Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5848. 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 20-Jan-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\chair(b)am.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # opt=(ts,modredundant,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------------- 1/5=1,11=1,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------- chair(b) -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.2755 1.44604 0. H -1.28101 1.82905 0. C 0.2755 1.06494 1.20793 H -0.19038 1.36219 2.12916 H 1.32816 0.86863 1.27488 C 0.2755 1.06494 -1.20793 H 1.32816 0.86863 -1.27488 H -0.19038 1.36219 -2.12916 C 0.2755 -1.44604 0. H 1.28101 -1.82905 0. C -0.2755 -1.06494 -1.20793 H 0.19038 -1.36219 -2.12916 H -1.32816 -0.86863 -1.27488 C -0.2755 -1.06494 1.20793 H -1.32816 -0.86863 1.27488 H 0.19038 -1.36219 2.12916 Add virtual bond connecting atoms C11 and C6 Dist= 4.16D+00. Add virtual bond connecting atoms C14 and C3 Dist= 4.16D+00. The following ModRedundant input section has been read: B 3 14 D B 6 11 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 estimate D2E/DX2 ! ! R2 R(1,3) 1.3813 estimate D2E/DX2 ! ! R3 R(1,6) 1.3813 estimate D2E/DX2 ! ! R4 R(3,4) 1.0743 estimate D2E/DX2 ! ! R5 R(3,5) 1.0729 estimate D2E/DX2 ! ! R6 R(3,14) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R7 R(6,7) 1.0729 estimate D2E/DX2 ! ! R8 R(6,8) 1.0743 estimate D2E/DX2 ! ! R9 R(6,11) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R10 R(9,10) 1.076 estimate D2E/DX2 ! ! R11 R(9,11) 1.3813 estimate D2E/DX2 ! ! R12 R(9,14) 1.3813 estimate D2E/DX2 ! ! R13 R(11,12) 1.0743 estimate D2E/DX2 ! ! R14 R(11,13) 1.0729 estimate D2E/DX2 ! ! R15 R(14,15) 1.0729 estimate D2E/DX2 ! ! R16 R(14,16) 1.0743 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.0987 estimate D2E/DX2 ! ! A2 A(2,1,6) 118.0987 estimate D2E/DX2 ! ! A3 A(3,1,6) 121.9716 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.0382 estimate D2E/DX2 ! ! A5 A(1,3,5) 119.7649 estimate D2E/DX2 ! ! A6 A(1,3,14) 99.625 estimate D2E/DX2 ! ! A7 A(4,3,5) 114.9989 estimate D2E/DX2 ! ! A8 A(4,3,14) 99.1641 estimate D2E/DX2 ! ! A9 A(5,3,14) 93.9333 estimate D2E/DX2 ! ! A10 A(1,6,7) 119.7649 estimate D2E/DX2 ! ! A11 A(1,6,8) 120.0382 estimate D2E/DX2 ! ! A12 A(1,6,11) 99.625 estimate D2E/DX2 ! ! A13 A(7,6,8) 114.9989 estimate D2E/DX2 ! ! A14 A(7,6,11) 93.9333 estimate D2E/DX2 ! ! A15 A(8,6,11) 99.1641 estimate D2E/DX2 ! ! A16 A(10,9,11) 118.0987 estimate D2E/DX2 ! ! A17 A(10,9,14) 118.0987 estimate D2E/DX2 ! ! A18 A(11,9,14) 121.9716 estimate D2E/DX2 ! ! A19 A(6,11,9) 99.625 estimate D2E/DX2 ! ! A20 A(6,11,12) 99.1641 estimate D2E/DX2 ! ! A21 A(6,11,13) 93.9333 estimate D2E/DX2 ! ! A22 A(9,11,12) 120.0382 estimate D2E/DX2 ! ! A23 A(9,11,13) 119.7649 estimate D2E/DX2 ! ! A24 A(12,11,13) 114.9989 estimate D2E/DX2 ! ! A25 A(3,14,9) 99.625 estimate D2E/DX2 ! ! A26 A(3,14,15) 93.9333 estimate D2E/DX2 ! ! A27 A(3,14,16) 99.1641 estimate D2E/DX2 ! ! A28 A(9,14,15) 119.7649 estimate D2E/DX2 ! ! A29 A(9,14,16) 120.0382 estimate D2E/DX2 ! ! A30 A(15,14,16) 114.9989 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -14.4419 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -167.7007 estimate D2E/DX2 ! ! D3 D(2,1,3,14) 92.0965 estimate D2E/DX2 ! ! D4 D(6,1,3,4) -178.7344 estimate D2E/DX2 ! ! D5 D(6,1,3,5) 28.0068 estimate D2E/DX2 ! ! D6 D(6,1,3,14) -72.196 estimate D2E/DX2 ! ! D7 D(2,1,6,7) 167.7007 estimate D2E/DX2 ! ! D8 D(2,1,6,8) 14.4419 estimate D2E/DX2 ! ! D9 D(2,1,6,11) -92.0965 estimate D2E/DX2 ! ! D10 D(3,1,6,7) -28.0068 estimate D2E/DX2 ! ! D11 D(3,1,6,8) 178.7344 estimate D2E/DX2 ! ! D12 D(3,1,6,11) 72.196 estimate D2E/DX2 ! ! D13 D(1,3,14,9) 55.0063 estimate D2E/DX2 ! ! D14 D(1,3,14,15) -66.0833 estimate D2E/DX2 ! ! D15 D(1,3,14,16) 177.8021 estimate D2E/DX2 ! ! D16 D(4,3,14,9) 177.8021 estimate D2E/DX2 ! ! D17 D(4,3,14,15) 56.7124 estimate D2E/DX2 ! ! D18 D(4,3,14,16) -59.4021 estimate D2E/DX2 ! ! D19 D(5,3,14,9) -66.0833 estimate D2E/DX2 ! ! D20 D(5,3,14,15) 172.827 estimate D2E/DX2 ! ! D21 D(5,3,14,16) 56.7124 estimate D2E/DX2 ! ! D22 D(1,6,11,9) -55.0063 estimate D2E/DX2 ! ! D23 D(1,6,11,12) -177.8021 estimate D2E/DX2 ! ! D24 D(1,6,11,13) 66.0833 estimate D2E/DX2 ! ! D25 D(7,6,11,9) 66.0833 estimate D2E/DX2 ! ! D26 D(7,6,11,12) -56.7124 estimate D2E/DX2 ! ! D27 D(7,6,11,13) -172.827 estimate D2E/DX2 ! ! D28 D(8,6,11,9) -177.8021 estimate D2E/DX2 ! ! D29 D(8,6,11,12) 59.4021 estimate D2E/DX2 ! ! D30 D(8,6,11,13) -56.7124 estimate D2E/DX2 ! ! D31 D(10,9,11,6) -92.0965 estimate D2E/DX2 ! ! D32 D(10,9,11,12) 14.4419 estimate D2E/DX2 ! ! D33 D(10,9,11,13) 167.7007 estimate D2E/DX2 ! ! D34 D(14,9,11,6) 72.196 estimate D2E/DX2 ! ! D35 D(14,9,11,12) 178.7344 estimate D2E/DX2 ! ! D36 D(14,9,11,13) -28.0068 estimate D2E/DX2 ! ! D37 D(10,9,14,3) 92.0965 estimate D2E/DX2 ! ! D38 D(10,9,14,15) -167.7007 estimate D2E/DX2 ! ! D39 D(10,9,14,16) -14.4419 estimate D2E/DX2 ! ! D40 D(11,9,14,3) -72.196 estimate D2E/DX2 ! ! D41 D(11,9,14,15) 28.0068 estimate D2E/DX2 ! ! D42 D(11,9,14,16) -178.7344 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.275503 1.446038 0.000000 2 1 0 -1.281007 1.829049 0.000000 3 6 0 0.275503 1.064941 1.207927 4 1 0 -0.190380 1.362190 2.129156 5 1 0 1.328162 0.868633 1.274885 6 6 0 0.275503 1.064941 -1.207927 7 1 0 1.328162 0.868633 -1.274885 8 1 0 -0.190380 1.362190 -2.129156 9 6 0 0.275503 -1.446038 0.000000 10 1 0 1.281007 -1.829049 0.000000 11 6 0 -0.275503 -1.064941 -1.207927 12 1 0 0.190380 -1.362190 -2.129156 13 1 0 -1.328162 -0.868633 -1.274885 14 6 0 -0.275503 -1.064941 1.207927 15 1 0 -1.328162 -0.868633 1.274885 16 1 0 0.190380 -1.362190 2.129156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075982 0.000000 3 C 1.381279 2.113214 0.000000 4 H 2.132505 2.437361 1.074274 0.000000 5 H 2.128490 3.058675 1.072899 1.810897 0.000000 6 C 1.381279 2.113214 2.415855 3.382532 2.703883 7 H 2.128490 3.058675 2.703883 3.759928 2.549769 8 H 2.132505 2.437361 3.382532 4.258311 3.759928 9 C 2.944098 3.626144 2.786414 3.554785 2.844490 10 H 3.626144 4.466049 3.293221 4.108806 2.984132 11 C 2.786414 3.293221 3.267469 4.127266 3.531969 12 H 3.554785 4.108806 4.127266 5.069559 4.225944 13 H 2.844490 2.984132 3.531969 4.225944 4.071299 14 C 2.786414 3.293221 2.200000 2.597473 2.512952 15 H 2.844490 2.984132 2.512952 2.645921 3.173980 16 H 3.554785 4.108806 2.597473 2.750858 2.645921 6 7 8 9 10 6 C 0.000000 7 H 1.072899 0.000000 8 H 1.074274 1.810897 0.000000 9 C 2.786414 2.844490 3.554785 0.000000 10 H 3.293221 2.984132 4.108806 1.075982 0.000000 11 C 2.200000 2.512952 2.597473 1.381279 2.113214 12 H 2.597473 2.645921 2.750858 2.132505 2.437361 13 H 2.512952 3.173980 2.645921 2.128490 3.058675 14 C 3.267469 3.531969 4.127266 1.381279 2.113214 15 H 3.531969 4.071299 4.225944 2.128490 3.058675 16 H 4.127266 4.225944 5.069559 2.132505 2.437361 11 12 13 14 15 11 C 0.000000 12 H 1.074274 0.000000 13 H 1.072899 1.810897 0.000000 14 C 2.415855 3.382532 2.703883 0.000000 15 H 2.703883 3.759928 2.549769 1.072899 0.000000 16 H 3.382532 4.258311 3.759928 1.074274 1.810897 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 -0.275503 1.446038 0.000000 2 1 0 -1.281007 1.829049 0.000000 3 6 0 0.275503 1.064941 1.207927 4 1 0 -0.190380 1.362190 2.129156 5 1 0 1.328162 0.868633 1.274885 6 6 0 0.275503 1.064941 -1.207927 7 1 0 1.328162 0.868633 -1.274885 8 1 0 -0.190380 1.362190 -2.129156 9 6 0 0.275503 -1.446038 0.000000 10 1 0 1.281007 -1.829049 0.000000 11 6 0 -0.275503 -1.064941 -1.207927 12 1 0 0.190380 -1.362190 -2.129156 13 1 0 -1.328162 -0.868633 -1.274885 14 6 0 -0.275503 -1.064941 1.207927 15 1 0 -1.328162 -0.868633 1.274885 16 1 0 0.190380 -1.362190 2.129156 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5618361 3.6643828 2.3304443 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7293603982 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.29D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (AG) (BU) (AG) (AU) (BU) Virtual (BG) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (AG) (AU) (BG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (BG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (AG) (BU) (AU) (BG) (AG) (AG) (BU) (BG) (AU) (BU) (AG) (AU) (BU) (BG) (BG) (AG) (AU) (BU) (AG) (AU) (BU) (AG) (BU) (BG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.615185233 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0022 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (BU) (AG) (AG) (BU) (AU) Virtual (BG) (AG) (BU) (AG) (AU) (BU) (BU) (AG) (BG) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (BG) (AU) (BU) (BG) (AG) (BU) (AG) (AU) (AG) (BU) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (BG) (AG) (AU) (BU) (AG) (AU) (BU) (AG) (BU) (BG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17053 -11.16987 -11.16962 -11.16937 -11.15288 Alpha occ. eigenvalues -- -11.15286 -1.08960 -1.03947 -0.94006 -0.87944 Alpha occ. eigenvalues -- -0.75810 -0.74723 -0.65313 -0.63692 -0.60335 Alpha occ. eigenvalues -- -0.57885 -0.52961 -0.51244 -0.50419 -0.49622 Alpha occ. eigenvalues -- -0.47976 -0.30272 -0.30059 Alpha virt. eigenvalues -- 0.15807 0.16897 0.28181 0.28801 0.31317 Alpha virt. eigenvalues -- 0.31962 0.32718 0.32985 0.37699 0.38174 Alpha virt. eigenvalues -- 0.38743 0.38748 0.41750 0.53953 0.53996 Alpha virt. eigenvalues -- 0.58242 0.58631 0.87537 0.88081 0.88569 Alpha virt. eigenvalues -- 0.93208 0.98202 0.99649 1.06226 1.07158 Alpha virt. eigenvalues -- 1.07230 1.08352 1.11644 1.13227 1.18321 Alpha virt. eigenvalues -- 1.24308 1.30018 1.30322 1.31636 1.33879 Alpha virt. eigenvalues -- 1.34737 1.38111 1.40398 1.41088 1.43299 Alpha virt. eigenvalues -- 1.46204 1.51058 1.60773 1.64797 1.65651 Alpha virt. eigenvalues -- 1.75772 1.86352 1.97291 2.23381 2.26191 Alpha virt. eigenvalues -- 2.66246 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.272794 0.405891 0.441318 -0.046103 -0.051677 0.441318 2 H 0.405891 0.464243 -0.040907 -0.002140 0.002196 -0.040907 3 C 0.441318 -0.040907 5.304162 0.389713 0.397103 -0.106043 4 H -0.046103 -0.002140 0.389713 0.470930 -0.023620 0.003065 5 H -0.051677 0.002196 0.397103 -0.023620 0.469735 0.000585 6 C 0.441318 -0.040907 -0.106043 0.003065 0.000585 5.304162 7 H -0.051677 0.002196 0.000585 -0.000016 0.001814 0.397103 8 H -0.046103 -0.002140 0.003065 -0.000058 -0.000016 0.389713 9 C -0.038524 0.000027 -0.036319 0.000512 -0.003739 -0.036319 10 H 0.000027 0.000003 0.000132 -0.000007 0.000267 0.000132 11 C -0.036319 0.000132 -0.016857 0.000124 0.000322 0.096395 12 H 0.000512 -0.000007 0.000124 0.000000 -0.000005 -0.006579 13 H -0.003739 0.000267 0.000322 -0.000005 0.000002 -0.011844 14 C -0.036319 0.000132 0.096395 -0.006579 -0.011844 -0.016857 15 H -0.003739 0.000267 -0.011844 -0.000245 0.000523 0.000322 16 H 0.000512 -0.000007 -0.006579 -0.000047 -0.000245 0.000124 7 8 9 10 11 12 1 C -0.051677 -0.046103 -0.038524 0.000027 -0.036319 0.000512 2 H 0.002196 -0.002140 0.000027 0.000003 0.000132 -0.000007 3 C 0.000585 0.003065 -0.036319 0.000132 -0.016857 0.000124 4 H -0.000016 -0.000058 0.000512 -0.000007 0.000124 0.000000 5 H 0.001814 -0.000016 -0.003739 0.000267 0.000322 -0.000005 6 C 0.397103 0.389713 -0.036319 0.000132 0.096395 -0.006579 7 H 0.469735 -0.023620 -0.003739 0.000267 -0.011844 -0.000245 8 H -0.023620 0.470930 0.000512 -0.000007 -0.006579 -0.000047 9 C -0.003739 0.000512 5.272794 0.405891 0.441318 -0.046103 10 H 0.000267 -0.000007 0.405891 0.464243 -0.040907 -0.002140 11 C -0.011844 -0.006579 0.441318 -0.040907 5.304162 0.389713 12 H -0.000245 -0.000047 -0.046103 -0.002140 0.389713 0.470930 13 H 0.000523 -0.000245 -0.051677 0.002196 0.397103 -0.023620 14 C 0.000322 0.000124 0.441318 -0.040907 -0.106043 0.003065 15 H 0.000002 -0.000005 -0.051677 0.002196 0.000585 -0.000016 16 H -0.000005 0.000000 -0.046103 -0.002140 0.003065 -0.000058 13 14 15 16 1 C -0.003739 -0.036319 -0.003739 0.000512 2 H 0.000267 0.000132 0.000267 -0.000007 3 C 0.000322 0.096395 -0.011844 -0.006579 4 H -0.000005 -0.006579 -0.000245 -0.000047 5 H 0.000002 -0.011844 0.000523 -0.000245 6 C -0.011844 -0.016857 0.000322 0.000124 7 H 0.000523 0.000322 0.000002 -0.000005 8 H -0.000245 0.000124 -0.000005 0.000000 9 C -0.051677 0.441318 -0.051677 -0.046103 10 H 0.002196 -0.040907 0.002196 -0.002140 11 C 0.397103 -0.106043 0.000585 0.003065 12 H -0.023620 0.003065 -0.000016 -0.000058 13 H 0.469735 0.000585 0.001814 -0.000016 14 C 0.000585 5.304162 0.397103 0.389713 15 H 0.001814 0.397103 0.469735 -0.023620 16 H -0.000016 0.389713 -0.023620 0.470930 Mulliken charges: 1 1 C -0.248171 2 H 0.210755 3 C -0.414370 4 H 0.214479 5 H 0.218599 6 C -0.414370 7 H 0.218599 8 H 0.214479 9 C -0.248171 10 H 0.210755 11 C -0.414370 12 H 0.214479 13 H 0.218599 14 C -0.414370 15 H 0.218599 16 H 0.214479 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037416 3 C 0.018708 6 C 0.018708 9 C -0.037416 11 C 0.018708 14 C 0.018708 Electronic spatial extent (au): = 594.5962 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= -36.6875 YY= -43.8996 ZZ= -35.6212 XY= -2.0506 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0486 YY= -5.1635 ZZ= 3.1149 XY= -2.0506 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= -87.4381 YYYY= -440.5861 ZZZZ= -307.7301 XXXY= -5.6551 XXXZ= 0.0000 YYYX= -17.7179 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -79.2134 XXZZ= -68.9498 YYZZ= -116.2042 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -5.0980 N-N= 2.277293603982D+02 E-N=-9.937318483397D+02 KE= 2.311163519085D+02 Symmetry AG KE= 7.469764577545D+01 Symmetry BG KE= 3.950965106773D+01 Symmetry AU KE= 4.126241628709D+01 Symmetry BU KE= 7.564663877819D+01 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 -0.000027797 0.000002076 0.000000000 2 1 0.000005295 0.000036129 0.000000000 3 6 -0.002858054 -0.010915973 0.000028649 4 1 0.000001254 -0.000009061 -0.000014237 5 1 0.000007985 -0.000015950 0.000004339 6 6 -0.002858054 -0.010915973 -0.000028649 7 1 0.000007985 -0.000015950 -0.000004339 8 1 0.000001254 -0.000009061 0.000014237 9 6 0.000027797 -0.000002076 0.000000000 10 1 -0.000005295 -0.000036129 0.000000000 11 6 0.002858054 0.010915973 -0.000028649 12 1 -0.000001254 0.000009061 0.000014237 13 1 -0.000007985 0.000015950 -0.000004339 14 6 0.002858054 0.010915973 0.000028649 15 1 -0.000007985 0.000015950 0.000004339 16 1 -0.000001254 0.000009061 -0.000014237 ------------------------------------------------------------------- Cartesian Forces: Max 0.010915973 RMS 0.003257420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011290099 RMS 0.001702087 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071901 RMS(Int)= 0.00014020 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.275604 1.445410 0.000031 2 1 0 -1.281091 1.828466 0.000079 3 6 0 0.275189 1.063750 1.207888 4 1 0 -0.190787 1.360721 2.129159 5 1 0 1.327838 0.867394 1.274865 6 6 0 0.275580 1.064826 -1.207966 7 1 0 1.328231 0.868472 -1.274904 8 1 0 -0.190183 1.362394 -2.129152 9 6 0 0.275604 -1.445410 0.000031 10 1 0 1.281091 -1.828466 0.000079 11 6 0 -0.275580 -1.064826 -1.207966 12 1 0 0.190183 -1.362394 -2.129152 13 1 0 -1.328231 -0.868472 -1.274904 14 6 0 -0.275189 -1.063750 1.207888 15 1 0 -1.327838 -0.867394 1.274865 16 1 0 0.190787 -1.360721 2.129159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075982 0.000000 3 C 1.381288 2.113197 0.000000 4 H 2.132498 2.437320 1.074274 0.000000 5 H 2.128457 3.058635 1.072899 1.810915 0.000000 6 C 1.381269 2.113231 2.415855 3.382522 2.703826 7 H 2.128522 3.058715 2.703940 3.759970 2.549770 8 H 2.132513 2.437402 3.382543 4.258311 3.759886 9 C 2.942902 3.625129 2.784745 3.553179 2.842792 10 H 3.625129 4.465190 3.291740 4.107349 2.982436 11 C 2.785775 3.292653 3.266578 4.126363 3.531130 12 H 3.554454 4.108511 4.126650 5.068896 4.225346 13 H 2.843860 2.983501 3.531105 4.225012 4.070536 14 C 2.784745 3.291740 2.197537 2.594980 2.510678 15 H 2.842792 2.982436 2.510678 2.643332 3.172083 16 H 3.553179 4.107349 2.594980 2.748063 2.643332 6 7 8 9 10 6 C 0.000000 7 H 1.072899 0.000000 8 H 1.074274 1.810878 0.000000 9 C 2.785775 2.843860 3.554454 0.000000 10 H 3.292653 2.983501 4.108511 1.075982 0.000000 11 C 2.199817 2.512834 2.597552 1.381269 2.113231 12 H 2.597552 2.646065 2.751208 2.132513 2.437402 13 H 2.512834 3.173920 2.646065 2.128522 3.058715 14 C 3.266578 3.531105 4.126650 1.381288 2.113197 15 H 3.531130 4.070536 4.225346 2.128457 3.058635 16 H 4.126363 4.225012 5.068896 2.132498 2.437320 11 12 13 14 15 11 C 0.000000 12 H 1.074274 0.000000 13 H 1.072899 1.810878 0.000000 14 C 2.415855 3.382543 2.703940 0.000000 15 H 2.703826 3.759886 2.549770 1.072899 0.000000 16 H 3.382522 4.258311 3.759970 1.074274 1.810915 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Omega: Change in point group or standard orientation. Old FWG=C02H [SGH(C2H2),X(C4H8)] New FWG=C02 [X(C6H10)] Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.275365 1.445456 0.000041 2 1 0 -1.280789 1.828677 0.000089 3 6 0 0.275365 1.063704 1.207898 4 1 0 -0.190562 1.360753 2.129169 5 1 0 1.327982 0.867175 1.274875 6 6 0 0.275756 1.064781 -1.207956 7 1 0 1.328375 0.868253 -1.274894 8 1 0 -0.189958 1.362425 -2.129142 9 6 0 0.275365 -1.445456 0.000041 10 1 0 1.280789 -1.828677 0.000089 11 6 0 -0.275756 -1.064781 -1.207956 12 1 0 0.189958 -1.362425 -2.129142 13 1 0 -1.328375 -0.868253 -1.274894 14 6 0 -0.275365 -1.063704 1.207898 15 1 0 -1.327982 -0.867175 1.274875 16 1 0 0.190562 -1.360753 2.129169 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5619014 3.6678124 2.3318141 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7687534676 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.75D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\chair(b)am.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000070 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.615241489 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0022 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 -0.000019212 0.000134793 -0.000277658 2 1 0.000003639 0.000033435 -0.000008075 3 6 -0.002799812 -0.011106740 0.000156810 4 1 0.000021851 0.000033477 -0.000013051 5 1 0.000028085 0.000066877 0.000016405 6 6 -0.002895340 -0.010715144 0.000111589 7 1 0.000001574 -0.000030478 -0.000000256 8 1 -0.000011502 -0.000024851 0.000014237 9 6 0.000019212 -0.000134793 -0.000277658 10 1 -0.000003639 -0.000033435 -0.000008075 11 6 0.002895340 0.010715144 0.000111589 12 1 0.000011502 0.000024851 0.000014237 13 1 -0.000001574 0.000030478 -0.000000256 14 6 0.002799812 0.011106740 0.000156810 15 1 -0.000028085 -0.000066877 0.000016405 16 1 -0.000021851 -0.000033477 -0.000013051 ------------------------------------------------------------------- Cartesian Forces: Max 0.011106740 RMS 0.003256653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011212109 RMS 0.001684507 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071901 RMS(Int)= 0.00014020 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.275604 1.445410 -0.000031 2 1 0 -1.281091 1.828466 -0.000079 3 6 0 0.275580 1.064826 1.207966 4 1 0 -0.190183 1.362394 2.129152 5 1 0 1.328231 0.868472 1.274904 6 6 0 0.275189 1.063750 -1.207888 7 1 0 1.327838 0.867394 -1.274865 8 1 0 -0.190787 1.360721 -2.129159 9 6 0 0.275604 -1.445410 -0.000031 10 1 0 1.281091 -1.828466 -0.000079 11 6 0 -0.275189 -1.063750 -1.207888 12 1 0 0.190787 -1.360721 -2.129159 13 1 0 -1.327838 -0.867394 -1.274865 14 6 0 -0.275580 -1.064826 1.207966 15 1 0 -1.328231 -0.868472 1.274904 16 1 0 0.190183 -1.362394 2.129152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075982 0.000000 3 C 1.381269 2.113231 0.000000 4 H 2.132513 2.437402 1.074274 0.000000 5 H 2.128522 3.058715 1.072899 1.810878 0.000000 6 C 1.381288 2.113197 2.415855 3.382543 2.703940 7 H 2.128457 3.058635 2.703826 3.759886 2.549770 8 H 2.132498 2.437320 3.382522 4.258311 3.759970 9 C 2.942902 3.625129 2.785775 3.554454 2.843860 10 H 3.625129 4.465190 3.292653 4.108511 2.983501 11 C 2.784745 3.291740 3.266578 4.126650 3.531105 12 H 3.553179 4.107349 4.126363 5.068896 4.225012 13 H 2.842792 2.982436 3.531130 4.225346 4.070536 14 C 2.785775 3.292653 2.199817 2.597552 2.512834 15 H 2.843860 2.983501 2.512834 2.646065 3.173920 16 H 3.554454 4.108511 2.597552 2.751208 2.646065 6 7 8 9 10 6 C 0.000000 7 H 1.072899 0.000000 8 H 1.074274 1.810915 0.000000 9 C 2.784745 2.842792 3.553179 0.000000 10 H 3.291740 2.982436 4.107349 1.075982 0.000000 11 C 2.197537 2.510678 2.594980 1.381288 2.113197 12 H 2.594980 2.643332 2.748063 2.132498 2.437320 13 H 2.510678 3.172083 2.643332 2.128457 3.058635 14 C 3.266578 3.531130 4.126363 1.381269 2.113231 15 H 3.531105 4.070536 4.225012 2.128522 3.058715 16 H 4.126650 4.225346 5.068896 2.132513 2.437402 11 12 13 14 15 11 C 0.000000 12 H 1.074274 0.000000 13 H 1.072899 1.810915 0.000000 14 C 2.415855 3.382522 2.703826 0.000000 15 H 2.703940 3.759970 2.549770 1.072899 0.000000 16 H 3.382543 4.258311 3.759886 1.074274 1.810878 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.275365 1.445456 -0.000041 2 1 0 -1.280789 1.828677 -0.000089 3 6 0 0.275756 1.064781 1.207956 4 1 0 -0.189958 1.362425 2.129142 5 1 0 1.328375 0.868253 1.274894 6 6 0 0.275365 1.063704 -1.207898 7 1 0 1.327982 0.867175 -1.274875 8 1 0 -0.190562 1.360753 -2.129169 9 6 0 0.275365 -1.445456 -0.000041 10 1 0 1.280789 -1.828677 -0.000089 11 6 0 -0.275365 -1.063704 -1.207898 12 1 0 0.190562 -1.360753 -2.129169 13 1 0 -1.327982 -0.867175 -1.274875 14 6 0 -0.275756 -1.064781 1.207956 15 1 0 -1.328375 -0.868253 1.274894 16 1 0 0.189958 -1.362425 2.129142 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5619014 3.6678124 2.3318141 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7687534676 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.75D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\chair(b)am.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 (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.615241489 A.U. after 8 cycles NFock= 8 Conv=0.98D-08 -V/T= 2.0022 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 -0.000019215 0.000134795 0.000277655 2 1 0.000003644 0.000033433 0.000008075 3 6 -0.002895342 -0.010715143 -0.000111595 4 1 -0.000011502 -0.000024851 -0.000014234 5 1 0.000001574 -0.000030475 0.000000258 6 6 -0.002799813 -0.011106733 -0.000156801 7 1 0.000028086 0.000066873 -0.000016407 8 1 0.000021852 0.000033479 0.000013049 9 6 0.000019215 -0.000134795 0.000277655 10 1 -0.000003644 -0.000033433 0.000008075 11 6 0.002799813 0.011106733 -0.000156801 12 1 -0.000021852 -0.000033479 0.000013049 13 1 -0.000028086 -0.000066873 -0.000016407 14 6 0.002895342 0.010715143 -0.000111595 15 1 -0.000001574 0.000030475 0.000000258 16 1 0.000011502 0.000024851 -0.000014234 ------------------------------------------------------------------- Cartesian Forces: Max 0.011106733 RMS 0.003256652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011212104 RMS 0.001684506 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 -- first step. ITU= 0 Eigenvalues --- -0.04994 0.00791 0.01524 0.01791 0.02378 Eigenvalues --- 0.02415 0.03567 0.04673 0.06020 0.06104 Eigenvalues --- 0.06214 0.06349 0.06738 0.07184 0.07292 Eigenvalues --- 0.07920 0.07991 0.07995 0.08308 0.08367 Eigenvalues --- 0.08960 0.09374 0.11169 0.13941 0.15170 Eigenvalues --- 0.15472 0.16911 0.22055 0.36484 0.36484 Eigenvalues --- 0.36695 0.36695 0.36695 0.36696 0.36866 Eigenvalues --- 0.36866 0.36866 0.36868 0.44555 0.48161 Eigenvalues --- 0.48869 0.48888 Eigenvectors required to have negative eigenvalues: R9 R6 A6 A25 A19 1 -0.62215 0.60967 -0.11283 -0.11283 0.11106 A12 R12 R2 R11 R3 1 0.11106 -0.09013 -0.09013 0.08971 0.08971 RFO step: Lambda0=3.968135985D-07 Lambda=-6.93027750D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.675 Iteration 1 RMS(Cart)= 0.03285116 RMS(Int)= 0.00120131 Iteration 2 RMS(Cart)= 0.00159691 RMS(Int)= 0.00018824 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00018824 ClnCor: largest displacement from symmetrization is 2.13D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03331 0.00001 0.00000 0.00015 0.00015 2.03346 R2 2.61024 0.00003 0.00000 0.00205 0.00206 2.61230 R3 2.61024 0.00003 0.00000 0.00334 0.00333 2.61357 R4 2.03008 -0.00002 0.00000 0.00054 0.00054 2.03062 R5 2.02748 0.00001 0.00000 0.00016 0.00016 2.02764 R6 4.15740 -0.01129 0.00000 -0.21006 -0.21006 3.94734 R7 2.02748 0.00001 0.00000 0.00021 0.00021 2.02769 R8 2.03008 -0.00002 0.00000 0.00055 0.00055 2.03064 R9 4.15740 -0.01129 0.00000 -0.20441 -0.20441 3.95298 R10 2.03331 0.00001 0.00000 0.00015 0.00015 2.03346 R11 2.61024 0.00003 0.00000 0.00334 0.00333 2.61357 R12 2.61024 0.00003 0.00000 0.00205 0.00206 2.61230 R13 2.03008 -0.00002 0.00000 0.00055 0.00055 2.03064 R14 2.02748 0.00001 0.00000 0.00021 0.00021 2.02769 R15 2.02748 0.00001 0.00000 0.00016 0.00016 2.02764 R16 2.03008 -0.00002 0.00000 0.00054 0.00054 2.03062 A1 2.06121 0.00001 0.00000 0.00278 0.00272 2.06393 A2 2.06121 0.00001 0.00000 0.00294 0.00288 2.06409 A3 2.12881 -0.00001 0.00000 -0.01489 -0.01546 2.11334 A4 2.09506 -0.00001 0.00000 -0.00754 -0.00779 2.08727 A5 2.09029 0.00001 0.00000 -0.00562 -0.00619 2.08410 A6 1.73878 0.00001 0.00000 0.01966 0.01988 1.75867 A7 2.00711 0.00000 0.00000 -0.00626 -0.00654 2.00057 A8 1.73074 0.00001 0.00000 0.00781 0.00775 1.73849 A9 1.63944 -0.00003 0.00000 0.01562 0.01564 1.65508 A10 2.09029 0.00001 0.00000 -0.00622 -0.00679 2.08350 A11 2.09506 -0.00001 0.00000 -0.00728 -0.00753 2.08753 A12 1.73878 0.00001 0.00000 0.01872 0.01893 1.75771 A13 2.00711 0.00000 0.00000 -0.00650 -0.00682 2.00029 A14 1.63944 -0.00003 0.00000 0.01697 0.01699 1.65643 A15 1.73074 0.00001 0.00000 0.00873 0.00868 1.73942 A16 2.06121 0.00001 0.00000 0.00294 0.00288 2.06409 A17 2.06121 0.00001 0.00000 0.00278 0.00272 2.06393 A18 2.12881 -0.00001 0.00000 -0.01489 -0.01546 2.11334 A19 1.73878 0.00001 0.00000 0.01872 0.01893 1.75771 A20 1.73074 0.00001 0.00000 0.00873 0.00868 1.73942 A21 1.63944 -0.00003 0.00000 0.01697 0.01699 1.65643 A22 2.09506 -0.00001 0.00000 -0.00728 -0.00753 2.08753 A23 2.09029 0.00001 0.00000 -0.00622 -0.00679 2.08350 A24 2.00711 0.00000 0.00000 -0.00650 -0.00682 2.00029 A25 1.73878 0.00001 0.00000 0.01966 0.01988 1.75867 A26 1.63944 -0.00003 0.00000 0.01562 0.01564 1.65508 A27 1.73074 0.00001 0.00000 0.00781 0.00775 1.73849 A28 2.09029 0.00001 0.00000 -0.00562 -0.00619 2.08410 A29 2.09506 -0.00001 0.00000 -0.00754 -0.00779 2.08727 A30 2.00711 0.00000 0.00000 -0.00626 -0.00654 2.00057 D1 -0.25206 0.00001 0.00000 -0.02637 -0.02629 -0.27835 D2 -2.92693 0.00000 0.00000 0.02226 0.02220 -2.90472 D3 1.60739 0.00002 0.00000 -0.00673 -0.00674 1.60065 D4 -3.11950 0.00001 0.00000 0.01156 0.01155 -3.10796 D5 0.48881 0.00000 0.00000 0.06019 0.06004 0.54885 D6 -1.26006 0.00002 0.00000 0.03120 0.03110 -1.22896 D7 2.92693 0.00000 0.00000 -0.02418 -0.02411 2.90282 D8 0.25206 -0.00001 0.00000 0.02589 0.02581 0.27787 D9 -1.60739 -0.00002 0.00000 0.00566 0.00567 -1.60172 D10 -0.48881 0.00000 0.00000 -0.06213 -0.06197 -0.55078 D11 3.11950 -0.00001 0.00000 -0.01206 -0.01205 3.10745 D12 1.26006 -0.00002 0.00000 -0.03229 -0.03220 1.22786 D13 0.96004 0.00000 0.00000 0.00426 0.00414 0.96418 D14 -1.15337 0.00000 0.00000 0.00273 0.00259 -1.15078 D15 3.10323 0.00000 0.00000 0.00459 0.00455 3.10779 D16 3.10323 0.00000 0.00000 0.00459 0.00455 3.10779 D17 0.98982 0.00000 0.00000 0.00306 0.00301 0.99283 D18 -1.03676 0.00000 0.00000 0.00491 0.00497 -1.03179 D19 -1.15337 0.00000 0.00000 0.00273 0.00259 -1.15078 D20 3.01640 0.00000 0.00000 0.00120 0.00105 3.01745 D21 0.98982 0.00000 0.00000 0.00306 0.00301 0.99283 D22 -0.96004 0.00000 0.00000 -0.00246 -0.00232 -0.96236 D23 -3.10323 0.00000 0.00000 -0.00306 -0.00301 -3.10625 D24 1.15337 0.00000 0.00000 -0.00137 -0.00124 1.15214 D25 1.15337 0.00000 0.00000 -0.00137 -0.00124 1.15214 D26 -0.98982 0.00000 0.00000 -0.00197 -0.00193 -0.99175 D27 -3.01640 0.00000 0.00000 -0.00028 -0.00015 -3.01655 D28 -3.10323 0.00000 0.00000 -0.00306 -0.00301 -3.10625 D29 1.03676 0.00000 0.00000 -0.00367 -0.00371 1.03305 D30 -0.98982 0.00000 0.00000 -0.00197 -0.00193 -0.99175 D31 -1.60739 -0.00002 0.00000 0.00566 0.00567 -1.60172 D32 0.25206 -0.00001 0.00000 0.02589 0.02581 0.27787 D33 2.92693 0.00000 0.00000 -0.02418 -0.02411 2.90282 D34 1.26006 -0.00002 0.00000 -0.03229 -0.03220 1.22786 D35 3.11950 -0.00001 0.00000 -0.01206 -0.01205 3.10745 D36 -0.48881 0.00000 0.00000 -0.06213 -0.06197 -0.55078 D37 1.60739 0.00002 0.00000 -0.00673 -0.00674 1.60065 D38 -2.92693 0.00000 0.00000 0.02226 0.02220 -2.90472 D39 -0.25206 0.00001 0.00000 -0.02637 -0.02629 -0.27835 D40 -1.26006 0.00002 0.00000 0.03120 0.03110 -1.22896 D41 0.48881 0.00000 0.00000 0.06019 0.06004 0.54885 D42 -3.11950 0.00001 0.00000 0.01156 0.01155 -3.10796 Item Value Threshold Converged? Maximum Force 0.011290 0.000450 NO RMS Force 0.001702 0.000300 NO Maximum Displacement 0.102465 0.001800 NO RMS Displacement 0.034325 0.001200 NO Predicted change in Energy=-3.484765D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.281072 1.419227 0.000449 2 1 0 -1.284613 1.807574 0.000994 3 6 0 0.263182 1.010718 1.203714 4 1 0 -0.197415 1.315987 2.125310 5 1 0 1.318623 0.829232 1.270036 6 6 0 0.263037 1.012299 -1.204194 7 1 0 1.318813 0.832791 -1.270989 8 1 0 -0.197959 1.318410 -2.125320 9 6 0 0.281072 -1.419227 0.000449 10 1 0 1.284613 -1.807574 0.000994 11 6 0 -0.263037 -1.012299 -1.204194 12 1 0 0.197959 -1.318410 -2.125320 13 1 0 -1.318813 -0.832791 -1.270989 14 6 0 -0.263182 -1.010718 1.203714 15 1 0 -1.318623 -0.829232 1.270036 16 1 0 0.197415 -1.315987 2.125310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076061 0.000000 3 C 1.382367 2.115935 0.000000 4 H 2.129012 2.436467 1.074559 0.000000 5 H 2.125787 3.056870 1.072982 1.807428 0.000000 6 C 1.383043 2.116639 2.407908 3.374883 2.696218 7 H 2.126051 3.057118 2.696325 3.750636 2.541028 8 H 2.129781 2.437481 3.374877 4.250631 3.750701 9 C 2.893584 3.586588 2.711605 3.496481 2.782792 10 H 3.586588 4.435111 3.229957 4.057802 2.926494 11 C 2.713634 3.232302 3.188656 4.063350 3.466222 12 H 3.499003 4.060912 4.063442 5.016396 4.170935 13 H 2.786584 2.930979 3.467765 4.172485 4.021840 14 C 2.711605 3.229957 2.088843 2.503442 2.427328 15 H 2.782792 2.926494 2.427328 2.567209 3.115375 16 H 3.496481 4.057802 2.503442 2.661425 2.567209 6 7 8 9 10 6 C 0.000000 7 H 1.073009 0.000000 8 H 1.074567 1.807292 0.000000 9 C 2.713634 2.786584 3.499003 0.000000 10 H 3.232302 2.930979 4.060912 1.076061 0.000000 11 C 2.091829 2.431269 2.506973 1.383043 2.116639 12 H 2.506973 2.571743 2.666377 2.129781 2.437481 13 H 2.431269 3.119493 2.571743 2.126051 3.057118 14 C 3.188656 3.467765 4.063442 1.382367 2.115935 15 H 3.466222 4.021840 4.170935 2.125787 3.056870 16 H 4.063350 4.172485 5.016396 2.129012 2.436467 11 12 13 14 15 11 C 0.000000 12 H 1.074567 0.000000 13 H 1.073009 1.807292 0.000000 14 C 2.407908 3.374877 2.696325 0.000000 15 H 2.696218 3.750701 2.541028 1.072982 0.000000 16 H 3.374883 4.250631 3.750636 1.074559 1.807428 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.149851 1.439011 0.000456 2 1 0 -1.113588 1.917674 0.001001 3 6 0 0.354683 0.982352 1.203721 4 1 0 -0.076006 1.328540 2.125316 5 1 0 1.389055 0.704923 1.270043 6 6 0 0.354683 0.983940 -1.204187 7 1 0 1.389571 0.708450 -1.270982 8 1 0 -0.076325 1.331002 -2.125314 9 6 0 0.149851 -1.439011 0.000456 10 1 0 1.113588 -1.917674 0.001001 11 6 0 -0.354683 -0.983940 -1.204187 12 1 0 0.076325 -1.331002 -2.125314 13 1 0 -1.389571 -0.708450 -1.270982 14 6 0 -0.354683 -0.982352 1.203721 15 1 0 -1.389055 -0.704923 1.270043 16 1 0 0.076006 -1.328540 2.125316 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5956200 3.9016523 2.4280096 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6008633332 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.69D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\chair(b)am.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998986 0.000000 0.000000 0.045021 Ang= 5.16 deg. Initial guess orbital symmetries: Occupied (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618533412 A.U. after 12 cycles NFock= 12 Conv=0.20D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000718952 0.002941917 -0.000695029 2 1 0.000097477 -0.000106414 -0.000026921 3 6 -0.000973319 -0.006490841 0.001960493 4 1 0.000280439 0.000509773 0.000437911 5 1 0.000491600 0.001055286 0.000288334 6 6 -0.001309320 -0.006200619 -0.001281162 7 1 0.000436889 0.000829304 -0.000281227 8 1 0.000210623 0.000455820 -0.000402400 9 6 0.000718952 -0.002941917 -0.000695029 10 1 -0.000097477 0.000106414 -0.000026921 11 6 0.001309320 0.006200619 -0.001281162 12 1 -0.000210623 -0.000455820 -0.000402400 13 1 -0.000436889 -0.000829304 -0.000281227 14 6 0.000973319 0.006490841 0.001960493 15 1 -0.000491600 -0.001055286 0.000288334 16 1 -0.000280439 -0.000509773 0.000437911 ------------------------------------------------------------------- Cartesian Forces: Max 0.006490841 RMS 0.002058945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003703002 RMS 0.000826820 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 --- -0.04977 0.00816 0.01448 0.01859 0.02389 Eigenvalues --- 0.02438 0.03563 0.04608 0.06029 0.06151 Eigenvalues --- 0.06267 0.06330 0.06898 0.07166 0.07306 Eigenvalues --- 0.07842 0.07999 0.08008 0.08431 0.08450 Eigenvalues --- 0.09092 0.09404 0.11326 0.14188 0.14966 Eigenvalues --- 0.15307 0.16923 0.22067 0.36484 0.36484 Eigenvalues --- 0.36695 0.36695 0.36695 0.36699 0.36866 Eigenvalues --- 0.36866 0.36868 0.36868 0.44422 0.48014 Eigenvalues --- 0.48869 0.49010 Eigenvectors required to have negative eigenvalues: R9 R6 A6 A25 A19 1 -0.62173 0.61159 -0.11259 -0.11259 0.11050 A12 R12 R2 R11 R3 1 0.11050 -0.09036 -0.09036 0.08971 0.08971 RFO step: Lambda0=7.274274544D-09 Lambda=-1.61008846D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01986702 RMS(Int)= 0.00036854 Iteration 2 RMS(Cart)= 0.00026680 RMS(Int)= 0.00026380 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00026380 ClnCor: largest displacement from symmetrization is 2.91D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03346 -0.00013 0.00000 -0.00055 -0.00055 2.03291 R2 2.61230 0.00296 0.00000 0.01191 0.01191 2.62420 R3 2.61357 0.00218 0.00000 0.01080 0.01080 2.62437 R4 2.03062 0.00040 0.00000 0.00238 0.00238 2.03300 R5 2.02764 0.00032 0.00000 0.00165 0.00165 2.02930 R6 3.94734 -0.00345 0.00000 -0.14480 -0.14480 3.80254 R7 2.02769 0.00031 0.00000 0.00165 0.00165 2.02935 R8 2.03064 0.00038 0.00000 0.00232 0.00232 2.03296 R9 3.95298 -0.00370 0.00000 -0.14710 -0.14710 3.80588 R10 2.03346 -0.00013 0.00000 -0.00055 -0.00055 2.03291 R11 2.61357 0.00218 0.00000 0.01080 0.01080 2.62437 R12 2.61230 0.00296 0.00000 0.01191 0.01191 2.62420 R13 2.03064 0.00038 0.00000 0.00232 0.00232 2.03296 R14 2.02769 0.00031 0.00000 0.00165 0.00165 2.02935 R15 2.02764 0.00032 0.00000 0.00165 0.00165 2.02930 R16 2.03062 0.00040 0.00000 0.00238 0.00238 2.03300 A1 2.06393 -0.00009 0.00000 -0.00128 -0.00136 2.06257 A2 2.06409 -0.00014 0.00000 -0.00184 -0.00192 2.06217 A3 2.11334 0.00016 0.00000 -0.00836 -0.00903 2.10431 A4 2.08727 0.00010 0.00000 -0.00637 -0.00678 2.08049 A5 2.08410 -0.00026 0.00000 -0.00921 -0.01003 2.07408 A6 1.75867 -0.00005 0.00000 0.01942 0.01954 1.77820 A7 2.00057 -0.00027 0.00000 -0.01288 -0.01345 1.98712 A8 1.73849 0.00026 0.00000 0.01291 0.01288 1.75137 A9 1.65508 0.00067 0.00000 0.02502 0.02510 1.68018 A10 2.08350 -0.00018 0.00000 -0.00861 -0.00941 2.07410 A11 2.08753 0.00002 0.00000 -0.00689 -0.00728 2.08024 A12 1.75771 0.00011 0.00000 0.01983 0.01995 1.77766 A13 2.00029 -0.00022 0.00000 -0.01233 -0.01287 1.98742 A14 1.65643 0.00044 0.00000 0.02378 0.02384 1.68028 A15 1.73942 0.00021 0.00000 0.01234 0.01232 1.75173 A16 2.06409 -0.00014 0.00000 -0.00184 -0.00192 2.06217 A17 2.06393 -0.00009 0.00000 -0.00128 -0.00136 2.06257 A18 2.11334 0.00016 0.00000 -0.00836 -0.00903 2.10431 A19 1.75771 0.00011 0.00000 0.01983 0.01995 1.77766 A20 1.73942 0.00021 0.00000 0.01234 0.01232 1.75173 A21 1.65643 0.00044 0.00000 0.02378 0.02384 1.68028 A22 2.08753 0.00002 0.00000 -0.00689 -0.00728 2.08024 A23 2.08350 -0.00018 0.00000 -0.00861 -0.00941 2.07410 A24 2.00029 -0.00022 0.00000 -0.01233 -0.01287 1.98742 A25 1.75867 -0.00005 0.00000 0.01942 0.01954 1.77820 A26 1.65508 0.00067 0.00000 0.02502 0.02510 1.68018 A27 1.73849 0.00026 0.00000 0.01291 0.01288 1.75137 A28 2.08410 -0.00026 0.00000 -0.00921 -0.01003 2.07408 A29 2.08727 0.00010 0.00000 -0.00637 -0.00678 2.08049 A30 2.00057 -0.00027 0.00000 -0.01288 -0.01345 1.98712 D1 -0.27835 -0.00046 0.00000 -0.03290 -0.03276 -0.31111 D2 -2.90472 0.00055 0.00000 0.03192 0.03175 -2.87298 D3 1.60065 -0.00014 0.00000 -0.00693 -0.00691 1.59375 D4 -3.10796 -0.00022 0.00000 0.00901 0.00908 -3.09888 D5 0.54885 0.00079 0.00000 0.07383 0.07359 0.62244 D6 -1.22896 0.00011 0.00000 0.03498 0.03494 -1.19402 D7 2.90282 -0.00046 0.00000 -0.03046 -0.03030 2.87251 D8 0.27787 0.00041 0.00000 0.03269 0.03254 0.31041 D9 -1.60172 0.00008 0.00000 0.00734 0.00730 -1.59442 D10 -0.55078 -0.00069 0.00000 -0.07227 -0.07204 -0.62282 D11 3.10745 0.00018 0.00000 -0.00913 -0.00919 3.09826 D12 1.22786 -0.00016 0.00000 -0.03448 -0.03443 1.19343 D13 0.96418 -0.00025 0.00000 -0.00573 -0.00583 0.95834 D14 -1.15078 -0.00014 0.00000 -0.00715 -0.00728 -1.15806 D15 3.10779 -0.00007 0.00000 -0.00191 -0.00195 3.10584 D16 3.10779 -0.00007 0.00000 -0.00191 -0.00195 3.10584 D17 0.99283 0.00004 0.00000 -0.00333 -0.00340 0.98943 D18 -1.03179 0.00011 0.00000 0.00191 0.00193 -1.02986 D19 -1.15078 -0.00014 0.00000 -0.00715 -0.00728 -1.15806 D20 3.01745 -0.00004 0.00000 -0.00856 -0.00873 3.00872 D21 0.99283 0.00004 0.00000 -0.00333 -0.00340 0.98943 D22 -0.96236 0.00016 0.00000 0.00467 0.00477 -0.95759 D23 -3.10625 0.00002 0.00000 0.00146 0.00149 -3.10475 D24 1.15214 0.00011 0.00000 0.00646 0.00659 1.15873 D25 1.15214 0.00011 0.00000 0.00646 0.00659 1.15873 D26 -0.99175 -0.00002 0.00000 0.00325 0.00331 -0.98844 D27 -3.01655 0.00007 0.00000 0.00824 0.00841 -3.00814 D28 -3.10625 0.00002 0.00000 0.00146 0.00149 -3.10475 D29 1.03305 -0.00011 0.00000 -0.00175 -0.00179 1.03127 D30 -0.99175 -0.00002 0.00000 0.00325 0.00331 -0.98844 D31 -1.60172 0.00008 0.00000 0.00734 0.00730 -1.59442 D32 0.27787 0.00041 0.00000 0.03269 0.03254 0.31041 D33 2.90282 -0.00046 0.00000 -0.03046 -0.03030 2.87251 D34 1.22786 -0.00016 0.00000 -0.03448 -0.03443 1.19343 D35 3.10745 0.00018 0.00000 -0.00913 -0.00919 3.09826 D36 -0.55078 -0.00069 0.00000 -0.07227 -0.07204 -0.62282 D37 1.60065 -0.00014 0.00000 -0.00693 -0.00691 1.59375 D38 -2.90472 0.00055 0.00000 0.03192 0.03175 -2.87298 D39 -0.27835 -0.00046 0.00000 -0.03290 -0.03276 -0.31111 D40 -1.22896 0.00011 0.00000 0.03498 0.03494 -1.19402 D41 0.54885 0.00079 0.00000 0.07383 0.07359 0.62244 D42 -3.10796 -0.00022 0.00000 0.00901 0.00908 -3.09888 Item Value Threshold Converged? Maximum Force 0.003703 0.000450 NO RMS Force 0.000827 0.000300 NO Maximum Displacement 0.071570 0.001800 NO RMS Displacement 0.019840 0.001200 NO Predicted change in Energy=-8.690505D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.279939 1.408405 0.000157 2 1 0 -1.281900 1.800009 0.000121 3 6 0 0.254063 0.973504 1.206020 4 1 0 -0.201452 1.292066 2.127108 5 1 0 1.314233 0.817975 1.276882 6 6 0 0.254026 0.974426 -1.206157 7 1 0 1.314259 0.819287 -1.277332 8 1 0 -0.202062 1.293387 -2.126799 9 6 0 0.279939 -1.408405 0.000157 10 1 0 1.281900 -1.800009 0.000121 11 6 0 -0.254026 -0.974426 -1.206157 12 1 0 0.202062 -1.293387 -2.126799 13 1 0 -1.314259 -0.819287 -1.277332 14 6 0 -0.254063 -0.973504 1.206020 15 1 0 -1.314233 -0.817975 1.276882 16 1 0 0.201452 -1.292066 2.127108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075770 0.000000 3 C 1.388669 2.120492 0.000000 4 H 2.131577 2.439149 1.075817 0.000000 5 H 2.126034 3.055228 1.073858 1.801374 0.000000 6 C 1.388758 2.120322 2.412177 3.379203 2.704441 7 H 2.126148 3.055118 2.704595 3.756477 2.554215 8 H 2.131486 2.438545 3.379061 4.253907 3.756356 9 C 2.871912 3.568369 2.669880 3.471052 2.767049 10 H 3.568369 4.419638 3.194215 4.035510 2.912903 11 C 2.670907 3.195172 3.141843 4.031180 3.440584 12 H 3.472167 4.036711 4.031027 4.994308 4.156900 13 H 2.768466 2.914386 3.441042 4.157688 4.014176 14 C 2.669880 3.194215 2.012220 2.446217 2.382010 15 H 2.767049 2.912903 2.382010 2.532477 3.095992 16 H 3.471052 4.035510 2.446217 2.615353 2.532477 6 7 8 9 10 6 C 0.000000 7 H 1.073884 0.000000 8 H 1.075794 1.801553 0.000000 9 C 2.670907 2.768466 3.472167 0.000000 10 H 3.195172 2.914386 4.036711 1.075770 0.000000 11 C 2.013986 2.383693 2.448113 1.388758 2.120322 12 H 2.448113 2.534160 2.618152 2.131486 2.438545 13 H 2.383693 3.097423 2.534160 2.126148 3.055118 14 C 3.141843 3.441042 4.031027 1.388669 2.120492 15 H 3.440584 4.014176 4.156900 2.126034 3.055228 16 H 4.031180 4.157688 4.994308 2.131577 2.439149 11 12 13 14 15 11 C 0.000000 12 H 1.075794 0.000000 13 H 1.073884 1.801553 0.000000 14 C 2.412177 3.379061 2.704595 0.000000 15 H 2.704441 3.756356 2.554215 1.073858 0.000000 16 H 3.379203 4.253907 3.756477 1.075817 1.801374 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.915279 1.106451 0.000152 2 1 0 0.586197 2.130651 0.000117 3 6 0 0.915279 0.417759 1.206015 4 1 0 0.874635 0.972128 2.127104 5 1 0 1.464168 -0.502496 1.276878 6 6 0 0.915970 0.418370 -1.206161 7 1 0 1.465202 -0.501688 -1.277337 8 1 0 0.875274 0.973434 -2.126803 9 6 0 -0.915279 -1.106451 0.000152 10 1 0 -0.586197 -2.130651 0.000117 11 6 0 -0.915970 -0.418370 -1.206161 12 1 0 -0.875274 -0.973434 -2.126803 13 1 0 -1.465202 0.501688 -1.277337 14 6 0 -0.915279 -0.417759 1.206015 15 1 0 -1.464168 0.502496 1.276878 16 1 0 -0.874635 -0.972128 2.127104 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5926088 4.0583917 2.4803125 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.0627608877 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.87D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\chair(b)am.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.921922 0.000000 0.000000 0.387376 Ang= 45.58 deg. Initial guess orbital symmetries: Occupied (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619284441 A.U. after 12 cycles NFock= 12 Conv=0.23D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000760525 0.001562207 -0.000307838 2 1 -0.000137657 -0.000030192 0.000026682 3 6 0.000607104 -0.000477513 0.000187592 4 1 0.000000739 0.000554336 -0.000118407 5 1 0.000383931 0.000481676 0.000181252 6 6 0.000508914 -0.000199024 0.000133925 7 1 0.000333375 0.000386016 -0.000191857 8 1 0.000001042 0.000498401 0.000088652 9 6 0.000760525 -0.001562207 -0.000307838 10 1 0.000137657 0.000030192 0.000026682 11 6 -0.000508914 0.000199024 0.000133925 12 1 -0.000001042 -0.000498401 0.000088652 13 1 -0.000333375 -0.000386016 -0.000191857 14 6 -0.000607104 0.000477513 0.000187592 15 1 -0.000383931 -0.000481676 0.000181252 16 1 -0.000000739 -0.000554336 -0.000118407 ------------------------------------------------------------------- Cartesian Forces: Max 0.001562207 RMS 0.000472993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001462763 RMS 0.000328130 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04945 0.00832 0.01439 0.01974 0.02402 Eigenvalues --- 0.02482 0.03553 0.04527 0.06023 0.06161 Eigenvalues --- 0.06218 0.06405 0.07044 0.07095 0.07285 Eigenvalues --- 0.07744 0.08007 0.08016 0.08450 0.08551 Eigenvalues --- 0.09243 0.09589 0.11507 0.14511 0.14758 Eigenvalues --- 0.15117 0.16981 0.22075 0.36484 0.36485 Eigenvalues --- 0.36695 0.36695 0.36695 0.36699 0.36866 Eigenvalues --- 0.36866 0.36868 0.36872 0.44360 0.47940 Eigenvalues --- 0.48869 0.49002 Eigenvectors required to have negative eigenvalues: R9 R6 A6 A25 A19 1 -0.62033 0.61570 -0.11239 -0.11239 0.10938 A12 R12 R2 R11 R3 1 0.10938 -0.09061 -0.09061 0.08968 0.08968 RFO step: Lambda0=2.504835160D-07 Lambda=-8.28052573D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00494765 RMS(Int)= 0.00000467 Iteration 2 RMS(Cart)= 0.00000381 RMS(Int)= 0.00000298 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000298 ClnCor: largest displacement from symmetrization is 1.47D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03291 0.00012 0.00000 0.00031 0.00031 2.03322 R2 2.62420 0.00066 0.00000 0.00069 0.00069 2.62489 R3 2.62437 0.00036 0.00000 0.00054 0.00054 2.62491 R4 2.03300 0.00006 0.00000 0.00008 0.00008 2.03308 R5 2.02930 0.00032 0.00000 0.00079 0.00079 2.03009 R6 3.80254 0.00146 0.00000 0.01766 0.01766 3.82020 R7 2.02935 0.00029 0.00000 0.00072 0.00072 2.03006 R8 2.03296 0.00007 0.00000 0.00011 0.00011 2.03307 R9 3.80588 0.00146 0.00000 0.01398 0.01398 3.81987 R10 2.03291 0.00012 0.00000 0.00031 0.00031 2.03322 R11 2.62437 0.00036 0.00000 0.00054 0.00054 2.62491 R12 2.62420 0.00066 0.00000 0.00069 0.00069 2.62489 R13 2.03296 0.00007 0.00000 0.00011 0.00011 2.03307 R14 2.02935 0.00029 0.00000 0.00072 0.00072 2.03006 R15 2.02930 0.00032 0.00000 0.00079 0.00079 2.03009 R16 2.03300 0.00006 0.00000 0.00008 0.00008 2.03308 A1 2.06257 0.00013 0.00000 0.00031 0.00031 2.06288 A2 2.06217 0.00019 0.00000 0.00064 0.00064 2.06281 A3 2.10431 -0.00037 0.00000 -0.00159 -0.00159 2.10272 A4 2.08049 -0.00037 0.00000 -0.00347 -0.00347 2.07702 A5 2.07408 0.00006 0.00000 0.00076 0.00076 2.07483 A6 1.77820 0.00008 0.00000 0.00019 0.00019 1.77839 A7 1.98712 -0.00004 0.00000 -0.00072 -0.00073 1.98640 A8 1.75137 0.00031 0.00000 0.00318 0.00318 1.75455 A9 1.68018 0.00028 0.00000 0.00305 0.00305 1.68323 A10 2.07410 0.00009 0.00000 0.00086 0.00086 2.07495 A11 2.08024 -0.00037 0.00000 -0.00329 -0.00329 2.07695 A12 1.77766 0.00013 0.00000 0.00083 0.00083 1.77849 A13 1.98742 -0.00004 0.00000 -0.00090 -0.00091 1.98651 A14 1.68028 0.00018 0.00000 0.00275 0.00275 1.68303 A15 1.75173 0.00027 0.00000 0.00261 0.00261 1.75434 A16 2.06217 0.00019 0.00000 0.00064 0.00064 2.06281 A17 2.06257 0.00013 0.00000 0.00031 0.00031 2.06288 A18 2.10431 -0.00037 0.00000 -0.00159 -0.00159 2.10272 A19 1.77766 0.00013 0.00000 0.00083 0.00083 1.77849 A20 1.75173 0.00027 0.00000 0.00261 0.00261 1.75434 A21 1.68028 0.00018 0.00000 0.00275 0.00275 1.68303 A22 2.08024 -0.00037 0.00000 -0.00329 -0.00329 2.07695 A23 2.07410 0.00009 0.00000 0.00086 0.00086 2.07495 A24 1.98742 -0.00004 0.00000 -0.00090 -0.00091 1.98651 A25 1.77820 0.00008 0.00000 0.00019 0.00019 1.77839 A26 1.68018 0.00028 0.00000 0.00305 0.00305 1.68323 A27 1.75137 0.00031 0.00000 0.00318 0.00318 1.75455 A28 2.07408 0.00006 0.00000 0.00076 0.00076 2.07483 A29 2.08049 -0.00037 0.00000 -0.00347 -0.00347 2.07702 A30 1.98712 -0.00004 0.00000 -0.00072 -0.00073 1.98640 D1 -0.31111 -0.00035 0.00000 -0.00387 -0.00386 -0.31497 D2 -2.87298 0.00032 0.00000 0.00272 0.00272 -2.87026 D3 1.59375 -0.00008 0.00000 -0.00131 -0.00132 1.59243 D4 -3.09888 -0.00025 0.00000 -0.00200 -0.00200 -3.10087 D5 0.62244 0.00042 0.00000 0.00459 0.00459 0.62702 D6 -1.19402 0.00002 0.00000 0.00055 0.00055 -1.19347 D7 2.87251 -0.00027 0.00000 -0.00217 -0.00217 2.87034 D8 0.31041 0.00032 0.00000 0.00430 0.00430 0.31471 D9 -1.59442 0.00005 0.00000 0.00194 0.00194 -1.59248 D10 -0.62282 -0.00038 0.00000 -0.00410 -0.00410 -0.62692 D11 3.09826 0.00021 0.00000 0.00237 0.00237 3.10063 D12 1.19343 -0.00005 0.00000 0.00001 0.00001 1.19344 D13 0.95834 0.00031 0.00000 0.00103 0.00103 0.95937 D14 -1.15806 0.00015 0.00000 -0.00078 -0.00078 -1.15884 D15 3.10584 0.00005 0.00000 -0.00148 -0.00148 3.10435 D16 3.10584 0.00005 0.00000 -0.00148 -0.00148 3.10435 D17 0.98943 -0.00012 0.00000 -0.00329 -0.00329 0.98614 D18 -1.02986 -0.00021 0.00000 -0.00399 -0.00400 -1.03385 D19 -1.15806 0.00015 0.00000 -0.00078 -0.00078 -1.15884 D20 3.00872 -0.00002 0.00000 -0.00259 -0.00259 3.00614 D21 0.98943 -0.00012 0.00000 -0.00329 -0.00329 0.98614 D22 -0.95759 -0.00033 0.00000 -0.00164 -0.00164 -0.95923 D23 -3.10475 -0.00008 0.00000 0.00066 0.00066 -3.10410 D24 1.15873 -0.00014 0.00000 0.00034 0.00034 1.15907 D25 1.15873 -0.00014 0.00000 0.00034 0.00034 1.15907 D26 -0.98844 0.00011 0.00000 0.00264 0.00264 -0.98580 D27 -3.00814 0.00004 0.00000 0.00232 0.00232 -3.00582 D28 -3.10475 -0.00008 0.00000 0.00066 0.00066 -3.10410 D29 1.03127 0.00017 0.00000 0.00296 0.00296 1.03422 D30 -0.98844 0.00011 0.00000 0.00264 0.00264 -0.98580 D31 -1.59442 0.00005 0.00000 0.00194 0.00194 -1.59248 D32 0.31041 0.00032 0.00000 0.00430 0.00430 0.31471 D33 2.87251 -0.00027 0.00000 -0.00217 -0.00217 2.87034 D34 1.19343 -0.00005 0.00000 0.00001 0.00001 1.19344 D35 3.09826 0.00021 0.00000 0.00237 0.00237 3.10063 D36 -0.62282 -0.00038 0.00000 -0.00410 -0.00410 -0.62692 D37 1.59375 -0.00008 0.00000 -0.00131 -0.00132 1.59243 D38 -2.87298 0.00032 0.00000 0.00272 0.00272 -2.87026 D39 -0.31111 -0.00035 0.00000 -0.00387 -0.00386 -0.31497 D40 -1.19402 0.00002 0.00000 0.00055 0.00055 -1.19347 D41 0.62244 0.00042 0.00000 0.00459 0.00459 0.62702 D42 -3.09888 -0.00025 0.00000 -0.00200 -0.00200 -3.10087 Item Value Threshold Converged? Maximum Force 0.001463 0.000450 NO RMS Force 0.000328 0.000300 NO Maximum Displacement 0.015509 0.001800 NO RMS Displacement 0.004948 0.001200 NO Predicted change in Energy=-4.130185D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.279166 1.413488 0.000025 2 1 0 -1.281606 1.804323 0.000017 3 6 0 0.255412 0.977979 1.205833 4 1 0 -0.200701 1.300273 2.125377 5 1 0 1.316353 0.825471 1.278076 6 6 0 0.255318 0.977913 -1.205813 7 1 0 1.316214 0.825275 -1.278226 8 1 0 -0.201054 1.300009 -2.125289 9 6 0 0.279166 -1.413488 0.000025 10 1 0 1.281606 -1.804323 0.000017 11 6 0 -0.255318 -0.977913 -1.205813 12 1 0 0.201054 -1.300009 -2.125289 13 1 0 -1.316214 -0.825275 -1.278226 14 6 0 -0.255412 -0.977979 1.205833 15 1 0 -1.316353 -0.825471 1.278076 16 1 0 0.200701 -1.300273 2.125377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075936 0.000000 3 C 1.389034 2.121146 0.000000 4 H 2.129811 2.437125 1.075859 0.000000 5 H 2.127171 3.056301 1.074278 1.801335 0.000000 6 C 1.389044 2.121111 2.411646 3.377676 2.705316 7 H 2.127241 3.056322 2.705396 3.756483 2.556302 8 H 2.129775 2.436976 3.377638 4.250667 3.756409 9 C 2.881584 3.576355 2.678368 3.480214 2.778868 10 H 3.576355 4.426328 3.201293 4.043873 2.924117 11 C 2.678322 3.201270 3.146807 4.036079 3.448484 12 H 3.480034 4.043771 4.035909 4.999104 4.164667 13 H 2.778750 2.924019 3.448519 4.164953 4.023686 14 C 2.678368 3.201293 2.021563 2.457435 2.393344 15 H 2.778868 2.924117 2.393344 2.545856 3.107530 16 H 3.480214 4.043873 2.457435 2.631342 2.545856 6 7 8 9 10 6 C 0.000000 7 H 1.074264 0.000000 8 H 1.075853 1.801386 0.000000 9 C 2.678322 2.778750 3.480034 0.000000 10 H 3.201270 2.924019 4.043771 1.075936 0.000000 11 C 2.021386 2.392999 2.457094 1.389044 2.121111 12 H 2.457094 2.545178 2.630929 2.129775 2.436976 13 H 2.392999 3.107088 2.545178 2.127241 3.056322 14 C 3.146807 3.448519 4.035909 1.389034 2.121146 15 H 3.448484 4.023686 4.164667 2.127171 3.056301 16 H 4.036079 4.164953 4.999104 2.129811 2.437125 11 12 13 14 15 11 C 0.000000 12 H 1.075853 0.000000 13 H 1.074264 1.801386 0.000000 14 C 2.411646 3.377638 2.705396 0.000000 15 H 2.705316 3.756409 2.556302 1.074278 0.000000 16 H 3.377676 4.250667 3.756483 1.075859 1.801335 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.919356 1.109354 0.000015 2 1 0 0.589050 2.133334 0.000007 3 6 0 0.919468 0.419832 1.205823 4 1 0 0.881162 0.977007 2.125367 5 1 0 1.471478 -0.498939 1.278066 6 6 0 0.919356 0.419862 -1.205823 7 1 0 1.471239 -0.498955 -1.278235 8 1 0 0.880735 0.977115 -2.125299 9 6 0 -0.919356 -1.109354 0.000015 10 1 0 -0.589050 -2.133334 0.000007 11 6 0 -0.919356 -0.419862 -1.205823 12 1 0 -0.880735 -0.977115 -2.125299 13 1 0 -1.471239 0.498955 -1.278235 14 6 0 -0.919468 -0.419832 1.205823 15 1 0 -1.471478 0.498939 1.278066 16 1 0 -0.881162 -0.977007 2.125367 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5930362 4.0289062 2.4702972 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7346021500 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.94D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\chair(b)am.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000044 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619320428 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000267258 -0.000316956 -0.000000546 2 1 0.000047109 -0.000036927 0.000003939 3 6 0.000141491 -0.000054113 0.000230323 4 1 -0.000016765 0.000057197 0.000096674 5 1 -0.000032164 -0.000078923 -0.000020077 6 6 0.000127389 -0.000080181 -0.000227102 7 1 -0.000021479 -0.000052004 0.000020961 8 1 -0.000000822 0.000072879 -0.000104173 9 6 0.000267258 0.000316956 -0.000000546 10 1 -0.000047109 0.000036927 0.000003939 11 6 -0.000127389 0.000080181 -0.000227102 12 1 0.000000822 -0.000072879 -0.000104173 13 1 0.000021479 0.000052004 0.000020961 14 6 -0.000141491 0.000054113 0.000230323 15 1 0.000032164 0.000078923 -0.000020077 16 1 0.000016765 -0.000057197 0.000096674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000316956 RMS 0.000123499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000257769 RMS 0.000087628 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 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04949 0.00823 0.01446 0.01951 0.02402 Eigenvalues --- 0.02409 0.03558 0.04526 0.06035 0.06153 Eigenvalues --- 0.06170 0.06228 0.07042 0.07113 0.07295 Eigenvalues --- 0.07734 0.07998 0.08006 0.08357 0.08554 Eigenvalues --- 0.09252 0.10474 0.11522 0.14744 0.15105 Eigenvalues --- 0.15441 0.16974 0.22075 0.36484 0.36495 Eigenvalues --- 0.36695 0.36695 0.36695 0.36705 0.36866 Eigenvalues --- 0.36866 0.36868 0.36895 0.44392 0.47947 Eigenvalues --- 0.48869 0.48900 Eigenvectors required to have negative eigenvalues: R9 R6 A6 A25 A19 1 -0.62144 0.61451 -0.11349 -0.11349 0.10812 A12 R11 R3 R12 R2 1 0.10812 0.09088 0.09088 -0.08940 -0.08940 RFO step: Lambda0=2.131111607D-10 Lambda=-4.05855403D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00083319 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000028 ClnCor: largest displacement from symmetrization is 7.18D-13 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03322 -0.00006 0.00000 -0.00014 -0.00014 2.03308 R2 2.62489 0.00025 0.00000 0.00051 0.00051 2.62540 R3 2.62491 0.00026 0.00000 0.00046 0.00046 2.62537 R4 2.03308 0.00011 0.00000 0.00027 0.00027 2.03335 R5 2.03009 -0.00002 0.00000 -0.00005 -0.00005 2.03004 R6 3.82020 -0.00025 0.00000 -0.00160 -0.00160 3.81860 R7 2.03006 -0.00002 0.00000 -0.00004 -0.00004 2.03003 R8 2.03307 0.00011 0.00000 0.00028 0.00028 2.03335 R9 3.81987 -0.00023 0.00000 -0.00122 -0.00122 3.81865 R10 2.03322 -0.00006 0.00000 -0.00014 -0.00014 2.03308 R11 2.62491 0.00026 0.00000 0.00046 0.00046 2.62537 R12 2.62489 0.00025 0.00000 0.00051 0.00051 2.62540 R13 2.03307 0.00011 0.00000 0.00028 0.00028 2.03335 R14 2.03006 -0.00002 0.00000 -0.00004 -0.00004 2.03003 R15 2.03009 -0.00002 0.00000 -0.00005 -0.00005 2.03004 R16 2.03308 0.00011 0.00000 0.00027 0.00027 2.03335 A1 2.06288 -0.00005 0.00000 -0.00027 -0.00027 2.06262 A2 2.06281 -0.00004 0.00000 -0.00022 -0.00022 2.06259 A3 2.10272 0.00013 0.00000 0.00091 0.00091 2.10363 A4 2.07702 0.00006 0.00000 0.00003 0.00003 2.07706 A5 2.07483 -0.00002 0.00000 0.00019 0.00019 2.07502 A6 1.77839 -0.00007 0.00000 -0.00083 -0.00083 1.77756 A7 1.98640 0.00000 0.00000 0.00004 0.00004 1.98644 A8 1.75455 0.00001 0.00000 0.00047 0.00047 1.75502 A9 1.68323 0.00001 0.00000 -0.00006 -0.00006 1.68316 A10 2.07495 -0.00003 0.00000 0.00007 0.00007 2.07502 A11 2.07695 0.00006 0.00000 0.00013 0.00013 2.07709 A12 1.77849 -0.00008 0.00000 -0.00097 -0.00097 1.77752 A13 1.98651 -0.00001 0.00000 -0.00005 -0.00005 1.98647 A14 1.68303 0.00003 0.00000 0.00012 0.00012 1.68314 A15 1.75434 0.00003 0.00000 0.00062 0.00062 1.75497 A16 2.06281 -0.00004 0.00000 -0.00022 -0.00022 2.06259 A17 2.06288 -0.00005 0.00000 -0.00027 -0.00027 2.06262 A18 2.10272 0.00013 0.00000 0.00091 0.00091 2.10363 A19 1.77849 -0.00008 0.00000 -0.00097 -0.00097 1.77752 A20 1.75434 0.00003 0.00000 0.00062 0.00062 1.75497 A21 1.68303 0.00003 0.00000 0.00012 0.00012 1.68314 A22 2.07695 0.00006 0.00000 0.00013 0.00013 2.07709 A23 2.07495 -0.00003 0.00000 0.00007 0.00007 2.07502 A24 1.98651 -0.00001 0.00000 -0.00005 -0.00005 1.98647 A25 1.77839 -0.00007 0.00000 -0.00083 -0.00083 1.77756 A26 1.68323 0.00001 0.00000 -0.00006 -0.00006 1.68316 A27 1.75455 0.00001 0.00000 0.00047 0.00047 1.75502 A28 2.07483 -0.00002 0.00000 0.00019 0.00019 2.07502 A29 2.07702 0.00006 0.00000 0.00003 0.00003 2.07706 A30 1.98640 0.00000 0.00000 0.00004 0.00004 1.98644 D1 -0.31497 0.00002 0.00000 -0.00008 -0.00008 -0.31505 D2 -2.87026 -0.00004 0.00000 -0.00058 -0.00058 -2.87083 D3 1.59243 0.00001 0.00000 -0.00005 -0.00005 1.59238 D4 -3.10087 -0.00008 0.00000 -0.00135 -0.00135 -3.10222 D5 0.62702 -0.00014 0.00000 -0.00184 -0.00184 0.62518 D6 -1.19347 -0.00009 0.00000 -0.00131 -0.00131 -1.19479 D7 2.87034 0.00002 0.00000 0.00059 0.00059 2.87094 D8 0.31471 -0.00001 0.00000 0.00032 0.00032 0.31503 D9 -1.59248 -0.00001 0.00000 0.00015 0.00015 -1.59233 D10 -0.62692 0.00012 0.00000 0.00185 0.00185 -0.62507 D11 3.10063 0.00009 0.00000 0.00157 0.00158 3.10220 D12 1.19344 0.00009 0.00000 0.00141 0.00141 1.19485 D13 0.95937 -0.00008 0.00000 -0.00042 -0.00042 0.95896 D14 -1.15884 -0.00004 0.00000 -0.00038 -0.00038 -1.15921 D15 3.10435 -0.00004 0.00000 -0.00050 -0.00050 3.10385 D16 3.10435 -0.00004 0.00000 -0.00050 -0.00050 3.10385 D17 0.98614 0.00000 0.00000 -0.00046 -0.00046 0.98568 D18 -1.03385 0.00000 0.00000 -0.00059 -0.00059 -1.03444 D19 -1.15884 -0.00004 0.00000 -0.00038 -0.00038 -1.15921 D20 3.00614 0.00000 0.00000 -0.00034 -0.00034 3.00580 D21 0.98614 0.00000 0.00000 -0.00046 -0.00046 0.98568 D22 -0.95923 0.00008 0.00000 0.00011 0.00012 -0.95911 D23 -3.10410 0.00004 0.00000 0.00009 0.00009 -3.10401 D24 1.15907 0.00004 0.00000 -0.00003 -0.00003 1.15904 D25 1.15907 0.00004 0.00000 -0.00003 -0.00003 1.15904 D26 -0.98580 -0.00001 0.00000 -0.00005 -0.00005 -0.98585 D27 -3.00582 -0.00001 0.00000 -0.00017 -0.00017 -3.00599 D28 -3.10410 0.00004 0.00000 0.00009 0.00009 -3.10401 D29 1.03422 0.00000 0.00000 0.00006 0.00006 1.03429 D30 -0.98580 -0.00001 0.00000 -0.00005 -0.00005 -0.98585 D31 -1.59248 -0.00001 0.00000 0.00015 0.00015 -1.59233 D32 0.31471 -0.00001 0.00000 0.00032 0.00032 0.31503 D33 2.87034 0.00002 0.00000 0.00059 0.00059 2.87094 D34 1.19344 0.00009 0.00000 0.00141 0.00141 1.19485 D35 3.10063 0.00009 0.00000 0.00157 0.00158 3.10220 D36 -0.62692 0.00012 0.00000 0.00185 0.00185 -0.62507 D37 1.59243 0.00001 0.00000 -0.00005 -0.00005 1.59238 D38 -2.87026 -0.00004 0.00000 -0.00058 -0.00058 -2.87083 D39 -0.31497 0.00002 0.00000 -0.00008 -0.00008 -0.31505 D40 -1.19347 -0.00009 0.00000 -0.00131 -0.00131 -1.19479 D41 0.62702 -0.00014 0.00000 -0.00184 -0.00184 0.62518 D42 -3.10087 -0.00008 0.00000 -0.00135 -0.00135 -3.10222 Item Value Threshold Converged? Maximum Force 0.000258 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.003277 0.001800 NO RMS Displacement 0.000833 0.001200 YES Predicted change in Energy=-2.030168D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.279281 1.412078 -0.000020 2 1 0 -1.281767 1.802589 -0.000067 3 6 0 0.255475 0.977524 1.206364 4 1 0 -0.200732 1.300479 2.125796 5 1 0 1.316341 0.824768 1.278785 6 6 0 0.255549 0.977520 -1.206352 7 1 0 1.316401 0.824667 -1.278673 8 1 0 -0.200586 1.300436 -2.125832 9 6 0 0.279281 -1.412078 -0.000020 10 1 0 1.281767 -1.802589 -0.000067 11 6 0 -0.255549 -0.977520 -1.206352 12 1 0 0.200586 -1.300436 -2.125832 13 1 0 -1.316401 -0.824667 -1.278673 14 6 0 -0.255475 -0.977524 1.206364 15 1 0 -1.316341 -0.824768 1.278785 16 1 0 0.200732 -1.300479 2.125796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075861 0.000000 3 C 1.389303 2.121161 0.000000 4 H 2.130192 2.437221 1.076002 0.000000 5 H 2.127506 3.056430 1.074251 1.801455 0.000000 6 C 1.389288 2.121132 2.412717 3.378714 2.706385 7 H 2.127489 3.056410 2.706352 3.757460 2.557458 8 H 2.130196 2.437209 3.378728 4.251628 3.757492 9 C 2.878862 3.573647 2.676962 3.479579 2.777466 10 H 3.573647 4.423688 3.199653 4.043035 2.922270 11 C 2.676934 3.199571 3.147149 4.036768 3.448911 12 H 3.479523 4.042896 4.036787 5.000216 4.165672 13 H 2.777337 2.922072 3.448783 4.165498 4.023998 14 C 2.676962 3.199653 2.020714 2.457163 2.392511 15 H 2.777466 2.922270 2.392511 2.545327 3.106765 16 H 3.479579 4.043035 2.457163 2.631759 2.545327 6 7 8 9 10 6 C 0.000000 7 H 1.074245 0.000000 8 H 1.076001 1.801468 0.000000 9 C 2.676934 2.777337 3.479523 0.000000 10 H 3.199571 2.922072 4.042896 1.075861 0.000000 11 C 2.020743 2.392516 2.457142 1.389288 2.121132 12 H 2.457142 2.545346 2.631629 2.130196 2.437209 13 H 2.392516 3.106759 2.545346 2.127489 3.056410 14 C 3.147149 3.448783 4.036787 1.389303 2.121161 15 H 3.448911 4.023998 4.165672 2.127506 3.056430 16 H 4.036768 4.165498 5.000216 2.130192 2.437221 11 12 13 14 15 11 C 0.000000 12 H 1.076001 0.000000 13 H 1.074245 1.801468 0.000000 14 C 2.412717 3.378728 2.706352 0.000000 15 H 2.706385 3.757492 2.557458 1.074251 0.000000 16 H 3.378714 4.251628 3.757460 1.076002 1.801455 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.265200 1.414790 -0.000018 2 1 0 -1.263747 1.815268 -0.000066 3 6 0 0.265200 0.974931 1.206366 4 1 0 -0.187768 1.302414 2.125798 5 1 0 1.324492 0.811615 1.278786 6 6 0 0.265274 0.974926 -1.206351 7 1 0 1.324551 0.811513 -1.278672 8 1 0 -0.187622 1.302369 -2.125831 9 6 0 0.265200 -1.414790 -0.000018 10 1 0 1.263747 -1.815268 -0.000066 11 6 0 -0.265274 -0.974926 -1.206351 12 1 0 0.187622 -1.302369 -2.125831 13 1 0 -1.324551 -0.811513 -1.278672 14 6 0 -0.265200 -0.974931 1.206366 15 1 0 -1.324492 -0.811615 1.278786 16 1 0 0.187768 -1.302414 2.125798 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895941 4.0334885 2.4711745 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7453378643 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.94D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\chair(b)am.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.905378 0.000000 0.000000 -0.424606 Ang= -50.25 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322327 A.U. after 9 cycles NFock= 9 Conv=0.98D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017129 0.000022601 -0.000003606 2 1 -0.000000431 -0.000004753 0.000002065 3 6 -0.000009672 -0.000038935 -0.000047706 4 1 0.000004176 0.000018142 -0.000014726 5 1 -0.000007514 -0.000007232 -0.000025909 6 6 -0.000011840 -0.000028863 0.000051725 7 1 -0.000004314 -0.000006778 0.000022822 8 1 0.000005060 0.000020480 0.000015335 9 6 0.000017129 -0.000022601 -0.000003606 10 1 0.000000431 0.000004753 0.000002065 11 6 0.000011840 0.000028863 0.000051725 12 1 -0.000005060 -0.000020480 0.000015335 13 1 0.000004314 0.000006778 0.000022822 14 6 0.000009672 0.000038935 -0.000047706 15 1 0.000007514 0.000007232 -0.000025909 16 1 -0.000004176 -0.000018142 -0.000014726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051725 RMS 0.000021396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071965 RMS 0.000020532 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04949 0.00775 0.01185 0.02144 0.02402 Eigenvalues --- 0.02498 0.03557 0.04529 0.05135 0.06037 Eigenvalues --- 0.06167 0.06231 0.07047 0.07106 0.07316 Eigenvalues --- 0.07737 0.07992 0.08000 0.08347 0.08548 Eigenvalues --- 0.09248 0.10265 0.11517 0.14752 0.15111 Eigenvalues --- 0.16406 0.16976 0.22075 0.36484 0.36493 Eigenvalues --- 0.36695 0.36695 0.36695 0.36755 0.36866 Eigenvalues --- 0.36866 0.36868 0.36889 0.44382 0.47945 Eigenvalues --- 0.48869 0.49783 Eigenvectors required to have negative eigenvalues: R9 R6 A6 A25 A19 1 0.62275 -0.61359 0.11185 0.11185 -0.11007 A12 R11 R3 R12 R2 1 -0.11007 -0.09096 -0.09096 0.08942 0.08942 RFO step: Lambda0=1.591161758D-09 Lambda=-3.32155319D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039736 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 3.88D-13 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 0.00000 0.00000 0.00000 0.00000 2.03308 R2 2.62540 -0.00007 0.00000 -0.00017 -0.00017 2.62523 R3 2.62537 -0.00007 0.00000 -0.00015 -0.00015 2.62522 R4 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R5 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R6 3.81860 -0.00002 0.00000 -0.00028 -0.00028 3.81831 R7 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R8 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R9 3.81865 -0.00001 0.00000 -0.00049 -0.00049 3.81816 R10 2.03308 0.00000 0.00000 0.00000 0.00000 2.03308 R11 2.62537 -0.00007 0.00000 -0.00015 -0.00015 2.62522 R12 2.62540 -0.00007 0.00000 -0.00017 -0.00017 2.62523 R13 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R14 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R15 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R16 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 A1 2.06262 0.00001 0.00000 0.00025 0.00025 2.06286 A2 2.06259 0.00002 0.00000 0.00027 0.00027 2.06286 A3 2.10363 -0.00004 0.00000 -0.00050 -0.00050 2.10313 A4 2.07706 -0.00003 0.00000 -0.00012 -0.00012 2.07694 A5 2.07502 0.00001 0.00000 -0.00012 -0.00012 2.07490 A6 1.77756 0.00001 0.00000 0.00000 0.00000 1.77756 A7 1.98644 0.00001 0.00000 0.00015 0.00015 1.98658 A8 1.75502 0.00001 0.00000 0.00028 0.00028 1.75530 A9 1.68316 -0.00001 0.00000 -0.00011 -0.00011 1.68305 A10 2.07502 0.00001 0.00000 -0.00017 -0.00017 2.07485 A11 2.07709 -0.00003 0.00000 -0.00008 -0.00008 2.07701 A12 1.77752 0.00001 0.00000 -0.00002 -0.00002 1.77750 A13 1.98647 0.00001 0.00000 0.00011 0.00011 1.98658 A14 1.68314 -0.00001 0.00000 -0.00004 -0.00004 1.68311 A15 1.75497 0.00002 0.00000 0.00031 0.00031 1.75528 A16 2.06259 0.00002 0.00000 0.00027 0.00027 2.06286 A17 2.06262 0.00001 0.00000 0.00025 0.00025 2.06286 A18 2.10363 -0.00004 0.00000 -0.00050 -0.00050 2.10313 A19 1.77752 0.00001 0.00000 -0.00002 -0.00002 1.77750 A20 1.75497 0.00002 0.00000 0.00031 0.00031 1.75528 A21 1.68314 -0.00001 0.00000 -0.00004 -0.00004 1.68311 A22 2.07709 -0.00003 0.00000 -0.00008 -0.00008 2.07701 A23 2.07502 0.00001 0.00000 -0.00017 -0.00017 2.07485 A24 1.98647 0.00001 0.00000 0.00011 0.00011 1.98658 A25 1.77756 0.00001 0.00000 0.00000 0.00000 1.77756 A26 1.68316 -0.00001 0.00000 -0.00011 -0.00011 1.68305 A27 1.75502 0.00001 0.00000 0.00028 0.00028 1.75530 A28 2.07502 0.00001 0.00000 -0.00012 -0.00012 2.07490 A29 2.07706 -0.00003 0.00000 -0.00012 -0.00012 2.07694 A30 1.98644 0.00001 0.00000 0.00015 0.00015 1.98658 D1 -0.31505 -0.00001 0.00000 -0.00035 -0.00035 -0.31540 D2 -2.87083 0.00000 0.00000 -0.00023 -0.00023 -2.87106 D3 1.59238 0.00001 0.00000 -0.00005 -0.00005 1.59233 D4 -3.10222 -0.00001 0.00000 -0.00047 -0.00047 -3.10269 D5 0.62518 0.00000 0.00000 -0.00035 -0.00035 0.62483 D6 -1.19479 0.00001 0.00000 -0.00018 -0.00018 -1.19496 D7 2.87094 0.00000 0.00000 0.00031 0.00031 2.87125 D8 0.31503 0.00001 0.00000 0.00053 0.00053 0.31556 D9 -1.59233 -0.00001 0.00000 0.00020 0.00020 -1.59213 D10 -0.62507 0.00000 0.00000 0.00043 0.00043 -0.62464 D11 3.10220 0.00001 0.00000 0.00065 0.00065 3.10285 D12 1.19485 -0.00001 0.00000 0.00032 0.00032 1.19516 D13 0.95896 0.00003 0.00000 0.00042 0.00042 0.95938 D14 -1.15921 0.00002 0.00000 0.00058 0.00058 -1.15863 D15 3.10385 0.00001 0.00000 0.00040 0.00040 3.10425 D16 3.10385 0.00001 0.00000 0.00040 0.00040 3.10425 D17 0.98568 0.00001 0.00000 0.00056 0.00056 0.98624 D18 -1.03444 -0.00001 0.00000 0.00038 0.00038 -1.03406 D19 -1.15921 0.00002 0.00000 0.00058 0.00058 -1.15863 D20 3.00580 0.00002 0.00000 0.00074 0.00074 3.00654 D21 0.98568 0.00001 0.00000 0.00056 0.00056 0.98624 D22 -0.95911 -0.00003 0.00000 -0.00069 -0.00069 -0.95981 D23 -3.10401 -0.00001 0.00000 -0.00072 -0.00072 -3.10472 D24 1.15904 -0.00002 0.00000 -0.00089 -0.00089 1.15815 D25 1.15904 -0.00002 0.00000 -0.00089 -0.00089 1.15815 D26 -0.98585 -0.00001 0.00000 -0.00091 -0.00091 -0.98676 D27 -3.00599 -0.00002 0.00000 -0.00108 -0.00108 -3.00707 D28 -3.10401 -0.00001 0.00000 -0.00072 -0.00072 -3.10472 D29 1.03429 0.00001 0.00000 -0.00074 -0.00074 1.03355 D30 -0.98585 -0.00001 0.00000 -0.00091 -0.00091 -0.98676 D31 -1.59233 -0.00001 0.00000 0.00020 0.00020 -1.59213 D32 0.31503 0.00001 0.00000 0.00053 0.00053 0.31556 D33 2.87094 0.00000 0.00000 0.00031 0.00031 2.87125 D34 1.19485 -0.00001 0.00000 0.00032 0.00032 1.19516 D35 3.10220 0.00001 0.00000 0.00065 0.00065 3.10285 D36 -0.62507 0.00000 0.00000 0.00043 0.00043 -0.62464 D37 1.59238 0.00001 0.00000 -0.00005 -0.00005 1.59233 D38 -2.87083 0.00000 0.00000 -0.00023 -0.00023 -2.87106 D39 -0.31505 -0.00001 0.00000 -0.00035 -0.00035 -0.31540 D40 -1.19479 0.00001 0.00000 -0.00018 -0.00018 -1.19496 D41 0.62518 0.00000 0.00000 -0.00035 -0.00035 0.62483 D42 -3.10222 -0.00001 0.00000 -0.00047 -0.00047 -3.10269 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001561 0.001800 YES RMS Displacement 0.000397 0.001200 YES Predicted change in Energy=-1.652863D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.3893 -DE/DX = -0.0001 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0743 -DE/DX = 0.0 ! ! R6 R(3,14) 2.0207 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R8 R(6,8) 1.076 -DE/DX = 0.0 ! ! R9 R(6,11) 2.0207 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3893 -DE/DX = -0.0001 ! ! R12 R(9,14) 1.3893 -DE/DX = -0.0001 ! ! R13 R(11,12) 1.076 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0743 -DE/DX = 0.0 ! ! R16 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1792 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1778 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5288 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0065 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.89 -DE/DX = 0.0 ! ! A6 A(1,3,14) 101.8467 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8144 -DE/DX = 0.0 ! ! A8 A(4,3,14) 100.5552 -DE/DX = 0.0 ! ! A9 A(5,3,14) 96.4381 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.8901 -DE/DX = 0.0 ! ! A11 A(1,6,8) 119.0083 -DE/DX = 0.0 ! ! A12 A(1,6,11) 101.8443 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8162 -DE/DX = 0.0 ! ! A14 A(7,6,11) 96.437 -DE/DX = 0.0 ! ! A15 A(8,6,11) 100.5522 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.1778 -DE/DX = 0.0 ! ! A17 A(10,9,14) 118.1792 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.5288 -DE/DX = 0.0 ! ! A19 A(6,11,9) 101.8443 -DE/DX = 0.0 ! ! A20 A(6,11,12) 100.5522 -DE/DX = 0.0 ! ! A21 A(6,11,13) 96.437 -DE/DX = 0.0 ! ! A22 A(9,11,12) 119.0083 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.8901 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.8162 -DE/DX = 0.0 ! ! A25 A(3,14,9) 101.8467 -DE/DX = 0.0 ! ! A26 A(3,14,15) 96.4381 -DE/DX = 0.0 ! ! A27 A(3,14,16) 100.5552 -DE/DX = 0.0 ! ! A28 A(9,14,15) 118.89 -DE/DX = 0.0 ! ! A29 A(9,14,16) 119.0065 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8144 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -18.0512 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -164.4866 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) 91.2369 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -177.7443 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 35.8203 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) -68.4562 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 164.4925 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 18.0498 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -91.2337 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -35.8141 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 177.7433 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) 68.4597 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) 54.9443 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) -66.4179 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) 177.8376 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) 177.8376 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) 56.4753 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) -59.2692 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) -66.4179 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) 172.2198 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) 56.4753 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) -54.9532 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) -177.8464 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) 66.4082 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) 66.4082 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) -56.4851 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) -172.2305 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) -177.8464 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) 59.2603 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) -56.4851 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) -91.2337 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 18.0498 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 164.4925 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) 68.4597 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 177.7433 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -35.8141 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) 91.2369 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -164.4866 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -18.0512 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) -68.4562 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) 35.8203 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) -177.7443 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.279281 1.412078 -0.000020 2 1 0 -1.281767 1.802589 -0.000067 3 6 0 0.255475 0.977524 1.206364 4 1 0 -0.200732 1.300479 2.125796 5 1 0 1.316341 0.824768 1.278785 6 6 0 0.255549 0.977520 -1.206352 7 1 0 1.316401 0.824667 -1.278673 8 1 0 -0.200586 1.300436 -2.125832 9 6 0 0.279281 -1.412078 -0.000020 10 1 0 1.281767 -1.802589 -0.000067 11 6 0 -0.255549 -0.977520 -1.206352 12 1 0 0.200586 -1.300436 -2.125832 13 1 0 -1.316401 -0.824667 -1.278673 14 6 0 -0.255475 -0.977524 1.206364 15 1 0 -1.316341 -0.824768 1.278785 16 1 0 0.200732 -1.300479 2.125796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075861 0.000000 3 C 1.389303 2.121161 0.000000 4 H 2.130192 2.437221 1.076002 0.000000 5 H 2.127506 3.056430 1.074251 1.801455 0.000000 6 C 1.389288 2.121132 2.412717 3.378714 2.706385 7 H 2.127489 3.056410 2.706352 3.757460 2.557458 8 H 2.130196 2.437209 3.378728 4.251628 3.757492 9 C 2.878862 3.573647 2.676962 3.479579 2.777466 10 H 3.573647 4.423688 3.199653 4.043035 2.922270 11 C 2.676934 3.199571 3.147149 4.036768 3.448911 12 H 3.479523 4.042896 4.036787 5.000216 4.165672 13 H 2.777337 2.922072 3.448783 4.165498 4.023998 14 C 2.676962 3.199653 2.020714 2.457163 2.392511 15 H 2.777466 2.922270 2.392511 2.545327 3.106765 16 H 3.479579 4.043035 2.457163 2.631759 2.545327 6 7 8 9 10 6 C 0.000000 7 H 1.074245 0.000000 8 H 1.076001 1.801468 0.000000 9 C 2.676934 2.777337 3.479523 0.000000 10 H 3.199571 2.922072 4.042896 1.075861 0.000000 11 C 2.020743 2.392516 2.457142 1.389288 2.121132 12 H 2.457142 2.545346 2.631629 2.130196 2.437209 13 H 2.392516 3.106759 2.545346 2.127489 3.056410 14 C 3.147149 3.448783 4.036787 1.389303 2.121161 15 H 3.448911 4.023998 4.165672 2.127506 3.056430 16 H 4.036768 4.165498 5.000216 2.130192 2.437221 11 12 13 14 15 11 C 0.000000 12 H 1.076001 0.000000 13 H 1.074245 1.801468 0.000000 14 C 2.412717 3.378728 2.706352 0.000000 15 H 2.706385 3.757492 2.557458 1.074251 0.000000 16 H 3.378714 4.251628 3.757460 1.076002 1.801455 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.265200 1.414790 -0.000018 2 1 0 -1.263747 1.815268 -0.000066 3 6 0 0.265200 0.974931 1.206366 4 1 0 -0.187768 1.302414 2.125798 5 1 0 1.324492 0.811615 1.278786 6 6 0 0.265274 0.974926 -1.206351 7 1 0 1.324551 0.811513 -1.278672 8 1 0 -0.187622 1.302369 -2.125831 9 6 0 0.265200 -1.414790 -0.000018 10 1 0 1.263747 -1.815268 -0.000066 11 6 0 -0.265274 -0.974926 -1.206351 12 1 0 0.187622 -1.302369 -2.125831 13 1 0 -1.324551 -0.811513 -1.278672 14 6 0 -0.265200 -0.974931 1.206366 15 1 0 -1.324492 -0.811615 1.278786 16 1 0 0.187768 -1.302414 2.125798 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895941 4.0334885 2.4711745 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17064 -11.17001 -11.16993 -11.16972 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10048 -1.03222 -0.95522 -0.87205 Alpha occ. eigenvalues -- -0.76461 -0.74762 -0.65465 -0.63082 -0.60685 Alpha occ. eigenvalues -- -0.57227 -0.52888 -0.50788 -0.50752 -0.50303 Alpha occ. eigenvalues -- -0.47894 -0.33705 -0.28107 Alpha virt. eigenvalues -- 0.14419 0.20667 0.27998 0.28795 0.30966 Alpha virt. eigenvalues -- 0.32790 0.33101 0.34107 0.37751 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38816 0.41871 0.53032 0.53980 Alpha virt. eigenvalues -- 0.57309 0.57364 0.87996 0.88832 0.89376 Alpha virt. eigenvalues -- 0.93607 0.97941 0.98263 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07486 1.09162 1.12137 1.14687 1.20027 Alpha virt. eigenvalues -- 1.26115 1.28951 1.29578 1.31540 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38372 1.40630 1.41957 1.43375 Alpha virt. eigenvalues -- 1.45972 1.48825 1.61273 1.62752 1.67665 Alpha virt. eigenvalues -- 1.77720 1.95817 2.00059 2.28256 2.30776 Alpha virt. eigenvalues -- 2.75352 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303584 0.407693 0.438471 -0.044486 -0.049697 0.438494 2 H 0.407693 0.468773 -0.042395 -0.002380 0.002274 -0.042400 3 C 0.438471 -0.042395 5.372922 0.387630 0.397061 -0.112722 4 H -0.044486 -0.002380 0.387630 0.471788 -0.024086 0.003382 5 H -0.049697 0.002274 0.397061 -0.024086 0.474376 0.000558 6 C 0.438494 -0.042400 -0.112722 0.003382 0.000558 5.372946 7 H -0.049699 0.002274 0.000558 -0.000042 0.001851 0.397064 8 H -0.044485 -0.002379 0.003382 -0.000062 -0.000042 0.387631 9 C -0.052703 0.000010 -0.055773 0.001084 -0.006375 -0.055775 10 H 0.000010 0.000004 0.000219 -0.000016 0.000397 0.000218 11 C -0.055775 0.000218 -0.018448 0.000187 0.000460 0.093316 12 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010548 13 H -0.006377 0.000397 0.000460 -0.000011 -0.000005 -0.020978 14 C -0.055773 0.000219 0.093360 -0.010549 -0.020979 -0.018448 15 H -0.006375 0.000397 -0.020979 -0.000563 0.000957 0.000460 16 H 0.001084 -0.000016 -0.010549 -0.000291 -0.000563 0.000187 7 8 9 10 11 12 1 C -0.049699 -0.044485 -0.052703 0.000010 -0.055775 0.001084 2 H 0.002274 -0.002379 0.000010 0.000004 0.000218 -0.000016 3 C 0.000558 0.003382 -0.055773 0.000219 -0.018448 0.000187 4 H -0.000042 -0.000062 0.001084 -0.000016 0.000187 0.000000 5 H 0.001851 -0.000042 -0.006375 0.000397 0.000460 -0.000011 6 C 0.397064 0.387631 -0.055775 0.000218 0.093316 -0.010548 7 H 0.474370 -0.024084 -0.006377 0.000397 -0.020978 -0.000563 8 H -0.024084 0.471777 0.001084 -0.000016 -0.010548 -0.000291 9 C -0.006377 0.001084 5.303584 0.407693 0.438494 -0.044485 10 H 0.000397 -0.000016 0.407693 0.468773 -0.042400 -0.002379 11 C -0.020978 -0.010548 0.438494 -0.042400 5.372946 0.387631 12 H -0.000563 -0.000291 -0.044485 -0.002379 0.387631 0.471777 13 H 0.000957 -0.000563 -0.049699 0.002274 0.397064 -0.024084 14 C 0.000460 0.000187 0.438471 -0.042395 -0.112722 0.003382 15 H -0.000005 -0.000011 -0.049697 0.002274 0.000558 -0.000042 16 H -0.000011 0.000000 -0.044486 -0.002380 0.003382 -0.000062 13 14 15 16 1 C -0.006377 -0.055773 -0.006375 0.001084 2 H 0.000397 0.000219 0.000397 -0.000016 3 C 0.000460 0.093360 -0.020979 -0.010549 4 H -0.000011 -0.010549 -0.000563 -0.000291 5 H -0.000005 -0.020979 0.000957 -0.000563 6 C -0.020978 -0.018448 0.000460 0.000187 7 H 0.000957 0.000460 -0.000005 -0.000011 8 H -0.000563 0.000187 -0.000011 0.000000 9 C -0.049699 0.438471 -0.049697 -0.044486 10 H 0.002274 -0.042395 0.002274 -0.002380 11 C 0.397064 -0.112722 0.000558 0.003382 12 H -0.024084 0.003382 -0.000042 -0.000062 13 H 0.474370 0.000558 0.001851 -0.000042 14 C 0.000558 5.372922 0.397061 0.387630 15 H 0.001851 0.397061 0.474376 -0.024086 16 H -0.000042 0.387630 -0.024086 0.471788 Mulliken charges: 1 1 C -0.225049 2 H 0.207327 3 C -0.433384 4 H 0.218416 5 H 0.223825 6 C -0.433384 7 H 0.223828 8 H 0.218421 9 C -0.225049 10 H 0.207327 11 C -0.433384 12 H 0.218421 13 H 0.223828 14 C -0.433384 15 H 0.223825 16 H 0.218416 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017721 3 C 0.008857 6 C 0.008865 9 C -0.017721 11 C 0.008865 14 C 0.008857 Electronic spatial extent (au): = 569.9646 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.9122 YY= -44.3414 ZZ= -35.6387 XY= -2.0896 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0519 YY= -5.3773 ZZ= 3.3254 XY= -2.0896 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0011 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0001 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0002 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -86.6026 YYYY= -404.2043 ZZZZ= -308.3045 XXXY= -3.8242 XXXZ= 0.0000 YYYX= -14.8409 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -73.6555 XXZZ= -68.8996 YYZZ= -111.4366 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -4.3989 N-N= 2.317453378643D+02 E-N=-1.001830672683D+03 KE= 2.312257311323D+02 Symmetry A KE= 1.160242584224D+02 Symmetry B KE= 1.152014727099D+02 1|1| IMPERIAL COLLEGE-CHWS-289|FTS|RHF|3-21G|C6H10|AM2912|20-Jan-2015| 0||# opt=(ts,modredundant,noeigen) freq hf/3-21g geom=connectivity||ch air(b)||0,1|C,-0.2792808109,1.4120777014,-0.0000196675|H,-1.28176706,1 .8025889968,-0.0000673998|C,0.2554753276,0.9775241337,1.2063644262|H,- 0.200732446,1.3004790781,2.1257959359|H,1.3163411972,0.8247683473,1.27 87847186|C,0.2555488081,0.9775198238,-1.2063523169|H,1.3164014638,0.82 46669628,-1.2786732407|H,-0.2005859726,1.3004358587,-2.1258324556|C,0. 2792808109,-1.4120777014,-0.0000196675|H,1.28176706,-1.8025889968,-0.0 000673998|C,-0.2555488081,-0.9775198238,-1.2063523169|H,0.2005859726,- 1.3004358587,-2.1258324556|H,-1.3164014638,-0.8246669628,-1.2786732407 |C,-0.2554753276,-0.9775241337,1.2063644262|H,-1.3163411972,-0.8247683 473,1.2787847186|H,0.200732446,-1.3004790781,2.1257959359||Version=EM6 4W-G09RevD.01|State=1-A|HF=-231.6193223|RMSD=9.790e-009|RMSF=2.140e-00 5|Dipole=0.,0.,-0.0000497|Quadrupole=1.5559587,-4.0283049,2.4723462,-1 .4982697,0.,0.|PG=C02 [X(C6H10)]||@ QED = W**5 (WHICH WAS WHAT WE WANTED) Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 20 16:07:16 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\chair(b)am.chk" -------- chair(b) -------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.2792808109,1.4120777014,-0.0000196675 H,0,-1.28176706,1.8025889968,-0.0000673998 C,0,0.2554753276,0.9775241337,1.2063644262 H,0,-0.200732446,1.3004790781,2.1257959359 H,0,1.3163411972,0.8247683473,1.2787847186 C,0,0.2555488081,0.9775198238,-1.2063523169 H,0,1.3164014638,0.8246669628,-1.2786732407 H,0,-0.2005859726,1.3004358587,-2.1258324556 C,0,0.2792808109,-1.4120777014,-0.0000196675 H,0,1.28176706,-1.8025889968,-0.0000673998 C,0,-0.2555488081,-0.9775198238,-1.2063523169 H,0,0.2005859726,-1.3004358587,-2.1258324556 H,0,-1.3164014638,-0.8246669628,-1.2786732407 C,0,-0.2554753276,-0.9775241337,1.2063644262 H,0,-1.3163411972,-0.8247683473,1.2787847186 H,0,0.200732446,-1.3004790781,2.1257959359 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0743 calculate D2E/DX2 analytically ! ! R6 R(3,14) 2.0207 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R9 R(6,11) 2.0207 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0742 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0743 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1792 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1778 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.5288 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.0065 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.89 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 101.8467 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.8144 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 100.5552 calculate D2E/DX2 analytically ! ! A9 A(5,3,14) 96.4381 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 118.8901 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 119.0083 calculate D2E/DX2 analytically ! ! A12 A(1,6,11) 101.8443 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8162 calculate D2E/DX2 analytically ! ! A14 A(7,6,11) 96.437 calculate D2E/DX2 analytically ! ! A15 A(8,6,11) 100.5522 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 118.1778 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 118.1792 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 120.5288 calculate D2E/DX2 analytically ! ! A19 A(6,11,9) 101.8443 calculate D2E/DX2 analytically ! ! A20 A(6,11,12) 100.5522 calculate D2E/DX2 analytically ! ! A21 A(6,11,13) 96.437 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 119.0083 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 118.8901 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.8162 calculate D2E/DX2 analytically ! ! A25 A(3,14,9) 101.8467 calculate D2E/DX2 analytically ! ! A26 A(3,14,15) 96.4381 calculate D2E/DX2 analytically ! ! A27 A(3,14,16) 100.5552 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 118.89 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 119.0065 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8144 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -18.0512 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -164.4866 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) 91.2369 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) -177.7443 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 35.8203 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) -68.4562 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 164.4925 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 18.0498 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -91.2337 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) -35.8141 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) 177.7433 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,11) 68.4597 calculate D2E/DX2 analytically ! ! D13 D(1,3,14,9) 54.9443 calculate D2E/DX2 analytically ! ! D14 D(1,3,14,15) -66.4179 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,16) 177.8376 calculate D2E/DX2 analytically ! ! D16 D(4,3,14,9) 177.8376 calculate D2E/DX2 analytically ! ! D17 D(4,3,14,15) 56.4753 calculate D2E/DX2 analytically ! ! D18 D(4,3,14,16) -59.2692 calculate D2E/DX2 analytically ! ! D19 D(5,3,14,9) -66.4179 calculate D2E/DX2 analytically ! ! D20 D(5,3,14,15) 172.2198 calculate D2E/DX2 analytically ! ! D21 D(5,3,14,16) 56.4753 calculate D2E/DX2 analytically ! ! D22 D(1,6,11,9) -54.9532 calculate D2E/DX2 analytically ! ! D23 D(1,6,11,12) -177.8464 calculate D2E/DX2 analytically ! ! D24 D(1,6,11,13) 66.4082 calculate D2E/DX2 analytically ! ! D25 D(7,6,11,9) 66.4082 calculate D2E/DX2 analytically ! ! D26 D(7,6,11,12) -56.4851 calculate D2E/DX2 analytically ! ! D27 D(7,6,11,13) -172.2305 calculate D2E/DX2 analytically ! ! D28 D(8,6,11,9) -177.8464 calculate D2E/DX2 analytically ! ! D29 D(8,6,11,12) 59.2603 calculate D2E/DX2 analytically ! ! D30 D(8,6,11,13) -56.4851 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,6) -91.2337 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) 18.0498 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) 164.4925 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,6) 68.4597 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) 177.7433 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) -35.8141 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,3) 91.2369 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) -164.4866 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) -18.0512 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,3) -68.4562 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) 35.8203 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) -177.7443 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 -0.279281 1.412078 -0.000020 2 1 0 -1.281767 1.802589 -0.000067 3 6 0 0.255475 0.977524 1.206364 4 1 0 -0.200732 1.300479 2.125796 5 1 0 1.316341 0.824768 1.278785 6 6 0 0.255549 0.977520 -1.206352 7 1 0 1.316401 0.824667 -1.278673 8 1 0 -0.200586 1.300436 -2.125832 9 6 0 0.279281 -1.412078 -0.000020 10 1 0 1.281767 -1.802589 -0.000067 11 6 0 -0.255549 -0.977520 -1.206352 12 1 0 0.200586 -1.300436 -2.125832 13 1 0 -1.316401 -0.824667 -1.278673 14 6 0 -0.255475 -0.977524 1.206364 15 1 0 -1.316341 -0.824768 1.278785 16 1 0 0.200732 -1.300479 2.125796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075861 0.000000 3 C 1.389303 2.121161 0.000000 4 H 2.130192 2.437221 1.076002 0.000000 5 H 2.127506 3.056430 1.074251 1.801455 0.000000 6 C 1.389288 2.121132 2.412717 3.378714 2.706385 7 H 2.127489 3.056410 2.706352 3.757460 2.557458 8 H 2.130196 2.437209 3.378728 4.251628 3.757492 9 C 2.878862 3.573647 2.676962 3.479579 2.777466 10 H 3.573647 4.423688 3.199653 4.043035 2.922270 11 C 2.676934 3.199571 3.147149 4.036768 3.448911 12 H 3.479523 4.042896 4.036787 5.000216 4.165672 13 H 2.777337 2.922072 3.448783 4.165498 4.023998 14 C 2.676962 3.199653 2.020714 2.457163 2.392511 15 H 2.777466 2.922270 2.392511 2.545327 3.106765 16 H 3.479579 4.043035 2.457163 2.631759 2.545327 6 7 8 9 10 6 C 0.000000 7 H 1.074245 0.000000 8 H 1.076001 1.801468 0.000000 9 C 2.676934 2.777337 3.479523 0.000000 10 H 3.199571 2.922072 4.042896 1.075861 0.000000 11 C 2.020743 2.392516 2.457142 1.389288 2.121132 12 H 2.457142 2.545346 2.631629 2.130196 2.437209 13 H 2.392516 3.106759 2.545346 2.127489 3.056410 14 C 3.147149 3.448783 4.036787 1.389303 2.121161 15 H 3.448911 4.023998 4.165672 2.127506 3.056430 16 H 4.036768 4.165498 5.000216 2.130192 2.437221 11 12 13 14 15 11 C 0.000000 12 H 1.076001 0.000000 13 H 1.074245 1.801468 0.000000 14 C 2.412717 3.378728 2.706352 0.000000 15 H 2.706385 3.757492 2.557458 1.074251 0.000000 16 H 3.378714 4.251628 3.757460 1.076002 1.801455 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.265200 1.414790 -0.000018 2 1 0 -1.263747 1.815268 -0.000066 3 6 0 0.265200 0.974931 1.206366 4 1 0 -0.187768 1.302414 2.125798 5 1 0 1.324492 0.811615 1.278786 6 6 0 0.265274 0.974926 -1.206351 7 1 0 1.324551 0.811513 -1.278672 8 1 0 -0.187622 1.302369 -2.125831 9 6 0 0.265200 -1.414790 -0.000018 10 1 0 1.263747 -1.815268 -0.000066 11 6 0 -0.265274 -0.974926 -1.206351 12 1 0 0.187622 -1.302369 -2.125831 13 1 0 -1.324551 -0.811513 -1.278672 14 6 0 -0.265200 -0.974931 1.206366 15 1 0 -1.324492 -0.811615 1.278786 16 1 0 0.187768 -1.302414 2.125798 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895941 4.0334885 2.4711745 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7453378643 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.94D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\chair(b)am.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 (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322327 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in symmetry-blocked form, NReq=5785819. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.73D+01 3.50D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.62D-01 1.61D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 7.01D-03 2.67D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.06D-04 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.66D-08 6.68D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.10D-10 5.47D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 8.53D-12 7.73D-07. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.23D-12 3.17D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.77D-14 7.87D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=5786187. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 6.98D-02 1.25D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 4.69D-03 3.00D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 7.76D-05 2.30D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 5.90D-07 1.80D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 4.65D-09 1.99D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 4.11D-11 1.49D-06. 23 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 3.42D-13 1.21D-07. 4 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 2.64D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 171 with 27 vectors. Isotropic polarizability for W= 0.000000 61.63 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 (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17064 -11.17001 -11.16993 -11.16972 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10048 -1.03222 -0.95522 -0.87205 Alpha occ. eigenvalues -- -0.76461 -0.74762 -0.65465 -0.63082 -0.60685 Alpha occ. eigenvalues -- -0.57227 -0.52888 -0.50788 -0.50752 -0.50303 Alpha occ. eigenvalues -- -0.47894 -0.33705 -0.28107 Alpha virt. eigenvalues -- 0.14419 0.20667 0.27998 0.28795 0.30966 Alpha virt. eigenvalues -- 0.32790 0.33101 0.34107 0.37751 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38816 0.41871 0.53032 0.53980 Alpha virt. eigenvalues -- 0.57309 0.57364 0.87996 0.88832 0.89376 Alpha virt. eigenvalues -- 0.93607 0.97941 0.98263 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07486 1.09162 1.12137 1.14687 1.20027 Alpha virt. eigenvalues -- 1.26115 1.28951 1.29578 1.31540 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38372 1.40630 1.41957 1.43375 Alpha virt. eigenvalues -- 1.45972 1.48825 1.61273 1.62752 1.67665 Alpha virt. eigenvalues -- 1.77720 1.95817 2.00059 2.28256 2.30776 Alpha virt. eigenvalues -- 2.75352 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303584 0.407693 0.438471 -0.044486 -0.049697 0.438494 2 H 0.407693 0.468773 -0.042395 -0.002380 0.002274 -0.042400 3 C 0.438471 -0.042395 5.372922 0.387630 0.397061 -0.112722 4 H -0.044486 -0.002380 0.387630 0.471788 -0.024086 0.003382 5 H -0.049697 0.002274 0.397061 -0.024086 0.474376 0.000558 6 C 0.438494 -0.042400 -0.112722 0.003382 0.000558 5.372946 7 H -0.049699 0.002274 0.000558 -0.000042 0.001851 0.397064 8 H -0.044485 -0.002379 0.003382 -0.000062 -0.000042 0.387631 9 C -0.052703 0.000010 -0.055773 0.001084 -0.006375 -0.055775 10 H 0.000010 0.000004 0.000219 -0.000016 0.000397 0.000218 11 C -0.055775 0.000218 -0.018448 0.000187 0.000460 0.093316 12 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010548 13 H -0.006377 0.000397 0.000460 -0.000011 -0.000005 -0.020978 14 C -0.055773 0.000219 0.093360 -0.010549 -0.020979 -0.018448 15 H -0.006375 0.000397 -0.020979 -0.000563 0.000957 0.000460 16 H 0.001084 -0.000016 -0.010549 -0.000291 -0.000563 0.000187 7 8 9 10 11 12 1 C -0.049699 -0.044485 -0.052703 0.000010 -0.055775 0.001084 2 H 0.002274 -0.002379 0.000010 0.000004 0.000218 -0.000016 3 C 0.000558 0.003382 -0.055773 0.000219 -0.018448 0.000187 4 H -0.000042 -0.000062 0.001084 -0.000016 0.000187 0.000000 5 H 0.001851 -0.000042 -0.006375 0.000397 0.000460 -0.000011 6 C 0.397064 0.387631 -0.055775 0.000218 0.093316 -0.010548 7 H 0.474370 -0.024084 -0.006377 0.000397 -0.020978 -0.000563 8 H -0.024084 0.471777 0.001084 -0.000016 -0.010548 -0.000291 9 C -0.006377 0.001084 5.303584 0.407693 0.438494 -0.044485 10 H 0.000397 -0.000016 0.407693 0.468773 -0.042400 -0.002379 11 C -0.020978 -0.010548 0.438494 -0.042400 5.372946 0.387631 12 H -0.000563 -0.000291 -0.044485 -0.002379 0.387631 0.471777 13 H 0.000957 -0.000563 -0.049699 0.002274 0.397064 -0.024084 14 C 0.000460 0.000187 0.438471 -0.042395 -0.112722 0.003382 15 H -0.000005 -0.000011 -0.049697 0.002274 0.000558 -0.000042 16 H -0.000011 0.000000 -0.044486 -0.002380 0.003382 -0.000062 13 14 15 16 1 C -0.006377 -0.055773 -0.006375 0.001084 2 H 0.000397 0.000219 0.000397 -0.000016 3 C 0.000460 0.093360 -0.020979 -0.010549 4 H -0.000011 -0.010549 -0.000563 -0.000291 5 H -0.000005 -0.020979 0.000957 -0.000563 6 C -0.020978 -0.018448 0.000460 0.000187 7 H 0.000957 0.000460 -0.000005 -0.000011 8 H -0.000563 0.000187 -0.000011 0.000000 9 C -0.049699 0.438471 -0.049697 -0.044486 10 H 0.002274 -0.042395 0.002274 -0.002380 11 C 0.397064 -0.112722 0.000558 0.003382 12 H -0.024084 0.003382 -0.000042 -0.000062 13 H 0.474370 0.000558 0.001851 -0.000042 14 C 0.000558 5.372922 0.397061 0.387630 15 H 0.001851 0.397061 0.474376 -0.024086 16 H -0.000042 0.387630 -0.024086 0.471788 Mulliken charges: 1 1 C -0.225049 2 H 0.207327 3 C -0.433384 4 H 0.218416 5 H 0.223825 6 C -0.433384 7 H 0.223828 8 H 0.218421 9 C -0.225049 10 H 0.207327 11 C -0.433384 12 H 0.218421 13 H 0.223828 14 C -0.433384 15 H 0.223825 16 H 0.218416 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017721 3 C 0.008857 6 C 0.008865 9 C -0.017721 11 C 0.008865 14 C 0.008857 APT charges: 1 1 C -0.212417 2 H 0.027392 3 C 0.084237 4 H 0.017986 5 H -0.009715 6 C 0.084224 7 H -0.009710 8 H 0.018002 9 C -0.212417 10 H 0.027392 11 C 0.084224 12 H 0.018002 13 H -0.009710 14 C 0.084237 15 H -0.009715 16 H 0.017986 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.185025 3 C 0.092508 6 C 0.092517 9 C -0.185025 11 C 0.092517 14 C 0.092508 Electronic spatial extent (au): = 569.9646 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.9122 YY= -44.3414 ZZ= -35.6387 XY= -2.0896 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0519 YY= -5.3773 ZZ= 3.3254 XY= -2.0896 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0011 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0001 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0002 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -86.6026 YYYY= -404.2043 ZZZZ= -308.3045 XXXY= -3.8242 XXXZ= 0.0000 YYYX= -14.8409 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -73.6555 XXZZ= -68.8996 YYZZ= -111.4366 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -4.3989 N-N= 2.317453378643D+02 E-N=-1.001830672712D+03 KE= 2.312257311354D+02 Symmetry A KE= 1.160242584274D+02 Symmetry B KE= 1.152014727080D+02 Exact polarizability: 49.668 -5.667 64.256 0.000 0.000 70.958 Approx polarizability: 45.751 -7.231 63.984 0.000 0.000 69.211 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.8840 0.0012 0.0012 0.0012 2.2086 5.6938 Low frequencies --- 8.2868 209.6329 395.8885 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.4508706 8.0419094 2.5534073 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 0.0067525 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.8840 209.6329 395.8885 Red. masses -- 9.8847 2.2192 6.7692 Frc consts -- 3.8958 0.0575 0.6251 IR Inten -- 5.8313 1.5757 0.0000 Raman Activ -- 0.0000 0.0000 16.9667 Depolar (P) -- 0.2438 0.3216 0.3829 Depolar (U) -- 0.3920 0.4867 0.5538 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.13 0.00 0.00 0.06 0.01 0.20 0.00 2 1 0.00 0.00 0.05 0.00 0.00 0.21 0.04 0.26 0.00 3 6 0.06 0.43 -0.07 0.15 -0.04 -0.03 0.05 0.33 0.00 4 1 -0.04 0.00 0.02 0.33 -0.02 0.05 0.02 0.25 0.01 5 1 -0.05 -0.20 -0.05 0.15 -0.17 -0.20 0.01 0.16 -0.02 6 6 -0.06 -0.43 -0.07 -0.15 0.04 -0.03 0.05 0.33 0.00 7 1 0.05 0.20 -0.05 -0.15 0.17 -0.20 0.01 0.16 0.02 8 1 0.04 0.00 0.02 -0.33 0.02 0.05 0.02 0.25 -0.01 9 6 0.00 0.00 0.13 0.00 0.00 0.06 -0.01 -0.20 0.00 10 1 0.00 0.00 0.05 0.00 0.00 0.21 -0.04 -0.26 0.00 11 6 0.06 0.43 -0.07 0.15 -0.04 -0.03 -0.05 -0.33 0.00 12 1 -0.04 0.00 0.02 0.33 -0.02 0.05 -0.02 -0.25 -0.01 13 1 -0.05 -0.20 -0.05 0.15 -0.17 -0.20 -0.01 -0.16 0.02 14 6 -0.06 -0.43 -0.07 -0.15 0.04 -0.03 -0.05 -0.33 0.00 15 1 0.05 0.20 -0.05 -0.15 0.17 -0.20 -0.01 -0.16 -0.02 16 1 0.04 0.00 0.02 -0.33 0.02 0.05 -0.02 -0.25 0.01 4 5 6 B B A Frequencies -- 419.1649 421.9378 496.9469 Red. masses -- 4.3771 1.9979 1.8040 Frc consts -- 0.4531 0.2096 0.2625 IR Inten -- 0.0000 6.3642 0.0000 Raman Activ -- 17.2348 0.0000 3.8873 Depolar (P) -- 0.7500 0.7500 0.5427 Depolar (U) -- 0.8571 0.8571 0.7035 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.12 0.14 0.09 0.00 -0.11 0.00 0.00 2 1 0.00 0.00 0.11 0.25 0.37 0.00 -0.15 -0.10 0.00 3 6 0.04 0.20 0.17 -0.06 -0.05 0.05 0.06 0.00 -0.09 4 1 -0.05 0.16 0.14 -0.16 0.02 -0.02 0.28 -0.06 0.04 5 1 0.05 0.26 0.23 -0.09 -0.18 0.24 0.08 -0.03 -0.36 6 6 -0.04 -0.20 0.17 -0.06 -0.05 -0.05 0.06 0.00 0.09 7 1 -0.05 -0.26 0.23 -0.09 -0.18 -0.24 0.08 -0.03 0.36 8 1 0.05 -0.16 0.14 -0.16 0.02 0.02 0.28 -0.06 -0.04 9 6 0.00 0.00 -0.12 0.14 0.09 0.00 0.11 0.00 0.00 10 1 0.00 0.00 -0.11 0.25 0.37 0.00 0.15 0.10 0.00 11 6 -0.04 -0.20 -0.17 -0.06 -0.05 0.05 -0.06 0.00 0.09 12 1 0.05 -0.16 -0.14 -0.16 0.02 -0.02 -0.28 0.06 -0.04 13 1 -0.05 -0.26 -0.23 -0.09 -0.18 0.24 -0.08 0.03 0.36 14 6 0.04 0.20 -0.17 -0.06 -0.05 -0.05 -0.06 0.00 -0.09 15 1 0.05 0.26 -0.23 -0.09 -0.18 -0.24 -0.08 0.03 -0.36 16 1 -0.05 0.16 -0.14 -0.16 0.02 0.02 -0.28 0.06 0.04 7 8 9 B A B Frequencies -- 527.9391 574.7043 876.1772 Red. masses -- 1.5776 2.6357 1.6031 Frc consts -- 0.2591 0.5129 0.7251 IR Inten -- 1.2930 0.0000 171.5337 Raman Activ -- 0.0000 36.1810 0.0000 Depolar (P) -- 0.7500 0.7495 0.7500 Depolar (U) -- 0.8571 0.8568 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.10 0.00 -0.01 0.22 0.00 0.02 0.15 0.00 2 1 0.06 0.36 0.00 0.13 0.58 0.00 -0.18 -0.33 0.00 3 6 0.00 -0.05 -0.07 -0.09 -0.06 -0.05 0.01 -0.04 -0.02 4 1 0.24 0.00 0.03 0.02 -0.06 0.01 -0.12 -0.36 0.03 5 1 -0.01 -0.19 -0.27 -0.09 -0.11 -0.11 0.03 0.14 0.03 6 6 0.00 -0.05 0.07 -0.09 -0.06 0.05 0.01 -0.04 0.02 7 1 -0.01 -0.19 0.27 -0.09 -0.11 0.11 0.03 0.14 -0.03 8 1 0.24 0.00 -0.03 0.02 -0.06 -0.01 -0.12 -0.36 -0.03 9 6 -0.05 0.10 0.00 0.01 -0.22 0.00 0.02 0.15 0.00 10 1 0.06 0.36 0.00 -0.13 -0.58 0.00 -0.18 -0.33 0.00 11 6 0.00 -0.05 -0.07 0.09 0.06 0.05 0.01 -0.04 -0.02 12 1 0.24 0.00 0.03 -0.02 0.06 -0.01 -0.12 -0.36 0.03 13 1 -0.01 -0.19 -0.27 0.09 0.11 0.11 0.03 0.14 0.03 14 6 0.00 -0.05 0.07 0.09 0.06 -0.05 0.01 -0.04 0.02 15 1 -0.01 -0.19 0.27 0.09 0.11 -0.11 0.03 0.14 -0.03 16 1 0.24 0.00 -0.03 -0.02 0.06 0.01 -0.12 -0.36 -0.03 10 11 12 A A B Frequencies -- 876.6065 905.2713 909.6208 Red. masses -- 1.3916 1.1817 1.1446 Frc consts -- 0.6300 0.5706 0.5580 IR Inten -- 0.0000 30.1260 0.0000 Raman Activ -- 9.7567 0.0000 0.7362 Depolar (P) -- 0.7227 0.3405 0.7500 Depolar (U) -- 0.8390 0.5080 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.11 0.00 0.00 0.00 0.06 0.00 0.00 -0.02 2 1 0.16 0.41 0.00 0.00 0.00 0.11 0.00 0.00 0.06 3 6 -0.02 0.01 0.04 -0.01 -0.02 -0.04 0.04 -0.02 -0.03 4 1 0.16 0.31 0.02 -0.17 -0.42 0.02 -0.26 -0.20 -0.11 5 1 -0.04 -0.14 -0.06 -0.05 -0.18 0.03 0.08 0.29 0.20 6 6 -0.02 0.01 -0.04 0.01 0.02 -0.04 -0.04 0.02 -0.03 7 1 -0.04 -0.14 0.06 0.05 0.18 0.03 -0.08 -0.29 0.20 8 1 0.16 0.31 -0.02 0.17 0.42 0.02 0.26 0.20 -0.11 9 6 0.05 0.11 0.00 0.00 0.00 0.06 0.00 0.00 0.02 10 1 -0.16 -0.41 0.00 0.00 0.00 0.11 0.00 0.00 -0.06 11 6 0.02 -0.01 -0.04 -0.01 -0.02 -0.04 -0.04 0.02 0.03 12 1 -0.16 -0.31 -0.02 -0.17 -0.42 0.02 0.26 0.20 0.11 13 1 0.04 0.14 0.06 -0.05 -0.18 0.03 -0.08 -0.29 -0.20 14 6 0.02 -0.01 0.04 0.01 0.02 -0.04 0.04 -0.02 0.03 15 1 0.04 0.14 -0.06 0.05 0.18 0.03 0.08 0.29 -0.20 16 1 -0.16 -0.31 0.02 0.17 0.42 0.02 -0.26 -0.20 0.11 13 14 15 A A B Frequencies -- 1019.0838 1087.1305 1097.1576 Red. masses -- 1.2972 1.9481 1.2743 Frc consts -- 0.7938 1.3565 0.9037 IR Inten -- 3.5094 0.0000 38.4060 Raman Activ -- 0.0000 36.3224 0.0000 Depolar (P) -- 0.7010 0.1277 0.7500 Depolar (U) -- 0.8242 0.2265 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 -0.10 0.00 -0.03 -0.04 0.00 2 1 0.00 0.00 0.20 0.19 0.33 0.00 0.16 0.42 0.00 3 6 0.08 0.00 -0.01 0.02 0.03 -0.12 0.02 -0.01 -0.06 4 1 -0.23 -0.01 -0.15 -0.28 -0.14 -0.22 -0.20 -0.11 -0.14 5 1 0.10 0.24 0.29 -0.01 -0.02 0.09 0.05 0.24 0.08 6 6 -0.08 0.00 -0.01 0.02 0.03 0.12 0.02 -0.01 0.06 7 1 -0.10 -0.24 0.29 -0.01 -0.02 -0.09 0.05 0.24 -0.08 8 1 0.23 0.01 -0.15 -0.28 -0.14 0.22 -0.20 -0.11 0.14 9 6 0.00 0.00 -0.02 0.00 0.10 0.00 -0.03 -0.04 0.00 10 1 0.00 0.00 0.20 -0.19 -0.33 0.00 0.16 0.42 0.00 11 6 0.08 0.00 -0.01 -0.02 -0.03 0.12 0.02 -0.01 -0.06 12 1 -0.23 -0.01 -0.15 0.28 0.14 0.22 -0.20 -0.11 -0.14 13 1 0.10 0.24 0.29 0.01 0.02 -0.09 0.05 0.24 0.08 14 6 -0.08 0.00 -0.01 -0.02 -0.03 -0.12 0.02 -0.01 0.06 15 1 -0.10 -0.24 0.29 0.01 0.02 0.09 0.05 0.24 -0.08 16 1 0.23 0.01 -0.15 0.28 0.14 -0.22 -0.20 -0.11 0.14 16 17 18 B B A Frequencies -- 1107.3633 1135.2412 1137.1398 Red. masses -- 1.0525 1.7014 1.0261 Frc consts -- 0.7604 1.2919 0.7817 IR Inten -- 0.0000 4.3478 2.7743 Raman Activ -- 3.5510 0.0000 0.0000 Depolar (P) -- 0.7500 0.7500 0.1586 Depolar (U) -- 0.8571 0.8571 0.2738 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.07 -0.01 0.00 0.00 0.00 0.00 2 1 0.00 0.00 -0.26 0.06 0.32 0.00 0.00 0.00 0.16 3 6 -0.03 0.01 0.01 0.02 0.02 0.11 -0.01 -0.01 -0.01 4 1 0.10 -0.26 0.16 0.09 -0.31 0.26 -0.05 0.24 -0.12 5 1 0.03 0.23 -0.25 0.04 0.04 -0.02 -0.08 -0.35 0.18 6 6 0.03 -0.01 0.01 0.02 0.02 -0.11 0.01 0.01 -0.01 7 1 -0.03 -0.23 -0.25 0.04 0.04 0.02 0.08 0.35 0.18 8 1 -0.10 0.26 0.16 0.09 -0.31 -0.26 0.05 -0.24 -0.12 9 6 0.00 0.00 0.00 -0.07 -0.01 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.26 0.06 0.32 0.00 0.00 0.00 0.16 11 6 0.03 -0.01 -0.01 0.02 0.02 0.11 -0.01 -0.01 -0.01 12 1 -0.10 0.26 -0.16 0.09 -0.31 0.26 -0.05 0.24 -0.12 13 1 -0.03 -0.23 0.25 0.04 0.04 -0.02 -0.08 -0.35 0.18 14 6 -0.03 0.01 -0.01 0.02 0.02 -0.11 0.01 0.01 -0.01 15 1 0.03 0.23 0.25 0.04 0.04 0.02 0.08 0.35 0.18 16 1 0.10 -0.26 -0.16 0.09 -0.31 -0.26 0.05 -0.24 -0.12 19 20 21 A A B Frequencies -- 1164.8652 1221.8332 1247.2792 Red. masses -- 1.2569 1.1708 1.2331 Frc consts -- 1.0048 1.0298 1.1302 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9703 12.5485 7.7200 Depolar (P) -- 0.6643 0.0863 0.7500 Depolar (U) -- 0.7983 0.1588 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.00 0.04 0.00 0.00 0.00 0.00 0.02 2 1 0.05 0.20 0.00 -0.08 -0.28 0.00 0.00 0.00 -0.01 3 6 0.02 0.03 0.06 -0.04 0.03 -0.03 -0.02 -0.07 0.01 4 1 0.00 -0.40 0.20 -0.01 0.04 -0.02 0.09 0.34 -0.06 5 1 -0.01 -0.16 0.01 -0.12 -0.43 -0.03 0.05 0.33 -0.05 6 6 0.02 0.03 -0.06 -0.04 0.03 0.03 0.02 0.07 0.01 7 1 -0.01 -0.16 -0.01 -0.12 -0.43 0.03 -0.05 -0.33 -0.05 8 1 0.00 -0.40 -0.20 -0.01 0.04 0.02 -0.09 -0.34 -0.06 9 6 0.04 0.03 0.00 -0.04 0.00 0.00 0.00 0.00 -0.02 10 1 -0.05 -0.20 0.00 0.08 0.28 0.00 0.00 0.00 0.01 11 6 -0.02 -0.03 -0.06 0.04 -0.03 0.03 0.02 0.07 -0.01 12 1 0.00 0.40 -0.20 0.01 -0.04 0.02 -0.09 -0.34 0.06 13 1 0.01 0.16 -0.01 0.12 0.43 0.03 -0.05 -0.33 0.05 14 6 -0.02 -0.03 0.06 0.04 -0.03 -0.03 -0.02 -0.07 -0.01 15 1 0.01 0.16 0.01 0.12 0.43 -0.03 0.05 0.33 0.05 16 1 0.00 0.40 0.20 0.01 -0.04 -0.02 0.09 0.34 0.06 22 23 24 B A A Frequencies -- 1267.0288 1367.9125 1391.3983 Red. masses -- 1.3422 1.4600 1.8719 Frc consts -- 1.2695 1.6096 2.1352 IR Inten -- 6.2124 2.9452 0.0000 Raman Activ -- 0.0000 0.0000 23.8412 Depolar (P) -- 0.7500 0.5240 0.2107 Depolar (U) -- 0.8571 0.6877 0.3481 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 0.00 0.00 0.10 -0.14 0.07 0.00 2 1 0.00 0.02 0.00 0.00 0.00 0.52 -0.17 0.02 0.00 3 6 -0.02 -0.07 0.04 -0.06 -0.01 -0.05 0.08 -0.03 0.01 4 1 0.14 0.23 0.03 -0.02 0.14 -0.09 -0.06 0.12 -0.10 5 1 0.07 0.40 -0.08 -0.02 0.19 -0.19 0.03 -0.19 0.39 6 6 -0.02 -0.07 -0.04 0.06 0.01 -0.05 0.08 -0.03 -0.01 7 1 0.07 0.40 0.08 0.02 -0.19 -0.19 0.03 -0.19 -0.39 8 1 0.14 0.23 -0.03 0.02 -0.14 -0.09 -0.06 0.12 0.10 9 6 0.01 0.03 0.00 0.00 0.00 0.10 0.14 -0.07 0.00 10 1 0.00 0.02 0.00 0.00 0.00 0.52 0.17 -0.02 0.00 11 6 -0.02 -0.07 0.04 -0.06 -0.01 -0.05 -0.08 0.03 -0.01 12 1 0.14 0.23 0.03 -0.02 0.14 -0.09 0.06 -0.12 0.10 13 1 0.07 0.40 -0.08 -0.02 0.19 -0.19 -0.03 0.19 -0.39 14 6 -0.02 -0.07 -0.04 0.06 0.01 -0.05 -0.08 0.03 0.01 15 1 0.07 0.40 0.08 0.02 -0.19 -0.19 -0.03 0.19 0.39 16 1 0.14 0.23 -0.03 0.02 -0.14 -0.09 0.06 -0.12 -0.10 25 26 27 B B A Frequencies -- 1411.9844 1414.2524 1575.2761 Red. masses -- 1.3657 1.9616 1.4005 Frc consts -- 1.6042 2.3117 2.0476 IR Inten -- 0.0000 1.1725 4.9035 Raman Activ -- 26.1236 0.0005 0.0000 Depolar (P) -- 0.7500 0.7500 0.1509 Depolar (U) -- 0.8571 0.8571 0.2622 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.15 -0.07 0.00 0.00 0.00 0.12 2 1 0.00 0.00 -0.62 0.17 -0.03 0.00 0.00 0.00 -0.50 3 6 0.05 -0.03 0.05 -0.08 0.04 -0.03 0.02 -0.02 -0.01 4 1 0.06 0.04 0.03 0.01 -0.21 0.09 -0.21 0.12 -0.19 5 1 0.04 -0.07 0.20 -0.04 0.12 -0.38 0.03 0.00 -0.14 6 6 -0.05 0.03 0.05 -0.08 0.05 0.03 -0.02 0.02 -0.01 7 1 -0.04 0.07 0.19 -0.04 0.12 0.38 -0.03 0.00 -0.14 8 1 -0.06 -0.04 0.03 0.01 -0.21 -0.09 0.21 -0.12 -0.19 9 6 0.00 0.00 0.07 0.15 -0.07 0.00 0.00 0.00 0.12 10 1 0.00 0.00 0.62 0.17 -0.03 0.00 0.00 0.00 -0.50 11 6 -0.05 0.03 -0.05 -0.08 0.05 -0.03 0.02 -0.02 -0.01 12 1 -0.06 -0.04 -0.03 0.01 -0.21 0.09 -0.21 0.12 -0.19 13 1 -0.04 0.07 -0.19 -0.04 0.12 -0.38 0.03 0.00 -0.14 14 6 0.05 -0.03 -0.05 -0.08 0.04 0.03 -0.02 0.02 -0.01 15 1 0.04 -0.07 -0.20 -0.04 0.12 0.38 -0.03 0.00 -0.14 16 1 0.06 0.04 -0.03 0.01 -0.21 -0.09 0.21 -0.12 -0.19 28 29 30 B A B Frequencies -- 1605.9828 1677.7030 1679.4357 Red. masses -- 1.2441 1.4318 1.2231 Frc consts -- 1.8906 2.3744 2.0325 IR Inten -- 0.0000 0.1989 11.4856 Raman Activ -- 18.3050 0.0000 0.0000 Depolar (P) -- 0.7500 0.1673 0.7500 Depolar (U) -- 0.8571 0.2866 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.10 0.00 0.00 0.09 -0.02 0.02 0.00 2 1 0.00 0.00 0.30 0.00 0.00 -0.21 -0.03 0.01 0.00 3 6 -0.02 0.00 0.00 -0.03 -0.01 -0.07 0.03 -0.01 0.06 4 1 0.29 -0.07 0.19 0.29 0.01 0.08 -0.32 0.07 -0.15 5 1 -0.01 0.08 0.26 -0.03 0.11 0.34 0.05 -0.07 -0.33 6 6 0.02 0.00 0.00 0.03 0.01 -0.07 0.03 -0.01 -0.06 7 1 0.01 -0.08 0.26 0.03 -0.11 0.34 0.04 -0.07 0.33 8 1 -0.29 0.07 0.19 -0.29 -0.01 0.08 -0.32 0.07 0.15 9 6 0.00 0.00 0.10 0.00 0.00 0.09 -0.02 0.02 0.00 10 1 0.00 0.00 -0.30 0.00 0.00 -0.21 -0.03 0.01 0.00 11 6 0.02 0.00 0.00 -0.03 -0.01 -0.07 0.03 -0.01 0.06 12 1 -0.29 0.07 -0.19 0.29 0.01 0.08 -0.32 0.07 -0.15 13 1 0.01 -0.08 -0.26 -0.03 0.11 0.34 0.04 -0.07 -0.33 14 6 -0.02 0.00 0.00 0.03 0.01 -0.07 0.03 -0.01 -0.06 15 1 -0.01 0.08 -0.26 0.03 -0.11 0.34 0.05 -0.07 0.33 16 1 0.29 -0.07 -0.19 -0.29 -0.01 0.08 -0.32 0.07 0.15 31 32 33 A B B Frequencies -- 1680.7074 1731.9550 3299.1173 Red. masses -- 1.2185 2.5156 1.0605 Frc consts -- 2.0279 4.4459 6.8005 IR Inten -- 0.0000 0.0000 18.9789 Raman Activ -- 18.7658 3.3484 0.0266 Depolar (P) -- 0.7471 0.7500 0.7500 Depolar (U) -- 0.8552 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.00 0.00 0.00 -0.20 -0.02 0.01 0.00 2 1 0.03 -0.02 0.00 0.00 0.00 0.34 0.26 -0.11 0.00 3 6 -0.03 0.01 -0.06 0.03 -0.02 0.11 -0.01 0.00 -0.03 4 1 0.33 -0.06 0.15 -0.22 0.03 -0.02 -0.17 0.11 0.33 5 1 -0.05 0.07 0.32 0.06 -0.04 -0.32 0.26 -0.05 0.01 6 6 -0.03 0.01 0.06 -0.03 0.02 0.11 -0.01 0.00 0.03 7 1 -0.05 0.07 -0.32 -0.06 0.04 -0.32 0.25 -0.05 -0.01 8 1 0.33 -0.06 -0.15 0.22 -0.03 -0.02 -0.16 0.11 -0.31 9 6 -0.02 0.02 0.00 0.00 0.00 0.20 -0.02 0.01 0.00 10 1 -0.03 0.02 0.00 0.00 0.00 -0.34 0.26 -0.11 0.00 11 6 0.03 -0.01 0.06 -0.03 0.02 -0.11 -0.01 0.00 -0.03 12 1 -0.33 0.06 -0.15 0.22 -0.03 0.02 -0.16 0.11 0.31 13 1 0.05 -0.07 -0.32 -0.06 0.04 0.32 0.25 -0.05 0.01 14 6 0.03 -0.01 -0.06 0.03 -0.02 -0.11 -0.01 0.00 0.03 15 1 0.05 -0.07 0.32 0.06 -0.04 0.32 0.26 -0.05 -0.01 16 1 -0.33 0.06 0.15 -0.22 0.03 0.02 -0.17 0.11 -0.33 34 35 36 B A A Frequencies -- 3299.6207 3303.9078 3305.9896 Red. masses -- 1.0589 1.0635 1.0571 Frc consts -- 6.7923 6.8395 6.8071 IR Inten -- 0.0101 0.0011 42.1588 Raman Activ -- 48.6235 148.5635 0.0034 Depolar (P) -- 0.7500 0.2705 0.4226 Depolar (U) -- 0.8571 0.4258 0.5941 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 -0.01 0.00 0.00 0.00 0.00 2 1 -0.01 0.00 0.00 -0.36 0.15 0.00 0.00 0.00 0.00 3 6 -0.01 0.00 -0.03 0.01 0.00 0.03 0.02 0.00 0.03 4 1 -0.16 0.11 0.31 0.15 -0.10 -0.30 0.16 -0.11 -0.31 5 1 0.31 -0.06 0.01 -0.23 0.04 -0.01 -0.33 0.06 -0.02 6 6 0.01 0.00 -0.03 0.01 0.00 -0.03 -0.02 0.00 0.03 7 1 -0.33 0.06 0.01 -0.23 0.04 0.01 0.33 -0.06 -0.02 8 1 0.17 -0.11 0.33 0.15 -0.10 0.29 -0.16 0.11 -0.31 9 6 0.00 0.00 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 0.00 0.36 -0.15 0.00 0.00 0.00 0.00 11 6 0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 0.00 0.03 12 1 0.17 -0.11 -0.33 -0.15 0.10 0.29 0.16 -0.11 -0.31 13 1 -0.33 0.06 -0.01 0.23 -0.04 0.01 -0.33 0.06 -0.02 14 6 -0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 0.00 0.03 15 1 0.31 -0.06 -0.01 0.23 -0.04 -0.01 0.33 -0.06 -0.02 16 1 -0.16 0.11 -0.31 -0.15 0.10 -0.30 -0.16 0.11 -0.31 37 38 39 B A A Frequencies -- 3316.7659 3319.3606 3372.4047 Red. masses -- 1.0877 1.0835 1.1146 Frc consts -- 7.0500 7.0341 7.4689 IR Inten -- 26.6175 0.0000 6.2188 Raman Activ -- 0.0000 320.6385 0.0020 Depolar (P) -- 0.7500 0.1409 0.5896 Depolar (U) -- 0.8571 0.2470 0.7419 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.00 0.04 -0.02 0.00 0.00 0.00 0.00 2 1 0.58 -0.24 0.00 -0.52 0.21 0.00 0.00 0.00 0.00 3 6 0.02 0.00 0.01 -0.02 0.00 -0.01 -0.04 0.01 0.02 4 1 0.04 -0.02 -0.07 -0.06 0.04 0.12 0.14 -0.10 -0.29 5 1 -0.21 0.04 -0.01 0.26 -0.05 0.02 0.36 -0.06 0.03 6 6 0.02 0.00 -0.01 -0.02 0.00 0.01 0.04 -0.01 0.02 7 1 -0.21 0.04 0.01 0.26 -0.05 -0.02 -0.36 0.06 0.03 8 1 0.04 -0.02 0.07 -0.06 0.04 -0.12 -0.14 0.10 -0.29 9 6 -0.05 0.02 0.00 -0.04 0.02 0.00 0.00 0.00 0.00 10 1 0.58 -0.24 0.00 0.52 -0.21 0.00 0.00 0.00 0.00 11 6 0.02 0.00 0.01 0.02 0.00 0.01 -0.04 0.01 0.02 12 1 0.04 -0.02 -0.07 0.06 -0.04 -0.12 0.14 -0.10 -0.29 13 1 -0.21 0.04 -0.01 -0.26 0.05 -0.02 0.36 -0.06 0.03 14 6 0.02 0.00 -0.01 0.02 0.00 -0.01 0.04 -0.01 0.02 15 1 -0.21 0.04 0.01 -0.26 0.05 0.02 -0.36 0.06 0.03 16 1 0.04 -0.02 0.07 0.06 -0.04 0.12 -0.14 0.10 -0.29 40 41 42 A B B Frequencies -- 3378.0252 3378.4052 3382.9184 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4934 7.4885 7.4991 IR Inten -- 0.0001 0.0010 43.3155 Raman Activ -- 124.7345 93.3489 0.0020 Depolar (P) -- 0.6440 0.7500 0.7500 Depolar (U) -- 0.7834 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 2 1 0.16 -0.06 0.00 0.00 0.00 0.00 -0.16 0.07 0.00 3 6 -0.04 0.01 0.02 0.04 -0.01 -0.02 0.04 -0.01 -0.02 4 1 0.14 -0.10 -0.28 -0.13 0.10 0.28 -0.13 0.09 0.27 5 1 0.35 -0.06 0.03 -0.37 0.06 -0.03 -0.36 0.06 -0.03 6 6 -0.04 0.01 -0.02 -0.04 0.01 -0.02 0.04 -0.01 0.02 7 1 0.35 -0.06 -0.03 0.37 -0.06 -0.03 -0.36 0.06 0.03 8 1 0.14 -0.10 0.28 0.13 -0.10 0.28 -0.13 0.09 -0.27 9 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 10 1 -0.16 0.06 0.00 0.00 0.00 0.00 -0.16 0.07 0.00 11 6 0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 -0.01 -0.02 12 1 -0.14 0.10 0.28 0.13 -0.10 -0.28 -0.13 0.09 0.27 13 1 -0.35 0.06 -0.03 0.37 -0.06 0.03 -0.36 0.06 -0.03 14 6 0.04 -0.01 0.02 0.04 -0.01 0.02 0.04 -0.01 0.02 15 1 -0.35 0.06 0.03 -0.37 0.06 0.03 -0.36 0.06 0.03 16 1 -0.14 0.10 -0.28 -0.13 0.10 -0.28 -0.13 0.09 -0.27 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.22458 447.43928 730.31719 X 0.02258 0.00000 0.99974 Y 0.99974 0.00000 -0.02258 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.22027 0.19358 0.11860 Rotational constants (GHZ): 4.58959 4.03349 2.47117 1 imaginary frequencies ignored. Zero-point vibrational energy 400696.0 (Joules/Mol) 95.76864 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.61 569.59 603.08 607.07 714.99 (Kelvin) 759.59 826.87 1260.62 1261.24 1302.48 1308.74 1466.23 1564.14 1578.56 1593.25 1633.36 1636.09 1675.98 1757.94 1794.55 1822.97 1968.12 2001.91 2031.53 2034.79 2266.47 2310.65 2413.84 2416.33 2418.16 2491.89 4746.69 4747.41 4753.58 4756.58 4772.08 4775.81 4852.13 4860.22 4860.77 4867.26 Zero-point correction= 0.152617 (Hartree/Particle) Thermal correction to Energy= 0.157977 Thermal correction to Enthalpy= 0.158921 Thermal correction to Gibbs Free Energy= 0.124765 Sum of electronic and zero-point Energies= -231.466705 Sum of electronic and thermal Energies= -231.461345 Sum of electronic and thermal Enthalpies= -231.460401 Sum of electronic and thermal Free Energies= -231.494557 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.132 20.850 71.887 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 24.977 Vibrational 97.355 14.889 7.780 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.423 0.885 Vibration 5 0.852 1.257 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.409341D-57 -57.387915 -132.140558 Total V=0 0.646992D+13 12.810899 29.498185 Vib (Bot) 0.218287D-69 -69.660972 -160.400315 Vib (Bot) 1 0.947587D+00 -0.023381 -0.053836 Vib (Bot) 2 0.451569D+00 -0.345276 -0.795026 Vib (Bot) 3 0.419170D+00 -0.377610 -0.869478 Vib (Bot) 4 0.415533D+00 -0.381395 -0.878193 Vib (Bot) 5 0.331621D+00 -0.479358 -1.103763 Vib (Bot) 6 0.303512D+00 -0.517824 -1.192335 Vib (Bot) 7 0.266554D+00 -0.574215 -1.322180 Vib (V=0) 0.345018D+01 0.537842 1.238427 Vib (V=0) 1 0.157141D+01 0.196290 0.451974 Vib (V=0) 2 0.117373D+01 0.069569 0.160188 Vib (V=0) 3 0.115246D+01 0.061626 0.141899 Vib (V=0) 4 0.115013D+01 0.060747 0.139874 Vib (V=0) 5 0.109998D+01 0.041384 0.095289 Vib (V=0) 6 0.108491D+01 0.035394 0.081497 Vib (V=0) 7 0.106661D+01 0.028007 0.064489 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.641593D+05 4.807260 11.069124 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017130 0.000022601 -0.000003617 2 1 -0.000000430 -0.000004753 0.000002065 3 6 -0.000009673 -0.000038947 -0.000047700 4 1 0.000004176 0.000018144 -0.000014726 5 1 -0.000007513 -0.000007230 -0.000025909 6 6 -0.000011841 -0.000028851 0.000051731 7 1 -0.000004314 -0.000006780 0.000022822 8 1 0.000005060 0.000020479 0.000015334 9 6 0.000017130 -0.000022601 -0.000003617 10 1 0.000000430 0.000004753 0.000002065 11 6 0.000011841 0.000028851 0.000051731 12 1 -0.000005060 -0.000020479 0.000015334 13 1 0.000004314 0.000006780 0.000022822 14 6 0.000009673 0.000038947 -0.000047700 15 1 0.000007513 0.000007230 -0.000025909 16 1 -0.000004176 -0.000018144 -0.000014726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051731 RMS 0.000021397 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000071972 RMS 0.000020532 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07446 0.00546 0.01088 0.01453 0.01663 Eigenvalues --- 0.02070 0.02896 0.03080 0.04509 0.04662 Eigenvalues --- 0.04986 0.05228 0.06163 0.06298 0.06409 Eigenvalues --- 0.06665 0.06713 0.06837 0.07152 0.08318 Eigenvalues --- 0.08361 0.08699 0.10403 0.12716 0.13935 Eigenvalues --- 0.16255 0.17249 0.18075 0.36647 0.38830 Eigenvalues --- 0.38926 0.39057 0.39131 0.39253 0.39258 Eigenvalues --- 0.39639 0.39716 0.39821 0.39822 0.47152 Eigenvalues --- 0.51464 0.54386 Eigenvectors required to have negative eigenvalues: R6 R9 R2 R12 R3 1 -0.55170 0.55169 0.14749 0.14749 -0.14748 R11 D11 D35 D4 D42 1 -0.14748 -0.11263 -0.11263 -0.11263 -0.11263 Angle between quadratic step and forces= 65.80 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037046 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 4.06D-13 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03306 R2 2.62540 -0.00007 0.00000 -0.00007 -0.00007 2.62534 R3 2.62537 -0.00007 0.00000 -0.00004 -0.00004 2.62534 R4 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R5 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R6 3.81860 -0.00002 0.00000 -0.00053 -0.00053 3.81806 R7 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R8 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R9 3.81865 -0.00001 0.00000 -0.00059 -0.00059 3.81806 R10 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03306 R11 2.62537 -0.00007 0.00000 -0.00004 -0.00004 2.62534 R12 2.62540 -0.00007 0.00000 -0.00007 -0.00007 2.62534 R13 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R14 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R15 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R16 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 A1 2.06262 0.00001 0.00000 0.00021 0.00021 2.06283 A2 2.06259 0.00002 0.00000 0.00024 0.00024 2.06283 A3 2.10363 -0.00004 0.00000 -0.00048 -0.00048 2.10314 A4 2.07706 -0.00003 0.00000 0.00002 0.00002 2.07707 A5 2.07502 0.00001 0.00000 -0.00028 -0.00028 2.07474 A6 1.77756 0.00001 0.00000 0.00006 0.00006 1.77762 A7 1.98644 0.00001 0.00000 0.00008 0.00008 1.98651 A8 1.75502 0.00001 0.00000 0.00026 0.00026 1.75528 A9 1.68316 -0.00001 0.00000 0.00000 0.00000 1.68316 A10 2.07502 0.00001 0.00000 -0.00028 -0.00028 2.07474 A11 2.07709 -0.00003 0.00000 -0.00001 -0.00001 2.07707 A12 1.77752 0.00001 0.00000 0.00010 0.00010 1.77762 A13 1.98647 0.00001 0.00000 0.00004 0.00004 1.98651 A14 1.68314 -0.00001 0.00000 0.00002 0.00002 1.68316 A15 1.75497 0.00002 0.00000 0.00032 0.00032 1.75528 A16 2.06259 0.00002 0.00000 0.00024 0.00024 2.06283 A17 2.06262 0.00001 0.00000 0.00021 0.00021 2.06283 A18 2.10363 -0.00004 0.00000 -0.00048 -0.00048 2.10314 A19 1.77752 0.00001 0.00000 0.00010 0.00010 1.77762 A20 1.75497 0.00002 0.00000 0.00032 0.00032 1.75528 A21 1.68314 -0.00001 0.00000 0.00002 0.00002 1.68316 A22 2.07709 -0.00003 0.00000 -0.00001 -0.00001 2.07707 A23 2.07502 0.00001 0.00000 -0.00028 -0.00028 2.07474 A24 1.98647 0.00001 0.00000 0.00004 0.00004 1.98651 A25 1.77756 0.00001 0.00000 0.00006 0.00006 1.77762 A26 1.68316 -0.00001 0.00000 0.00000 0.00000 1.68316 A27 1.75502 0.00001 0.00000 0.00026 0.00026 1.75528 A28 2.07502 0.00001 0.00000 -0.00028 -0.00028 2.07474 A29 2.07706 -0.00003 0.00000 0.00002 0.00002 2.07707 A30 1.98644 0.00001 0.00000 0.00008 0.00008 1.98651 D1 -0.31505 -0.00001 0.00000 -0.00051 -0.00051 -0.31556 D2 -2.87083 0.00000 0.00000 -0.00020 -0.00020 -2.87103 D3 1.59238 0.00001 0.00000 -0.00014 -0.00014 1.59224 D4 -3.10222 -0.00001 0.00000 -0.00046 -0.00046 -3.10268 D5 0.62518 0.00000 0.00000 -0.00015 -0.00015 0.62503 D6 -1.19479 0.00001 0.00000 -0.00009 -0.00009 -1.19487 D7 2.87094 0.00000 0.00000 0.00010 0.00010 2.87103 D8 0.31503 0.00001 0.00000 0.00054 0.00054 0.31556 D9 -1.59233 -0.00001 0.00000 0.00008 0.00008 -1.59224 D10 -0.62507 0.00000 0.00000 0.00004 0.00004 -0.62503 D11 3.10220 0.00001 0.00000 0.00048 0.00048 3.10268 D12 1.19485 -0.00001 0.00000 0.00003 0.00003 1.19487 D13 0.95896 0.00003 0.00000 0.00054 0.00054 0.95950 D14 -1.15921 0.00002 0.00000 0.00082 0.00082 -1.15839 D15 3.10385 0.00001 0.00000 0.00068 0.00068 3.10453 D16 3.10385 0.00001 0.00000 0.00068 0.00068 3.10453 D17 0.98568 0.00001 0.00000 0.00096 0.00096 0.98664 D18 -1.03444 -0.00001 0.00000 0.00083 0.00083 -1.03362 D19 -1.15921 0.00002 0.00000 0.00082 0.00082 -1.15839 D20 3.00580 0.00002 0.00000 0.00110 0.00110 3.00690 D21 0.98568 0.00001 0.00000 0.00096 0.00096 0.98664 D22 -0.95911 -0.00003 0.00000 -0.00039 -0.00039 -0.95950 D23 -3.10401 -0.00001 0.00000 -0.00053 -0.00053 -3.10453 D24 1.15904 -0.00002 0.00000 -0.00065 -0.00065 1.15839 D25 1.15904 -0.00002 0.00000 -0.00065 -0.00065 1.15839 D26 -0.98585 -0.00001 0.00000 -0.00079 -0.00079 -0.98664 D27 -3.00599 -0.00002 0.00000 -0.00091 -0.00091 -3.00690 D28 -3.10401 -0.00001 0.00000 -0.00053 -0.00053 -3.10453 D29 1.03429 0.00001 0.00000 -0.00067 -0.00067 1.03362 D30 -0.98585 -0.00001 0.00000 -0.00079 -0.00079 -0.98664 D31 -1.59233 -0.00001 0.00000 0.00008 0.00008 -1.59224 D32 0.31503 0.00001 0.00000 0.00054 0.00054 0.31556 D33 2.87094 0.00000 0.00000 0.00010 0.00010 2.87103 D34 1.19485 -0.00001 0.00000 0.00003 0.00003 1.19487 D35 3.10220 0.00001 0.00000 0.00048 0.00048 3.10268 D36 -0.62507 0.00000 0.00000 0.00004 0.00004 -0.62503 D37 1.59238 0.00001 0.00000 -0.00014 -0.00014 1.59224 D38 -2.87083 0.00000 0.00000 -0.00020 -0.00020 -2.87103 D39 -0.31505 -0.00001 0.00000 -0.00051 -0.00051 -0.31556 D40 -1.19479 0.00001 0.00000 -0.00009 -0.00009 -1.19487 D41 0.62518 0.00000 0.00000 -0.00015 -0.00015 0.62503 D42 -3.10222 -0.00001 0.00000 -0.00046 -0.00046 -3.10268 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001475 0.001800 YES RMS Displacement 0.000370 0.001200 YES Predicted change in Energy=-1.507222D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.3893 -DE/DX = -0.0001 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0743 -DE/DX = 0.0 ! ! R6 R(3,14) 2.0207 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R8 R(6,8) 1.076 -DE/DX = 0.0 ! ! R9 R(6,11) 2.0207 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3893 -DE/DX = -0.0001 ! ! R12 R(9,14) 1.3893 -DE/DX = -0.0001 ! ! R13 R(11,12) 1.076 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0743 -DE/DX = 0.0 ! ! R16 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1792 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1778 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5288 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0065 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.89 -DE/DX = 0.0 ! ! A6 A(1,3,14) 101.8467 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8144 -DE/DX = 0.0 ! ! A8 A(4,3,14) 100.5552 -DE/DX = 0.0 ! ! A9 A(5,3,14) 96.4381 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.8901 -DE/DX = 0.0 ! ! A11 A(1,6,8) 119.0083 -DE/DX = 0.0 ! ! A12 A(1,6,11) 101.8443 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8162 -DE/DX = 0.0 ! ! A14 A(7,6,11) 96.437 -DE/DX = 0.0 ! ! A15 A(8,6,11) 100.5522 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.1778 -DE/DX = 0.0 ! ! A17 A(10,9,14) 118.1792 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.5288 -DE/DX = 0.0 ! ! A19 A(6,11,9) 101.8443 -DE/DX = 0.0 ! ! A20 A(6,11,12) 100.5522 -DE/DX = 0.0 ! ! A21 A(6,11,13) 96.437 -DE/DX = 0.0 ! ! A22 A(9,11,12) 119.0083 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.8901 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.8162 -DE/DX = 0.0 ! ! A25 A(3,14,9) 101.8467 -DE/DX = 0.0 ! ! A26 A(3,14,15) 96.4381 -DE/DX = 0.0 ! ! A27 A(3,14,16) 100.5552 -DE/DX = 0.0 ! ! A28 A(9,14,15) 118.89 -DE/DX = 0.0 ! ! A29 A(9,14,16) 119.0065 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8144 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -18.0512 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -164.4866 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) 91.2369 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -177.7443 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 35.8203 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) -68.4562 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 164.4925 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 18.0498 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -91.2337 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -35.8141 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 177.7433 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) 68.4597 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) 54.9443 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) -66.4179 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) 177.8376 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) 177.8376 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) 56.4753 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) -59.2692 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) -66.4179 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) 172.2198 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) 56.4753 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) -54.9532 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) -177.8464 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) 66.4082 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) 66.4082 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) -56.4851 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) -172.2305 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) -177.8464 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) 59.2603 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) -56.4851 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) -91.2337 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 18.0498 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 164.4925 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) 68.4597 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 177.7433 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -35.8141 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) 91.2369 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -164.4866 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -18.0512 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) -68.4562 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) 35.8203 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) -177.7443 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-289|Freq|RHF|3-21G|C6H10|AM2912|20-Jan-2015 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||ch air(b)||0,1|C,-0.2792808109,1.4120777014,-0.0000196675|H,-1.28176706,1 .8025889968,-0.0000673998|C,0.2554753276,0.9775241337,1.2063644262|H,- 0.200732446,1.3004790781,2.1257959359|H,1.3163411972,0.8247683473,1.27 87847186|C,0.2555488081,0.9775198238,-1.2063523169|H,1.3164014638,0.82 46669628,-1.2786732407|H,-0.2005859726,1.3004358587,-2.1258324556|C,0. 2792808109,-1.4120777014,-0.0000196675|H,1.28176706,-1.8025889968,-0.0 000673998|C,-0.2555488081,-0.9775198238,-1.2063523169|H,0.2005859726,- 1.3004358587,-2.1258324556|H,-1.3164014638,-0.8246669628,-1.2786732407 |C,-0.2554753276,-0.9775241337,1.2063644262|H,-1.3163411972,-0.8247683 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File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 20 16:07:21 2015.