Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4732. 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 07-Nov-2014 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\myh11\Desktop\H\opti_anti_2.chk Default route: MaxDisk=10GB ------------------------------------- # opt freq hf/3-21g geom=connectivity ------------------------------------- 1/18=20,19=15,38=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; 1/18=20,19=15/3(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; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------- opti_anti_2_NEW --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.95624 0.21895 0.14653 H -2.97488 1.29341 0.15382 H -3.87296 -0.27455 0.40775 C -1.8702 -0.45418 -0.16909 H -1.89026 -1.53091 -0.16536 C -0.54387 0.16975 -0.5274 H -0.64951 1.24674 -0.60256 H -0.21005 -0.19759 -1.49283 C 0.54387 -0.16975 0.5274 H 0.64951 -1.24674 0.60256 H 0.21005 0.19759 1.49283 C 1.8702 0.45418 0.16909 C 2.95624 -0.21895 -0.14653 H 1.89026 1.53091 0.16536 H 3.87296 0.27455 -0.40775 H 2.97488 -1.29341 -0.15382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 estimate D2E/DX2 ! ! R2 R(1,3) 1.0734 estimate D2E/DX2 ! ! R3 R(1,4) 1.3161 estimate D2E/DX2 ! ! R4 R(4,5) 1.0769 estimate D2E/DX2 ! ! R5 R(4,6) 1.5089 estimate D2E/DX2 ! ! R6 R(6,7) 1.0848 estimate D2E/DX2 ! ! R7 R(6,8) 1.0856 estimate D2E/DX2 ! ! R8 R(6,9) 1.5528 estimate D2E/DX2 ! ! R9 R(9,10) 1.0848 estimate D2E/DX2 ! ! R10 R(9,11) 1.0856 estimate D2E/DX2 ! ! R11 R(9,12) 1.5089 estimate D2E/DX2 ! ! R12 R(12,13) 1.3161 estimate D2E/DX2 ! ! R13 R(12,14) 1.0769 estimate D2E/DX2 ! ! R14 R(13,15) 1.0734 estimate D2E/DX2 ! ! R15 R(13,16) 1.0746 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3095 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8227 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8675 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.6796 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.8058 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.5066 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.9611 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.9726 estimate D2E/DX2 ! ! A9 A(4,6,9) 111.3488 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.7151 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4122 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.3445 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4122 estimate D2E/DX2 ! ! A14 A(6,9,11) 108.3445 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.3488 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.7151 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.9611 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.9726 estimate D2E/DX2 ! ! A19 A(9,12,13) 124.8058 estimate D2E/DX2 ! ! A20 A(9,12,14) 115.5066 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6796 estimate D2E/DX2 ! ! A22 A(12,13,15) 121.8675 estimate D2E/DX2 ! ! A23 A(12,13,16) 121.8227 estimate D2E/DX2 ! ! A24 A(15,13,16) 116.3095 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.9897 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 1.0921 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.1899 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.1081 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -6.7722 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -125.2258 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 114.6688 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 174.2691 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 55.8156 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -64.2899 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 58.2398 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -58.9374 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 180.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 62.8227 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -58.2398 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -62.8227 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 180.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 58.9374 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -114.6688 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 64.2899 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 6.7722 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -174.2691 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 125.2258 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -55.8156 estimate D2E/DX2 ! ! D26 D(9,12,13,15) 179.1081 estimate D2E/DX2 ! ! D27 D(9,12,13,16) -1.0921 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.1899 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 179.9897 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956243 0.218949 0.146530 2 1 0 -2.974881 1.293409 0.153823 3 1 0 -3.872959 -0.274552 0.407748 4 6 0 -1.870200 -0.454176 -0.169087 5 1 0 -1.890260 -1.530906 -0.165356 6 6 0 -0.543872 0.169748 -0.527397 7 1 0 -0.649511 1.246742 -0.602559 8 1 0 -0.210047 -0.197587 -1.492832 9 6 0 0.543872 -0.169748 0.527397 10 1 0 0.649511 -1.246742 0.602559 11 1 0 0.210047 0.197587 1.492832 12 6 0 1.870200 0.454176 0.169087 13 6 0 2.956243 -0.218949 -0.146530 14 1 0 1.890260 1.530906 0.165356 15 1 0 3.872959 0.274552 -0.407748 16 1 0 2.974881 -1.293409 -0.153823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074646 0.000000 3 H 1.073381 1.824698 0.000000 4 C 1.316131 2.092521 2.091900 0.000000 5 H 2.072579 3.042209 2.416189 1.076923 0.000000 6 C 2.505221 2.763418 3.486362 1.508911 2.199104 7 H 2.634104 2.445739 3.704817 2.138013 3.073424 8 H 3.225307 3.546667 4.127354 2.138749 2.522508 9 C 3.542167 3.829100 4.419694 2.528583 2.873614 10 H 3.918887 4.448589 4.629885 2.751825 2.668498 11 H 3.440694 3.624574 4.251031 2.741204 3.185681 12 C 4.832224 4.917251 5.794125 3.863943 4.265379 13 C 5.935919 6.128268 6.851884 4.832224 5.020974 14 H 5.020974 4.870948 6.044264 4.265379 4.876104 15 H 6.851884 6.945959 7.808060 5.794125 6.044264 16 H 6.128268 6.495071 6.945959 4.917251 4.870948 6 7 8 9 10 6 C 0.000000 7 H 1.084770 0.000000 8 H 1.085559 1.752655 0.000000 9 C 1.552751 2.169656 2.156500 0.000000 10 H 2.169656 3.058959 2.496043 1.084770 0.000000 11 H 2.156500 2.496043 3.040860 1.085559 1.752655 12 C 2.528583 2.751825 2.741204 1.508911 2.138013 13 C 3.542167 3.918887 3.440694 2.505221 2.634104 14 H 2.873614 2.668498 3.185681 2.199104 3.073424 15 H 4.419694 4.629885 4.251031 3.486362 3.704817 16 H 3.829100 4.448589 3.624574 2.763418 2.445739 11 12 13 14 15 11 H 0.000000 12 C 2.138749 0.000000 13 C 3.225307 1.316131 0.000000 14 H 2.522508 1.076923 2.072579 0.000000 15 H 4.127354 2.091900 1.073381 2.416189 0.000000 16 H 3.546667 2.092521 1.074646 3.042209 1.824698 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956243 0.218949 0.146530 2 1 0 -2.974881 1.293409 0.153823 3 1 0 -3.872959 -0.274552 0.407748 4 6 0 -1.870200 -0.454176 -0.169087 5 1 0 -1.890260 -1.530906 -0.165356 6 6 0 -0.543872 0.169748 -0.527397 7 1 0 -0.649511 1.246742 -0.602559 8 1 0 -0.210047 -0.197587 -1.492832 9 6 0 0.543872 -0.169748 0.527397 10 1 0 0.649511 -1.246742 0.602559 11 1 0 0.210047 0.197587 1.492832 12 6 0 1.870200 0.454176 0.169087 13 6 0 2.956243 -0.218949 -0.146530 14 1 0 1.890260 1.530906 0.165356 15 1 0 3.872959 0.274552 -0.407748 16 1 0 2.974881 -1.293409 -0.153823 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053343 1.3639171 1.3466845 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0977241010 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.50D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692535279 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17276 -11.17254 -11.16817 -11.16796 -11.15786 Alpha occ. eigenvalues -- -11.15786 -1.09911 -1.05403 -0.97644 -0.86629 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65915 -0.63806 -0.61328 Alpha occ. eigenvalues -- -0.56625 -0.56537 -0.52799 -0.49669 -0.48257 Alpha occ. eigenvalues -- -0.46364 -0.37256 -0.35298 Alpha virt. eigenvalues -- 0.18372 0.19659 0.28203 0.28622 0.30479 Alpha virt. eigenvalues -- 0.32311 0.33427 0.34211 0.37389 0.37416 Alpha virt. eigenvalues -- 0.37826 0.39230 0.43789 0.51320 0.53018 Alpha virt. eigenvalues -- 0.60383 0.60433 0.85537 0.90360 0.92874 Alpha virt. eigenvalues -- 0.94064 0.98691 0.99996 1.01564 1.01846 Alpha virt. eigenvalues -- 1.09459 1.10512 1.11894 1.12370 1.12457 Alpha virt. eigenvalues -- 1.19320 1.21504 1.27300 1.30308 1.33136 Alpha virt. eigenvalues -- 1.36149 1.36848 1.39495 1.39600 1.42240 Alpha virt. eigenvalues -- 1.43029 1.46180 1.62115 1.66277 1.72142 Alpha virt. eigenvalues -- 1.76263 1.81102 1.98571 2.16367 2.22785 Alpha virt. eigenvalues -- 2.52945 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195556 0.399805 0.396010 0.544571 -0.040980 -0.080102 2 H 0.399805 0.469532 -0.021668 -0.054808 0.002310 -0.001951 3 H 0.396010 -0.021668 0.466151 -0.051141 -0.002115 0.002628 4 C 0.544571 -0.054808 -0.051141 5.268854 0.398238 0.273842 5 H -0.040980 0.002310 -0.002115 0.398238 0.459301 -0.040147 6 C -0.080102 -0.001951 0.002628 0.273842 -0.040147 5.462989 7 H 0.001785 0.002263 0.000055 -0.049644 0.002211 0.391661 8 H 0.000950 0.000058 -0.000059 -0.045509 -0.000553 0.382656 9 C 0.000763 0.000056 -0.000070 -0.082181 -0.000137 0.234554 10 H 0.000182 0.000003 0.000000 -0.000107 0.001403 -0.043498 11 H 0.000918 0.000062 -0.000010 0.000959 0.000209 -0.049134 12 C -0.000055 -0.000001 0.000001 0.004460 -0.000032 -0.082181 13 C 0.000000 0.000000 0.000000 -0.000055 0.000002 0.000763 14 H 0.000002 0.000000 0.000000 -0.000032 0.000000 -0.000137 15 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000070 16 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000056 7 8 9 10 11 12 1 C 0.001785 0.000950 0.000763 0.000182 0.000918 -0.000055 2 H 0.002263 0.000058 0.000056 0.000003 0.000062 -0.000001 3 H 0.000055 -0.000059 -0.000070 0.000000 -0.000010 0.000001 4 C -0.049644 -0.045509 -0.082181 -0.000107 0.000959 0.004460 5 H 0.002211 -0.000553 -0.000137 0.001403 0.000209 -0.000032 6 C 0.391661 0.382656 0.234554 -0.043498 -0.049134 -0.082181 7 H 0.499274 -0.022574 -0.043498 0.002813 -0.001045 -0.000107 8 H -0.022574 0.500985 -0.049134 -0.001045 0.003368 0.000959 9 C -0.043498 -0.049134 5.462989 0.391661 0.382656 0.273842 10 H 0.002813 -0.001045 0.391661 0.499274 -0.022574 -0.049644 11 H -0.001045 0.003368 0.382656 -0.022574 0.500985 -0.045509 12 C -0.000107 0.000959 0.273842 -0.049644 -0.045509 5.268854 13 C 0.000182 0.000918 -0.080102 0.001785 0.000950 0.544571 14 H 0.001403 0.000209 -0.040147 0.002211 -0.000553 0.398238 15 H 0.000000 -0.000010 0.002628 0.000055 -0.000059 -0.051141 16 H 0.000003 0.000062 -0.001951 0.002263 0.000058 -0.054808 13 14 15 16 1 C 0.000000 0.000002 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000055 -0.000032 0.000001 -0.000001 5 H 0.000002 0.000000 0.000000 0.000000 6 C 0.000763 -0.000137 -0.000070 0.000056 7 H 0.000182 0.001403 0.000000 0.000003 8 H 0.000918 0.000209 -0.000010 0.000062 9 C -0.080102 -0.040147 0.002628 -0.001951 10 H 0.001785 0.002211 0.000055 0.002263 11 H 0.000950 -0.000553 -0.000059 0.000058 12 C 0.544571 0.398238 -0.051141 -0.054808 13 C 5.195556 -0.040980 0.396010 0.399805 14 H -0.040980 0.459301 -0.002115 0.002310 15 H 0.396010 -0.002115 0.466151 -0.021668 16 H 0.399805 0.002310 -0.021668 0.469532 Mulliken charges: 1 1 C -0.419405 2 H 0.204339 3 H 0.210218 4 C -0.207448 5 H 0.220290 6 C -0.451931 7 H 0.215216 8 H 0.228721 9 C -0.451931 10 H 0.215216 11 H 0.228721 12 C -0.207448 13 C -0.419405 14 H 0.220290 15 H 0.210218 16 H 0.204339 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004848 4 C 0.012842 6 C -0.007994 9 C -0.007994 12 C 0.012842 13 C -0.004848 Electronic spatial extent (au): = 910.2374 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8996 YY= -36.1946 ZZ= -42.0928 XY= -0.0380 XZ= -1.6270 YZ= 0.2382 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1627 YY= 2.8677 ZZ= -3.0305 XY= -0.0380 XZ= -1.6270 YZ= 0.2382 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= -1018.0948 YYYY= -93.2289 ZZZZ= -87.8182 XXXY= 3.9002 XXXZ= -36.2174 YYYX= -1.7141 YYYZ= 0.1251 ZZZX= -1.0229 ZZZY= 1.3288 XXYY= -183.1996 XXZZ= -217.8856 YYZZ= -33.4076 XXYZ= -1.2368 YYXZ= -0.6187 ZZXY= -0.2038 N-N= 2.130977241010D+02 E-N=-9.643706594246D+02 KE= 2.312831654958D+02 Symmetry AG KE= 1.171603313893D+02 Symmetry AU KE= 1.141228341065D+02 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 -0.000027039 -0.000001469 -0.000001872 2 1 -0.000002815 0.000005614 -0.000000835 3 1 0.000003691 0.000002610 0.000006146 4 6 0.000027336 0.000001232 0.000002602 5 1 -0.000002539 -0.000008017 -0.000006149 6 6 -0.000067372 -0.000001645 -0.000044424 7 1 0.000019371 -0.000003683 0.000003470 8 1 0.000002623 0.000002751 0.000000131 9 6 0.000067372 0.000001645 0.000044424 10 1 -0.000019371 0.000003683 -0.000003470 11 1 -0.000002623 -0.000002751 -0.000000131 12 6 -0.000027336 -0.000001232 -0.000002602 13 6 0.000027039 0.000001469 0.000001872 14 1 0.000002539 0.000008017 0.000006149 15 1 -0.000003691 -0.000002610 -0.000006146 16 1 0.000002815 -0.000005614 0.000000835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067372 RMS 0.000018962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059980 RMS 0.000010308 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00648 0.00648 0.01716 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04205 Eigenvalues --- 0.04205 0.05449 0.05449 0.09092 0.09092 Eigenvalues --- 0.12676 0.12676 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27419 0.31460 0.31460 Eigenvalues --- 0.35331 0.35331 0.35424 0.35424 0.36369 Eigenvalues --- 0.36369 0.36649 0.36649 0.36806 0.36806 Eigenvalues --- 0.62905 0.62905 RFO step: Lambda=-3.69523451D-08 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009908 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.91D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03079 0.00001 0.00000 0.00002 0.00002 2.03080 R2 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 R3 2.48713 0.00003 0.00000 0.00004 0.00004 2.48717 R4 2.03509 0.00001 0.00000 0.00002 0.00002 2.03511 R5 2.85143 0.00000 0.00000 0.00000 0.00000 2.85143 R6 2.04992 -0.00001 0.00000 -0.00002 -0.00002 2.04990 R7 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R8 2.93427 0.00006 0.00000 0.00022 0.00022 2.93449 R9 2.04992 -0.00001 0.00000 -0.00002 -0.00002 2.04990 R10 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R11 2.85143 0.00000 0.00000 0.00000 0.00000 2.85143 R12 2.48713 0.00003 0.00000 0.00004 0.00004 2.48717 R13 2.03509 0.00001 0.00000 0.00002 0.00002 2.03511 R14 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 R15 2.03079 0.00001 0.00000 0.00002 0.00002 2.03080 A1 2.02998 0.00000 0.00000 -0.00002 -0.00002 2.02997 A2 2.12621 0.00000 0.00000 0.00001 0.00001 2.12622 A3 2.12699 0.00000 0.00000 0.00000 0.00000 2.12699 A4 2.08880 -0.00001 0.00000 -0.00003 -0.00003 2.08877 A5 2.17827 0.00001 0.00000 0.00006 0.00006 2.17833 A6 2.01597 -0.00001 0.00000 -0.00003 -0.00003 2.01594 A7 1.91918 0.00001 0.00000 0.00014 0.00014 1.91932 A8 1.91938 0.00000 0.00000 0.00002 0.00002 1.91941 A9 1.94340 0.00000 0.00000 0.00001 0.00001 1.94342 A10 1.87998 0.00000 0.00000 -0.00003 -0.00003 1.87995 A11 1.90960 -0.00002 0.00000 -0.00014 -0.00014 1.90947 A12 1.89097 0.00000 0.00000 -0.00001 -0.00001 1.89095 A13 1.90960 -0.00002 0.00000 -0.00014 -0.00014 1.90947 A14 1.89097 0.00000 0.00000 -0.00001 -0.00001 1.89095 A15 1.94340 0.00000 0.00000 0.00001 0.00001 1.94342 A16 1.87998 0.00000 0.00000 -0.00003 -0.00003 1.87995 A17 1.91918 0.00001 0.00000 0.00014 0.00014 1.91932 A18 1.91938 0.00000 0.00000 0.00002 0.00002 1.91941 A19 2.17827 0.00001 0.00000 0.00006 0.00006 2.17833 A20 2.01597 -0.00001 0.00000 -0.00003 -0.00003 2.01594 A21 2.08880 -0.00001 0.00000 -0.00003 -0.00003 2.08877 A22 2.12699 0.00000 0.00000 0.00000 0.00000 2.12699 A23 2.12621 0.00000 0.00000 0.00001 0.00001 2.12622 A24 2.02998 0.00000 0.00000 -0.00002 -0.00002 2.02997 D1 -3.14141 0.00000 0.00000 0.00009 0.00009 -3.14132 D2 0.01906 0.00000 0.00000 -0.00001 -0.00001 0.01905 D3 -0.00331 0.00001 0.00000 0.00024 0.00024 -0.00308 D4 -3.12603 0.00001 0.00000 0.00014 0.00014 -3.12589 D5 -0.11820 0.00001 0.00000 0.00008 0.00008 -0.11812 D6 -2.18560 0.00000 0.00000 0.00001 0.00001 -2.18559 D7 2.00135 0.00000 0.00000 0.00001 0.00001 2.00135 D8 3.04157 0.00000 0.00000 -0.00002 -0.00002 3.04155 D9 0.97417 0.00000 0.00000 -0.00008 -0.00008 0.97408 D10 -1.12207 0.00000 0.00000 -0.00009 -0.00009 -1.12216 D11 1.01648 -0.00001 0.00000 -0.00009 -0.00009 1.01639 D12 -1.02865 0.00000 0.00000 0.00003 0.00003 -1.02862 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.09646 0.00001 0.00000 0.00012 0.00012 1.09658 D16 -1.01648 0.00001 0.00000 0.00009 0.00009 -1.01639 D17 -1.09646 -0.00001 0.00000 -0.00012 -0.00012 -1.09658 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.02865 0.00000 0.00000 -0.00003 -0.00003 1.02862 D20 -2.00135 0.00000 0.00000 -0.00001 -0.00001 -2.00135 D21 1.12207 0.00000 0.00000 0.00009 0.00009 1.12216 D22 0.11820 -0.00001 0.00000 -0.00008 -0.00008 0.11812 D23 -3.04157 0.00000 0.00000 0.00002 0.00002 -3.04155 D24 2.18560 0.00000 0.00000 -0.00001 -0.00001 2.18559 D25 -0.97417 0.00000 0.00000 0.00008 0.00008 -0.97408 D26 3.12603 -0.00001 0.00000 -0.00014 -0.00014 3.12589 D27 -0.01906 0.00000 0.00000 0.00001 0.00001 -0.01905 D28 0.00331 -0.00001 0.00000 -0.00024 -0.00024 0.00308 D29 3.14141 0.00000 0.00000 -0.00009 -0.00009 3.14132 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000316 0.001800 YES RMS Displacement 0.000099 0.001200 YES Predicted change in Energy=-1.847600D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3161 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0769 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5089 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0848 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0856 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5528 -DE/DX = 0.0001 ! ! R9 R(9,10) 1.0848 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0856 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5089 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3161 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0769 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3095 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8227 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8675 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6796 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.8058 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5066 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.9611 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.9726 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.3488 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.7151 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.4122 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.3445 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.4122 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.3445 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.3488 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.7151 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9611 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9726 -DE/DX = 0.0 ! ! A19 A(9,12,13) 124.8058 -DE/DX = 0.0 ! ! A20 A(9,12,14) 115.5066 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6796 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8675 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.8227 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.3095 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.9897 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 1.0921 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.1899 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.1081 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -6.7722 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -125.2258 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 114.6688 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 174.2691 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 55.8156 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -64.2899 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 58.2398 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -58.9374 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 180.0 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 180.0 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 62.8227 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -58.2398 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -62.8227 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 180.0 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 58.9374 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -114.6688 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 64.2899 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 6.7722 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -174.2691 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 125.2258 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -55.8156 -DE/DX = 0.0 ! ! D26 D(9,12,13,15) 179.1081 -DE/DX = 0.0 ! ! D27 D(9,12,13,16) -1.0921 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.1899 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 179.9897 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956243 0.218949 0.146530 2 1 0 -2.974881 1.293409 0.153823 3 1 0 -3.872959 -0.274552 0.407748 4 6 0 -1.870200 -0.454176 -0.169087 5 1 0 -1.890260 -1.530906 -0.165356 6 6 0 -0.543872 0.169748 -0.527397 7 1 0 -0.649511 1.246742 -0.602559 8 1 0 -0.210047 -0.197587 -1.492832 9 6 0 0.543872 -0.169748 0.527397 10 1 0 0.649511 -1.246742 0.602559 11 1 0 0.210047 0.197587 1.492832 12 6 0 1.870200 0.454176 0.169087 13 6 0 2.956243 -0.218949 -0.146530 14 1 0 1.890260 1.530906 0.165356 15 1 0 3.872959 0.274552 -0.407748 16 1 0 2.974881 -1.293409 -0.153823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074646 0.000000 3 H 1.073381 1.824698 0.000000 4 C 1.316131 2.092521 2.091900 0.000000 5 H 2.072579 3.042209 2.416189 1.076923 0.000000 6 C 2.505221 2.763418 3.486362 1.508911 2.199104 7 H 2.634104 2.445739 3.704817 2.138013 3.073424 8 H 3.225307 3.546667 4.127354 2.138749 2.522508 9 C 3.542167 3.829100 4.419694 2.528583 2.873614 10 H 3.918887 4.448589 4.629885 2.751825 2.668498 11 H 3.440694 3.624574 4.251031 2.741204 3.185681 12 C 4.832224 4.917251 5.794125 3.863943 4.265379 13 C 5.935919 6.128268 6.851884 4.832224 5.020974 14 H 5.020974 4.870948 6.044264 4.265379 4.876104 15 H 6.851884 6.945959 7.808060 5.794125 6.044264 16 H 6.128268 6.495071 6.945959 4.917251 4.870948 6 7 8 9 10 6 C 0.000000 7 H 1.084770 0.000000 8 H 1.085559 1.752655 0.000000 9 C 1.552751 2.169656 2.156500 0.000000 10 H 2.169656 3.058959 2.496043 1.084770 0.000000 11 H 2.156500 2.496043 3.040860 1.085559 1.752655 12 C 2.528583 2.751825 2.741204 1.508911 2.138013 13 C 3.542167 3.918887 3.440694 2.505221 2.634104 14 H 2.873614 2.668498 3.185681 2.199104 3.073424 15 H 4.419694 4.629885 4.251031 3.486362 3.704817 16 H 3.829100 4.448589 3.624574 2.763418 2.445739 11 12 13 14 15 11 H 0.000000 12 C 2.138749 0.000000 13 C 3.225307 1.316131 0.000000 14 H 2.522508 1.076923 2.072579 0.000000 15 H 4.127354 2.091900 1.073381 2.416189 0.000000 16 H 3.546667 2.092521 1.074646 3.042209 1.824698 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956243 0.218949 0.146530 2 1 0 -2.974881 1.293409 0.153823 3 1 0 -3.872959 -0.274552 0.407748 4 6 0 -1.870200 -0.454176 -0.169087 5 1 0 -1.890260 -1.530906 -0.165356 6 6 0 -0.543872 0.169748 -0.527397 7 1 0 -0.649511 1.246742 -0.602559 8 1 0 -0.210047 -0.197587 -1.492832 9 6 0 0.543872 -0.169748 0.527397 10 1 0 0.649511 -1.246742 0.602559 11 1 0 0.210047 0.197587 1.492832 12 6 0 1.870200 0.454176 0.169087 13 6 0 2.956243 -0.218949 -0.146530 14 1 0 1.890260 1.530906 0.165356 15 1 0 3.872959 0.274552 -0.407748 16 1 0 2.974881 -1.293409 -0.153823 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053343 1.3639171 1.3466845 1|1| IMPERIAL COLLEGE-CHWS-LAP66|FOpt|RHF|3-21G|C6H10|MYH11|07-Nov-201 4|0||# opt freq hf/3-21g geom=connectivity||opti_anti_2_NEW||0,1|C,-2. 956243,0.218949,0.14653|H,-2.974881,1.293409,0.153823|H,-3.872959,-0.2 74552,0.407748|C,-1.8702,-0.454176,-0.169087|H,-1.89026,-1.530906,-0.1 65356|C,-0.543872,0.169748,-0.527397|H,-0.649511,1.246742,-0.602559|H, -0.210047,-0.197587,-1.492832|C,0.543872,-0.169748,0.527397|H,0.649511 ,-1.246742,0.602559|H,0.210047,0.197587,1.492832|C,1.8702,0.454176,0.1 69087|C,2.956243,-0.218949,-0.14653|H,1.89026,1.530906,0.165356|H,3.87 2959,0.274552,-0.407748|H,2.974881,-1.293409,-0.153823||Version=EM64W- G09RevD.01|State=1-AG|HF=-231.6925353|RMSD=4.108e-009|RMSF=1.896e-005| Dipole=0.,0.,0.|Quadrupole=0.1209996,2.1320775,-2.2530771,-0.0282656,- 1.209633,0.1770729|PG=CI [X(C6H10)]||@ DESK: A WASTEBASKET WITH DRAWERS. Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 07 07:22:06 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/10=4,29=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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\H\opti_anti_2.chk" --------------- opti_anti_2_NEW --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.956243,0.218949,0.14653 H,0,-2.974881,1.293409,0.153823 H,0,-3.872959,-0.274552,0.407748 C,0,-1.8702,-0.454176,-0.169087 H,0,-1.89026,-1.530906,-0.165356 C,0,-0.543872,0.169748,-0.527397 H,0,-0.649511,1.246742,-0.602559 H,0,-0.210047,-0.197587,-1.492832 C,0,0.543872,-0.169748,0.527397 H,0,0.649511,-1.246742,0.602559 H,0,0.210047,0.197587,1.492832 C,0,1.8702,0.454176,0.169087 C,0,2.956243,-0.218949,-0.14653 H,0,1.89026,1.530906,0.165356 H,0,3.872959,0.274552,-0.407748 H,0,2.974881,-1.293409,-0.153823 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0734 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3161 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0769 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.5089 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0848 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.0856 calculate D2E/DX2 analytically ! ! R8 R(6,9) 1.5528 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.0848 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.0856 calculate D2E/DX2 analytically ! ! R11 R(9,12) 1.5089 calculate D2E/DX2 analytically ! ! R12 R(12,13) 1.3161 calculate D2E/DX2 analytically ! ! R13 R(12,14) 1.0769 calculate D2E/DX2 analytically ! ! R14 R(13,15) 1.0734 calculate D2E/DX2 analytically ! ! R15 R(13,16) 1.0746 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 116.3095 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.8227 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.8675 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 119.6796 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 124.8058 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 115.5066 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 109.9611 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 109.9726 calculate D2E/DX2 analytically ! ! A9 A(4,6,9) 111.3488 calculate D2E/DX2 analytically ! ! A10 A(7,6,8) 107.7151 calculate D2E/DX2 analytically ! ! A11 A(7,6,9) 109.4122 calculate D2E/DX2 analytically ! ! A12 A(8,6,9) 108.3445 calculate D2E/DX2 analytically ! ! A13 A(6,9,10) 109.4122 calculate D2E/DX2 analytically ! ! A14 A(6,9,11) 108.3445 calculate D2E/DX2 analytically ! ! A15 A(6,9,12) 111.3488 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 107.7151 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 109.9611 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 109.9726 calculate D2E/DX2 analytically ! ! A19 A(9,12,13) 124.8058 calculate D2E/DX2 analytically ! ! A20 A(9,12,14) 115.5066 calculate D2E/DX2 analytically ! ! A21 A(13,12,14) 119.6796 calculate D2E/DX2 analytically ! ! A22 A(12,13,15) 121.8675 calculate D2E/DX2 analytically ! ! A23 A(12,13,16) 121.8227 calculate D2E/DX2 analytically ! ! A24 A(15,13,16) 116.3095 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -179.9897 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 1.0921 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -0.1899 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -179.1081 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) -6.7722 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) -125.2258 calculate D2E/DX2 analytically ! ! D7 D(1,4,6,9) 114.6688 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,7) 174.2691 calculate D2E/DX2 analytically ! ! D9 D(5,4,6,8) 55.8156 calculate D2E/DX2 analytically ! ! D10 D(5,4,6,9) -64.2899 calculate D2E/DX2 analytically ! ! D11 D(4,6,9,10) 58.2398 calculate D2E/DX2 analytically ! ! D12 D(4,6,9,11) -58.9374 calculate D2E/DX2 analytically ! ! D13 D(4,6,9,12) 180.0 calculate D2E/DX2 analytically ! ! D14 D(7,6,9,10) 180.0 calculate D2E/DX2 analytically ! ! D15 D(7,6,9,11) 62.8227 calculate D2E/DX2 analytically ! ! D16 D(7,6,9,12) -58.2398 calculate D2E/DX2 analytically ! ! D17 D(8,6,9,10) -62.8227 calculate D2E/DX2 analytically ! ! D18 D(8,6,9,11) 180.0 calculate D2E/DX2 analytically ! ! D19 D(8,6,9,12) 58.9374 calculate D2E/DX2 analytically ! ! D20 D(6,9,12,13) -114.6688 calculate D2E/DX2 analytically ! ! D21 D(6,9,12,14) 64.2899 calculate D2E/DX2 analytically ! ! D22 D(10,9,12,13) 6.7722 calculate D2E/DX2 analytically ! ! D23 D(10,9,12,14) -174.2691 calculate D2E/DX2 analytically ! ! D24 D(11,9,12,13) 125.2258 calculate D2E/DX2 analytically ! ! D25 D(11,9,12,14) -55.8156 calculate D2E/DX2 analytically ! ! D26 D(9,12,13,15) 179.1081 calculate D2E/DX2 analytically ! ! D27 D(9,12,13,16) -1.0921 calculate D2E/DX2 analytically ! ! D28 D(14,12,13,15) 0.1899 calculate D2E/DX2 analytically ! ! D29 D(14,12,13,16) 179.9897 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956243 0.218949 0.146530 2 1 0 -2.974881 1.293409 0.153823 3 1 0 -3.872959 -0.274552 0.407748 4 6 0 -1.870200 -0.454176 -0.169087 5 1 0 -1.890260 -1.530906 -0.165356 6 6 0 -0.543872 0.169748 -0.527397 7 1 0 -0.649511 1.246742 -0.602559 8 1 0 -0.210047 -0.197587 -1.492832 9 6 0 0.543872 -0.169748 0.527397 10 1 0 0.649511 -1.246742 0.602559 11 1 0 0.210047 0.197587 1.492832 12 6 0 1.870200 0.454176 0.169087 13 6 0 2.956243 -0.218949 -0.146530 14 1 0 1.890260 1.530906 0.165356 15 1 0 3.872959 0.274552 -0.407748 16 1 0 2.974881 -1.293409 -0.153823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074646 0.000000 3 H 1.073381 1.824698 0.000000 4 C 1.316131 2.092521 2.091900 0.000000 5 H 2.072579 3.042209 2.416189 1.076923 0.000000 6 C 2.505221 2.763418 3.486362 1.508911 2.199104 7 H 2.634104 2.445739 3.704817 2.138013 3.073424 8 H 3.225307 3.546667 4.127354 2.138749 2.522508 9 C 3.542167 3.829100 4.419694 2.528583 2.873614 10 H 3.918887 4.448589 4.629885 2.751825 2.668498 11 H 3.440694 3.624574 4.251031 2.741204 3.185681 12 C 4.832224 4.917251 5.794125 3.863943 4.265379 13 C 5.935919 6.128268 6.851884 4.832224 5.020974 14 H 5.020974 4.870948 6.044264 4.265379 4.876104 15 H 6.851884 6.945959 7.808060 5.794125 6.044264 16 H 6.128268 6.495071 6.945959 4.917251 4.870948 6 7 8 9 10 6 C 0.000000 7 H 1.084770 0.000000 8 H 1.085559 1.752655 0.000000 9 C 1.552751 2.169656 2.156500 0.000000 10 H 2.169656 3.058959 2.496043 1.084770 0.000000 11 H 2.156500 2.496043 3.040860 1.085559 1.752655 12 C 2.528583 2.751825 2.741204 1.508911 2.138013 13 C 3.542167 3.918887 3.440694 2.505221 2.634104 14 H 2.873614 2.668498 3.185681 2.199104 3.073424 15 H 4.419694 4.629885 4.251031 3.486362 3.704817 16 H 3.829100 4.448589 3.624574 2.763418 2.445739 11 12 13 14 15 11 H 0.000000 12 C 2.138749 0.000000 13 C 3.225307 1.316131 0.000000 14 H 2.522508 1.076923 2.072579 0.000000 15 H 4.127354 2.091900 1.073381 2.416189 0.000000 16 H 3.546667 2.092521 1.074646 3.042209 1.824698 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956243 0.218949 0.146530 2 1 0 -2.974881 1.293409 0.153823 3 1 0 -3.872959 -0.274552 0.407748 4 6 0 -1.870200 -0.454176 -0.169087 5 1 0 -1.890260 -1.530906 -0.165356 6 6 0 -0.543872 0.169748 -0.527397 7 1 0 -0.649511 1.246742 -0.602559 8 1 0 -0.210047 -0.197587 -1.492832 9 6 0 0.543872 -0.169748 0.527397 10 1 0 0.649511 -1.246742 0.602559 11 1 0 0.210047 0.197587 1.492832 12 6 0 1.870200 0.454176 0.169087 13 6 0 2.956243 -0.218949 -0.146530 14 1 0 1.890260 1.530906 0.165356 15 1 0 3.872959 0.274552 -0.407748 16 1 0 2.974881 -1.293409 -0.153823 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053343 1.3639171 1.3466845 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0977241010 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.50D-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\myh11\Desktop\H\opti_anti_2.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 (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692535279 A.U. after 1 cycles NFock= 1 Conv=0.38D-09 -V/T= 2.0018 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= 2.10D+01 2.73D+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= 9.66D-01 2.22D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.61D-01 1.42D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 3.61D-03 1.12D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.12D-05 1.43D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 5.03D-07 1.31D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 3.74D-09 1.34D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 2.24D-11 9.49D-07. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.41D-13 1.13D-07. InvSVY: IOpt=1 It= 1 EMax= 1.55D-15 Solved reduced A of dimension 27 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= 1.81D+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= 4.27D-02 3.92D-02. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 1.83D-03 9.61D-03. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 2.79D-05 1.97D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 2.86D-07 9.06D-05. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 1.93D-09 7.51D-06. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 1.69D-11 8.57D-07. 16 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 1.19D-13 6.16D-08. 1 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 5.97D-16 4.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.94D-16 Solved reduced A of dimension 161 with 27 vectors. Isotropic polarizability for W= 0.000000 57.78 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 (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17276 -11.17254 -11.16817 -11.16796 -11.15786 Alpha occ. eigenvalues -- -11.15786 -1.09911 -1.05403 -0.97644 -0.86629 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65915 -0.63806 -0.61328 Alpha occ. eigenvalues -- -0.56625 -0.56537 -0.52799 -0.49669 -0.48257 Alpha occ. eigenvalues -- -0.46364 -0.37256 -0.35298 Alpha virt. eigenvalues -- 0.18372 0.19659 0.28203 0.28622 0.30479 Alpha virt. eigenvalues -- 0.32311 0.33427 0.34211 0.37389 0.37416 Alpha virt. eigenvalues -- 0.37826 0.39230 0.43789 0.51320 0.53018 Alpha virt. eigenvalues -- 0.60383 0.60433 0.85537 0.90360 0.92874 Alpha virt. eigenvalues -- 0.94064 0.98691 0.99996 1.01564 1.01846 Alpha virt. eigenvalues -- 1.09459 1.10512 1.11894 1.12370 1.12457 Alpha virt. eigenvalues -- 1.19320 1.21504 1.27300 1.30308 1.33136 Alpha virt. eigenvalues -- 1.36149 1.36848 1.39495 1.39600 1.42240 Alpha virt. eigenvalues -- 1.43029 1.46180 1.62115 1.66277 1.72142 Alpha virt. eigenvalues -- 1.76263 1.81102 1.98571 2.16367 2.22785 Alpha virt. eigenvalues -- 2.52945 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195556 0.399805 0.396010 0.544571 -0.040980 -0.080102 2 H 0.399805 0.469532 -0.021668 -0.054808 0.002310 -0.001951 3 H 0.396010 -0.021668 0.466151 -0.051141 -0.002115 0.002628 4 C 0.544571 -0.054808 -0.051141 5.268854 0.398238 0.273842 5 H -0.040980 0.002310 -0.002115 0.398238 0.459301 -0.040147 6 C -0.080102 -0.001951 0.002628 0.273842 -0.040147 5.462989 7 H 0.001785 0.002263 0.000055 -0.049644 0.002211 0.391661 8 H 0.000950 0.000058 -0.000059 -0.045509 -0.000553 0.382656 9 C 0.000763 0.000056 -0.000070 -0.082181 -0.000137 0.234554 10 H 0.000182 0.000003 0.000000 -0.000107 0.001403 -0.043498 11 H 0.000918 0.000062 -0.000010 0.000959 0.000209 -0.049134 12 C -0.000055 -0.000001 0.000001 0.004460 -0.000032 -0.082181 13 C 0.000000 0.000000 0.000000 -0.000055 0.000002 0.000763 14 H 0.000002 0.000000 0.000000 -0.000032 0.000000 -0.000137 15 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000070 16 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000056 7 8 9 10 11 12 1 C 0.001785 0.000950 0.000763 0.000182 0.000918 -0.000055 2 H 0.002263 0.000058 0.000056 0.000003 0.000062 -0.000001 3 H 0.000055 -0.000059 -0.000070 0.000000 -0.000010 0.000001 4 C -0.049644 -0.045509 -0.082181 -0.000107 0.000959 0.004460 5 H 0.002211 -0.000553 -0.000137 0.001403 0.000209 -0.000032 6 C 0.391661 0.382656 0.234554 -0.043498 -0.049134 -0.082181 7 H 0.499274 -0.022574 -0.043498 0.002813 -0.001045 -0.000107 8 H -0.022574 0.500985 -0.049134 -0.001045 0.003368 0.000959 9 C -0.043498 -0.049134 5.462989 0.391661 0.382656 0.273842 10 H 0.002813 -0.001045 0.391661 0.499274 -0.022574 -0.049644 11 H -0.001045 0.003368 0.382656 -0.022574 0.500985 -0.045509 12 C -0.000107 0.000959 0.273842 -0.049644 -0.045509 5.268854 13 C 0.000182 0.000918 -0.080102 0.001785 0.000950 0.544571 14 H 0.001403 0.000209 -0.040147 0.002211 -0.000553 0.398238 15 H 0.000000 -0.000010 0.002628 0.000055 -0.000059 -0.051141 16 H 0.000003 0.000062 -0.001951 0.002263 0.000058 -0.054808 13 14 15 16 1 C 0.000000 0.000002 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000055 -0.000032 0.000001 -0.000001 5 H 0.000002 0.000000 0.000000 0.000000 6 C 0.000763 -0.000137 -0.000070 0.000056 7 H 0.000182 0.001403 0.000000 0.000003 8 H 0.000918 0.000209 -0.000010 0.000062 9 C -0.080102 -0.040147 0.002628 -0.001951 10 H 0.001785 0.002211 0.000055 0.002263 11 H 0.000950 -0.000553 -0.000059 0.000058 12 C 0.544571 0.398238 -0.051141 -0.054808 13 C 5.195556 -0.040980 0.396010 0.399805 14 H -0.040980 0.459301 -0.002115 0.002310 15 H 0.396010 -0.002115 0.466151 -0.021668 16 H 0.399805 0.002310 -0.021668 0.469532 Mulliken charges: 1 1 C -0.419405 2 H 0.204339 3 H 0.210218 4 C -0.207448 5 H 0.220290 6 C -0.451931 7 H 0.215216 8 H 0.228721 9 C -0.451931 10 H 0.215216 11 H 0.228721 12 C -0.207448 13 C -0.419405 14 H 0.220290 15 H 0.210218 16 H 0.204339 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004848 4 C 0.012842 6 C -0.007994 9 C -0.007994 12 C 0.012842 13 C -0.004848 APT charges: 1 1 C -0.143437 2 H 0.036942 3 H 0.029274 4 C 0.024144 5 H 0.011293 6 C 0.081290 7 H -0.020739 8 H -0.018766 9 C 0.081290 10 H -0.020739 11 H -0.018766 12 C 0.024144 13 C -0.143437 14 H 0.011293 15 H 0.029274 16 H 0.036942 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.077221 4 C 0.035436 6 C 0.041785 9 C 0.041785 12 C 0.035436 13 C -0.077221 Electronic spatial extent (au): = 910.2374 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8996 YY= -36.1946 ZZ= -42.0928 XY= -0.0380 XZ= -1.6270 YZ= 0.2382 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1627 YY= 2.8677 ZZ= -3.0305 XY= -0.0380 XZ= -1.6270 YZ= 0.2382 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= -1018.0947 YYYY= -93.2289 ZZZZ= -87.8182 XXXY= 3.9002 XXXZ= -36.2174 YYYX= -1.7141 YYYZ= 0.1251 ZZZX= -1.0229 ZZZY= 1.3288 XXYY= -183.1996 XXZZ= -217.8856 YYZZ= -33.4076 XXYZ= -1.2368 YYXZ= -0.6187 ZZXY= -0.2038 N-N= 2.130977241010D+02 E-N=-9.643706594210D+02 KE= 2.312831654894D+02 Symmetry AG KE= 1.171603313875D+02 Symmetry AU KE= 1.141228341019D+02 Exact polarizability: 85.791 -10.679 54.907 -11.169 2.520 32.642 Approx polarizability: 61.361 -9.976 50.810 -9.479 3.057 29.387 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 --- -5.6900 -2.3524 -2.0906 0.0009 0.0010 0.0011 Low frequencies --- 71.1958 85.6857 116.1451 Diagonal vibrational polarizability: 1.3848412 0.6885786 4.7876067 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 0.0000000 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 AU AU AG Frequencies -- 71.1958 85.6857 116.1451 Red. masses -- 2.6544 2.7318 2.4547 Frc consts -- 0.0079 0.0118 0.0195 IR Inten -- 0.0092 0.0635 0.0000 Raman Activ -- 0.0000 0.0000 12.3536 Depolar (P) -- 0.0000 0.0000 0.7423 Depolar (U) -- 0.0000 0.0000 0.8521 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 0.21 0.05 0.18 0.03 -0.13 -0.02 -0.10 2 1 0.10 -0.03 0.45 0.20 0.18 -0.06 -0.24 -0.02 -0.27 3 1 0.07 -0.05 0.24 -0.01 0.33 0.12 -0.11 -0.07 -0.11 4 6 -0.02 0.00 -0.10 -0.06 0.00 0.04 -0.03 0.04 0.12 5 1 -0.06 0.00 -0.33 -0.20 0.01 0.13 0.06 0.04 0.29 6 6 -0.04 0.03 -0.12 0.00 -0.18 -0.07 -0.06 0.09 0.10 7 1 -0.06 0.03 -0.09 0.11 -0.18 -0.16 -0.07 0.10 0.28 8 1 -0.04 0.05 -0.13 -0.06 -0.30 -0.04 -0.18 0.25 -0.01 9 6 -0.04 0.03 -0.12 0.00 -0.18 -0.07 0.06 -0.09 -0.10 10 1 -0.06 0.03 -0.09 0.11 -0.18 -0.16 0.07 -0.10 -0.28 11 1 -0.04 0.05 -0.13 -0.06 -0.30 -0.04 0.18 -0.25 0.01 12 6 -0.02 0.00 -0.10 -0.06 0.00 0.04 0.03 -0.04 -0.12 13 6 0.05 -0.03 0.21 0.05 0.18 0.03 0.13 0.02 0.10 14 1 -0.06 0.00 -0.33 -0.20 0.01 0.13 -0.06 -0.04 -0.29 15 1 0.07 -0.05 0.24 -0.01 0.33 0.12 0.11 0.07 0.11 16 1 0.10 -0.03 0.45 0.20 0.18 -0.06 0.24 0.02 0.27 4 5 6 AU AG AG Frequencies -- 248.8325 376.4968 444.6734 Red. masses -- 1.7818 2.5306 1.9625 Frc consts -- 0.0650 0.2114 0.2286 IR Inten -- 0.4341 0.0000 0.0000 Raman Activ -- 0.0000 11.2644 6.8855 Depolar (P) -- 0.0000 0.4791 0.5543 Depolar (U) -- 0.0000 0.6479 0.7133 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.03 0.16 0.00 -0.02 -0.07 -0.05 0.04 2 1 -0.16 -0.04 -0.27 0.12 0.00 -0.28 -0.37 -0.05 -0.02 3 1 0.09 -0.10 0.27 0.21 0.02 0.17 0.09 -0.29 0.15 4 6 0.04 0.02 0.10 0.17 0.00 0.04 0.03 0.15 -0.02 5 1 0.17 0.01 0.41 0.29 0.00 0.28 0.14 0.14 0.10 6 6 -0.03 0.04 -0.14 0.06 0.08 0.00 0.07 0.03 -0.08 7 1 -0.04 0.03 -0.20 0.04 0.09 0.17 0.23 0.04 -0.24 8 1 -0.10 -0.05 -0.13 0.10 0.22 -0.04 0.09 -0.18 0.01 9 6 -0.03 0.04 -0.14 -0.06 -0.08 0.00 -0.07 -0.03 0.08 10 1 -0.04 0.03 -0.20 -0.04 -0.09 -0.17 -0.23 -0.04 0.24 11 1 -0.10 -0.05 -0.13 -0.10 -0.22 0.04 -0.09 0.18 -0.01 12 6 0.04 0.02 0.10 -0.17 0.00 -0.04 -0.03 -0.15 0.02 13 6 -0.01 -0.04 0.03 -0.16 0.00 0.02 0.07 0.05 -0.04 14 1 0.17 0.01 0.41 -0.29 0.00 -0.28 -0.14 -0.14 -0.10 15 1 0.09 -0.10 0.27 -0.21 -0.02 -0.17 -0.09 0.29 -0.15 16 1 -0.16 -0.04 -0.27 -0.12 0.00 0.28 0.37 0.05 0.02 7 8 9 AU AG AU Frequencies -- 505.5430 682.2959 744.7824 Red. masses -- 1.9492 1.5748 1.4537 Frc consts -- 0.2935 0.4319 0.4751 IR Inten -- 2.7357 0.0000 32.9096 Raman Activ -- 0.0000 23.8543 0.0000 Depolar (P) -- 0.0000 0.5540 0.0000 Depolar (U) -- 0.0000 0.7130 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.03 -0.02 -0.03 0.01 0.03 -0.01 0.01 0.02 2 1 0.32 0.03 -0.18 -0.05 0.01 -0.31 -0.15 0.01 -0.27 3 1 0.01 0.26 0.10 0.07 0.08 0.50 0.14 -0.04 0.48 4 6 0.00 -0.13 0.00 -0.09 -0.04 -0.10 -0.04 0.02 -0.12 5 1 0.02 -0.13 0.10 -0.03 -0.04 0.21 0.01 0.01 0.18 6 6 -0.10 0.06 0.01 -0.03 0.02 -0.06 0.03 -0.03 0.05 7 1 -0.29 0.06 0.20 -0.10 0.02 0.10 0.07 -0.01 0.21 8 1 -0.05 0.28 -0.06 0.09 0.18 -0.08 0.16 0.14 0.03 9 6 -0.10 0.06 0.01 0.03 -0.02 0.06 0.03 -0.03 0.05 10 1 -0.29 0.06 0.20 0.10 -0.02 -0.10 0.07 -0.01 0.21 11 1 -0.05 0.28 -0.06 -0.09 -0.18 0.08 0.16 0.14 0.03 12 6 0.00 -0.13 0.00 0.09 0.04 0.10 -0.04 0.02 -0.12 13 6 0.10 0.03 -0.02 0.03 -0.01 -0.03 -0.01 0.01 0.02 14 1 0.02 -0.13 0.10 0.03 0.04 -0.21 0.01 0.01 0.18 15 1 0.01 0.26 0.10 -0.07 -0.08 -0.50 0.14 -0.04 0.48 16 1 0.32 0.03 -0.18 0.05 -0.01 0.31 -0.15 0.01 -0.27 10 11 12 AU AU AG Frequencies -- 854.5573 975.4244 1027.8782 Red. masses -- 1.2447 2.9021 1.7806 Frc consts -- 0.5355 1.6269 1.1084 IR Inten -- 5.0361 0.3722 0.0000 Raman Activ -- 0.0000 0.0000 9.6761 Depolar (P) -- 0.0000 0.0000 0.2245 Depolar (U) -- 0.0000 0.0000 0.3667 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 -0.11 -0.02 0.03 0.06 0.04 -0.03 2 1 -0.09 0.01 0.07 0.25 -0.01 -0.05 -0.34 0.03 0.05 3 1 -0.03 -0.05 -0.12 -0.31 0.36 0.07 0.30 -0.34 0.10 4 6 0.00 0.01 0.04 -0.10 -0.11 0.03 0.03 0.05 -0.05 5 1 -0.08 0.01 0.00 -0.04 -0.12 0.01 -0.18 0.06 0.03 6 6 0.05 -0.05 -0.06 0.19 0.10 -0.05 -0.06 -0.11 0.08 7 1 0.04 -0.01 0.45 0.13 0.09 -0.13 -0.22 -0.12 0.16 8 1 -0.15 0.38 -0.28 0.25 0.06 -0.02 -0.08 0.04 0.02 9 6 0.05 -0.05 -0.06 0.19 0.10 -0.05 0.06 0.11 -0.08 10 1 0.04 -0.01 0.45 0.13 0.09 -0.13 0.22 0.12 -0.16 11 1 -0.15 0.38 -0.28 0.25 0.06 -0.02 0.08 -0.04 -0.02 12 6 0.00 0.01 0.04 -0.10 -0.11 0.03 -0.03 -0.05 0.05 13 6 -0.02 0.01 0.00 -0.11 -0.02 0.03 -0.06 -0.04 0.03 14 1 -0.08 0.01 0.00 -0.04 -0.12 0.01 0.18 -0.06 -0.03 15 1 -0.03 -0.05 -0.12 -0.31 0.36 0.07 -0.30 0.34 -0.10 16 1 -0.09 0.01 0.07 0.25 -0.01 -0.05 0.34 -0.03 -0.05 13 14 15 AG AG AU Frequencies -- 1050.5219 1095.2084 1112.1333 Red. masses -- 2.8327 1.6686 1.2405 Frc consts -- 1.8419 1.1792 0.9040 IR Inten -- 0.0000 0.0000 153.0325 Raman Activ -- 14.2513 9.5217 0.0000 Depolar (P) -- 0.5901 0.2238 0.0000 Depolar (U) -- 0.7422 0.3657 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.02 -0.02 -0.03 -0.05 0.03 0.00 0.10 2 1 -0.12 0.02 0.03 0.20 -0.02 0.06 -0.15 0.00 -0.56 3 1 -0.06 0.00 -0.01 0.04 0.12 0.44 -0.10 0.01 -0.31 4 6 -0.04 -0.04 0.02 -0.01 0.01 -0.04 0.00 0.00 -0.01 5 1 -0.21 -0.05 0.11 0.16 0.01 -0.08 -0.05 0.00 -0.22 6 6 0.25 -0.08 0.09 0.01 0.01 0.16 0.00 0.00 0.00 7 1 0.15 -0.07 0.32 0.21 0.01 -0.12 0.02 0.00 0.00 8 1 0.41 0.19 0.05 -0.12 -0.26 0.21 0.00 -0.01 0.01 9 6 -0.25 0.08 -0.09 -0.01 -0.01 -0.16 0.00 0.00 0.00 10 1 -0.15 0.07 -0.32 -0.21 -0.01 0.12 0.02 0.00 0.00 11 1 -0.41 -0.19 -0.05 0.12 0.26 -0.21 0.00 -0.01 0.01 12 6 0.04 0.04 -0.02 0.01 -0.01 0.04 0.00 0.00 -0.01 13 6 0.05 -0.02 -0.02 0.02 0.03 0.05 0.03 0.00 0.10 14 1 0.21 0.05 -0.11 -0.16 -0.01 0.08 -0.05 0.00 -0.22 15 1 0.06 0.00 0.01 -0.04 -0.12 -0.44 -0.10 0.01 -0.31 16 1 0.12 -0.02 -0.03 -0.20 0.02 -0.06 -0.15 0.00 -0.56 16 17 18 AG AU AG Frequencies -- 1113.7019 1160.2226 1175.0378 Red. masses -- 1.2592 1.1756 1.3871 Frc consts -- 0.9202 0.9323 1.1284 IR Inten -- 0.0000 1.9215 0.0000 Raman Activ -- 4.6228 0.0000 18.2186 Depolar (P) -- 0.5570 0.0000 0.6273 Depolar (U) -- 0.7155 0.0000 0.7710 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.09 -0.03 -0.03 -0.04 0.02 0.00 0.05 2 1 0.12 0.01 0.58 0.15 -0.02 -0.15 0.05 0.00 0.08 3 1 0.07 -0.03 0.18 0.00 0.13 0.35 -0.10 0.01 -0.34 4 6 0.00 -0.01 0.02 0.03 0.03 0.05 -0.03 0.01 -0.10 5 1 0.02 -0.01 0.28 0.07 0.03 -0.48 0.20 0.01 0.54 6 6 0.00 0.00 -0.05 -0.02 -0.01 0.01 -0.01 0.00 0.05 7 1 -0.07 0.00 0.02 0.16 0.01 0.06 0.02 -0.01 -0.05 8 1 0.04 0.09 -0.07 -0.19 -0.05 -0.04 -0.02 -0.06 0.07 9 6 0.00 0.00 0.05 -0.02 -0.01 0.01 0.01 0.00 -0.05 10 1 0.07 0.00 -0.02 0.16 0.01 0.06 -0.02 0.01 0.05 11 1 -0.04 -0.09 0.07 -0.19 -0.05 -0.04 0.02 0.06 -0.07 12 6 0.00 0.01 -0.02 0.03 0.03 0.05 0.03 -0.01 0.10 13 6 0.03 -0.01 0.09 -0.03 -0.03 -0.04 -0.02 0.00 -0.05 14 1 -0.02 0.01 -0.28 0.07 0.03 -0.48 -0.20 -0.01 -0.54 15 1 -0.07 0.03 -0.18 0.00 0.13 0.35 0.10 -0.01 0.34 16 1 -0.12 -0.01 -0.58 0.15 -0.02 -0.15 -0.05 0.00 -0.08 19 20 21 AU AG AU Frequencies -- 1177.2477 1305.5477 1377.4652 Red. masses -- 1.2544 1.9288 1.3244 Frc consts -- 1.0243 1.9370 1.4806 IR Inten -- 9.6405 0.0000 1.7947 Raman Activ -- 0.0000 4.8443 0.0000 Depolar (P) -- 0.0000 0.7367 0.0000 Depolar (U) -- 0.0000 0.8484 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 -0.03 -0.06 -0.05 0.02 -0.04 -0.02 0.01 2 1 -0.28 0.03 -0.01 0.27 -0.04 -0.07 0.10 -0.01 -0.01 3 1 0.20 -0.20 0.15 -0.21 0.26 0.05 -0.13 0.15 0.02 4 6 -0.01 -0.05 0.06 0.06 0.11 -0.02 0.05 0.06 0.02 5 1 -0.38 -0.04 -0.25 0.30 0.11 -0.08 0.08 0.06 -0.08 6 6 0.03 0.02 -0.01 -0.01 -0.14 -0.02 -0.02 -0.06 -0.03 7 1 -0.24 -0.01 -0.10 -0.16 -0.13 0.27 -0.40 -0.09 0.02 8 1 0.16 0.02 0.03 -0.02 0.16 -0.13 0.48 0.12 0.08 9 6 0.03 0.02 -0.01 0.01 0.14 0.02 -0.02 -0.06 -0.03 10 1 -0.24 -0.01 -0.10 0.16 0.13 -0.27 -0.40 -0.09 0.02 11 1 0.16 0.02 0.03 0.02 -0.16 0.13 0.48 0.12 0.08 12 6 -0.01 -0.05 0.06 -0.06 -0.11 0.02 0.05 0.06 0.02 13 6 0.02 0.05 -0.03 0.06 0.05 -0.02 -0.04 -0.02 0.01 14 1 -0.38 -0.04 -0.25 -0.30 -0.11 0.08 0.08 0.06 -0.08 15 1 0.20 -0.20 0.15 0.21 -0.26 -0.05 -0.13 0.15 0.02 16 1 -0.28 0.03 -0.01 -0.27 0.04 0.07 0.10 -0.01 -0.01 22 23 24 AU AG AU Frequencies -- 1429.7973 1443.5158 1469.5881 Red. masses -- 1.2820 1.1097 1.2536 Frc consts -- 1.5442 1.3623 1.5952 IR Inten -- 0.3821 0.0000 1.1950 Raman Activ -- 0.0000 75.1866 0.0000 Depolar (P) -- 0.0000 0.5867 0.0000 Depolar (U) -- 0.0000 0.7396 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.01 -0.03 0.03 0.01 0.03 -0.08 -0.01 2 1 -0.07 0.02 0.05 -0.14 0.04 0.04 0.30 -0.08 -0.08 3 1 0.05 -0.08 -0.05 -0.05 0.06 0.01 0.01 -0.03 -0.01 4 6 -0.02 -0.04 0.04 0.02 -0.01 0.01 0.00 0.06 0.01 5 1 0.14 -0.04 -0.07 0.26 -0.02 -0.10 -0.56 0.08 0.15 6 6 -0.08 0.01 -0.05 -0.02 0.02 0.03 -0.02 0.01 -0.01 7 1 0.47 0.07 0.14 -0.37 -0.02 -0.17 0.17 0.04 0.02 8 1 0.42 0.03 0.12 0.43 -0.01 0.20 0.09 0.02 0.03 9 6 -0.08 0.01 -0.05 0.02 -0.02 -0.03 -0.02 0.01 -0.01 10 1 0.47 0.07 0.14 0.37 0.02 0.17 0.17 0.04 0.02 11 1 0.42 0.03 0.12 -0.43 0.01 -0.20 0.09 0.02 0.03 12 6 -0.02 -0.04 0.04 -0.02 0.01 -0.01 0.00 0.06 0.01 13 6 0.01 0.03 -0.01 0.03 -0.03 -0.01 0.03 -0.08 -0.01 14 1 0.14 -0.04 -0.07 -0.26 0.02 0.10 -0.56 0.08 0.15 15 1 0.05 -0.08 -0.05 0.05 -0.06 -0.01 0.01 -0.03 -0.01 16 1 -0.07 0.02 0.05 0.14 -0.04 -0.04 0.30 -0.08 -0.08 25 26 27 AG AG AG Frequencies -- 1471.1850 1497.7394 1613.8061 Red. masses -- 1.2664 1.3063 1.1759 Frc consts -- 1.6149 1.7265 1.8044 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 13.2820 9.8804 42.4540 Depolar (P) -- 0.2645 0.5650 0.4638 Depolar (U) -- 0.4184 0.7220 0.6337 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 0.00 0.01 0.00 0.00 -0.01 0.02 0.00 2 1 -0.26 0.07 0.07 0.05 0.00 0.02 0.40 0.01 -0.12 3 1 0.03 -0.03 -0.01 0.03 -0.06 -0.03 0.22 -0.42 -0.07 4 6 -0.02 -0.07 0.00 -0.01 0.00 0.02 -0.08 0.02 0.02 5 1 0.52 -0.08 -0.14 0.04 0.00 0.00 0.18 0.02 -0.06 6 6 0.02 -0.03 -0.02 -0.11 -0.03 -0.02 0.02 -0.01 0.01 7 1 0.18 -0.01 0.11 0.48 0.04 0.23 -0.06 -0.02 -0.14 8 1 -0.24 0.01 -0.12 0.41 0.00 0.16 0.05 0.14 -0.04 9 6 -0.02 0.03 0.02 0.11 0.03 0.02 -0.02 0.01 -0.01 10 1 -0.18 0.01 -0.11 -0.48 -0.04 -0.23 0.06 0.02 0.14 11 1 0.24 -0.01 0.12 -0.41 0.00 -0.16 -0.05 -0.14 0.04 12 6 0.02 0.07 0.00 0.01 0.00 -0.02 0.08 -0.02 -0.02 13 6 0.01 -0.07 0.00 -0.01 0.00 0.00 0.01 -0.02 0.00 14 1 -0.52 0.08 0.14 -0.04 0.00 0.00 -0.18 -0.02 0.06 15 1 -0.03 0.03 0.01 -0.03 0.06 0.03 -0.22 0.42 0.07 16 1 0.26 -0.07 -0.07 -0.05 0.00 -0.02 -0.40 -0.01 0.12 28 29 30 AU AG AU Frequencies -- 1617.2415 1647.0826 1656.2265 Red. masses -- 1.1807 1.0888 1.0989 Frc consts -- 1.8195 1.7404 1.7759 IR Inten -- 2.7024 0.0000 12.6761 Raman Activ -- 0.0000 22.3540 0.0000 Depolar (P) -- 0.0000 0.7448 0.0000 Depolar (U) -- 0.0000 0.8537 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 1 -0.41 -0.02 0.12 0.10 0.01 -0.02 0.07 0.00 -0.01 3 1 -0.22 0.43 0.06 0.05 -0.10 -0.02 0.03 -0.07 -0.01 4 6 0.08 -0.02 -0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 5 1 -0.20 -0.02 0.06 0.04 0.00 0.00 0.02 0.00 0.01 6 6 -0.02 0.01 -0.01 0.03 0.03 -0.04 0.02 0.04 -0.05 7 1 0.08 0.02 0.09 -0.21 0.03 0.44 -0.17 0.04 0.46 8 1 -0.03 -0.10 0.04 -0.02 -0.46 0.15 -0.01 -0.47 0.15 9 6 -0.02 0.01 -0.01 -0.03 -0.03 0.04 0.02 0.04 -0.05 10 1 0.08 0.02 0.09 0.21 -0.03 -0.44 -0.17 0.04 0.46 11 1 -0.03 -0.10 0.04 0.02 0.46 -0.15 -0.01 -0.47 0.15 12 6 0.08 -0.02 -0.02 0.02 0.00 0.00 -0.01 0.00 0.00 13 6 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 1 -0.20 -0.02 0.06 -0.04 0.00 0.00 0.02 0.00 0.01 15 1 -0.22 0.43 0.06 -0.05 0.10 0.02 0.03 -0.07 -0.01 16 1 -0.41 -0.02 0.12 -0.10 -0.01 0.02 0.07 0.00 -0.01 31 32 33 AG AU AG Frequencies -- 1855.6404 1858.1539 3198.7649 Red. masses -- 4.0011 4.0485 1.0574 Frc consts -- 8.1175 8.2359 6.3743 IR Inten -- 0.0000 16.8590 0.0000 Raman Activ -- 55.9053 0.0000 141.8234 Depolar (P) -- 0.1643 0.0000 0.1439 Depolar (U) -- 0.2822 0.0000 0.2516 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.12 -0.06 -0.21 0.12 0.06 0.00 0.00 0.00 2 1 -0.32 -0.17 0.09 0.32 0.17 -0.09 0.00 0.01 0.00 3 1 0.02 0.34 -0.01 -0.02 -0.34 0.01 0.00 0.00 0.00 4 6 -0.24 0.10 0.07 0.24 -0.10 -0.07 0.00 0.00 0.00 5 1 0.24 0.13 -0.07 -0.25 -0.13 0.07 0.00 -0.01 0.00 6 6 0.03 -0.01 -0.01 -0.04 0.01 0.01 0.01 0.02 -0.04 7 1 -0.10 -0.01 0.02 0.12 0.02 0.00 0.04 -0.42 0.01 8 1 0.11 0.04 0.01 -0.08 -0.04 0.01 -0.18 0.20 0.50 9 6 -0.03 0.01 0.01 -0.04 0.01 0.01 -0.01 -0.02 0.04 10 1 0.10 0.01 -0.02 0.12 0.02 0.00 -0.04 0.42 -0.01 11 1 -0.11 -0.04 -0.01 -0.08 -0.04 0.01 0.18 -0.20 -0.50 12 6 0.24 -0.10 -0.07 0.24 -0.10 -0.07 0.00 0.00 0.00 13 6 -0.21 0.12 0.06 -0.21 0.12 0.06 0.00 0.00 0.00 14 1 -0.24 -0.13 0.07 -0.25 -0.13 0.07 0.00 0.01 0.00 15 1 -0.02 -0.34 0.01 -0.02 -0.34 0.01 0.00 0.00 0.00 16 1 0.32 0.17 -0.09 0.32 0.17 -0.09 0.00 -0.01 0.00 34 35 36 AU AG AU Frequencies -- 3206.0641 3228.9120 3253.1484 Red. masses -- 1.0580 1.1026 1.1048 Frc consts -- 6.4072 6.7732 6.8887 IR Inten -- 48.1979 0.0000 24.1238 Raman Activ -- 0.0000 111.2618 0.0000 Depolar (P) -- 0.0000 0.7447 0.0000 Depolar (U) -- 0.0000 0.8537 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 3 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.01 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 1 0.00 -0.02 0.00 0.00 0.07 0.00 0.00 -0.14 0.00 6 6 -0.01 -0.02 0.04 -0.01 0.06 0.03 0.02 -0.06 -0.03 7 1 -0.05 0.46 -0.02 0.05 -0.56 0.04 -0.05 0.52 -0.04 8 1 0.17 -0.19 -0.47 0.13 -0.13 -0.37 -0.14 0.15 0.40 9 6 -0.01 -0.02 0.04 0.01 -0.06 -0.03 0.02 -0.06 -0.03 10 1 -0.05 0.46 -0.02 -0.05 0.56 -0.04 -0.05 0.52 -0.04 11 1 0.17 -0.19 -0.47 -0.13 0.13 0.37 -0.14 0.15 0.40 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.02 0.00 0.00 -0.07 0.00 0.00 -0.14 0.00 15 1 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.01 -0.01 16 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 37 38 39 AG AU AU Frequencies -- 3302.9867 3304.2249 3315.9274 Red. masses -- 1.0705 1.0693 1.0848 Frc consts -- 6.8808 6.8787 7.0276 IR Inten -- 0.0000 41.3715 12.2355 Raman Activ -- 49.0290 0.0000 0.0000 Depolar (P) -- 0.6361 0.0000 0.0000 Depolar (U) -- 0.7776 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.01 0.03 -0.01 -0.01 0.03 -0.03 -0.01 2 1 0.00 0.29 0.00 0.00 0.31 0.00 0.00 0.47 0.00 3 1 -0.30 -0.17 0.08 -0.31 -0.17 0.09 -0.22 -0.13 0.06 4 6 0.00 -0.04 0.00 0.00 -0.04 0.00 -0.01 0.04 0.00 5 1 0.01 0.54 0.00 0.01 0.50 0.00 -0.01 -0.45 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 7 1 0.00 0.05 0.00 -0.01 0.11 -0.01 0.01 -0.05 0.00 8 1 -0.01 0.01 0.03 -0.02 0.02 0.06 0.02 -0.01 -0.04 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 10 1 0.00 -0.05 0.00 -0.01 0.11 -0.01 0.01 -0.05 0.00 11 1 0.01 -0.01 -0.03 -0.02 0.02 0.06 0.02 -0.01 -0.04 12 6 0.00 0.04 0.00 0.00 -0.04 0.00 -0.01 0.04 0.00 13 6 -0.03 0.01 0.01 0.03 -0.01 -0.01 0.03 -0.03 -0.01 14 1 -0.01 -0.54 0.00 0.01 0.50 0.00 -0.01 -0.45 0.00 15 1 0.30 0.17 -0.08 -0.31 -0.17 0.09 -0.22 -0.13 0.06 16 1 0.00 -0.29 0.00 0.00 0.31 0.00 0.00 0.47 0.00 40 41 42 AG AG AU Frequencies -- 3315.9331 3385.4195 3385.4700 Red. masses -- 1.0835 1.1139 1.1139 Frc consts -- 7.0193 7.5218 7.5220 IR Inten -- 0.0000 0.0000 45.3069 Raman Activ -- 253.4960 153.5488 0.0000 Depolar (P) -- 0.1526 0.5935 0.0000 Depolar (U) -- 0.2648 0.7449 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.01 -0.04 -0.06 0.01 0.04 0.06 -0.01 2 1 0.00 0.48 0.00 -0.01 0.43 0.00 0.02 -0.43 0.00 3 1 -0.24 -0.14 0.07 0.47 0.25 -0.13 -0.47 -0.25 0.13 4 6 -0.01 0.04 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 5 1 -0.01 -0.43 0.00 0.00 0.12 0.00 0.00 -0.12 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 8 1 0.01 -0.01 -0.03 0.00 0.00 0.01 0.00 0.00 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 11 1 -0.01 0.01 0.03 0.00 0.00 -0.01 0.00 0.00 -0.01 12 6 0.01 -0.04 0.00 0.00 0.01 0.00 0.00 0.01 0.00 13 6 -0.03 0.03 0.01 0.04 0.06 -0.01 0.04 0.06 -0.01 14 1 0.01 0.43 0.00 0.00 -0.12 0.00 0.00 -0.12 0.00 15 1 0.24 0.14 -0.07 -0.47 -0.25 0.13 -0.47 -0.25 0.13 16 1 0.00 -0.48 0.00 0.01 -0.43 0.00 0.02 -0.43 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 113.467671323.204501340.13661 X 0.99998 -0.00414 -0.00570 Y 0.00386 0.99889 -0.04702 Z 0.00589 0.04700 0.99888 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.76333 0.06546 0.06463 Rotational constants (GHZ): 15.90533 1.36392 1.34668 Zero-point vibrational energy 401690.6 (Joules/Mol) 96.00636 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 102.43 123.28 167.11 358.01 541.69 (Kelvin) 639.78 727.36 981.67 1071.57 1229.52 1403.42 1478.89 1511.46 1575.76 1600.11 1602.37 1669.30 1690.62 1693.79 1878.39 1981.86 2057.16 2076.89 2114.41 2116.70 2154.91 2321.90 2326.85 2369.78 2382.94 2669.85 2673.47 4602.30 4612.81 4645.68 4680.55 4752.26 4754.04 4770.87 4770.88 4870.86 4870.93 Zero-point correction= 0.152996 (Hartree/Particle) Thermal correction to Energy= 0.159970 Thermal correction to Enthalpy= 0.160914 Thermal correction to Gibbs Free Energy= 0.121620 Sum of electronic and zero-point Energies= -231.539539 Sum of electronic and thermal Energies= -231.532565 Sum of electronic and thermal Enthalpies= -231.531621 Sum of electronic and thermal Free Energies= -231.570916 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.383 23.385 82.703 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.800 Vibrational 98.605 17.423 16.773 Vibration 1 0.598 1.968 4.120 Vibration 2 0.601 1.959 3.756 Vibration 3 0.608 1.936 3.164 Vibration 4 0.662 1.765 1.739 Vibration 5 0.747 1.520 1.053 Vibration 6 0.804 1.373 0.812 Vibration 7 0.861 1.238 0.644 Q Log10(Q) Ln(Q) Total Bot 0.114547D-55 -55.941016 -128.808950 Total V=0 0.270426D+15 14.432048 33.231020 Vib (Bot) 0.244071D-68 -68.612484 -157.986083 Vib (Bot) 1 0.289637D+01 0.461854 1.063458 Vib (Bot) 2 0.240129D+01 0.380444 0.876004 Vib (Bot) 3 0.176105D+01 0.245771 0.565909 Vib (Bot) 4 0.784783D+00 -0.105250 -0.242348 Vib (Bot) 5 0.481404D+00 -0.317490 -0.731048 Vib (Bot) 6 0.387310D+00 -0.411941 -0.948530 Vib (Bot) 7 0.323499D+00 -0.490127 -1.128558 Vib (V=0) 0.576210D+02 1.760581 4.053887 Vib (V=0) 1 0.343921D+01 0.536459 1.235242 Vib (V=0) 2 0.295279D+01 0.470232 1.082750 Vib (V=0) 3 0.233065D+01 0.367478 0.846149 Vib (V=0) 4 0.143053D+01 0.155497 0.358044 Vib (V=0) 5 0.119408D+01 0.077034 0.177378 Vib (V=0) 6 0.113246D+01 0.054024 0.124395 Vib (V=0) 7 0.109553D+01 0.039623 0.091235 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.160572D+06 5.205670 11.986499 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027039 -0.000001469 -0.000001873 2 1 -0.000002815 0.000005614 -0.000000836 3 1 0.000003692 0.000002610 0.000006146 4 6 0.000027335 0.000001231 0.000002603 5 1 -0.000002539 -0.000008016 -0.000006148 6 6 -0.000067372 -0.000001645 -0.000044424 7 1 0.000019371 -0.000003682 0.000003470 8 1 0.000002624 0.000002751 0.000000131 9 6 0.000067372 0.000001645 0.000044424 10 1 -0.000019371 0.000003682 -0.000003470 11 1 -0.000002624 -0.000002751 -0.000000131 12 6 -0.000027335 -0.000001231 -0.000002603 13 6 0.000027039 0.000001469 0.000001873 14 1 0.000002539 0.000008016 0.000006148 15 1 -0.000003692 -0.000002610 -0.000006146 16 1 0.000002815 -0.000005614 0.000000836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067372 RMS 0.000018962 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000059979 RMS 0.000010307 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00208 0.00215 0.00312 0.02431 0.02440 Eigenvalues --- 0.03691 0.03715 0.04582 0.05120 0.05214 Eigenvalues --- 0.05224 0.05267 0.05357 0.08893 0.09237 Eigenvalues --- 0.12187 0.12766 0.12842 0.13669 0.14036 Eigenvalues --- 0.15071 0.15759 0.16513 0.18825 0.20198 Eigenvalues --- 0.20308 0.24615 0.29002 0.32234 0.33773 Eigenvalues --- 0.36413 0.36687 0.37397 0.37619 0.38874 Eigenvalues --- 0.38893 0.39514 0.39525 0.39953 0.39961 Eigenvalues --- 0.74225 0.74263 Angle between quadratic step and forces= 52.77 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011666 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.94D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03079 0.00001 0.00000 0.00001 0.00001 2.03080 R2 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 R3 2.48713 0.00003 0.00000 0.00003 0.00003 2.48716 R4 2.03509 0.00001 0.00000 0.00002 0.00002 2.03511 R5 2.85143 0.00000 0.00000 -0.00005 -0.00005 2.85138 R6 2.04992 -0.00001 0.00000 -0.00002 -0.00002 2.04990 R7 2.05141 0.00000 0.00000 -0.00001 -0.00001 2.05140 R8 2.93427 0.00006 0.00000 0.00029 0.00029 2.93457 R9 2.04992 -0.00001 0.00000 -0.00002 -0.00002 2.04990 R10 2.05141 0.00000 0.00000 -0.00001 -0.00001 2.05140 R11 2.85143 0.00000 0.00000 -0.00005 -0.00005 2.85138 R12 2.48713 0.00003 0.00000 0.00003 0.00003 2.48716 R13 2.03509 0.00001 0.00000 0.00002 0.00002 2.03511 R14 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 R15 2.03079 0.00001 0.00000 0.00001 0.00001 2.03080 A1 2.02998 0.00000 0.00000 -0.00001 -0.00001 2.02997 A2 2.12621 0.00000 0.00000 0.00001 0.00001 2.12622 A3 2.12699 0.00000 0.00000 0.00000 0.00000 2.12699 A4 2.08880 -0.00001 0.00000 -0.00004 -0.00004 2.08876 A5 2.17827 0.00001 0.00000 0.00007 0.00007 2.17834 A6 2.01597 -0.00001 0.00000 -0.00003 -0.00003 2.01594 A7 1.91918 0.00001 0.00000 0.00016 0.00016 1.91934 A8 1.91938 0.00000 0.00000 0.00006 0.00006 1.91944 A9 1.94340 0.00000 0.00000 -0.00003 -0.00003 1.94337 A10 1.87998 0.00000 0.00000 0.00001 0.00001 1.87999 A11 1.90960 -0.00002 0.00000 -0.00014 -0.00014 1.90946 A12 1.89097 0.00000 0.00000 -0.00006 -0.00006 1.89091 A13 1.90960 -0.00002 0.00000 -0.00014 -0.00014 1.90946 A14 1.89097 0.00000 0.00000 -0.00006 -0.00006 1.89091 A15 1.94340 0.00000 0.00000 -0.00003 -0.00003 1.94337 A16 1.87998 0.00000 0.00000 0.00001 0.00001 1.87999 A17 1.91918 0.00001 0.00000 0.00016 0.00016 1.91934 A18 1.91938 0.00000 0.00000 0.00006 0.00006 1.91944 A19 2.17827 0.00001 0.00000 0.00007 0.00007 2.17834 A20 2.01597 -0.00001 0.00000 -0.00003 -0.00003 2.01594 A21 2.08880 -0.00001 0.00000 -0.00004 -0.00004 2.08876 A22 2.12699 0.00000 0.00000 0.00000 0.00000 2.12699 A23 2.12621 0.00000 0.00000 0.00001 0.00001 2.12622 A24 2.02998 0.00000 0.00000 -0.00001 -0.00001 2.02997 D1 -3.14141 0.00000 0.00000 0.00009 0.00009 -3.14132 D2 0.01906 0.00000 0.00000 0.00003 0.00003 0.01909 D3 -0.00331 0.00001 0.00000 0.00019 0.00019 -0.00313 D4 -3.12603 0.00001 0.00000 0.00012 0.00012 -3.12590 D5 -0.11820 0.00001 0.00000 -0.00003 -0.00003 -0.11823 D6 -2.18560 0.00000 0.00000 -0.00017 -0.00017 -2.18577 D7 2.00135 0.00000 0.00000 -0.00012 -0.00012 2.00123 D8 3.04157 0.00000 0.00000 -0.00009 -0.00009 3.04148 D9 0.97417 0.00000 0.00000 -0.00023 -0.00023 0.97393 D10 -1.12207 0.00000 0.00000 -0.00018 -0.00018 -1.12225 D11 1.01648 -0.00001 0.00000 -0.00009 -0.00009 1.01639 D12 -1.02865 0.00000 0.00000 0.00002 0.00002 -1.02863 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.09646 0.00001 0.00000 0.00010 0.00010 1.09657 D16 -1.01648 0.00001 0.00000 0.00009 0.00009 -1.01639 D17 -1.09646 -0.00001 0.00000 -0.00010 -0.00010 -1.09657 D18 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 1.02865 0.00000 0.00000 -0.00002 -0.00002 1.02863 D20 -2.00135 0.00000 0.00000 0.00012 0.00012 -2.00123 D21 1.12207 0.00000 0.00000 0.00018 0.00018 1.12225 D22 0.11820 -0.00001 0.00000 0.00003 0.00003 0.11823 D23 -3.04157 0.00000 0.00000 0.00009 0.00009 -3.04148 D24 2.18560 0.00000 0.00000 0.00017 0.00017 2.18577 D25 -0.97417 0.00000 0.00000 0.00023 0.00023 -0.97393 D26 3.12603 -0.00001 0.00000 -0.00012 -0.00012 3.12590 D27 -0.01906 0.00000 0.00000 -0.00003 -0.00003 -0.01909 D28 0.00331 -0.00001 0.00000 -0.00019 -0.00019 0.00313 D29 3.14141 0.00000 0.00000 -0.00009 -0.00009 3.14132 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000318 0.001800 YES RMS Displacement 0.000117 0.001200 YES Predicted change in Energy=-2.091926D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3161 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0769 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5089 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0848 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0856 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5528 -DE/DX = 0.0001 ! ! R9 R(9,10) 1.0848 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0856 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5089 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3161 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0769 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3095 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8227 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8675 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6796 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.8058 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5066 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.9611 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.9726 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.3488 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.7151 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.4122 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.3445 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.4122 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.3445 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.3488 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.7151 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9611 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9726 -DE/DX = 0.0 ! ! A19 A(9,12,13) 124.8058 -DE/DX = 0.0 ! ! A20 A(9,12,14) 115.5066 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6796 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8675 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.8227 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.3095 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.9897 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 1.0921 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.1899 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.1081 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -6.7722 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -125.2258 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 114.6688 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 174.2691 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 55.8156 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -64.2899 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 58.2398 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -58.9374 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 180.0 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 180.0 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 62.8227 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -58.2398 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -62.8227 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -180.0 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 58.9374 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -114.6688 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 64.2899 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 6.7722 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -174.2691 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 125.2258 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -55.8156 -DE/DX = 0.0 ! ! D26 D(9,12,13,15) 179.1081 -DE/DX = 0.0 ! ! D27 D(9,12,13,16) -1.0921 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.1899 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 179.9897 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP66|Freq|RHF|3-21G|C6H10|MYH11|07-Nov-201 4|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||o pti_anti_2_NEW||0,1|C,-2.956243,0.218949,0.14653|H,-2.974881,1.293409, 0.153823|H,-3.872959,-0.274552,0.407748|C,-1.8702,-0.454176,-0.169087| H,-1.89026,-1.530906,-0.165356|C,-0.543872,0.169748,-0.527397|H,-0.649 511,1.246742,-0.602559|H,-0.210047,-0.197587,-1.492832|C,0.543872,-0.1 69748,0.527397|H,0.649511,-1.246742,0.602559|H,0.210047,0.197587,1.492 832|C,1.8702,0.454176,0.169087|C,2.956243,-0.218949,-0.14653|H,1.89026 ,1.530906,0.165356|H,3.872959,0.274552,-0.407748|H,2.974881,-1.293409, -0.153823||Version=EM64W-G09RevD.01|State=1-AG|HF=-231.6925353|RMSD=3. 832e-010|RMSF=1.896e-005|ZeroPoint=0.1529959|Thermal=0.1599702|Dipole= 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Job cpu time: 0 days 0 hours 0 minutes 39.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 07 07:22:45 2014.