Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2636. 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 03-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\yq711\Desktop\phy com\anti and gauche\ANTI2\anti2 3-21G op t freq.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.95624 0.14653 -0.21895 H -2.97488 0.15382 -1.29341 H -3.87296 0.40775 0.27455 C -1.8702 -0.16909 0.45418 H -1.89026 -0.16536 1.53091 C -0.54387 -0.5274 -0.16975 H -0.64951 -0.60256 -1.24674 H -0.21005 -1.49283 0.19759 C 0.54387 0.5274 0.16975 H 0.64951 0.60256 1.24674 H 0.21005 1.49283 -0.19759 C 1.8702 0.16909 -0.45418 H 1.89026 0.16536 -1.53091 C 2.95624 -0.14653 0.21895 H 2.97488 -0.15382 1.29341 H 3.87296 -0.40775 -0.27455 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) 1.0769 estimate D2E/DX2 ! ! R13 R(12,14) 1.3161 estimate D2E/DX2 ! ! R14 R(14,15) 1.0746 estimate D2E/DX2 ! ! R15 R(14,16) 1.0734 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) 119.6797 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.8058 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.5065 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.9612 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) 107.715 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) 107.715 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.9612 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.9726 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.5065 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.8058 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6797 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.8227 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8675 estimate D2E/DX2 ! ! A24 A(15,14,16) 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) -125.2257 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) 62.8228 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -58.2398 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -62.8228 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) 64.2899 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -114.6688 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -174.2691 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 6.7722 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -55.8156 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 125.2257 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -1.0921 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 179.1081 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.9897 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.1899 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 -2.956244 0.146530 -0.218949 2 1 0 -2.974882 0.153823 -1.293409 3 1 0 -3.872959 0.407748 0.274552 4 6 0 -1.870201 -0.169087 0.454176 5 1 0 -1.890260 -0.165356 1.530907 6 6 0 -0.543872 -0.527397 -0.169748 7 1 0 -0.649511 -0.602559 -1.246742 8 1 0 -0.210047 -1.492832 0.197587 9 6 0 0.543872 0.527397 0.169748 10 1 0 0.649511 0.602559 1.246742 11 1 0 0.210047 1.492832 -0.197587 12 6 0 1.870201 0.169087 -0.454176 13 1 0 1.890260 0.165356 -1.530907 14 6 0 2.956244 -0.146530 0.218949 15 1 0 2.974882 -0.153823 1.293409 16 1 0 3.872959 -0.407748 -0.274552 --------------------------------------------------------------------- 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 2.092522 2.091900 0.000000 5 H 2.072581 3.042210 2.416190 1.076924 0.000000 6 C 2.505221 2.763419 3.486362 1.508912 2.199104 7 H 2.634105 2.445740 3.704818 2.138015 3.073425 8 H 3.225307 3.546668 4.127354 2.138749 2.522509 9 C 3.542169 3.829102 4.419695 2.528584 2.873614 10 H 3.918887 4.448590 4.629885 2.751825 2.668497 11 H 3.440695 3.624575 4.251031 2.741204 3.185681 12 C 4.832226 4.917252 5.794126 3.863945 4.265380 13 H 5.020974 4.870949 6.044264 4.265380 4.876105 14 C 5.935920 6.128270 6.851885 4.832226 5.020974 15 H 6.128270 6.495072 6.945960 4.917252 4.870949 16 H 6.851885 6.945960 7.808060 5.794126 6.044264 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 2.156501 0.000000 10 H 2.169656 3.058959 2.496043 1.084770 0.000000 11 H 2.156501 2.496043 3.040860 1.085559 1.752655 12 C 2.528584 2.751825 2.741204 1.508912 2.138015 13 H 2.873614 2.668497 3.185681 2.199104 3.073425 14 C 3.542169 3.918887 3.440695 2.505221 2.634105 15 H 3.829102 4.448590 3.624575 2.763419 2.445740 16 H 4.419695 4.629885 4.251031 3.486362 3.704818 11 12 13 14 15 11 H 0.000000 12 C 2.138749 0.000000 13 H 2.522509 1.076924 0.000000 14 C 3.225307 1.316131 2.072581 0.000000 15 H 3.546668 2.092522 3.042210 1.074646 0.000000 16 H 4.127354 2.091900 2.416190 1.073381 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 -2.956244 0.146530 -0.218949 2 1 0 -2.974882 0.153823 -1.293409 3 1 0 -3.872959 0.407748 0.274552 4 6 0 -1.870201 -0.169087 0.454176 5 1 0 -1.890260 -0.165356 1.530907 6 6 0 -0.543872 -0.527397 -0.169748 7 1 0 -0.649511 -0.602559 -1.246742 8 1 0 -0.210047 -1.492832 0.197587 9 6 0 0.543872 0.527397 0.169748 10 1 0 0.649511 0.602559 1.246742 11 1 0 0.210047 1.492832 -0.197587 12 6 0 1.870201 0.169087 -0.454176 13 1 0 1.890260 0.165356 -1.530907 14 6 0 2.956244 -0.146530 0.218949 15 1 0 2.974882 -0.153823 1.293409 16 1 0 3.872959 -0.407748 -0.274552 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053241 1.3639164 1.3466838 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 213.0976755892 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 -11.17255 -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 2.22784 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 0.469531 -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 5.268853 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 -0.049643 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 -0.082180 -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 -0.082180 13 H 0.000002 0.000000 0.000000 -0.000032 0.000000 -0.000137 14 C 0.000000 0.000000 0.000000 -0.000055 0.000002 0.000763 15 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000056 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000070 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 -0.049643 -0.045509 -0.082180 -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 -0.082180 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 -0.049643 11 H -0.001045 0.003368 0.382656 -0.022574 0.500985 -0.045509 12 C -0.000107 0.000959 0.273842 -0.049643 -0.045509 5.268853 13 H 0.001403 0.000209 -0.040147 0.002211 -0.000553 0.398238 14 C 0.000182 0.000918 -0.080102 0.001785 0.000950 0.544571 15 H 0.000003 0.000062 -0.001951 0.002263 0.000058 -0.054808 16 H 0.000000 -0.000010 0.002628 0.000055 -0.000059 -0.051141 13 14 15 16 1 C 0.000002 0.000000 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 -0.000032 -0.000055 -0.000001 0.000001 5 H 0.000000 0.000002 0.000000 0.000000 6 C -0.000137 0.000763 0.000056 -0.000070 7 H 0.001403 0.000182 0.000003 0.000000 8 H 0.000209 0.000918 0.000062 -0.000010 9 C -0.040147 -0.080102 -0.001951 0.002628 10 H 0.002211 0.001785 0.002263 0.000055 11 H -0.000553 0.000950 0.000058 -0.000059 12 C 0.398238 0.544571 -0.054808 -0.051141 13 H 0.459301 -0.040980 0.002310 -0.002115 14 C -0.040980 5.195556 0.399805 0.396010 15 H 0.002310 0.399805 0.469531 -0.021668 16 H -0.002115 0.396010 -0.021668 0.466151 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 H 0.220290 14 C -0.419405 15 H 0.204339 16 H 0.210218 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 14 C -0.004848 Electronic spatial extent (au): = 910.2377 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= -42.0928 ZZ= -36.1946 XY= -1.6270 XZ= 0.0380 YZ= -0.2382 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1627 YY= -3.0305 ZZ= 2.8677 XY= -1.6270 XZ= 0.0380 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= -1018.0954 YYYY= -87.8182 ZZZZ= -93.2289 XXXY= -36.2173 XXXZ= -3.9001 YYYX= -1.0228 YYYZ= -1.3287 ZZZX= 1.7141 ZZZY= -0.1251 XXYY= -217.8857 XXZZ= -183.1996 YYZZ= -33.4076 XXYZ= 1.2368 YYXZ= 0.2038 ZZXY= -0.6187 N-N= 2.130976755892D+02 E-N=-9.643705587178D+02 KE= 2.312831603428D+02 Symmetry AG KE= 1.171603278127D+02 Symmetry AU KE= 1.141228325302D+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 -0.000026680 -0.000001997 0.000002066 2 1 -0.000002760 -0.000000854 -0.000005740 3 1 0.000003497 0.000006218 -0.000002618 4 6 0.000027509 0.000002583 -0.000001587 5 1 -0.000002682 -0.000006120 0.000007718 6 6 -0.000067179 -0.000044220 0.000001756 7 1 0.000019250 0.000003525 0.000003722 8 1 0.000002599 0.000000112 -0.000002688 9 6 0.000067179 0.000044220 -0.000001756 10 1 -0.000019250 -0.000003525 -0.000003722 11 1 -0.000002599 -0.000000112 0.000002688 12 6 -0.000027509 -0.000002583 0.000001587 13 1 0.000002682 0.000006120 -0.000007718 14 6 0.000026680 0.000001997 -0.000002066 15 1 0.000002760 0.000000854 0.000005740 16 1 -0.000003497 -0.000006218 0.000002618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067179 RMS 0.000018898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059645 RMS 0.000010239 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=-3.66303162D-08 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009867 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.01D-08 for atom 16. 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 2.93428 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 2.03509 0.00001 0.00000 0.00002 0.00002 2.03511 R13 2.48713 0.00003 0.00000 0.00004 0.00004 2.48717 R14 2.03079 0.00001 0.00000 0.00002 0.00002 2.03080 R15 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 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 1.87996 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 1.87996 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 2.01597 -0.00001 0.00000 -0.00003 -0.00003 2.01594 A20 2.17827 0.00001 0.00000 0.00006 0.00006 2.17833 A21 2.08880 -0.00001 0.00000 -0.00003 -0.00003 2.08877 A22 2.12621 0.00000 0.00000 0.00001 0.00001 2.12622 A23 2.12699 0.00000 0.00000 0.00000 0.00000 2.12699 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 1.12207 0.00000 0.00000 0.00009 0.00009 1.12216 D21 -2.00135 0.00000 0.00000 -0.00001 -0.00001 -2.00135 D22 -3.04157 0.00000 0.00000 0.00002 0.00002 -3.04155 D23 0.11820 -0.00001 0.00000 -0.00008 -0.00008 0.11812 D24 -0.97417 0.00000 0.00000 0.00008 0.00008 -0.97408 D25 2.18560 0.00000 0.00000 -0.00001 -0.00001 2.18559 D26 -0.01906 0.00000 0.00000 0.00001 0.00001 -0.01905 D27 3.12603 -0.00001 0.00000 -0.00014 -0.00014 3.12589 D28 3.14141 0.00000 0.00000 -0.00009 -0.00009 3.14132 D29 0.00331 -0.00001 0.00000 -0.00024 -0.00024 0.00308 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000314 0.001800 YES RMS Displacement 0.000099 0.001200 YES Predicted change in Energy=-1.831500D-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) 1.0769 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3161 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -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) 119.6797 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.8058 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5065 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.9612 -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) 107.715 -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) 107.715 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9612 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9726 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5065 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.8058 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6797 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8227 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8675 -DE/DX = 0.0 ! ! A24 A(15,14,16) 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) -125.2257 -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) 62.8228 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -58.2398 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -62.8228 -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) 64.2899 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -114.6688 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -174.2691 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 6.7722 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -55.8156 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 125.2257 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -1.0921 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.1081 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.9897 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.1899 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956244 0.146530 -0.218949 2 1 0 -2.974882 0.153823 -1.293409 3 1 0 -3.872959 0.407748 0.274552 4 6 0 -1.870201 -0.169087 0.454176 5 1 0 -1.890260 -0.165356 1.530907 6 6 0 -0.543872 -0.527397 -0.169748 7 1 0 -0.649511 -0.602559 -1.246742 8 1 0 -0.210047 -1.492832 0.197587 9 6 0 0.543872 0.527397 0.169748 10 1 0 0.649511 0.602559 1.246742 11 1 0 0.210047 1.492832 -0.197587 12 6 0 1.870201 0.169087 -0.454176 13 1 0 1.890260 0.165356 -1.530907 14 6 0 2.956244 -0.146530 0.218949 15 1 0 2.974882 -0.153823 1.293409 16 1 0 3.872959 -0.407748 -0.274552 --------------------------------------------------------------------- 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 2.092522 2.091900 0.000000 5 H 2.072581 3.042210 2.416190 1.076924 0.000000 6 C 2.505221 2.763419 3.486362 1.508912 2.199104 7 H 2.634105 2.445740 3.704818 2.138015 3.073425 8 H 3.225307 3.546668 4.127354 2.138749 2.522509 9 C 3.542169 3.829102 4.419695 2.528584 2.873614 10 H 3.918887 4.448590 4.629885 2.751825 2.668497 11 H 3.440695 3.624575 4.251031 2.741204 3.185681 12 C 4.832226 4.917252 5.794126 3.863945 4.265380 13 H 5.020974 4.870949 6.044264 4.265380 4.876105 14 C 5.935920 6.128270 6.851885 4.832226 5.020974 15 H 6.128270 6.495072 6.945960 4.917252 4.870949 16 H 6.851885 6.945960 7.808060 5.794126 6.044264 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 2.156501 0.000000 10 H 2.169656 3.058959 2.496043 1.084770 0.000000 11 H 2.156501 2.496043 3.040860 1.085559 1.752655 12 C 2.528584 2.751825 2.741204 1.508912 2.138015 13 H 2.873614 2.668497 3.185681 2.199104 3.073425 14 C 3.542169 3.918887 3.440695 2.505221 2.634105 15 H 3.829102 4.448590 3.624575 2.763419 2.445740 16 H 4.419695 4.629885 4.251031 3.486362 3.704818 11 12 13 14 15 11 H 0.000000 12 C 2.138749 0.000000 13 H 2.522509 1.076924 0.000000 14 C 3.225307 1.316131 2.072581 0.000000 15 H 3.546668 2.092522 3.042210 1.074646 0.000000 16 H 4.127354 2.091900 2.416190 1.073381 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 -2.956244 0.146530 -0.218949 2 1 0 -2.974882 0.153823 -1.293409 3 1 0 -3.872959 0.407748 0.274552 4 6 0 -1.870201 -0.169087 0.454176 5 1 0 -1.890260 -0.165356 1.530907 6 6 0 -0.543872 -0.527397 -0.169748 7 1 0 -0.649511 -0.602559 -1.246742 8 1 0 -0.210047 -1.492832 0.197587 9 6 0 0.543872 0.527397 0.169748 10 1 0 0.649511 0.602559 1.246742 11 1 0 0.210047 1.492832 -0.197587 12 6 0 1.870201 0.169087 -0.454176 13 1 0 1.890260 0.165356 -1.530907 14 6 0 2.956244 -0.146530 0.218949 15 1 0 2.974882 -0.153823 1.293409 16 1 0 3.872959 -0.407748 -0.274552 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053241 1.3639164 1.3466838 1|1| IMPERIAL COLLEGE-CHWS-278|FOpt|RHF|3-21G|C6H10|YQ711|03-Dec-2013| 0||# opt freq hf/3-21g geom=connectivity||Title Card Required||0,1|C,- 2.95624363,0.14653039,-0.21894947|H,-2.97488183,0.1538234,-1.29340924| H,-3.87295919,0.40774816,0.27455201|C,-1.87020075,-0.16908665,0.454176 29|H,-1.89025983,-0.16535572,1.53090666|C,-0.54387246,-0.52739702,-0.1 6974811|H,-0.64951063,-0.60255918,-1.24674221|H,-0.21004741,-1.4928320 3,0.1975867|C,0.54387246,0.52739702,0.16974811|H,0.64951063,0.60255918 ,1.24674221|H,0.21004741,1.49283203,-0.1975867|C,1.87020075,0.16908665 ,-0.45417629|H,1.89025983,0.16535572,-1.53090666|C,2.95624363,-0.14653 039,0.21894947|H,2.97488183,-0.1538234,1.29340924|H,3.87295919,-0.4077 4816,-0.27455201||Version=EM64W-G09RevD.01|State=1-AG|HF=-231.6925353| RMSD=4.108e-009|RMSF=1.890e-005|Dipole=0.,0.,0.|Quadrupole=0.120998,-2 .2530805,2.1320825,-1.2096325,0.0282682,-0.1770724|PG=CI [X(C6H10)]||@ LET US PLACE AT THE END OF EVERY CHAPTER.....THE TWO LETTERS USED BY THE ROMAN JUDGES WHEN THEY DID NOT UNDERSTAND A PLEADING. N. L. -NON LIQUET- IT IS NOT CLEAR. -- VOLTAIRE Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 03 19:38:27 2013. 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: "\\ic.ac.uk\homes\yq711\Desktop\phy com\anti and gauche\ANTI2\anti2 3-21G opt freq.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.95624363,0.14653039,-0.21894947 H,0,-2.97488183,0.1538234,-1.29340924 H,0,-3.87295919,0.40774816,0.27455201 C,0,-1.87020075,-0.16908665,0.45417629 H,0,-1.89025983,-0.16535572,1.53090666 C,0,-0.54387246,-0.52739702,-0.16974811 H,0,-0.64951063,-0.60255918,-1.24674221 H,0,-0.21004741,-1.49283203,0.1975867 C,0,0.54387246,0.52739702,0.16974811 H,0,0.64951063,0.60255918,1.24674221 H,0,0.21004741,1.49283203,-0.1975867 C,0,1.87020075,0.16908665,-0.45417629 H,0,1.89025983,0.16535572,-1.53090666 C,0,2.95624363,-0.14653039,0.21894947 H,0,2.97488183,-0.1538234,1.29340924 H,0,3.87295919,-0.40774816,-0.27455201 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) 1.0769 calculate D2E/DX2 analytically ! ! R13 R(12,14) 1.3161 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.0746 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.0734 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) 119.6797 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 124.8058 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 115.5065 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 109.9612 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) 107.715 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) 107.715 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 109.9612 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 109.9726 calculate D2E/DX2 analytically ! ! A19 A(9,12,13) 115.5065 calculate D2E/DX2 analytically ! ! A20 A(9,12,14) 124.8058 calculate D2E/DX2 analytically ! ! A21 A(13,12,14) 119.6797 calculate D2E/DX2 analytically ! ! A22 A(12,14,15) 121.8227 calculate D2E/DX2 analytically ! ! A23 A(12,14,16) 121.8675 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 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) -125.2257 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) 62.8228 calculate D2E/DX2 analytically ! ! D16 D(7,6,9,12) -58.2398 calculate D2E/DX2 analytically ! ! D17 D(8,6,9,10) -62.8228 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) 64.2899 calculate D2E/DX2 analytically ! ! D21 D(6,9,12,14) -114.6688 calculate D2E/DX2 analytically ! ! D22 D(10,9,12,13) -174.2691 calculate D2E/DX2 analytically ! ! D23 D(10,9,12,14) 6.7722 calculate D2E/DX2 analytically ! ! D24 D(11,9,12,13) -55.8156 calculate D2E/DX2 analytically ! ! D25 D(11,9,12,14) 125.2257 calculate D2E/DX2 analytically ! ! D26 D(9,12,14,15) -1.0921 calculate D2E/DX2 analytically ! ! D27 D(9,12,14,16) 179.1081 calculate D2E/DX2 analytically ! ! D28 D(13,12,14,15) 179.9897 calculate D2E/DX2 analytically ! ! D29 D(13,12,14,16) 0.1899 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 -2.956244 0.146530 -0.218949 2 1 0 -2.974882 0.153823 -1.293409 3 1 0 -3.872959 0.407748 0.274552 4 6 0 -1.870201 -0.169087 0.454176 5 1 0 -1.890260 -0.165356 1.530907 6 6 0 -0.543872 -0.527397 -0.169748 7 1 0 -0.649511 -0.602559 -1.246742 8 1 0 -0.210047 -1.492832 0.197587 9 6 0 0.543872 0.527397 0.169748 10 1 0 0.649511 0.602559 1.246742 11 1 0 0.210047 1.492832 -0.197587 12 6 0 1.870201 0.169087 -0.454176 13 1 0 1.890260 0.165356 -1.530907 14 6 0 2.956244 -0.146530 0.218949 15 1 0 2.974882 -0.153823 1.293409 16 1 0 3.872959 -0.407748 -0.274552 --------------------------------------------------------------------- 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 2.092522 2.091900 0.000000 5 H 2.072581 3.042210 2.416190 1.076924 0.000000 6 C 2.505221 2.763419 3.486362 1.508912 2.199104 7 H 2.634105 2.445740 3.704818 2.138015 3.073425 8 H 3.225307 3.546668 4.127354 2.138749 2.522509 9 C 3.542169 3.829102 4.419695 2.528584 2.873614 10 H 3.918887 4.448590 4.629885 2.751825 2.668497 11 H 3.440695 3.624575 4.251031 2.741204 3.185681 12 C 4.832226 4.917252 5.794126 3.863945 4.265380 13 H 5.020974 4.870949 6.044264 4.265380 4.876105 14 C 5.935920 6.128270 6.851885 4.832226 5.020974 15 H 6.128270 6.495072 6.945960 4.917252 4.870949 16 H 6.851885 6.945960 7.808060 5.794126 6.044264 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 2.156501 0.000000 10 H 2.169656 3.058959 2.496043 1.084770 0.000000 11 H 2.156501 2.496043 3.040860 1.085559 1.752655 12 C 2.528584 2.751825 2.741204 1.508912 2.138015 13 H 2.873614 2.668497 3.185681 2.199104 3.073425 14 C 3.542169 3.918887 3.440695 2.505221 2.634105 15 H 3.829102 4.448590 3.624575 2.763419 2.445740 16 H 4.419695 4.629885 4.251031 3.486362 3.704818 11 12 13 14 15 11 H 0.000000 12 C 2.138749 0.000000 13 H 2.522509 1.076924 0.000000 14 C 3.225307 1.316131 2.072581 0.000000 15 H 3.546668 2.092522 3.042210 1.074646 0.000000 16 H 4.127354 2.091900 2.416190 1.073381 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 -2.956244 0.146530 -0.218949 2 1 0 -2.974882 0.153823 -1.293409 3 1 0 -3.872959 0.407748 0.274552 4 6 0 -1.870201 -0.169087 0.454176 5 1 0 -1.890260 -0.165356 1.530907 6 6 0 -0.543872 -0.527397 -0.169748 7 1 0 -0.649511 -0.602559 -1.246742 8 1 0 -0.210047 -1.492832 0.197587 9 6 0 0.543872 0.527397 0.169748 10 1 0 0.649511 0.602559 1.246742 11 1 0 0.210047 1.492832 -0.197587 12 6 0 1.870201 0.169087 -0.454176 13 1 0 1.890260 0.165356 -1.530907 14 6 0 2.956244 -0.146530 0.218949 15 1 0 2.974882 -0.153823 1.293409 16 1 0 3.872959 -0.407748 -0.274552 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053241 1.3639164 1.3466838 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 213.0976755892 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: "\\ic.ac.uk\homes\yq711\Desktop\phy com\anti and gauche\ANTI2\anti2 3-21G opt freq.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 1.01D-06. 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= 1.33D-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 3.89D-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 6.15D-08. 1 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 5.87D-16 3.94D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 -11.17255 -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 2.22784 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 0.469531 -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 5.268853 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 -0.049643 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 -0.082180 -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 -0.082180 13 H 0.000002 0.000000 0.000000 -0.000032 0.000000 -0.000137 14 C 0.000000 0.000000 0.000000 -0.000055 0.000002 0.000763 15 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000056 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000070 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 -0.049643 -0.045509 -0.082180 -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 -0.082180 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 -0.049643 11 H -0.001045 0.003368 0.382656 -0.022574 0.500985 -0.045509 12 C -0.000107 0.000959 0.273842 -0.049643 -0.045509 5.268853 13 H 0.001403 0.000209 -0.040147 0.002211 -0.000553 0.398238 14 C 0.000182 0.000918 -0.080102 0.001785 0.000950 0.544571 15 H 0.000003 0.000062 -0.001951 0.002263 0.000058 -0.054808 16 H 0.000000 -0.000010 0.002628 0.000055 -0.000059 -0.051141 13 14 15 16 1 C 0.000002 0.000000 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 -0.000032 -0.000055 -0.000001 0.000001 5 H 0.000000 0.000002 0.000000 0.000000 6 C -0.000137 0.000763 0.000056 -0.000070 7 H 0.001403 0.000182 0.000003 0.000000 8 H 0.000209 0.000918 0.000062 -0.000010 9 C -0.040147 -0.080102 -0.001951 0.002628 10 H 0.002211 0.001785 0.002263 0.000055 11 H -0.000553 0.000950 0.000058 -0.000059 12 C 0.398238 0.544571 -0.054808 -0.051141 13 H 0.459301 -0.040980 0.002310 -0.002115 14 C -0.040980 5.195556 0.399805 0.396010 15 H 0.002310 0.399805 0.469531 -0.021668 16 H -0.002115 0.396010 -0.021668 0.466151 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 H 0.220290 14 C -0.419405 15 H 0.204339 16 H 0.210218 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 14 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 H 0.011293 14 C -0.143437 15 H 0.036942 16 H 0.029274 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 14 C -0.077221 Electronic spatial extent (au): = 910.2377 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= -42.0928 ZZ= -36.1946 XY= -1.6270 XZ= 0.0380 YZ= -0.2382 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1627 YY= -3.0305 ZZ= 2.8677 XY= -1.6270 XZ= 0.0380 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= -1018.0953 YYYY= -87.8182 ZZZZ= -93.2289 XXXY= -36.2173 XXXZ= -3.9001 YYYX= -1.0228 YYYZ= -1.3287 ZZZX= 1.7141 ZZZY= -0.1251 XXYY= -217.8857 XXZZ= -183.1996 YYZZ= -33.4076 XXYZ= 1.2368 YYXZ= 0.2038 ZZXY= -0.6187 N-N= 2.130976755892D+02 E-N=-9.643705587143D+02 KE= 2.312831603365D+02 Symmetry AG KE= 1.171603278109D+02 Symmetry AU KE= 1.141228325256D+02 Exact polarizability: 85.791 -11.169 32.642 10.679 -2.520 54.907 Approx polarizability: 61.361 -9.479 29.387 9.976 -3.057 50.810 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 --- -5.6310 -2.3428 -2.0674 -0.0005 -0.0004 -0.0003 Low frequencies --- 71.2000 85.6870 116.1470 Diagonal vibrational polarizability: 1.3848334 4.7876127 0.6885687 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 -- 71.2000 85.6870 116.1470 Red. masses -- 2.6544 2.7317 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 0.21 0.03 -0.05 -0.03 0.18 0.13 0.10 -0.02 2 1 0.10 0.45 0.03 -0.20 0.06 0.18 0.24 0.27 -0.02 3 1 0.07 0.24 0.05 0.01 -0.12 0.33 0.11 0.11 -0.07 4 6 -0.02 -0.10 0.00 0.06 -0.04 0.00 0.03 -0.12 0.04 5 1 -0.06 -0.33 0.00 0.20 -0.13 0.01 -0.06 -0.29 0.04 6 6 -0.04 -0.12 -0.03 0.00 0.07 -0.18 0.06 -0.10 0.09 7 1 -0.06 -0.09 -0.03 -0.11 0.16 -0.18 0.07 -0.28 0.10 8 1 -0.04 -0.13 -0.05 0.06 0.04 -0.30 0.18 0.01 0.25 9 6 -0.04 -0.12 -0.03 0.00 0.07 -0.18 -0.06 0.10 -0.09 10 1 -0.06 -0.09 -0.03 -0.11 0.16 -0.18 -0.07 0.28 -0.10 11 1 -0.04 -0.13 -0.05 0.06 0.04 -0.30 -0.18 -0.01 -0.25 12 6 -0.02 -0.10 0.00 0.06 -0.04 0.00 -0.03 0.12 -0.04 13 1 -0.06 -0.33 0.00 0.20 -0.13 0.01 0.06 0.29 -0.04 14 6 0.05 0.21 0.03 -0.05 -0.03 0.18 -0.13 -0.10 0.02 15 1 0.10 0.45 0.03 -0.20 0.06 0.18 -0.24 -0.27 0.02 16 1 0.07 0.24 0.05 0.01 -0.12 0.33 -0.11 -0.11 0.07 4 5 6 AU AG AG Frequencies -- 248.8332 376.4967 444.6732 Red. masses -- 1.7818 2.5306 1.9625 Frc consts -- 0.0650 0.2113 0.2286 IR Inten -- 0.4340 0.0000 0.0000 Raman Activ -- 0.0000 11.2645 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 0.03 0.04 0.16 -0.02 0.00 0.07 -0.04 -0.05 2 1 -0.16 -0.27 0.04 0.12 -0.28 0.00 0.37 0.02 -0.05 3 1 0.09 0.27 0.10 0.21 0.17 -0.02 -0.09 -0.15 -0.29 4 6 0.04 0.10 -0.02 0.17 0.04 0.00 -0.03 0.02 0.15 5 1 0.17 0.41 -0.01 0.29 0.28 0.00 -0.14 -0.10 0.14 6 6 -0.03 -0.14 -0.04 0.06 0.00 -0.08 -0.07 0.08 0.03 7 1 -0.04 -0.20 -0.03 0.04 0.17 -0.09 -0.23 0.24 0.04 8 1 -0.10 -0.13 0.05 0.10 -0.04 -0.22 -0.09 -0.01 -0.18 9 6 -0.03 -0.14 -0.04 -0.06 0.00 0.08 0.07 -0.08 -0.03 10 1 -0.04 -0.20 -0.03 -0.04 -0.17 0.09 0.23 -0.24 -0.04 11 1 -0.10 -0.13 0.05 -0.10 0.04 0.22 0.09 0.01 0.18 12 6 0.04 0.10 -0.02 -0.17 -0.04 0.00 0.03 -0.02 -0.15 13 1 0.17 0.41 -0.01 -0.29 -0.28 0.00 0.14 0.10 -0.14 14 6 -0.01 0.03 0.04 -0.16 0.02 0.00 -0.07 0.04 0.05 15 1 -0.16 -0.27 0.04 -0.12 0.28 0.00 -0.37 -0.02 0.05 16 1 0.09 0.27 0.10 -0.21 -0.17 0.02 0.09 0.15 0.29 7 8 9 AU AG AU Frequencies -- 505.5427 682.2951 744.7818 Red. masses -- 1.9492 1.5748 1.4537 Frc consts -- 0.2935 0.4319 0.4751 IR Inten -- 2.7357 0.0000 32.9095 Raman Activ -- 0.0000 23.8542 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 0.02 0.03 -0.03 0.03 -0.01 -0.01 0.02 -0.01 2 1 -0.32 0.18 0.03 -0.05 -0.31 -0.01 -0.15 -0.27 -0.01 3 1 -0.01 -0.10 0.26 0.07 0.50 -0.08 0.14 0.48 0.04 4 6 0.00 0.00 -0.13 -0.09 -0.10 0.04 -0.04 -0.12 -0.02 5 1 -0.02 -0.10 -0.13 -0.03 0.21 0.04 0.01 0.18 -0.01 6 6 0.10 -0.01 0.06 -0.03 -0.06 -0.02 0.03 0.05 0.03 7 1 0.29 -0.20 0.06 -0.10 0.10 -0.02 0.07 0.21 0.01 8 1 0.05 0.06 0.28 0.09 -0.08 -0.18 0.16 0.03 -0.14 9 6 0.10 -0.01 0.06 0.03 0.06 0.02 0.03 0.05 0.03 10 1 0.29 -0.20 0.06 0.10 -0.10 0.02 0.07 0.21 0.01 11 1 0.05 0.06 0.28 -0.09 0.08 0.18 0.16 0.03 -0.14 12 6 0.00 0.00 -0.13 0.09 0.10 -0.04 -0.04 -0.12 -0.02 13 1 -0.02 -0.10 -0.13 0.03 -0.21 -0.04 0.01 0.18 -0.01 14 6 -0.10 0.02 0.03 0.03 -0.03 0.01 -0.01 0.02 -0.01 15 1 -0.32 0.18 0.03 0.05 0.31 0.01 -0.15 -0.27 -0.01 16 1 -0.01 -0.10 0.26 -0.07 -0.50 0.08 0.14 0.48 0.04 10 11 12 AU AU AG Frequencies -- 854.5568 975.4232 1027.8773 Red. masses -- 1.2447 2.9021 1.7806 Frc consts -- 0.5355 1.6269 1.1084 IR Inten -- 5.0361 0.3721 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 0.00 -0.01 -0.11 0.03 0.02 0.06 -0.03 -0.04 2 1 -0.09 0.07 -0.01 0.25 -0.05 0.01 -0.34 0.05 -0.03 3 1 -0.03 -0.12 0.05 -0.31 0.07 -0.36 0.30 0.10 0.34 4 6 0.00 0.04 -0.01 -0.10 0.03 0.11 0.03 -0.05 -0.05 5 1 -0.08 0.00 -0.01 -0.04 0.01 0.12 -0.18 0.03 -0.06 6 6 0.05 -0.06 0.05 0.19 -0.05 -0.10 -0.06 0.08 0.11 7 1 0.04 0.45 0.01 0.13 -0.13 -0.09 -0.22 0.16 0.12 8 1 -0.15 -0.28 -0.38 0.25 -0.02 -0.06 -0.08 0.02 -0.04 9 6 0.05 -0.06 0.05 0.19 -0.05 -0.10 0.06 -0.08 -0.11 10 1 0.04 0.45 0.01 0.13 -0.13 -0.09 0.22 -0.16 -0.12 11 1 -0.15 -0.28 -0.38 0.25 -0.02 -0.06 0.08 -0.02 0.04 12 6 0.00 0.04 -0.01 -0.10 0.03 0.11 -0.03 0.05 0.05 13 1 -0.08 0.00 -0.01 -0.04 0.01 0.12 0.18 -0.03 0.06 14 6 -0.02 0.00 -0.01 -0.11 0.03 0.02 -0.06 0.03 0.04 15 1 -0.09 0.07 -0.01 0.25 -0.05 0.01 0.34 -0.05 0.03 16 1 -0.03 -0.12 0.05 -0.31 0.07 -0.36 -0.30 -0.10 -0.34 13 14 15 AG AG AU Frequencies -- 1050.5206 1095.2077 1112.1325 Red. masses -- 2.8327 1.6686 1.2405 Frc consts -- 1.8419 1.1792 0.9040 IR Inten -- 0.0000 0.0000 153.0323 Raman Activ -- 14.2517 9.5215 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 -0.05 0.03 -0.03 -0.10 0.00 2 1 -0.12 0.03 -0.02 0.20 0.06 0.02 0.15 0.56 0.00 3 1 -0.06 -0.01 0.00 0.04 0.44 -0.12 0.10 0.31 0.01 4 6 -0.04 0.02 0.04 -0.01 -0.04 -0.01 0.00 0.01 0.00 5 1 -0.21 0.11 0.05 0.16 -0.08 -0.01 0.05 0.22 0.00 6 6 0.25 0.09 0.08 0.01 0.16 -0.01 0.00 0.00 0.00 7 1 0.15 0.32 0.07 0.21 -0.12 -0.01 -0.02 0.00 0.00 8 1 0.41 0.05 -0.19 -0.12 0.21 0.26 0.00 -0.01 -0.01 9 6 -0.25 -0.09 -0.08 -0.01 -0.16 0.01 0.00 0.00 0.00 10 1 -0.15 -0.32 -0.07 -0.21 0.12 0.01 -0.02 0.00 0.00 11 1 -0.41 -0.05 0.19 0.12 -0.21 -0.26 0.00 -0.01 -0.01 12 6 0.04 -0.02 -0.04 0.01 0.04 0.01 0.00 0.01 0.00 13 1 0.21 -0.11 -0.05 -0.16 0.08 0.01 0.05 0.22 0.00 14 6 0.05 -0.02 0.02 0.02 0.05 -0.03 -0.03 -0.10 0.00 15 1 0.12 -0.03 0.02 -0.20 -0.06 -0.02 0.15 0.56 0.00 16 1 0.06 0.01 0.00 -0.04 -0.44 0.12 0.10 0.31 0.01 16 17 18 AG AU AG Frequencies -- 1113.7011 1160.2226 1175.0381 Red. masses -- 1.2592 1.1756 1.3871 Frc consts -- 0.9202 0.9323 1.1284 IR Inten -- 0.0000 1.9217 0.0000 Raman Activ -- 4.6230 0.0000 18.2185 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 0.09 0.01 -0.03 -0.04 0.03 0.02 0.05 0.00 2 1 -0.12 -0.58 0.01 0.15 -0.15 0.02 0.05 0.08 0.00 3 1 -0.07 -0.18 -0.03 0.00 0.35 -0.13 -0.10 -0.34 -0.01 4 6 0.00 -0.02 -0.01 0.03 0.05 -0.03 -0.03 -0.10 -0.01 5 1 -0.02 -0.28 -0.01 0.07 -0.48 -0.03 0.20 0.54 -0.01 6 6 0.00 0.05 0.00 -0.02 0.01 0.01 -0.01 0.05 0.00 7 1 0.07 -0.02 0.00 0.16 0.06 -0.01 0.02 -0.05 0.01 8 1 -0.04 0.07 0.09 -0.19 -0.04 0.05 -0.02 0.07 0.06 9 6 0.00 -0.05 0.00 -0.02 0.01 0.01 0.01 -0.05 0.00 10 1 -0.07 0.02 0.00 0.16 0.06 -0.01 -0.02 0.05 -0.01 11 1 0.04 -0.07 -0.09 -0.19 -0.04 0.05 0.02 -0.07 -0.06 12 6 0.00 0.02 0.01 0.03 0.05 -0.03 0.03 0.10 0.01 13 1 0.02 0.28 0.01 0.07 -0.48 -0.03 -0.20 -0.54 0.01 14 6 -0.03 -0.09 -0.01 -0.03 -0.04 0.03 -0.02 -0.05 0.00 15 1 0.12 0.58 -0.01 0.15 -0.15 0.02 -0.05 -0.08 0.00 16 1 0.07 0.18 0.03 0.00 0.35 -0.13 0.10 0.34 0.01 19 20 21 AU AG AU Frequencies -- 1177.2476 1305.5472 1377.4646 Red. masses -- 1.2544 1.9288 1.3244 Frc consts -- 1.0243 1.9370 1.4806 IR Inten -- 9.6407 0.0000 1.7947 Raman Activ -- 0.0000 4.8444 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 -0.03 -0.05 0.06 -0.02 -0.05 -0.04 0.01 0.02 2 1 -0.28 -0.01 -0.03 -0.27 0.07 -0.04 0.10 -0.01 0.01 3 1 0.20 0.15 0.20 0.21 -0.05 0.26 -0.13 0.02 -0.15 4 6 -0.01 0.06 0.05 -0.06 0.02 0.11 0.05 0.02 -0.06 5 1 -0.38 -0.25 0.04 -0.30 0.08 0.11 0.08 -0.08 -0.06 6 6 0.03 -0.01 -0.02 0.01 0.02 -0.14 -0.02 -0.03 0.06 7 1 -0.24 -0.10 0.01 0.16 -0.27 -0.13 -0.40 0.02 0.09 8 1 0.16 0.03 -0.02 0.02 0.13 0.16 0.48 0.08 -0.12 9 6 0.03 -0.01 -0.02 -0.01 -0.02 0.14 -0.02 -0.03 0.06 10 1 -0.24 -0.10 0.01 -0.16 0.27 0.13 -0.40 0.02 0.09 11 1 0.16 0.03 -0.02 -0.02 -0.13 -0.16 0.48 0.08 -0.12 12 6 -0.01 0.06 0.05 0.06 -0.02 -0.11 0.05 0.02 -0.06 13 1 -0.38 -0.25 0.04 0.30 -0.08 -0.11 0.08 -0.08 -0.06 14 6 0.02 -0.03 -0.05 -0.06 0.02 0.05 -0.04 0.01 0.02 15 1 -0.28 -0.01 -0.03 0.27 -0.07 0.04 0.10 -0.01 0.01 16 1 0.20 0.15 0.20 -0.21 0.05 -0.26 -0.13 0.02 -0.15 22 23 24 AU AG AU Frequencies -- 1429.7969 1443.5153 1469.5876 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 75.1868 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 -0.01 -0.03 -0.03 0.01 -0.03 -0.03 0.01 -0.08 2 1 -0.07 0.05 -0.02 -0.14 0.04 -0.04 -0.30 0.08 -0.08 3 1 0.05 -0.05 0.08 -0.05 0.01 -0.06 -0.01 0.01 -0.03 4 6 -0.02 0.04 0.04 0.02 0.01 0.01 0.00 -0.01 0.06 5 1 0.14 -0.07 0.04 0.26 -0.10 0.02 0.56 -0.15 0.08 6 6 -0.08 -0.05 -0.01 -0.02 0.03 -0.02 0.02 0.01 0.01 7 1 0.47 0.14 -0.07 -0.37 -0.17 0.02 -0.17 -0.02 0.04 8 1 0.42 0.12 -0.03 0.43 0.20 0.01 -0.09 -0.03 0.02 9 6 -0.08 -0.05 -0.01 0.02 -0.03 0.02 0.02 0.01 0.01 10 1 0.47 0.14 -0.07 0.37 0.17 -0.02 -0.17 -0.02 0.04 11 1 0.42 0.12 -0.03 -0.43 -0.20 -0.01 -0.09 -0.03 0.02 12 6 -0.02 0.04 0.04 -0.02 -0.01 -0.01 0.00 -0.01 0.06 13 1 0.14 -0.07 0.04 -0.26 0.10 -0.02 0.56 -0.15 0.08 14 6 0.01 -0.01 -0.03 0.03 -0.01 0.03 -0.03 0.01 -0.08 15 1 -0.07 0.05 -0.02 0.14 -0.04 0.04 -0.30 0.08 -0.08 16 1 0.05 -0.05 0.08 0.05 -0.01 0.06 -0.01 0.01 -0.03 25 26 27 AG AG AG Frequencies -- 1471.1846 1497.7389 1613.8057 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 -- 13.2821 9.8805 42.4537 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 0.00 0.07 0.01 0.00 0.00 -0.01 0.00 -0.02 2 1 0.26 -0.07 0.07 0.05 0.02 0.00 0.40 -0.12 -0.01 3 1 -0.03 0.01 -0.03 0.03 -0.03 0.06 0.22 -0.07 0.42 4 6 0.02 0.00 -0.07 -0.01 0.02 0.00 -0.08 0.02 -0.02 5 1 -0.52 0.14 -0.08 0.04 0.00 0.00 0.18 -0.06 -0.02 6 6 -0.02 0.02 -0.03 -0.11 -0.02 0.03 0.02 0.01 0.01 7 1 -0.18 -0.11 -0.01 0.48 0.23 -0.04 -0.06 -0.14 0.02 8 1 0.24 0.12 0.01 0.41 0.16 0.00 0.05 -0.04 -0.14 9 6 0.02 -0.02 0.03 0.11 0.02 -0.03 -0.02 -0.01 -0.01 10 1 0.18 0.11 0.01 -0.48 -0.23 0.04 0.06 0.14 -0.02 11 1 -0.24 -0.12 -0.01 -0.41 -0.16 0.00 -0.05 0.04 0.14 12 6 -0.02 0.00 0.07 0.01 -0.02 0.00 0.08 -0.02 0.02 13 1 0.52 -0.14 0.08 -0.04 0.00 0.00 -0.18 0.06 0.02 14 6 -0.01 0.00 -0.07 -0.01 0.00 0.00 0.01 0.00 0.02 15 1 -0.26 0.07 -0.07 -0.05 -0.02 0.00 -0.40 0.12 0.01 16 1 0.03 -0.01 0.03 -0.03 0.03 -0.06 -0.22 0.07 -0.42 28 29 30 AU AG AU Frequencies -- 1617.2412 1647.0828 1656.2266 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 22.3541 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 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 2 1 -0.41 0.12 0.02 0.10 -0.02 -0.01 0.07 -0.01 0.00 3 1 -0.22 0.06 -0.43 0.05 -0.02 0.10 0.03 -0.01 0.07 4 6 0.08 -0.02 0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 5 1 -0.20 0.06 0.02 0.04 0.00 0.00 0.02 0.01 0.00 6 6 -0.02 -0.01 -0.01 0.03 -0.04 -0.03 0.02 -0.05 -0.04 7 1 0.08 0.09 -0.02 -0.21 0.44 -0.03 -0.17 0.46 -0.04 8 1 -0.03 0.04 0.10 -0.02 0.15 0.46 -0.01 0.15 0.47 9 6 -0.02 -0.01 -0.01 -0.03 0.04 0.03 0.02 -0.05 -0.04 10 1 0.08 0.09 -0.02 0.21 -0.44 0.03 -0.17 0.46 -0.04 11 1 -0.03 0.04 0.10 0.02 -0.15 -0.46 -0.01 0.15 0.47 12 6 0.08 -0.02 0.02 0.02 0.00 0.00 -0.01 0.00 0.00 13 1 -0.20 0.06 0.02 -0.04 0.00 0.00 0.02 0.01 0.00 14 6 0.01 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 15 1 -0.41 0.12 0.02 -0.10 0.02 0.01 0.07 -0.01 0.00 16 1 -0.22 0.06 -0.43 -0.05 0.02 -0.10 0.03 -0.01 0.07 31 32 33 AG AU AG Frequencies -- 1855.6390 1858.1525 3198.7651 Red. masses -- 4.0011 4.0485 1.0574 Frc consts -- 8.1175 8.2358 6.3743 IR Inten -- 0.0000 16.8590 0.0000 Raman Activ -- 55.9052 0.0000 141.8229 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 -0.06 0.12 -0.21 0.06 -0.12 0.00 0.00 0.00 2 1 -0.32 0.09 0.17 0.32 -0.09 -0.17 0.00 0.00 -0.01 3 1 0.02 -0.01 -0.34 -0.02 0.01 0.34 0.00 0.00 0.00 4 6 -0.24 0.07 -0.10 0.24 -0.07 0.10 0.00 0.00 0.00 5 1 0.24 -0.07 -0.13 -0.25 0.07 0.13 0.00 0.00 0.01 6 6 0.03 -0.01 0.01 -0.04 0.01 -0.01 0.01 -0.04 -0.02 7 1 -0.10 0.02 0.01 0.12 0.00 -0.02 0.04 0.01 0.42 8 1 0.11 0.01 -0.04 -0.08 0.01 0.04 -0.18 0.50 -0.20 9 6 -0.03 0.01 -0.01 -0.04 0.01 -0.01 -0.01 0.04 0.02 10 1 0.10 -0.02 -0.01 0.12 0.00 -0.02 -0.04 -0.01 -0.42 11 1 -0.11 -0.01 0.04 -0.08 0.01 0.04 0.18 -0.50 0.20 12 6 0.24 -0.07 0.10 0.24 -0.07 0.10 0.00 0.00 0.00 13 1 -0.24 0.07 0.13 -0.25 0.07 0.13 0.00 0.00 -0.01 14 6 -0.21 0.06 -0.12 -0.21 0.06 -0.12 0.00 0.00 0.00 15 1 0.32 -0.09 -0.17 0.32 -0.09 -0.17 0.00 0.00 0.01 16 1 -0.02 0.01 0.34 -0.02 0.01 0.34 0.00 0.00 0.00 34 35 36 AU AG AU Frequencies -- 3206.0643 3228.9119 3253.1482 Red. masses -- 1.0580 1.1026 1.1048 Frc consts -- 6.4072 6.7732 6.8887 IR Inten -- 48.1978 0.0000 24.1234 Raman Activ -- 0.0000 111.2629 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 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 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 0.00 0.01 5 1 0.00 0.00 -0.02 0.00 0.00 0.07 0.00 0.00 -0.14 6 6 0.01 -0.04 -0.02 0.01 -0.03 0.06 -0.02 0.03 -0.06 7 1 0.05 0.02 0.46 -0.05 -0.04 -0.56 0.05 0.04 0.52 8 1 -0.17 0.47 -0.19 -0.13 0.37 -0.13 0.14 -0.40 0.15 9 6 0.01 -0.04 -0.02 -0.01 0.03 -0.06 -0.02 0.03 -0.06 10 1 0.05 0.02 0.46 0.05 0.04 0.56 0.05 0.04 0.52 11 1 -0.17 0.47 -0.19 0.13 -0.37 0.13 0.14 -0.40 0.15 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 13 1 0.00 0.00 -0.02 0.00 0.00 -0.07 0.00 0.00 -0.14 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 16 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 0.01 37 38 39 AG AU AU Frequencies -- 3302.9855 3304.2240 3315.9272 Red. masses -- 1.0705 1.0693 1.0848 Frc consts -- 6.8809 6.8787 7.0275 IR Inten -- 0.0000 41.3740 12.2342 Raman Activ -- 49.0261 0.0000 0.0000 Depolar (P) -- 0.6364 0.0000 0.0000 Depolar (U) -- 0.7778 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 0.01 -0.03 2 1 0.00 0.00 0.29 0.00 0.00 0.31 0.00 0.00 0.47 3 1 0.30 -0.08 -0.17 0.31 -0.09 -0.17 0.22 -0.06 -0.13 4 6 0.00 0.00 -0.04 0.00 0.00 -0.04 0.01 0.00 0.04 5 1 -0.01 0.00 0.54 -0.01 0.00 0.50 0.01 0.00 -0.45 6 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 7 1 0.00 0.00 0.05 0.01 0.01 0.11 -0.01 0.00 -0.05 8 1 0.01 -0.03 0.01 0.02 -0.06 0.02 -0.02 0.04 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 10 1 0.00 0.00 -0.05 0.01 0.01 0.11 -0.01 0.00 -0.05 11 1 -0.01 0.03 -0.01 0.02 -0.06 0.02 -0.02 0.04 -0.01 12 6 0.00 0.00 0.04 0.00 0.00 -0.04 0.01 0.00 0.04 13 1 0.01 0.00 -0.54 -0.01 0.00 0.50 0.01 0.00 -0.45 14 6 0.03 -0.01 0.01 -0.03 0.01 -0.01 -0.03 0.01 -0.03 15 1 0.00 0.00 -0.29 0.00 0.00 0.31 0.00 0.00 0.47 16 1 -0.30 0.08 0.17 0.31 -0.09 -0.17 0.22 -0.06 -0.13 40 41 42 AG AG AU Frequencies -- 3315.9332 3385.4216 3385.4722 Red. masses -- 1.0835 1.1139 1.1139 Frc consts -- 7.0193 7.5218 7.5220 IR Inten -- 0.0000 0.0000 45.3059 Raman Activ -- 253.4979 153.5493 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 0.01 -0.03 0.04 -0.01 -0.06 -0.04 0.01 0.06 2 1 0.00 0.00 0.48 0.01 0.00 0.43 -0.02 0.00 -0.43 3 1 0.24 -0.07 -0.14 -0.47 0.13 0.25 0.47 -0.13 -0.25 4 6 0.01 0.00 0.04 0.00 0.00 -0.01 0.00 0.00 0.01 5 1 0.01 0.00 -0.43 0.00 0.00 0.12 0.00 0.00 -0.12 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 8 1 -0.01 0.03 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 11 1 0.01 -0.03 0.01 0.00 0.01 0.00 0.00 0.01 0.00 12 6 -0.01 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 0.01 13 1 -0.01 0.00 0.43 0.00 0.00 -0.12 0.00 0.00 -0.12 14 6 0.03 -0.01 0.03 -0.04 0.01 0.06 -0.04 0.01 0.06 15 1 0.00 0.00 -0.48 -0.01 0.00 -0.43 -0.02 0.00 -0.43 16 1 -0.24 0.07 0.14 0.47 -0.13 -0.25 0.47 -0.13 -0.25 ------------------- - 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 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 -- 113.467741323.205141340.13731 X 0.99998 0.00414 -0.00570 Y 0.00589 -0.04700 0.99888 Z -0.00386 0.99889 0.04702 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.76333 0.06546 0.06463 Rotational constants (GHZ): 15.90532 1.36392 1.34668 Zero-point vibrational energy 401690.6 (Joules/Mol) 96.00635 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 102.44 123.28 167.11 358.02 541.69 (Kelvin) 639.78 727.36 981.67 1071.57 1229.52 1403.41 1478.88 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 2673.46 4602.30 4612.81 4645.68 4680.55 4752.25 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 0.114540D-55 -55.941045 -128.809015 Total V=0 0.270406D+15 14.432016 33.230946 Vib (Bot) 0.244055D-68 -68.612513 -157.986149 Vib (Bot) 1 0.289619D+01 0.461828 1.063397 Vib (Bot) 2 0.240125D+01 0.380438 0.875990 Vib (Bot) 3 0.176102D+01 0.245764 0.565893 Vib (Bot) 4 0.784780D+00 -0.105252 -0.242351 Vib (Bot) 5 0.481404D+00 -0.317490 -0.731048 Vib (Bot) 6 0.387310D+00 -0.411941 -0.948529 Vib (Bot) 7 0.323500D+00 -0.490126 -1.128557 Vib (V=0) 0.576167D+02 1.760548 4.053812 Vib (V=0) 1 0.343904D+01 0.536437 1.235191 Vib (V=0) 2 0.295275D+01 0.470227 1.082738 Vib (V=0) 3 0.233063D+01 0.367472 0.846137 Vib (V=0) 4 0.143053D+01 0.155496 0.358043 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 5.205671 11.986500 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026679 -0.000001997 0.000002065 2 1 -0.000002760 -0.000000854 -0.000005739 3 1 0.000003497 0.000006219 -0.000002617 4 6 0.000027508 0.000002583 -0.000001585 5 1 -0.000002682 -0.000006120 0.000007716 6 6 -0.000067178 -0.000044221 0.000001756 7 1 0.000019250 0.000003525 0.000003721 8 1 0.000002599 0.000000112 -0.000002688 9 6 0.000067178 0.000044221 -0.000001756 10 1 -0.000019250 -0.000003525 -0.000003721 11 1 -0.000002599 -0.000000112 0.000002688 12 6 -0.000027508 -0.000002583 0.000001585 13 1 0.000002682 0.000006120 -0.000007716 14 6 0.000026679 0.000001997 -0.000002065 15 1 0.000002760 0.000000854 0.000005739 16 1 -0.000003497 -0.000006219 0.000002617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067178 RMS 0.000018898 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000059645 RMS 0.000010239 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= 52.76 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011655 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.71D-08 for atom 11. 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 2.93428 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 2.03509 0.00001 0.00000 0.00002 0.00002 2.03511 R13 2.48713 0.00003 0.00000 0.00003 0.00003 2.48716 R14 2.03079 0.00001 0.00000 0.00001 0.00001 2.03080 R15 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 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 2.01597 -0.00001 0.00000 -0.00003 -0.00003 2.01594 A20 2.17827 0.00001 0.00000 0.00007 0.00007 2.17834 A21 2.08880 -0.00001 0.00000 -0.00004 -0.00004 2.08876 A22 2.12621 0.00000 0.00000 0.00001 0.00001 2.12622 A23 2.12699 0.00000 0.00000 0.00000 0.00000 2.12699 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 -0.00008 -0.00008 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 0.00008 0.00008 -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 1.12207 0.00000 0.00000 0.00018 0.00018 1.12225 D21 -2.00135 0.00000 0.00000 0.00012 0.00012 -2.00123 D22 -3.04157 0.00000 0.00000 0.00009 0.00009 -3.04148 D23 0.11820 -0.00001 0.00000 0.00003 0.00003 0.11823 D24 -0.97417 0.00000 0.00000 0.00023 0.00023 -0.97393 D25 2.18560 0.00000 0.00000 0.00017 0.00017 2.18577 D26 -0.01906 0.00000 0.00000 -0.00003 -0.00003 -0.01909 D27 3.12603 -0.00001 0.00000 -0.00012 -0.00012 3.12590 D28 3.14141 0.00000 0.00000 -0.00009 -0.00009 3.14132 D29 0.00331 -0.00001 0.00000 -0.00019 -0.00019 0.00313 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000317 0.001800 YES RMS Displacement 0.000117 0.001200 YES Predicted change in Energy=-2.077174D-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) 1.0769 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3161 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -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) 119.6797 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.8058 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5065 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.9612 -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) 107.715 -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) 107.715 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9612 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9726 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5065 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.8058 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6797 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8227 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8675 -DE/DX = 0.0 ! ! A24 A(15,14,16) 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) -125.2257 -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) 62.8228 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -58.2398 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -62.8228 -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) 64.2899 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -114.6688 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -174.2691 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 6.7722 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -55.8156 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 125.2257 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -1.0921 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.1081 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.9897 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.1899 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-278|Freq|RHF|3-21G|C6H10|YQ711|03-Dec-2013| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Tit le Card Required||0,1|C,-2.95624363,0.14653039,-0.21894947|H,-2.974881 83,0.1538234,-1.29340924|H,-3.87295919,0.40774816,0.27455201|C,-1.8702 0075,-0.16908665,0.45417629|H,-1.89025983,-0.16535572,1.53090666|C,-0. 54387246,-0.52739702,-0.16974811|H,-0.64951063,-0.60255918,-1.24674221 |H,-0.21004741,-1.49283203,0.1975867|C,0.54387246,0.52739702,0.1697481 1|H,0.64951063,0.60255918,1.24674221|H,0.21004741,1.49283203,-0.197586 7|C,1.87020075,0.16908665,-0.45417629|H,1.89025983,0.16535572,-1.53090 666|C,2.95624363,-0.14653039,0.21894947|H,2.97488183,-0.1538234,1.2934 0924|H,3.87295919,-0.40774816,-0.27455201||Version=EM64W-G09RevD.01|St 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File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 03 19:38:36 2013.