 0.04 16 1 0.01 0.14 0.03 0.33 0.01 -0.05 0.03 -0.24 -0.02 4 5 6 BU BG AG Frequencies -- 375.6618 387.7267 439.5030 Red. masses -- 1.9548 4.2990 1.7819 Frc consts -- 0.1625 0.3808 0.2028 IR Inten -- 3.3019 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.07 0.00 0.00 0.00 0.12 -0.11 0.01 0.00 2 1 0.25 -0.35 0.00 0.00 0.00 0.11 -0.16 0.16 0.00 3 6 -0.06 0.04 -0.06 -0.04 0.19 0.17 0.06 0.01 0.09 4 1 -0.18 -0.03 0.02 0.06 0.14 0.14 0.27 0.07 -0.03 5 1 -0.09 0.16 -0.26 -0.05 0.26 0.24 0.08 0.03 0.34 6 6 -0.06 0.04 0.06 0.04 -0.19 0.17 0.06 0.01 -0.09 7 1 -0.09 0.16 0.26 0.05 -0.26 0.24 0.08 0.03 -0.34 8 1 -0.18 -0.03 -0.02 -0.06 -0.14 0.14 0.27 0.07 0.03 9 6 0.15 -0.07 0.00 0.00 0.00 -0.12 0.11 -0.01 0.00 10 1 0.25 -0.35 0.00 0.00 0.00 -0.11 0.16 -0.16 0.00 11 6 -0.06 0.04 0.06 -0.04 0.19 -0.17 -0.06 -0.01 0.09 12 1 -0.18 -0.03 -0.02 0.06 0.14 -0.14 -0.27 -0.07 -0.03 13 1 -0.09 0.16 0.26 -0.05 0.26 -0.24 -0.08 -0.03 0.34 14 6 -0.06 0.04 -0.06 0.04 -0.19 -0.17 -0.06 -0.01 -0.09 15 1 -0.09 0.16 -0.26 0.05 -0.26 -0.24 -0.08 -0.03 -0.34 16 1 -0.18 -0.03 0.02 -0.06 -0.14 -0.14 -0.27 -0.07 0.03 7 8 9 BU AG AG Frequencies -- 487.0717 518.3138 780.3123 Red. masses -- 1.5363 2.7519 1.3929 Frc consts -- 0.2147 0.4356 0.4997 IR Inten -- 1.2489 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.10 0.00 0.02 0.24 0.00 0.05 -0.11 0.00 2 1 0.08 -0.39 0.00 -0.12 0.58 0.00 -0.17 0.46 0.00 3 6 -0.01 0.05 0.06 0.08 -0.03 -0.06 0.02 0.00 0.03 4 1 0.23 0.00 -0.03 -0.04 -0.05 0.01 -0.16 0.27 0.01 5 1 -0.01 0.20 0.26 0.08 -0.07 -0.14 0.03 -0.12 -0.08 6 6 -0.01 0.05 -0.06 0.08 -0.03 0.06 0.02 0.00 -0.03 7 1 -0.01 0.20 -0.26 0.08 -0.07 0.14 0.03 -0.12 0.08 8 1 0.23 0.00 0.03 -0.04 -0.05 -0.01 -0.16 0.27 -0.01 9 6 -0.03 -0.10 0.00 -0.02 -0.24 0.00 -0.05 0.11 0.00 10 1 0.08 -0.39 0.00 0.12 -0.58 0.00 0.17 -0.46 0.00 11 6 -0.01 0.05 -0.06 -0.08 0.03 -0.06 -0.02 0.00 0.03 12 1 0.23 0.00 0.03 0.04 0.05 0.01 0.16 -0.27 0.01 13 1 -0.01 0.20 -0.26 -0.08 0.07 -0.14 -0.03 0.12 -0.08 14 6 -0.01 0.05 0.06 -0.08 0.03 0.06 -0.02 0.00 -0.03 15 1 -0.01 0.20 0.26 -0.08 0.07 0.14 -0.03 0.12 0.08 16 1 0.23 0.00 -0.03 0.04 0.05 -0.01 0.16 -0.27 -0.01 10 11 12 BU BG AU Frequencies -- 791.4970 828.5303 882.6850 Red. masses -- 1.7473 1.1726 1.1205 Frc consts -- 0.6449 0.4743 0.5144 IR Inten -- 168.2928 0.0000 30.2679 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.16 0.00 0.00 0.00 0.02 0.00 0.00 0.04 2 1 0.19 -0.40 0.00 0.00 0.00 -0.08 0.00 0.00 0.16 3 6 0.00 -0.05 -0.03 0.05 0.02 0.03 -0.02 0.00 -0.04 4 1 0.11 -0.33 0.03 -0.27 0.19 0.12 0.22 -0.40 -0.01 5 1 -0.02 0.11 0.04 0.07 -0.27 -0.21 0.01 -0.10 0.12 6 6 0.00 -0.05 0.03 -0.05 -0.02 0.03 0.02 0.00 -0.04 7 1 -0.02 0.11 -0.04 -0.07 0.27 -0.21 -0.01 0.10 0.12 8 1 0.11 -0.33 -0.03 0.27 -0.19 0.12 -0.22 0.40 -0.01 9 6 -0.03 0.16 0.00 0.00 0.00 -0.02 0.00 0.00 0.04 10 1 0.19 -0.40 0.00 0.00 0.00 0.08 0.00 0.00 0.16 11 6 0.00 -0.05 0.03 0.05 0.02 -0.03 0.02 0.00 -0.04 12 1 0.11 -0.33 -0.03 -0.27 0.19 -0.12 -0.22 0.40 -0.01 13 1 -0.02 0.11 -0.04 0.07 -0.27 0.21 -0.01 0.10 0.12 14 6 0.00 -0.05 -0.03 -0.05 -0.02 -0.03 -0.02 0.00 -0.04 15 1 -0.02 0.11 0.04 -0.07 0.27 0.21 0.01 -0.10 0.12 16 1 0.11 -0.33 0.03 0.27 -0.19 -0.12 0.22 -0.40 -0.01 13 14 15 AU AG BU Frequencies -- 940.5613 988.7946 990.0167 Red. masses -- 1.2568 1.6861 1.1776 Frc consts -- 0.6551 0.9713 0.6800 IR Inten -- 1.1076 0.0000 18.9164 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 -0.01 0.09 0.00 0.05 -0.03 0.00 2 1 0.00 0.00 0.19 0.16 -0.33 0.00 -0.14 0.43 0.00 3 6 -0.07 -0.01 0.00 0.03 -0.03 0.10 -0.03 -0.01 -0.04 4 1 0.15 0.20 -0.19 -0.27 0.25 0.14 0.19 -0.19 -0.07 5 1 -0.08 0.20 0.29 -0.01 0.06 -0.10 -0.05 0.25 0.07 6 6 0.07 0.01 0.00 0.03 -0.03 -0.10 -0.03 -0.01 0.04 7 1 0.08 -0.20 0.29 -0.01 0.06 0.10 -0.05 0.25 -0.07 8 1 -0.15 -0.20 -0.19 -0.27 0.25 -0.14 0.19 -0.19 0.07 9 6 0.00 0.00 -0.03 0.01 -0.09 0.00 0.05 -0.03 0.00 10 1 0.00 0.00 0.19 -0.16 0.33 0.00 -0.14 0.43 0.00 11 6 0.07 0.01 0.00 -0.03 0.03 0.10 -0.03 -0.01 0.04 12 1 -0.15 -0.20 -0.19 0.27 -0.25 0.14 0.19 -0.19 0.07 13 1 0.08 -0.20 0.29 0.01 -0.06 -0.10 -0.05 0.25 -0.07 14 6 -0.07 -0.01 0.00 -0.03 0.03 -0.10 -0.03 -0.01 -0.04 15 1 -0.08 0.20 0.29 0.01 -0.06 0.10 -0.05 0.25 0.07 16 1 0.15 0.20 -0.19 0.27 -0.25 -0.14 0.19 -0.19 -0.07 16 17 18 BG BU AG Frequencies -- 1002.1039 1036.7493 1053.3977 Red. masses -- 1.0374 1.6529 1.2823 Frc consts -- 0.6138 1.0468 0.8383 IR Inten -- 0.0000 0.2444 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.00 0.00 0.03 0.00 0.00 2 1 0.00 0.00 -0.27 0.01 -0.16 0.00 0.00 0.10 0.00 3 6 0.02 0.01 0.01 0.01 -0.03 -0.11 -0.01 0.02 0.07 4 1 -0.07 -0.26 0.16 0.12 0.33 -0.30 -0.05 -0.37 0.25 5 1 -0.03 0.24 -0.23 0.01 0.08 0.04 0.02 -0.19 -0.01 6 6 -0.02 -0.01 0.01 0.01 -0.03 0.11 -0.01 0.02 -0.07 7 1 0.03 -0.24 -0.23 0.01 0.08 -0.04 0.02 -0.19 0.01 8 1 0.07 0.26 0.16 0.12 0.33 0.30 -0.05 -0.37 -0.25 9 6 0.00 0.00 0.00 -0.05 0.00 0.00 -0.03 0.00 0.00 10 1 0.00 0.00 0.27 0.01 -0.16 0.00 0.00 -0.10 0.00 11 6 0.02 0.01 -0.01 0.01 -0.03 0.11 0.01 -0.02 0.07 12 1 -0.07 -0.26 -0.16 0.12 0.33 0.30 0.05 0.37 0.25 13 1 -0.03 0.24 0.23 0.01 0.08 -0.04 -0.02 0.19 -0.01 14 6 -0.02 -0.01 -0.01 0.01 -0.03 -0.11 0.01 -0.02 -0.07 15 1 0.03 -0.24 0.23 0.01 0.08 0.04 -0.02 0.19 0.01 16 1 0.07 0.26 -0.16 0.12 0.33 -0.30 0.05 0.37 -0.25 19 20 21 AU BG AG Frequencies -- 1055.9403 1127.0605 1127.4838 Red. masses -- 1.0489 1.2298 1.2089 Frc consts -- 0.6891 0.9204 0.9054 IR Inten -- 1.4592 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.04 -0.01 0.00 2 1 0.00 0.00 -0.16 0.00 0.00 0.03 0.06 -0.26 0.00 3 6 -0.02 0.01 0.01 -0.02 0.06 -0.02 0.05 0.03 -0.03 4 1 -0.02 -0.20 0.09 0.09 -0.34 0.08 0.01 0.07 -0.04 5 1 -0.09 0.41 -0.12 0.04 -0.33 0.06 0.12 -0.43 -0.02 6 6 0.02 -0.01 0.01 0.02 -0.06 -0.02 0.05 0.03 0.03 7 1 0.09 -0.41 -0.12 -0.04 0.33 0.06 0.12 -0.43 0.02 8 1 0.02 0.20 0.09 -0.09 0.34 0.08 0.01 0.07 0.04 9 6 0.00 0.00 -0.01 0.00 0.00 0.03 0.04 0.01 0.00 10 1 0.00 0.00 -0.16 0.00 0.00 -0.03 -0.06 0.26 0.00 11 6 0.02 -0.01 0.01 -0.02 0.06 0.02 -0.05 -0.03 -0.03 12 1 0.02 0.20 0.09 0.09 -0.34 -0.08 -0.01 -0.07 -0.04 13 1 0.09 -0.41 -0.12 0.04 -0.33 -0.06 -0.12 0.43 -0.02 14 6 -0.02 0.01 0.01 0.02 -0.06 0.02 -0.05 -0.03 0.03 15 1 -0.09 0.41 -0.12 -0.04 0.33 -0.06 -0.12 0.43 0.02 16 1 -0.02 -0.20 0.09 -0.09 0.34 -0.08 -0.01 -0.07 0.04 22 23 24 BU AU AG Frequencies -- 1160.7215 1260.0225 1271.6756 Red. masses -- 1.3812 1.4097 1.8645 Frc consts -- 1.0963 1.3187 1.7765 IR Inten -- 0.5134 1.4977 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 0.00 0.00 0.09 -0.14 -0.07 0.00 2 1 -0.02 0.04 0.00 0.00 0.00 0.54 -0.16 -0.03 0.00 3 6 0.03 -0.06 0.06 0.05 0.00 -0.04 0.08 0.03 -0.01 4 1 -0.15 0.18 0.06 0.03 0.09 -0.08 -0.03 -0.12 0.08 5 1 -0.06 0.41 -0.11 0.02 0.18 -0.21 0.02 0.20 -0.39 6 6 0.03 -0.06 -0.06 -0.05 0.00 -0.04 0.08 0.03 0.01 7 1 -0.06 0.41 0.11 -0.02 -0.18 -0.21 0.02 0.20 0.39 8 1 -0.15 0.18 -0.06 -0.03 -0.09 -0.08 -0.03 -0.12 -0.08 9 6 -0.02 0.02 0.00 0.00 0.00 0.09 0.14 0.07 0.00 10 1 -0.02 0.04 0.00 0.00 0.00 0.54 0.16 0.03 0.00 11 6 0.03 -0.06 -0.06 -0.05 0.00 -0.04 -0.08 -0.03 -0.01 12 1 -0.15 0.18 -0.06 -0.03 -0.09 -0.08 0.03 0.12 0.08 13 1 -0.06 0.41 0.11 -0.02 -0.18 -0.21 -0.02 -0.20 -0.39 14 6 0.03 -0.06 0.06 0.05 0.00 -0.04 -0.08 -0.03 0.01 15 1 -0.06 0.41 -0.11 0.02 0.18 -0.21 -0.02 -0.20 0.39 16 1 -0.15 0.18 0.06 0.03 0.09 -0.08 0.03 0.12 -0.08 25 26 27 BG BU AU Frequencies -- 1297.1142 1301.6698 1439.5405 Red. masses -- 1.2888 2.0183 1.4088 Frc consts -- 1.2776 2.0148 1.7200 IR Inten -- 0.0000 1.7078 0.5818 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.06 0.15 0.08 0.00 0.00 0.00 0.13 2 1 0.00 0.00 -0.62 0.17 0.05 0.00 0.00 0.00 -0.46 3 6 -0.05 -0.03 0.04 -0.07 -0.05 0.04 -0.02 -0.02 -0.01 4 1 -0.05 0.05 0.02 -0.04 0.22 -0.06 0.24 0.10 -0.20 5 1 -0.04 -0.09 0.20 -0.05 -0.09 0.38 -0.02 -0.03 -0.17 6 6 0.05 0.03 0.04 -0.07 -0.05 -0.04 0.02 0.02 -0.01 7 1 0.04 0.09 0.20 -0.05 -0.09 -0.38 0.02 0.03 -0.17 8 1 0.05 -0.05 0.02 -0.04 0.22 0.06 -0.24 -0.10 -0.20 9 6 0.00 0.00 0.06 0.15 0.08 0.00 0.00 0.00 0.13 10 1 0.00 0.00 0.62 0.17 0.05 0.00 0.00 0.00 -0.46 11 6 -0.05 -0.03 -0.04 -0.07 -0.05 -0.04 0.02 0.02 -0.01 12 1 -0.05 0.05 -0.02 -0.04 0.22 0.06 -0.24 -0.10 -0.20 13 1 -0.04 -0.09 -0.20 -0.05 -0.09 -0.38 0.02 0.03 -0.17 14 6 0.05 0.03 -0.04 -0.07 -0.05 0.04 -0.02 -0.02 -0.01 15 1 0.04 0.09 -0.20 -0.05 -0.09 0.38 -0.02 -0.03 -0.17 16 1 0.05 -0.05 -0.02 -0.04 0.22 -0.06 0.24 0.10 -0.20 28 29 30 BG BU AG Frequencies -- 1472.5562 1549.5632 1550.5619 Red. masses -- 1.2273 1.2601 1.2371 Frc consts -- 1.5680 1.7826 1.7523 IR Inten -- 0.0000 7.3074 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.09 0.02 0.03 0.00 -0.02 -0.02 0.00 2 1 0.00 0.00 0.26 0.04 0.01 0.00 -0.03 -0.02 0.00 3 6 0.02 -0.01 0.00 -0.04 -0.01 0.06 0.03 0.01 -0.06 4 1 -0.30 -0.06 0.19 0.32 0.07 -0.15 -0.33 -0.05 0.15 5 1 0.01 0.10 0.27 -0.05 -0.09 -0.32 0.05 0.09 0.32 6 6 -0.02 0.01 0.00 -0.04 -0.01 -0.06 0.03 0.01 0.06 7 1 -0.01 -0.10 0.27 -0.05 -0.09 0.32 0.05 0.09 -0.32 8 1 0.30 0.06 0.19 0.32 0.07 0.15 -0.33 -0.05 -0.15 9 6 0.00 0.00 0.09 0.02 0.03 0.00 0.02 0.02 0.00 10 1 0.00 0.00 -0.26 0.04 0.01 0.00 0.03 0.02 0.00 11 6 0.02 -0.01 0.00 -0.04 -0.01 -0.06 -0.03 -0.01 -0.06 12 1 -0.30 -0.06 -0.19 0.32 0.07 0.15 0.33 0.05 0.15 13 1 0.01 0.10 -0.27 -0.05 -0.09 0.32 -0.05 -0.09 0.32 14 6 -0.02 0.01 0.00 -0.04 -0.01 0.06 -0.03 -0.01 0.06 15 1 -0.01 -0.10 -0.27 -0.05 -0.09 -0.32 -0.05 -0.09 -0.32 16 1 0.30 0.06 -0.19 0.32 0.07 -0.15 0.33 0.05 -0.15 31 32 33 AU BG BG Frequencies -- 1556.0973 1609.5700 3127.8739 Red. masses -- 1.6156 2.9397 1.0584 Frc consts -- 2.3050 4.4872 6.1007 IR Inten -- 0.0019 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.11 0.00 0.00 -0.22 0.00 0.00 0.00 2 1 0.00 0.00 -0.22 0.00 0.00 0.33 0.00 0.00 0.00 3 6 0.03 -0.01 -0.08 -0.03 -0.03 0.13 0.02 0.00 -0.03 4 1 -0.29 0.01 0.07 0.22 0.03 -0.01 0.16 0.11 0.30 5 1 0.04 0.11 0.33 -0.07 -0.04 -0.31 -0.34 -0.05 0.02 6 6 -0.03 0.01 -0.08 0.03 0.03 0.13 -0.02 0.00 -0.03 7 1 -0.04 -0.11 0.33 0.07 0.04 -0.31 0.34 0.05 0.02 8 1 0.29 -0.01 0.07 -0.22 -0.03 -0.01 -0.16 -0.11 0.30 9 6 0.00 0.00 0.11 0.00 0.00 0.22 0.00 0.00 0.00 10 1 0.00 0.00 -0.22 0.00 0.00 -0.33 0.00 0.00 0.00 11 6 -0.03 0.01 -0.08 -0.03 -0.03 -0.13 0.02 0.00 0.03 12 1 0.29 -0.01 0.07 0.22 0.03 0.01 0.16 0.11 -0.30 13 1 -0.04 -0.11 0.33 -0.07 -0.04 0.31 -0.34 -0.05 -0.02 14 6 0.03 -0.01 -0.08 0.03 0.03 -0.13 -0.02 0.00 0.03 15 1 0.04 0.11 0.33 0.07 0.04 0.31 0.34 0.05 -0.02 16 1 -0.29 0.01 0.07 -0.22 -0.03 0.01 -0.16 -0.11 -0.30 34 35 36 BU AU AG Frequencies -- 3128.9120 3132.0795 3132.6169 Red. masses -- 1.0585 1.0573 1.0602 Frc consts -- 6.1059 6.1111 6.1298 IR Inten -- 25.2937 52.7580 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 2 1 0.20 0.08 0.00 0.00 0.00 0.00 -0.28 -0.11 0.00 3 6 -0.01 0.01 0.03 -0.02 0.00 0.03 0.01 0.00 -0.03 4 1 -0.16 -0.12 -0.31 -0.15 -0.11 -0.29 0.15 0.11 0.29 5 1 0.30 0.05 -0.01 0.35 0.05 -0.02 -0.28 -0.05 0.01 6 6 -0.01 0.01 -0.03 0.02 0.00 0.03 0.01 0.00 0.03 7 1 0.30 0.05 0.01 -0.35 -0.05 -0.02 -0.28 -0.05 -0.01 8 1 -0.16 -0.12 0.31 0.15 0.11 -0.29 0.15 0.11 -0.29 9 6 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 10 1 0.20 0.08 0.00 0.00 0.00 0.00 0.28 0.11 0.00 11 6 -0.01 0.01 -0.03 0.02 0.00 0.03 -0.01 0.00 -0.03 12 1 -0.16 -0.12 0.31 0.15 0.11 -0.29 -0.15 -0.11 0.29 13 1 0.30 0.05 0.01 -0.35 -0.05 -0.02 0.28 0.05 0.01 14 6 -0.01 0.01 0.03 -0.02 0.00 0.03 -0.01 0.00 0.03 15 1 0.30 0.05 -0.01 0.35 0.05 -0.02 0.28 0.05 -0.01 16 1 -0.16 -0.12 -0.31 -0.15 -0.11 -0.29 -0.15 -0.11 -0.29 37 38 39 BU AG AU Frequencies -- 3143.6871 3144.9664 3196.4023 Red. masses -- 1.0885 1.0861 1.1149 Frc consts -- 6.3383 6.3290 6.7111 IR Inten -- 21.8112 0.0000 11.1927 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.00 0.05 0.02 0.00 0.00 0.00 0.00 2 1 0.60 0.24 0.00 -0.57 -0.23 0.00 0.00 0.00 0.00 3 6 0.01 0.00 -0.01 -0.02 0.00 0.01 0.04 0.01 0.02 4 1 0.02 0.01 0.03 -0.04 -0.03 -0.07 -0.14 -0.12 -0.30 5 1 -0.19 -0.03 0.01 0.22 0.03 -0.02 -0.34 -0.05 0.03 6 6 0.01 0.00 0.01 -0.02 0.00 -0.01 -0.04 -0.01 0.02 7 1 -0.19 -0.03 -0.01 0.22 0.03 0.02 0.34 0.05 0.03 8 1 0.02 0.01 -0.03 -0.04 -0.03 0.07 0.14 0.12 -0.30 9 6 -0.05 -0.02 0.00 -0.05 -0.02 0.00 0.00 0.00 0.00 10 1 0.60 0.24 0.00 0.57 0.23 0.00 0.00 0.00 0.00 11 6 0.01 0.00 0.01 0.02 0.00 0.01 -0.04 -0.01 0.02 12 1 0.02 0.01 -0.03 0.04 0.03 -0.07 0.14 0.12 -0.30 13 1 -0.19 -0.03 -0.01 -0.22 -0.03 -0.02 0.34 0.05 0.03 14 6 0.01 0.00 -0.01 0.02 0.00 -0.01 0.04 0.01 0.02 15 1 -0.19 -0.03 0.01 -0.22 -0.03 0.02 -0.34 -0.05 0.03 16 1 0.02 0.01 0.03 0.04 0.03 0.07 -0.14 -0.12 -0.30 40 41 42 AG BG BU Frequencies -- 3199.7170 3200.5321 3202.7584 Red. masses -- 1.1144 1.1139 1.1121 Frc consts -- 6.7220 6.7229 6.7209 IR Inten -- 0.0000 0.0000 62.0441 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 2 1 0.15 0.06 0.00 0.00 0.00 0.00 -0.16 -0.06 0.00 3 6 -0.04 -0.01 -0.02 -0.04 -0.01 -0.02 0.04 0.01 0.02 4 1 0.14 0.11 0.30 0.14 0.11 0.29 -0.13 -0.11 -0.28 5 1 0.34 0.05 -0.03 0.35 0.05 -0.03 -0.35 -0.05 0.03 6 6 -0.04 -0.01 0.02 0.04 0.01 -0.02 0.04 0.01 -0.02 7 1 0.34 0.05 0.03 -0.35 -0.05 -0.03 -0.35 -0.05 -0.03 8 1 0.14 0.11 -0.30 -0.14 -0.11 0.29 -0.13 -0.11 0.28 9 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 10 1 -0.15 -0.06 0.00 0.00 0.00 0.00 -0.16 -0.06 0.00 11 6 0.04 0.01 -0.02 -0.04 -0.01 0.02 0.04 0.01 -0.02 12 1 -0.14 -0.11 0.30 0.14 0.11 -0.29 -0.13 -0.11 0.28 13 1 -0.34 -0.05 -0.03 0.35 0.05 0.03 -0.35 -0.05 -0.03 14 6 0.04 0.01 0.02 0.04 0.01 0.02 0.04 0.01 0.02 15 1 -0.34 -0.05 0.03 -0.35 -0.05 0.03 -0.35 -0.05 0.03 16 1 -0.14 -0.11 -0.30 -0.14 -0.11 -0.29 -0.13 -0.11 -0.28 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 399.74185 443.35059 733.87665 X -0.01662 0.00000 0.99986 Y 0.99986 0.00000 0.01662 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.21667 0.19536 0.11802 Rotational constants (GHZ): 4.51477 4.07069 2.45919 1 imaginary frequencies ignored. Zero-point vibrational energy 372962.6 (Joules/Mol) 89.14021 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 279.99 385.35 540.49 557.85 632.35 (Kelvin) 700.79 745.74 1122.69 1138.79 1192.07 1269.99 1353.26 1422.65 1424.41 1441.80 1491.65 1515.60 1519.26 1621.59 1622.20 1670.02 1812.89 1829.66 1866.26 1872.81 2071.18 2118.68 2229.47 2230.91 2238.87 2315.81 4500.31 4501.80 4506.36 4507.13 4523.06 4524.90 4598.90 4603.67 4604.85 4608.05 Zero-point correction= 0.142054 (Hartree/Particle) Thermal correction to Energy= 0.147974 Thermal correction to Enthalpy= 0.148919 Thermal correction to Gibbs Free Energy= 0.113824 Sum of electronic and zero-point Energies= -234.414929 Sum of electronic and thermal Energies= -234.409008 Sum of electronic and thermal Enthalpies= -234.408064 Sum of electronic and thermal Free Energies= -234.443159 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.855 23.279 73.864 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 24.989 Vibrational 91.078 17.317 9.745 Vibration 1 0.635 1.847 2.184 Vibration 2 0.673 1.732 1.610 Vibration 3 0.746 1.522 1.057 Vibration 4 0.756 1.496 1.009 Vibration 5 0.800 1.384 0.828 Vibration 6 0.843 1.279 0.691 Vibration 7 0.873 1.209 0.614 Q Log10(Q) Ln(Q) Total Bot 0.441490D-52 -52.355079 -120.552024 Total V=0 0.966204D+13 12.985069 29.899226 Vib (Bot) 0.234009D-64 -64.630768 -148.817842 Vib (Bot) 1 0.102671D+01 0.011446 0.026356 Vib (Bot) 2 0.722379D+00 -0.141235 -0.325206 Vib (Bot) 3 0.482753D+00 -0.316275 -0.728249 Vib (Bot) 4 0.463787D+00 -0.333681 -0.768329 Vib (Bot) 5 0.393489D+00 -0.405068 -0.932703 Vib (Bot) 6 0.341283D+00 -0.466886 -1.075044 Vib (Bot) 7 0.311902D+00 -0.505981 -1.165065 Vib (V=0) 0.512130D+01 0.709380 1.633408 Vib (V=0) 1 0.164198D+01 0.215369 0.495905 Vib (V=0) 2 0.137854D+01 0.139419 0.321024 Vib (V=0) 3 0.119502D+01 0.077375 0.178162 Vib (V=0) 4 0.118198D+01 0.072611 0.167192 Vib (V=0) 5 0.113627D+01 0.055480 0.127747 Vib (V=0) 6 0.110537D+01 0.043508 0.100181 Vib (V=0) 7 0.108931D+01 0.037150 0.085542 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.645493D+05 4.809891 11.075184 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035630 0.000016649 0.000000000 2 1 -0.000006664 -0.000005772 0.000000000 3 6 -0.000014227 -0.000001679 0.000025672 4 1 0.000001715 -0.000002416 -0.000006176 5 1 0.000008041 0.000005026 -0.000000298 6 6 -0.000014227 -0.000001679 -0.000025672 7 1 0.000008041 0.000005026 0.000000298 8 1 0.000001715 -0.000002416 0.000006176 9 6 -0.000035630 -0.000016649 0.000000000 10 1 0.000006664 0.000005772 0.000000000 11 6 0.000014227 0.000001679 0.000025672 12 1 -0.000001715 0.000002416 -0.000006176 13 1 -0.000008041 -0.000005026 -0.000000298 14 6 0.000014227 0.000001679 -0.000025672 15 1 -0.000008041 -0.000005026 0.000000298 16 1 -0.000001715 0.000002416 0.000006176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035630 RMS 0.000012293 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022895 RMS 0.000005599 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 --- -0.03987 0.00455 0.00759 0.00944 0.01135 Eigenvalues --- 0.01541 0.02426 0.02543 0.03863 0.04037 Eigenvalues --- 0.04295 0.04569 0.05224 0.05363 0.05466 Eigenvalues --- 0.05730 0.05792 0.05830 0.06041 0.07181 Eigenvalues --- 0.07378 0.07580 0.08836 0.10564 0.11485 Eigenvalues --- 0.13866 0.15140 0.15275 0.34244 0.34808 Eigenvalues --- 0.34954 0.35056 0.35138 0.35231 0.35275 Eigenvalues --- 0.35529 0.35583 0.35685 0.35882 0.41742 Eigenvalues --- 0.45075 0.47080 Eigenvectors required to have negative eigenvalues: R9 R6 R2 R11 R12 1 -0.56424 0.56424 -0.11338 -0.11338 0.11338 R3 D11 D42 D35 D4 1 0.11338 -0.10870 -0.10870 -0.10870 -0.10870 Angle between quadratic step and forces= 60.52 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002638 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.91D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06081 -0.00001 0.00000 -0.00004 -0.00004 2.06078 R2 2.65976 0.00002 0.00000 0.00004 0.00004 2.65980 R3 2.65976 0.00002 0.00000 0.00004 0.00004 2.65980 R4 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R5 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R6 3.71836 0.00001 0.00000 0.00012 0.00012 3.71849 R7 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R8 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R9 3.71836 0.00001 0.00000 0.00012 0.00012 3.71849 R10 2.06081 -0.00001 0.00000 -0.00004 -0.00004 2.06078 R11 2.65976 0.00002 0.00000 0.00004 0.00004 2.65980 R12 2.65976 0.00002 0.00000 0.00004 0.00004 2.65980 R13 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R14 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R15 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R16 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 A1 2.05313 0.00000 0.00000 0.00001 0.00001 2.05315 A2 2.05313 0.00000 0.00000 0.00001 0.00001 2.05315 A3 2.09359 0.00000 0.00000 0.00000 0.00000 2.09359 A4 2.06394 0.00000 0.00000 -0.00001 -0.00001 2.06393 A5 2.05888 0.00000 0.00000 0.00001 0.00001 2.05889 A6 1.80871 0.00000 0.00000 -0.00002 -0.00002 1.80869 A7 1.96341 0.00000 0.00000 0.00002 0.00002 1.96344 A8 1.78702 0.00000 0.00000 -0.00001 -0.00001 1.78701 A9 1.70604 0.00000 0.00000 0.00000 0.00000 1.70603 A10 2.05888 0.00000 0.00000 0.00001 0.00001 2.05889 A11 2.06394 0.00000 0.00000 -0.00001 -0.00001 2.06393 A12 1.80871 0.00000 0.00000 -0.00002 -0.00002 1.80869 A13 1.96341 0.00000 0.00000 0.00002 0.00002 1.96344 A14 1.70604 0.00000 0.00000 0.00000 0.00000 1.70603 A15 1.78702 0.00000 0.00000 -0.00001 -0.00001 1.78701 A16 2.05313 0.00000 0.00000 0.00001 0.00001 2.05315 A17 2.05313 0.00000 0.00000 0.00001 0.00001 2.05315 A18 2.09359 0.00000 0.00000 0.00000 0.00000 2.09359 A19 1.80871 0.00000 0.00000 -0.00002 -0.00002 1.80869 A20 1.78702 0.00000 0.00000 -0.00001 -0.00001 1.78701 A21 1.70604 0.00000 0.00000 0.00000 0.00000 1.70603 A22 2.06394 0.00000 0.00000 -0.00001 -0.00001 2.06393 A23 2.05888 0.00000 0.00000 0.00001 0.00001 2.05889 A24 1.96341 0.00000 0.00000 0.00002 0.00002 1.96344 A25 1.80871 0.00000 0.00000 -0.00002 -0.00002 1.80869 A26 1.70604 0.00000 0.00000 0.00000 0.00000 1.70603 A27 1.78702 0.00000 0.00000 -0.00001 -0.00001 1.78701 A28 2.05888 0.00000 0.00000 0.00001 0.00001 2.05889 A29 2.06394 0.00000 0.00000 -0.00001 -0.00001 2.06393 A30 1.96341 0.00000 0.00000 0.00002 0.00002 1.96344 D1 0.39476 0.00000 0.00000 -0.00006 -0.00006 0.39470 D2 2.85566 0.00000 0.00000 -0.00002 -0.00002 2.85564 D3 -1.56686 0.00000 0.00000 -0.00004 -0.00004 -1.56689 D4 3.09937 0.00000 0.00000 0.00001 0.00001 3.09938 D5 -0.72292 0.00000 0.00000 0.00005 0.00005 -0.72287 D6 1.13775 0.00000 0.00000 0.00004 0.00004 1.13779 D7 -2.85566 0.00000 0.00000 0.00002 0.00002 -2.85564 D8 -0.39476 0.00000 0.00000 0.00006 0.00006 -0.39470 D9 1.56686 0.00000 0.00000 0.00004 0.00004 1.56689 D10 0.72292 0.00000 0.00000 -0.00005 -0.00005 0.72287 D11 -3.09937 0.00000 0.00000 -0.00001 -0.00001 -3.09938 D12 -1.13775 0.00000 0.00000 -0.00004 -0.00004 -1.13779 D13 -0.94287 0.00000 0.00000 -0.00002 -0.00002 -0.94288 D14 -3.09842 0.00000 0.00000 0.00001 0.00001 -3.09842 D15 1.17475 0.00000 0.00000 -0.00002 -0.00002 1.17474 D16 -3.09842 0.00000 0.00000 0.00001 0.00001 -3.09842 D17 1.02920 0.00000 0.00000 0.00003 0.00003 1.02923 D18 -0.98081 0.00000 0.00000 0.00001 0.00001 -0.98080 D19 1.17475 0.00000 0.00000 -0.00002 -0.00002 1.17474 D20 -0.98081 0.00000 0.00000 0.00001 0.00001 -0.98080 D21 -2.99082 0.00000 0.00000 -0.00001 -0.00001 -2.99083 D22 0.94287 0.00000 0.00000 0.00002 0.00002 0.94288 D23 -1.17475 0.00000 0.00000 0.00002 0.00002 -1.17474 D24 3.09842 0.00000 0.00000 -0.00001 -0.00001 3.09842 D25 -1.17475 0.00000 0.00000 0.00002 0.00002 -1.17474 D26 2.99082 0.00000 0.00000 0.00001 0.00001 2.99083 D27 0.98081 0.00000 0.00000 -0.00001 -0.00001 0.98080 D28 3.09842 0.00000 0.00000 -0.00001 -0.00001 3.09842 D29 0.98081 0.00000 0.00000 -0.00001 -0.00001 0.98080 D30 -1.02920 0.00000 0.00000 -0.00003 -0.00003 -1.02923 D31 -1.56686 0.00000 0.00000 -0.00004 -0.00004 -1.56689 D32 0.39476 0.00000 0.00000 -0.00006 -0.00006 0.39470 D33 2.85566 0.00000 0.00000 -0.00002 -0.00002 2.85564 D34 1.13775 0.00000 0.00000 0.00004 0.00004 1.13779 D35 3.09937 0.00000 0.00000 0.00001 0.00001 3.09938 D36 -0.72292 0.00000 0.00000 0.00005 0.00005 -0.72287 D37 1.56686 0.00000 0.00000 0.00004 0.00004 1.56689 D38 -2.85566 0.00000 0.00000 0.00002 0.00002 -2.85564 D39 -0.39476 0.00000 0.00000 0.00006 0.00006 -0.39470 D40 -1.13775 0.00000 0.00000 -0.00004 -0.00004 -1.13779 D41 0.72292 0.00000 0.00000 -0.00005 -0.00005 0.72287 D42 -3.09937 0.00000 0.00000 -0.00001 -0.00001 -3.09938 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000082 0.001800 YES RMS Displacement 0.000026 0.001200 YES Predicted change in Energy=-3.931855D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4075 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4075 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0899 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0886 -DE/DX = 0.0 ! ! R6 R(3,11) 1.9677 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0886 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0899 -DE/DX = 0.0 ! ! R9 R(6,14) 1.9677 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0905 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4075 -DE/DX = 0.0 ! ! R12 R(9,14) 1.4075 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0899 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0886 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0886 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0899 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.6359 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.6359 -DE/DX = 0.0 ! ! A3 A(3,1,6) 119.9538 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.2552 -DE/DX = 0.0 ! ! A5 A(1,3,5) 117.9654 -DE/DX = 0.0 ! ! A6 A(1,3,11) 103.6313 -DE/DX = 0.0 ! ! A7 A(4,3,5) 112.4954 -DE/DX = 0.0 ! ! A8 A(4,3,11) 102.3885 -DE/DX = 0.0 ! ! A9 A(5,3,11) 97.7487 -DE/DX = 0.0 ! ! A10 A(1,6,7) 117.9654 -DE/DX = 0.0 ! ! A11 A(1,6,8) 118.2552 -DE/DX = 0.0 ! ! A12 A(1,6,14) 103.6313 -DE/DX = 0.0 ! ! A13 A(7,6,8) 112.4954 -DE/DX = 0.0 ! ! A14 A(7,6,14) 97.7487 -DE/DX = 0.0 ! ! A15 A(8,6,14) 102.3885 -DE/DX = 0.0 ! ! A16 A(10,9,11) 117.6359 -DE/DX = 0.0 ! ! A17 A(10,9,14) 117.6359 -DE/DX = 0.0 ! ! A18 A(11,9,14) 119.9538 -DE/DX = 0.0 ! ! A19 A(3,11,9) 103.6313 -DE/DX = 0.0 ! ! A20 A(3,11,12) 102.3885 -DE/DX = 0.0 ! ! A21 A(3,11,13) 97.7487 -DE/DX = 0.0 ! ! A22 A(9,11,12) 118.2552 -DE/DX = 0.0 ! ! A23 A(9,11,13) 117.9654 -DE/DX = 0.0 ! ! A24 A(12,11,13) 112.4954 -DE/DX = 0.0 ! ! A25 A(6,14,9) 103.6313 -DE/DX = 0.0 ! ! A26 A(6,14,15) 97.7487 -DE/DX = 0.0 ! ! A27 A(6,14,16) 102.3885 -DE/DX = 0.0 ! ! A28 A(9,14,15) 117.9654 -DE/DX = 0.0 ! ! A29 A(9,14,16) 118.2552 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.4954 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 22.6184 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 163.6173 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -89.7742 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.5809 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -41.4202 -DE/DX = 0.0 ! ! D6 D(6,1,3,11) 65.1883 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -163.6173 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -22.6184 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) 89.7742 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 41.4202 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -177.5809 -DE/DX = 0.0 ! ! D12 D(3,1,6,14) -65.1883 -DE/DX = 0.0 ! ! D13 D(1,3,11,9) -54.0222 -DE/DX = 0.0 ! ! D14 D(1,3,11,12) -177.5266 -DE/DX = 0.0 ! ! D15 D(1,3,11,13) 67.3083 -DE/DX = 0.0 ! ! D16 D(4,3,11,9) -177.5266 -DE/DX = 0.0 ! ! D17 D(4,3,11,12) 58.969 -DE/DX = 0.0 ! ! D18 D(4,3,11,13) -56.1961 -DE/DX = 0.0 ! ! D19 D(5,3,11,9) 67.3083 -DE/DX = 0.0 ! ! D20 D(5,3,11,12) -56.1961 -DE/DX = 0.0 ! ! D21 D(5,3,11,13) -171.3612 -DE/DX = 0.0 ! ! D22 D(1,6,14,9) 54.0222 -DE/DX = 0.0 ! ! D23 D(1,6,14,15) -67.3083 -DE/DX = 0.0 ! ! D24 D(1,6,14,16) 177.5266 -DE/DX = 0.0 ! ! D25 D(7,6,14,9) -67.3083 -DE/DX = 0.0 ! ! D26 D(7,6,14,15) 171.3612 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) 56.1961 -DE/DX = 0.0 ! ! D28 D(8,6,14,9) 177.5266 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) 56.1961 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) -58.969 -DE/DX = 0.0 ! ! D31 D(10,9,11,3) -89.7742 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 22.6184 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 163.6173 -DE/DX = 0.0 ! ! D34 D(14,9,11,3) 65.1883 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 177.5809 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -41.4202 -DE/DX = 0.0 ! ! D37 D(10,9,14,6) 89.7742 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -163.6173 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -22.6184 -DE/DX = 0.0 ! ! D40 D(11,9,14,6) -65.1883 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) 41.4202 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) -177.5809 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-280|Freq|RB3LYP|6-31G(d)|C6H10|DL2613|29-Oc t-2015|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d) Freq||chair_b3lyp||0,1|C,0.2589617182,1.4316087419,0.|H,1.27634989 47,1.824280035,0.|C,-0.2550370181,0.9502052842,1.2186314903|H,0.190376 134,1.3118538367,2.1452702644|H,-1.3319062034,0.813138794,1.2998717862 |C,-0.2550370181,0.9502052842,-1.2186314903|H,-1.3319062034,0.81313879 4,-1.2998717862|H,0.190376134,1.3118538367,-2.1452702644|C,-0.25896171 82,-1.4316087419,0.|H,-1.2763498947,-1.824280035,0.|C,0.2550370181,-0. 9502052842,1.2186314903|H,-0.190376134,-1.3118538367,2.1452702644|H,1. 3319062034,-0.813138794,1.2998717862|C,0.2550370181,-0.9502052842,-1.2 186314903|H,1.3319062034,-0.813138794,-1.2998717862|H,-0.190376134,-1. 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Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 29 15:05:41 2015.