Entering Link 1 = C:\G09W\l1.exe PID= 3724. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 29-Nov-2012 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\ll4310\Desktop\Module 3 Third year labs\app and gauche 0K\ DIENE_APP2_321G_0K.chk ------------------------------------------------ # opt freq hf/3-21g geom=connectivity temp=0.001 ------------------------------------------------ 1/18=20,19=15,38=1,57=2,112=-1000/1,3; 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=3/1; 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 ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.54392 -0.16943 0.52776 C 0.54392 0.16943 -0.52776 C 1.87017 -0.45429 -0.16916 C 2.95606 0.21907 0.14665 C -2.95606 -0.21907 -0.14665 C -1.87017 0.45429 0.16916 H -0.6493 -1.24637 0.60372 H 0.20985 -0.19891 -1.49266 H 1.89033 -1.53103 -0.16487 H 3.87267 -0.27433 0.40837 H -3.87267 0.27433 -0.40837 H -1.89033 1.53103 0.16487 H -2.97482 -1.29355 -0.15292 H 2.97482 1.29355 0.15292 H 0.6493 1.24637 -0.60372 H -0.20985 0.19891 1.49266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5532 estimate D2E/DX2 ! ! R2 R(1,6) 1.5088 estimate D2E/DX2 ! ! R3 R(1,7) 1.0847 estimate D2E/DX2 ! ! R4 R(1,16) 1.0855 estimate D2E/DX2 ! ! R5 R(2,3) 1.5088 estimate D2E/DX2 ! ! R6 R(2,8) 1.0855 estimate D2E/DX2 ! ! R7 R(2,15) 1.0847 estimate D2E/DX2 ! ! R8 R(3,4) 1.3162 estimate D2E/DX2 ! ! R9 R(3,9) 1.0769 estimate D2E/DX2 ! ! R10 R(4,10) 1.0734 estimate D2E/DX2 ! ! R11 R(4,14) 1.0747 estimate D2E/DX2 ! ! R12 R(5,6) 1.3162 estimate D2E/DX2 ! ! R13 R(5,11) 1.0734 estimate D2E/DX2 ! ! R14 R(5,13) 1.0747 estimate D2E/DX2 ! ! R15 R(6,12) 1.0769 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.3427 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.4042 estimate D2E/DX2 ! ! A3 A(2,1,16) 108.3307 estimate D2E/DX2 ! ! A4 A(6,1,7) 109.9779 estimate D2E/DX2 ! ! A5 A(6,1,16) 109.9689 estimate D2E/DX2 ! ! A6 A(7,1,16) 107.7302 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.3427 estimate D2E/DX2 ! ! A8 A(1,2,8) 108.3307 estimate D2E/DX2 ! ! A9 A(1,2,15) 109.4042 estimate D2E/DX2 ! ! A10 A(3,2,8) 109.9689 estimate D2E/DX2 ! ! A11 A(3,2,15) 109.9779 estimate D2E/DX2 ! ! A12 A(8,2,15) 107.7302 estimate D2E/DX2 ! ! A13 A(2,3,4) 124.8019 estimate D2E/DX2 ! ! A14 A(2,3,9) 115.5122 estimate D2E/DX2 ! ! A15 A(4,3,9) 119.6774 estimate D2E/DX2 ! ! A16 A(3,4,10) 121.8623 estimate D2E/DX2 ! ! A17 A(3,4,14) 121.8246 estimate D2E/DX2 ! ! A18 A(10,4,14) 116.3127 estimate D2E/DX2 ! ! A19 A(6,5,11) 121.8623 estimate D2E/DX2 ! ! A20 A(6,5,13) 121.8246 estimate D2E/DX2 ! ! A21 A(11,5,13) 116.3127 estimate D2E/DX2 ! ! A22 A(1,6,5) 124.8019 estimate D2E/DX2 ! ! A23 A(1,6,12) 115.5122 estimate D2E/DX2 ! ! A24 A(5,6,12) 119.6774 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -58.9549 estimate D2E/DX2 ! ! D3 D(6,1,2,15) 58.2281 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -58.2282 estimate D2E/DX2 ! ! D5 D(7,1,2,8) 62.8169 estimate D2E/DX2 ! ! D6 D(7,1,2,15) 180.0 estimate D2E/DX2 ! ! D7 D(16,1,2,3) 58.9549 estimate D2E/DX2 ! ! D8 D(16,1,2,8) 180.0 estimate D2E/DX2 ! ! D9 D(16,1,2,15) -62.8169 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 114.6261 estimate D2E/DX2 ! ! D11 D(2,1,6,12) -64.3042 estimate D2E/DX2 ! ! D12 D(7,1,6,5) -6.8121 estimate D2E/DX2 ! ! D13 D(7,1,6,12) 174.2577 estimate D2E/DX2 ! ! D14 D(16,1,6,5) -125.2922 estimate D2E/DX2 ! ! D15 D(16,1,6,12) 55.7775 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -114.6261 estimate D2E/DX2 ! ! D17 D(1,2,3,9) 64.3042 estimate D2E/DX2 ! ! D18 D(8,2,3,4) 125.2922 estimate D2E/DX2 ! ! D19 D(8,2,3,9) -55.7775 estimate D2E/DX2 ! ! D20 D(15,2,3,4) 6.8122 estimate D2E/DX2 ! ! D21 D(15,2,3,9) -174.2576 estimate D2E/DX2 ! ! D22 D(2,3,4,10) 179.0888 estimate D2E/DX2 ! ! D23 D(2,3,4,14) -1.1544 estimate D2E/DX2 ! ! D24 D(9,3,4,10) 0.2 estimate D2E/DX2 ! ! D25 D(9,3,4,14) 179.9568 estimate D2E/DX2 ! ! D26 D(11,5,6,1) -179.0888 estimate D2E/DX2 ! ! D27 D(11,5,6,12) -0.2 estimate D2E/DX2 ! ! D28 D(13,5,6,1) 1.1544 estimate D2E/DX2 ! ! D29 D(13,5,6,12) -179.9568 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 -0.543920 -0.169428 0.527757 2 6 0 0.543920 0.169428 -0.527757 3 6 0 1.870168 -0.454291 -0.169159 4 6 0 2.956062 0.219074 0.146646 5 6 0 -2.956062 -0.219074 -0.146646 6 6 0 -1.870168 0.454291 0.169159 7 1 0 -0.649299 -1.246365 0.603716 8 1 0 0.209849 -0.198908 -1.492656 9 1 0 1.890325 -1.531032 -0.164872 10 1 0 3.872670 -0.274326 0.408369 11 1 0 -3.872670 0.274326 -0.408369 12 1 0 -1.890325 1.531032 0.164872 13 1 0 -2.974818 -1.293553 -0.152921 14 1 0 2.974818 1.293553 0.152921 15 1 0 0.649299 1.246365 -0.603717 16 1 0 -0.209849 0.198908 1.492656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553167 0.000000 3 C 2.528766 1.508825 0.000000 4 C 3.542041 2.505137 1.316176 0.000000 5 C 2.505137 3.542041 4.832011 5.935588 0.000000 6 C 1.508825 2.528766 3.863948 4.832011 1.316176 7 H 1.084743 2.169902 2.751805 3.918552 2.634298 8 H 2.156642 1.085498 2.138580 3.225478 3.440224 9 H 2.873891 2.199103 1.076938 2.072609 5.020860 10 H 4.419448 3.486234 2.091875 1.073365 6.851472 11 H 3.486234 4.419448 5.793815 6.851472 1.073365 12 H 2.199103 2.873891 4.265488 5.020860 2.072609 13 H 2.763376 3.829143 4.917165 6.128060 1.074661 14 H 3.829143 2.763376 2.092593 1.074661 6.128060 15 H 2.169902 1.084743 2.138128 2.634298 3.918552 16 H 1.085498 2.156642 2.741308 3.440224 3.225478 6 7 8 9 10 6 C 0.000000 7 H 2.138128 0.000000 8 H 2.741308 2.496012 0.000000 9 H 4.265488 2.668605 2.522214 0.000000 10 H 5.793815 4.629387 4.127450 2.416114 0.000000 11 H 2.091875 3.704988 4.250481 6.044065 7.807584 12 H 1.076938 3.073543 3.186036 4.876298 6.044065 13 H 2.092593 2.445969 3.624257 4.870950 6.945643 14 H 4.917165 4.448441 3.546888 3.042269 1.824729 15 H 2.751805 3.059077 1.752753 3.073543 3.704989 16 H 2.138580 1.752753 3.040804 3.186036 4.250481 11 12 13 14 15 11 H 0.000000 12 H 2.416114 0.000000 13 H 1.824729 3.042269 0.000000 14 H 6.945643 4.870950 6.494985 0.000000 15 H 4.629387 2.668605 4.448441 2.445969 0.000000 16 H 4.127450 2.522214 3.546888 3.624257 2.496013 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 -0.543920 -0.169428 0.527757 2 6 0 0.543920 0.169428 -0.527757 3 6 0 1.870168 -0.454291 -0.169159 4 6 0 2.956062 0.219074 0.146646 5 6 0 -2.956062 -0.219074 -0.146646 6 6 0 -1.870168 0.454291 0.169159 7 1 0 -0.649299 -1.246365 0.603716 8 1 0 0.209849 -0.198908 -1.492656 9 1 0 1.890325 -1.531032 -0.164872 10 1 0 3.872670 -0.274326 0.408369 11 1 0 -3.872670 0.274326 -0.408369 12 1 0 -1.890325 1.531032 0.164872 13 1 0 -2.974818 -1.293553 -0.152921 14 1 0 2.974818 1.293553 0.152921 15 1 0 0.649299 1.246365 -0.603716 16 1 0 -0.209849 0.198908 1.492656 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8982996 1.3639930 1.3467953 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0951783312 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. 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. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.692535162 A.U. after 11 cycles Convg = 0.4055D-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 -11.16818 -11.16798 -11.15786 Alpha occ. eigenvalues -- -11.15786 -1.09908 -1.05402 -0.97639 -0.86633 Alpha occ. eigenvalues -- -0.76231 -0.75261 -0.65916 -0.63805 -0.61327 Alpha occ. eigenvalues -- -0.56626 -0.56533 -0.52791 -0.49671 -0.48261 Alpha occ. eigenvalues -- -0.46369 -0.37255 -0.35293 Alpha virt. eigenvalues -- 0.18366 0.19664 0.28202 0.28623 0.30479 Alpha virt. eigenvalues -- 0.32311 0.33425 0.34217 0.37390 0.37415 Alpha virt. eigenvalues -- 0.37828 0.39229 0.43776 0.51320 0.53019 Alpha virt. eigenvalues -- 0.60379 0.60431 0.85535 0.90365 0.92869 Alpha virt. eigenvalues -- 0.94058 0.98696 0.99993 1.01556 1.01849 Alpha virt. eigenvalues -- 1.09462 1.10502 1.11891 1.12369 1.12447 Alpha virt. eigenvalues -- 1.19319 1.21508 1.27305 1.30313 1.33137 Alpha virt. eigenvalues -- 1.36149 1.36853 1.39495 1.39599 1.42236 Alpha virt. eigenvalues -- 1.43024 1.46181 1.62118 1.66281 1.72141 Alpha virt. eigenvalues -- 1.76263 1.81110 1.98568 2.16370 2.22782 Alpha virt. eigenvalues -- 2.52939 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462845 0.234723 -0.082152 0.000757 -0.080130 0.273799 2 C 0.234723 5.462845 0.273799 -0.080130 0.000757 -0.082152 3 C -0.082152 0.273799 5.268918 0.544539 -0.000055 0.004458 4 C 0.000757 -0.080130 0.544539 5.195600 0.000000 -0.000055 5 C -0.080130 0.000757 -0.000055 0.000000 5.195600 0.544539 6 C 0.273799 -0.082152 0.004458 -0.000055 0.544539 5.268918 7 H 0.391660 -0.043475 -0.000101 0.000182 0.001782 -0.049618 8 H -0.049128 0.382627 -0.045537 0.000956 0.000921 0.000962 9 H -0.000138 -0.040138 0.398249 -0.040978 0.000002 -0.000032 10 H -0.000070 0.002628 -0.051146 0.396011 0.000000 0.000001 11 H 0.002628 -0.000070 0.000001 0.000000 0.396011 -0.051146 12 H -0.040138 -0.000138 -0.000032 0.000002 -0.040978 0.398249 13 H -0.001949 0.000056 -0.000001 0.000000 0.399803 -0.054800 14 H 0.000056 -0.001949 -0.054800 0.399803 0.000000 -0.000001 15 H -0.043475 0.391660 -0.049618 0.001782 0.000182 -0.000101 16 H 0.382627 -0.049128 0.000962 0.000921 0.000956 -0.045537 7 8 9 10 11 12 1 C 0.391660 -0.049128 -0.000138 -0.000070 0.002628 -0.040138 2 C -0.043475 0.382627 -0.040138 0.002628 -0.000070 -0.000138 3 C -0.000101 -0.045537 0.398249 -0.051146 0.000001 -0.000032 4 C 0.000182 0.000956 -0.040978 0.396011 0.000000 0.000002 5 C 0.001782 0.000921 0.000002 0.000000 0.396011 -0.040978 6 C -0.049618 0.000962 -0.000032 0.000001 -0.051146 0.398249 7 H 0.499209 -0.001042 0.001402 0.000000 0.000055 0.002210 8 H -0.001042 0.501005 -0.000554 -0.000059 -0.000010 0.000209 9 H 0.001402 -0.000554 0.459279 -0.002115 0.000000 0.000000 10 H 0.000000 -0.000059 -0.002115 0.466157 0.000000 0.000000 11 H 0.000055 -0.000010 0.000000 0.000000 0.466157 -0.002115 12 H 0.002210 0.000209 0.000000 0.000000 -0.002115 0.459279 13 H 0.002262 0.000062 0.000000 0.000000 -0.021665 0.002309 14 H 0.000003 0.000058 0.002309 -0.021665 0.000000 0.000000 15 H 0.002810 -0.022558 0.002210 0.000055 0.000000 0.001402 16 H -0.022558 0.003368 0.000209 -0.000010 -0.000059 -0.000554 13 14 15 16 1 C -0.001949 0.000056 -0.043475 0.382627 2 C 0.000056 -0.001949 0.391660 -0.049128 3 C -0.000001 -0.054800 -0.049618 0.000962 4 C 0.000000 0.399803 0.001782 0.000921 5 C 0.399803 0.000000 0.000182 0.000956 6 C -0.054800 -0.000001 -0.000101 -0.045537 7 H 0.002262 0.000003 0.002810 -0.022558 8 H 0.000062 0.000058 -0.022558 0.003368 9 H 0.000000 0.002309 0.002210 0.000209 10 H 0.000000 -0.021665 0.000055 -0.000010 11 H -0.021665 0.000000 0.000000 -0.000059 12 H 0.002309 0.000000 0.001402 -0.000554 13 H 0.469523 0.000000 0.000003 0.000058 14 H 0.000000 0.469523 0.002262 0.000062 15 H 0.000003 0.002262 0.499209 -0.001042 16 H 0.000058 0.000062 -0.001042 0.501005 Mulliken atomic charges: 1 1 C -0.451916 2 C -0.451916 3 C -0.207483 4 C -0.419389 5 C -0.419389 6 C -0.207483 7 H 0.215218 8 H 0.228722 9 H 0.220296 10 H 0.210213 11 H 0.210213 12 H 0.220296 13 H 0.204340 14 H 0.204340 15 H 0.215218 16 H 0.228722 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007975 2 C -0.007975 3 C 0.012812 4 C -0.004837 5 C -0.004837 6 C 0.012812 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 910.1984 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= -38.9007 YY= -36.1926 ZZ= -42.0936 XY= 0.0384 XZ= 1.6263 YZ= 0.2346 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1616 YY= 2.8697 ZZ= -3.0313 XY= 0.0384 XZ= 1.6263 YZ= 0.2346 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= -1018.0617 YYYY= -93.2270 ZZZZ= -87.8645 XXXY= -3.8764 XXXZ= 36.2286 YYYX= 1.7138 YYYZ= 0.1118 ZZZX= 1.0237 ZZZY= 1.3293 XXYY= -183.1788 XXZZ= -217.8677 YYZZ= -33.4110 XXYZ= -1.2675 YYXZ= 0.6122 ZZXY= 0.2016 N-N= 2.130951783312D+02 E-N=-9.643653065094D+02 KE= 2.312827052625D+02 Symmetry AG KE= 1.171594915519D+02 Symmetry AU KE= 1.141232137106D+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 0.000094683 0.000082842 -0.000060128 2 6 -0.000094683 -0.000082842 0.000060128 3 6 0.000037441 0.000047280 0.000091103 4 6 0.000002130 -0.000032476 -0.000085493 5 6 -0.000002130 0.000032476 0.000085493 6 6 -0.000037441 -0.000047280 -0.000091103 7 1 0.000002511 0.000000420 0.000006338 8 1 -0.000023016 0.000019891 -0.000044495 9 1 -0.000006006 0.000006200 -0.000004105 10 1 0.000011160 0.000005923 0.000011681 11 1 -0.000011160 -0.000005923 -0.000011681 12 1 0.000006006 -0.000006200 0.000004105 13 1 0.000010046 0.000008041 -0.000036791 14 1 -0.000010046 -0.000008041 0.000036791 15 1 -0.000002511 -0.000000420 -0.000006338 16 1 0.000023016 -0.000019891 0.000044495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094683 RMS 0.000043112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000109892 RMS 0.000021760 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 0.00649 0.00649 0.01716 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04207 Eigenvalues --- 0.04207 0.05450 0.05450 0.09091 0.09091 Eigenvalues --- 0.12675 0.12675 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21958 0.21958 Eigenvalues --- 0.22000 0.22000 0.27384 0.31469 0.31469 Eigenvalues --- 0.35338 0.35338 0.35427 0.35427 0.36367 Eigenvalues --- 0.36367 0.36647 0.36647 0.36808 0.36808 Eigenvalues --- 0.62894 0.62894 RFO step: Lambda=-3.31673611D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026141 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 1.08D-10 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93506 -0.00011 0.00000 -0.00040 -0.00040 2.93466 R2 2.85127 0.00003 0.00000 0.00011 0.00011 2.85138 R3 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R4 2.05129 0.00004 0.00000 0.00011 0.00011 2.05141 R5 2.85127 0.00003 0.00000 0.00011 0.00011 2.85138 R6 2.05129 0.00004 0.00000 0.00011 0.00011 2.05141 R7 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R8 2.48721 -0.00002 0.00000 -0.00004 -0.00004 2.48717 R9 2.03512 -0.00001 0.00000 -0.00002 -0.00002 2.03510 R10 2.02837 0.00001 0.00000 0.00003 0.00003 2.02839 R11 2.03081 -0.00001 0.00000 -0.00002 -0.00002 2.03079 R12 2.48721 -0.00002 0.00000 -0.00004 -0.00004 2.48717 R13 2.02837 0.00001 0.00000 0.00003 0.00003 2.02839 R14 2.03081 -0.00001 0.00000 -0.00002 -0.00002 2.03079 R15 2.03512 -0.00001 0.00000 -0.00002 -0.00002 2.03510 A1 1.94330 -0.00001 0.00000 -0.00001 -0.00001 1.94328 A2 1.90946 0.00000 0.00000 -0.00012 -0.00012 1.90934 A3 1.89073 0.00001 0.00000 0.00014 0.00014 1.89087 A4 1.91948 0.00000 0.00000 -0.00012 -0.00012 1.91936 A5 1.91932 0.00002 0.00000 0.00031 0.00031 1.91963 A6 1.88025 -0.00001 0.00000 -0.00020 -0.00020 1.88005 A7 1.94330 -0.00001 0.00000 -0.00001 -0.00001 1.94328 A8 1.89073 0.00001 0.00000 0.00014 0.00014 1.89087 A9 1.90946 0.00000 0.00000 -0.00012 -0.00012 1.90934 A10 1.91932 0.00002 0.00000 0.00031 0.00031 1.91963 A11 1.91948 0.00000 0.00000 -0.00012 -0.00012 1.91936 A12 1.88025 -0.00001 0.00000 -0.00020 -0.00020 1.88005 A13 2.17820 0.00003 0.00000 0.00016 0.00016 2.17836 A14 2.01607 -0.00002 0.00000 -0.00011 -0.00011 2.01595 A15 2.08876 -0.00001 0.00000 -0.00003 -0.00003 2.08874 A16 2.12690 0.00002 0.00000 0.00010 0.00010 2.12699 A17 2.12624 -0.00001 0.00000 -0.00004 -0.00004 2.12620 A18 2.03004 -0.00001 0.00000 -0.00005 -0.00005 2.02999 A19 2.12690 0.00002 0.00000 0.00010 0.00010 2.12699 A20 2.12624 -0.00001 0.00000 -0.00004 -0.00004 2.12620 A21 2.03004 -0.00001 0.00000 -0.00005 -0.00005 2.02999 A22 2.17820 0.00003 0.00000 0.00016 0.00016 2.17836 A23 2.01607 -0.00002 0.00000 -0.00011 -0.00011 2.01595 A24 2.08876 -0.00001 0.00000 -0.00003 -0.00003 2.08874 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.02896 0.00002 0.00000 0.00047 0.00047 -1.02849 D3 1.01627 0.00001 0.00000 0.00024 0.00024 1.01651 D4 -1.01627 -0.00001 0.00000 -0.00024 -0.00024 -1.01651 D5 1.09636 0.00001 0.00000 0.00023 0.00023 1.09659 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.02896 -0.00002 0.00000 -0.00047 -0.00047 1.02849 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.09636 -0.00001 0.00000 -0.00023 -0.00023 -1.09659 D10 2.00060 0.00000 0.00000 0.00012 0.00012 2.00072 D11 -1.12232 -0.00001 0.00000 -0.00058 -0.00058 -1.12290 D12 -0.11889 0.00001 0.00000 0.00036 0.00036 -0.11853 D13 3.04137 0.00000 0.00000 -0.00034 -0.00034 3.04103 D14 -2.18676 0.00001 0.00000 0.00049 0.00049 -2.18627 D15 0.97350 0.00000 0.00000 -0.00021 -0.00021 0.97329 D16 -2.00060 0.00000 0.00000 -0.00012 -0.00012 -2.00072 D17 1.12232 0.00001 0.00000 0.00058 0.00058 1.12290 D18 2.18676 -0.00001 0.00000 -0.00049 -0.00049 2.18627 D19 -0.97350 0.00000 0.00000 0.00021 0.00021 -0.97329 D20 0.11889 -0.00001 0.00000 -0.00036 -0.00036 0.11853 D21 -3.04137 0.00000 0.00000 0.00034 0.00034 -3.04103 D22 3.12569 0.00000 0.00000 0.00014 0.00014 3.12583 D23 -0.02015 0.00004 0.00000 0.00139 0.00139 -0.01876 D24 0.00349 -0.00001 0.00000 -0.00058 -0.00058 0.00291 D25 3.14084 0.00003 0.00000 0.00067 0.00067 3.14151 D26 -3.12569 0.00000 0.00000 -0.00014 -0.00014 -3.12583 D27 -0.00349 0.00001 0.00000 0.00058 0.00058 -0.00291 D28 0.02015 -0.00004 0.00000 -0.00139 -0.00139 0.01876 D29 -3.14084 -0.00003 0.00000 -0.00067 -0.00067 -3.14151 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000999 0.001800 YES RMS Displacement 0.000261 0.001200 YES Predicted change in Energy=-1.658421D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5532 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.5088 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0847 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0855 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5088 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0855 -DE/DX = 0.0 ! ! R7 R(2,15) 1.0847 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3162 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0769 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0734 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0747 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3162 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0734 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0747 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0769 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.3427 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.4042 -DE/DX = 0.0 ! ! A3 A(2,1,16) 108.3307 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.9779 -DE/DX = 0.0 ! ! A5 A(6,1,16) 109.9689 -DE/DX = 0.0 ! ! A6 A(7,1,16) 107.7302 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.3427 -DE/DX = 0.0 ! ! A8 A(1,2,8) 108.3307 -DE/DX = 0.0 ! ! A9 A(1,2,15) 109.4042 -DE/DX = 0.0 ! ! A10 A(3,2,8) 109.9689 -DE/DX = 0.0 ! ! A11 A(3,2,15) 109.9779 -DE/DX = 0.0 ! ! A12 A(8,2,15) 107.7302 -DE/DX = 0.0 ! ! A13 A(2,3,4) 124.8019 -DE/DX = 0.0 ! ! A14 A(2,3,9) 115.5122 -DE/DX = 0.0 ! ! A15 A(4,3,9) 119.6774 -DE/DX = 0.0 ! ! A16 A(3,4,10) 121.8623 -DE/DX = 0.0 ! ! A17 A(3,4,14) 121.8246 -DE/DX = 0.0 ! ! A18 A(10,4,14) 116.3127 -DE/DX = 0.0 ! ! A19 A(6,5,11) 121.8623 -DE/DX = 0.0 ! ! A20 A(6,5,13) 121.8246 -DE/DX = 0.0 ! ! A21 A(11,5,13) 116.3127 -DE/DX = 0.0 ! ! A22 A(1,6,5) 124.8019 -DE/DX = 0.0 ! ! A23 A(1,6,12) 115.5122 -DE/DX = 0.0 ! ! A24 A(5,6,12) 119.6774 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -58.9549 -DE/DX = 0.0 ! ! D3 D(6,1,2,15) 58.2282 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -58.2282 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) 62.8169 -DE/DX = 0.0 ! ! D6 D(7,1,2,15) 180.0 -DE/DX = 0.0 ! ! D7 D(16,1,2,3) 58.9549 -DE/DX = 0.0 ! ! D8 D(16,1,2,8) 180.0 -DE/DX = 0.0 ! ! D9 D(16,1,2,15) -62.8169 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 114.6261 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) -64.3042 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) -6.8121 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) 174.2577 -DE/DX = 0.0 ! ! D14 D(16,1,6,5) -125.2922 -DE/DX = 0.0 ! ! D15 D(16,1,6,12) 55.7775 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -114.6261 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) 64.3042 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) 125.2922 -DE/DX = 0.0 ! ! D19 D(8,2,3,9) -55.7775 -DE/DX = 0.0 ! ! D20 D(15,2,3,4) 6.8121 -DE/DX = 0.0 ! ! D21 D(15,2,3,9) -174.2577 -DE/DX = 0.0 ! ! D22 D(2,3,4,10) 179.0888 -DE/DX = 0.0 ! ! D23 D(2,3,4,14) -1.1544 -DE/DX = 0.0 ! ! D24 D(9,3,4,10) 0.2 -DE/DX = 0.0 ! ! D25 D(9,3,4,14) 179.9568 -DE/DX = 0.0 ! ! D26 D(11,5,6,1) -179.0888 -DE/DX = 0.0 ! ! D27 D(11,5,6,12) -0.2 -DE/DX = 0.0 ! ! D28 D(13,5,6,1) 1.1544 -DE/DX = 0.0 ! ! D29 D(13,5,6,12) -179.9568 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.543920 -0.169428 0.527757 2 6 0 0.543920 0.169428 -0.527757 3 6 0 1.870168 -0.454291 -0.169159 4 6 0 2.956062 0.219074 0.146646 5 6 0 -2.956062 -0.219074 -0.146646 6 6 0 -1.870168 0.454291 0.169159 7 1 0 -0.649299 -1.246365 0.603716 8 1 0 0.209849 -0.198908 -1.492656 9 1 0 1.890325 -1.531032 -0.164872 10 1 0 3.872670 -0.274326 0.408369 11 1 0 -3.872670 0.274326 -0.408369 12 1 0 -1.890325 1.531032 0.164872 13 1 0 -2.974818 -1.293553 -0.152921 14 1 0 2.974818 1.293553 0.152921 15 1 0 0.649299 1.246365 -0.603716 16 1 0 -0.209849 0.198908 1.492656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553167 0.000000 3 C 2.528766 1.508825 0.000000 4 C 3.542041 2.505137 1.316176 0.000000 5 C 2.505137 3.542041 4.832011 5.935588 0.000000 6 C 1.508825 2.528766 3.863948 4.832011 1.316176 7 H 1.084743 2.169902 2.751805 3.918552 2.634298 8 H 2.156642 1.085498 2.138580 3.225478 3.440224 9 H 2.873891 2.199103 1.076938 2.072609 5.020860 10 H 4.419448 3.486234 2.091875 1.073365 6.851472 11 H 3.486234 4.419448 5.793815 6.851472 1.073365 12 H 2.199103 2.873891 4.265488 5.020860 2.072609 13 H 2.763376 3.829143 4.917165 6.128060 1.074661 14 H 3.829143 2.763376 2.092593 1.074661 6.128060 15 H 2.169902 1.084743 2.138128 2.634298 3.918552 16 H 1.085498 2.156642 2.741308 3.440224 3.225478 6 7 8 9 10 6 C 0.000000 7 H 2.138128 0.000000 8 H 2.741308 2.496012 0.000000 9 H 4.265488 2.668605 2.522214 0.000000 10 H 5.793815 4.629387 4.127450 2.416114 0.000000 11 H 2.091875 3.704988 4.250481 6.044065 7.807584 12 H 1.076938 3.073543 3.186035 4.876298 6.044065 13 H 2.092593 2.445969 3.624257 4.870950 6.945643 14 H 4.917165 4.448441 3.546888 3.042269 1.824729 15 H 2.751805 3.059077 1.752753 3.073543 3.704988 16 H 2.138580 1.752753 3.040804 3.186035 4.250481 11 12 13 14 15 11 H 0.000000 12 H 2.416114 0.000000 13 H 1.824729 3.042269 0.000000 14 H 6.945643 4.870950 6.494985 0.000000 15 H 4.629387 2.668605 4.448441 2.445969 0.000000 16 H 4.127450 2.522214 3.546888 3.624257 2.496012 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 -0.543920 -0.169428 0.527757 2 6 0 0.543920 0.169428 -0.527757 3 6 0 1.870168 -0.454291 -0.169159 4 6 0 2.956062 0.219074 0.146646 5 6 0 -2.956062 -0.219074 -0.146646 6 6 0 -1.870168 0.454291 0.169159 7 1 0 -0.649299 -1.246365 0.603716 8 1 0 0.209849 -0.198908 -1.492656 9 1 0 1.890325 -1.531032 -0.164872 10 1 0 3.872670 -0.274326 0.408369 11 1 0 -3.872670 0.274326 -0.408369 12 1 0 -1.890325 1.531032 0.164872 13 1 0 -2.974818 -1.293553 -0.152921 14 1 0 2.974818 1.293553 0.152921 15 1 0 0.649299 1.246365 -0.603716 16 1 0 -0.209849 0.198908 1.492656 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8982996 1.3639930 1.3467953 1|1|UNPC-CHWS-LAP66|FOpt|RHF|3-21G|C6H10|LL4310|29-Nov-2012|0||# opt f req hf/3-21g geom=connectivity temp=0.001||Title Card Required||0,1|C, -0.54392,-0.169428,0.527757|C,0.54392,0.169428,-0.5277570435|C,1.87016 8,-0.454291,-0.169159|C,2.956062,0.219074,0.146646|C,-2.956062,-0.2190 74,-0.1466460435|C,-1.870168,0.454291,0.1691589565|H,-0.649299,-1.2463 65,0.603716|H,0.209849,-0.198908,-1.492656|H,1.890325,-1.531032,-0.164 872|H,3.87267,-0.274326,0.408369|H,-3.87267,0.274326,-0.4083690435|H,- 1.890325,1.531032,0.1648719565|H,-2.974818,-1.293553,-0.152921|H,2.974 818,1.293553,0.1529209565|H,0.649299,1.246365,-0.6037160435|H,-0.20984 9,0.198908,1.4926559565||Version=EM64W-G09RevC.01|State=1-AG|HF=-231.6 925352|RMSD=4.055e-009|RMSF=4.311e-005|Dipole=0.,0.,0.|Quadrupole=0.12 01211,2.1335745,-2.2536957,0.028586,1.2090875,0.1744056|PG=CI [X(C6H10 )]||@ A MATHEMATICIAN IS A MACHINE FOR TURNING COFFEE INTO THEOREMS. -- QUOTED BY PAUL ERDOS Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 29 15:13:36 2012. 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=1,112=-1000/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 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\ll4310\Desktop\Module 3 Third year labs\app and gauche 0K\DIENE_APP2_321G_0K.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.54392,-0.169428,0.527757 C,0,0.54392,0.169428,-0.5277570435 C,0,1.870168,-0.454291,-0.169159 C,0,2.956062,0.219074,0.146646 C,0,-2.956062,-0.219074,-0.1466460435 C,0,-1.870168,0.454291,0.1691589565 H,0,-0.649299,-1.246365,0.603716 H,0,0.209849,-0.198908,-1.492656 H,0,1.890325,-1.531032,-0.164872 H,0,3.87267,-0.274326,0.408369 H,0,-3.87267,0.274326,-0.4083690435 H,0,-1.890325,1.531032,0.1648719565 H,0,-2.974818,-1.293553,-0.152921 H,0,2.974818,1.293553,0.1529209565 H,0,0.649299,1.246365,-0.6037160435 H,0,-0.209849,0.198908,1.4926559565 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5532 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5088 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0847 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.0855 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5088 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0855 calculate D2E/DX2 analytically ! ! R7 R(2,15) 1.0847 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3162 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0769 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0734 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.0747 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3162 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0734 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.0747 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0769 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.3427 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 109.4042 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 108.3307 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 109.9779 calculate D2E/DX2 analytically ! ! A5 A(6,1,16) 109.9689 calculate D2E/DX2 analytically ! ! A6 A(7,1,16) 107.7302 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.3427 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 108.3307 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 109.4042 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 109.9689 calculate D2E/DX2 analytically ! ! A11 A(3,2,15) 109.9779 calculate D2E/DX2 analytically ! ! A12 A(8,2,15) 107.7302 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 124.8019 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 115.5122 calculate D2E/DX2 analytically ! ! A15 A(4,3,9) 119.6774 calculate D2E/DX2 analytically ! ! A16 A(3,4,10) 121.8623 calculate D2E/DX2 analytically ! ! A17 A(3,4,14) 121.8246 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 116.3127 calculate D2E/DX2 analytically ! ! A19 A(6,5,11) 121.8623 calculate D2E/DX2 analytically ! ! A20 A(6,5,13) 121.8246 calculate D2E/DX2 analytically ! ! A21 A(11,5,13) 116.3127 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 124.8019 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 115.5122 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 119.6774 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -58.9549 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,15) 58.2282 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -58.2282 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) 62.8169 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,15) 180.0 calculate D2E/DX2 analytically ! ! D7 D(16,1,2,3) 58.9549 calculate D2E/DX2 analytically ! ! D8 D(16,1,2,8) 180.0 calculate D2E/DX2 analytically ! ! D9 D(16,1,2,15) -62.8169 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 114.6261 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) -64.3042 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,5) -6.8121 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,12) 174.2577 calculate D2E/DX2 analytically ! ! D14 D(16,1,6,5) -125.2922 calculate D2E/DX2 analytically ! ! D15 D(16,1,6,12) 55.7775 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -114.6261 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,9) 64.3042 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,4) 125.2922 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,9) -55.7775 calculate D2E/DX2 analytically ! ! D20 D(15,2,3,4) 6.8121 calculate D2E/DX2 analytically ! ! D21 D(15,2,3,9) -174.2577 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,10) 179.0888 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,14) -1.1544 calculate D2E/DX2 analytically ! ! D24 D(9,3,4,10) 0.2 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,14) 179.9568 calculate D2E/DX2 analytically ! ! D26 D(11,5,6,1) -179.0888 calculate D2E/DX2 analytically ! ! D27 D(11,5,6,12) -0.2 calculate D2E/DX2 analytically ! ! D28 D(13,5,6,1) 1.1544 calculate D2E/DX2 analytically ! ! D29 D(13,5,6,12) -179.9568 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 -0.543920 -0.169428 0.527757 2 6 0 0.543920 0.169428 -0.527757 3 6 0 1.870168 -0.454291 -0.169159 4 6 0 2.956062 0.219074 0.146646 5 6 0 -2.956062 -0.219074 -0.146646 6 6 0 -1.870168 0.454291 0.169159 7 1 0 -0.649299 -1.246365 0.603716 8 1 0 0.209849 -0.198908 -1.492656 9 1 0 1.890325 -1.531032 -0.164872 10 1 0 3.872670 -0.274326 0.408369 11 1 0 -3.872670 0.274326 -0.408369 12 1 0 -1.890325 1.531032 0.164872 13 1 0 -2.974818 -1.293553 -0.152921 14 1 0 2.974818 1.293553 0.152921 15 1 0 0.649299 1.246365 -0.603716 16 1 0 -0.209849 0.198908 1.492656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553167 0.000000 3 C 2.528766 1.508825 0.000000 4 C 3.542041 2.505137 1.316176 0.000000 5 C 2.505137 3.542041 4.832011 5.935588 0.000000 6 C 1.508825 2.528766 3.863948 4.832011 1.316176 7 H 1.084743 2.169902 2.751805 3.918552 2.634298 8 H 2.156642 1.085498 2.138580 3.225478 3.440224 9 H 2.873891 2.199103 1.076938 2.072609 5.020860 10 H 4.419448 3.486234 2.091875 1.073365 6.851472 11 H 3.486234 4.419448 5.793815 6.851472 1.073365 12 H 2.199103 2.873891 4.265488 5.020860 2.072609 13 H 2.763376 3.829143 4.917165 6.128060 1.074661 14 H 3.829143 2.763376 2.092593 1.074661 6.128060 15 H 2.169902 1.084743 2.138128 2.634298 3.918552 16 H 1.085498 2.156642 2.741308 3.440224 3.225478 6 7 8 9 10 6 C 0.000000 7 H 2.138128 0.000000 8 H 2.741308 2.496012 0.000000 9 H 4.265488 2.668605 2.522214 0.000000 10 H 5.793815 4.629387 4.127450 2.416114 0.000000 11 H 2.091875 3.704988 4.250481 6.044065 7.807584 12 H 1.076938 3.073543 3.186035 4.876298 6.044065 13 H 2.092593 2.445969 3.624257 4.870950 6.945643 14 H 4.917165 4.448441 3.546888 3.042269 1.824729 15 H 2.751805 3.059077 1.752753 3.073543 3.704988 16 H 2.138580 1.752753 3.040804 3.186035 4.250481 11 12 13 14 15 11 H 0.000000 12 H 2.416114 0.000000 13 H 1.824729 3.042269 0.000000 14 H 6.945643 4.870950 6.494985 0.000000 15 H 4.629387 2.668605 4.448441 2.445969 0.000000 16 H 4.127450 2.522214 3.546888 3.624257 2.496012 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 -0.543920 -0.169428 0.527757 2 6 0 0.543920 0.169428 -0.527757 3 6 0 1.870168 -0.454291 -0.169159 4 6 0 2.956062 0.219074 0.146646 5 6 0 -2.956062 -0.219074 -0.146646 6 6 0 -1.870168 0.454291 0.169159 7 1 0 -0.649299 -1.246365 0.603716 8 1 0 0.209849 -0.198908 -1.492656 9 1 0 1.890325 -1.531032 -0.164872 10 1 0 3.872670 -0.274326 0.408369 11 1 0 -3.872670 0.274326 -0.408369 12 1 0 -1.890325 1.531032 0.164872 13 1 0 -2.974818 -1.293553 -0.152921 14 1 0 2.974818 1.293553 0.152921 15 1 0 0.649299 1.246365 -0.603716 16 1 0 -0.209849 0.198908 1.492656 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8982996 1.3639930 1.3467953 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0951783312 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\ll4310\Desktop\Module 3 Third year labs\app and gauche 0K\DIENE_APP2_321G_0K.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) 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. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.692535162 A.U. after 1 cycles Convg = 0.3776D-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 canonical form, NReq=4652591. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.10D+01 2.74D+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= 6.11D-05 1.42D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 5.02D-07 1.31D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 3.73D-09 1.34D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 2.24D-11 9.45D-07. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.43D-13 1.14D-07. Inverted reduced A of dimension 27 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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 canonical form, NReq=4652927. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 4.82D-02 5.01D-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= 2.74D-03 1.56D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 7.58D-05 1.90D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 7.77D-07 1.42D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 7.43D-09 1.44D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 6.14D-11 1.10D-06. 21 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 3.98D-13 7.57D-08. 2 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 2.65D-15 6.65D-09. Inverted reduced A of dimension 167 with in-core refinement. Isotropic polarizability for W= 0.000000 57.78 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 -11.16818 -11.16798 -11.15786 Alpha occ. eigenvalues -- -11.15786 -1.09908 -1.05402 -0.97639 -0.86633 Alpha occ. eigenvalues -- -0.76231 -0.75261 -0.65916 -0.63805 -0.61327 Alpha occ. eigenvalues -- -0.56626 -0.56533 -0.52791 -0.49671 -0.48261 Alpha occ. eigenvalues -- -0.46369 -0.37255 -0.35293 Alpha virt. eigenvalues -- 0.18366 0.19664 0.28202 0.28623 0.30479 Alpha virt. eigenvalues -- 0.32311 0.33425 0.34217 0.37390 0.37415 Alpha virt. eigenvalues -- 0.37828 0.39229 0.43776 0.51320 0.53019 Alpha virt. eigenvalues -- 0.60379 0.60431 0.85535 0.90365 0.92869 Alpha virt. eigenvalues -- 0.94058 0.98696 0.99993 1.01556 1.01849 Alpha virt. eigenvalues -- 1.09462 1.10502 1.11891 1.12369 1.12447 Alpha virt. eigenvalues -- 1.19319 1.21508 1.27305 1.30313 1.33137 Alpha virt. eigenvalues -- 1.36149 1.36853 1.39495 1.39599 1.42236 Alpha virt. eigenvalues -- 1.43024 1.46181 1.62118 1.66281 1.72141 Alpha virt. eigenvalues -- 1.76263 1.81110 1.98568 2.16370 2.22782 Alpha virt. eigenvalues -- 2.52939 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462845 0.234723 -0.082152 0.000757 -0.080130 0.273799 2 C 0.234723 5.462845 0.273799 -0.080130 0.000757 -0.082152 3 C -0.082152 0.273799 5.268918 0.544539 -0.000055 0.004458 4 C 0.000757 -0.080130 0.544539 5.195600 0.000000 -0.000055 5 C -0.080130 0.000757 -0.000055 0.000000 5.195600 0.544539 6 C 0.273799 -0.082152 0.004458 -0.000055 0.544539 5.268918 7 H 0.391660 -0.043475 -0.000101 0.000182 0.001782 -0.049618 8 H -0.049128 0.382627 -0.045537 0.000956 0.000921 0.000962 9 H -0.000138 -0.040138 0.398249 -0.040978 0.000002 -0.000032 10 H -0.000070 0.002628 -0.051146 0.396011 0.000000 0.000001 11 H 0.002628 -0.000070 0.000001 0.000000 0.396011 -0.051146 12 H -0.040138 -0.000138 -0.000032 0.000002 -0.040978 0.398249 13 H -0.001949 0.000056 -0.000001 0.000000 0.399803 -0.054800 14 H 0.000056 -0.001949 -0.054800 0.399803 0.000000 -0.000001 15 H -0.043475 0.391660 -0.049618 0.001782 0.000182 -0.000101 16 H 0.382627 -0.049128 0.000962 0.000921 0.000956 -0.045537 7 8 9 10 11 12 1 C 0.391660 -0.049128 -0.000138 -0.000070 0.002628 -0.040138 2 C -0.043475 0.382627 -0.040138 0.002628 -0.000070 -0.000138 3 C -0.000101 -0.045537 0.398249 -0.051146 0.000001 -0.000032 4 C 0.000182 0.000956 -0.040978 0.396011 0.000000 0.000002 5 C 0.001782 0.000921 0.000002 0.000000 0.396011 -0.040978 6 C -0.049618 0.000962 -0.000032 0.000001 -0.051146 0.398249 7 H 0.499209 -0.001042 0.001402 0.000000 0.000055 0.002210 8 H -0.001042 0.501005 -0.000554 -0.000059 -0.000010 0.000209 9 H 0.001402 -0.000554 0.459279 -0.002115 0.000000 0.000000 10 H 0.000000 -0.000059 -0.002115 0.466157 0.000000 0.000000 11 H 0.000055 -0.000010 0.000000 0.000000 0.466157 -0.002115 12 H 0.002210 0.000209 0.000000 0.000000 -0.002115 0.459279 13 H 0.002262 0.000062 0.000000 0.000000 -0.021665 0.002309 14 H 0.000003 0.000058 0.002309 -0.021665 0.000000 0.000000 15 H 0.002810 -0.022558 0.002210 0.000055 0.000000 0.001402 16 H -0.022558 0.003368 0.000209 -0.000010 -0.000059 -0.000554 13 14 15 16 1 C -0.001949 0.000056 -0.043475 0.382627 2 C 0.000056 -0.001949 0.391660 -0.049128 3 C -0.000001 -0.054800 -0.049618 0.000962 4 C 0.000000 0.399803 0.001782 0.000921 5 C 0.399803 0.000000 0.000182 0.000956 6 C -0.054800 -0.000001 -0.000101 -0.045537 7 H 0.002262 0.000003 0.002810 -0.022558 8 H 0.000062 0.000058 -0.022558 0.003368 9 H 0.000000 0.002309 0.002210 0.000209 10 H 0.000000 -0.021665 0.000055 -0.000010 11 H -0.021665 0.000000 0.000000 -0.000059 12 H 0.002309 0.000000 0.001402 -0.000554 13 H 0.469523 0.000000 0.000003 0.000058 14 H 0.000000 0.469523 0.002262 0.000062 15 H 0.000003 0.002262 0.499209 -0.001042 16 H 0.000058 0.000062 -0.001042 0.501005 Mulliken atomic charges: 1 1 C -0.451916 2 C -0.451916 3 C -0.207483 4 C -0.419389 5 C -0.419389 6 C -0.207483 7 H 0.215218 8 H 0.228722 9 H 0.220296 10 H 0.210213 11 H 0.210213 12 H 0.220296 13 H 0.204340 14 H 0.204340 15 H 0.215218 16 H 0.228722 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007975 2 C -0.007975 3 C 0.012812 4 C -0.004837 5 C -0.004837 6 C 0.012812 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.081228 2 C 0.081228 3 C 0.024173 4 C -0.143461 5 C -0.143461 6 C 0.024173 7 H -0.020724 8 H -0.018745 9 H 0.011310 10 H 0.029273 11 H 0.029273 12 H 0.011310 13 H 0.036945 14 H 0.036945 15 H -0.020724 16 H -0.018745 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.041759 2 C 0.041759 3 C 0.035484 4 C -0.077242 5 C -0.077242 6 C 0.035484 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 910.1984 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= -38.9007 YY= -36.1926 ZZ= -42.0936 XY= 0.0384 XZ= 1.6263 YZ= 0.2346 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1616 YY= 2.8697 ZZ= -3.0313 XY= 0.0384 XZ= 1.6263 YZ= 0.2346 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= -1018.0617 YYYY= -93.2270 ZZZZ= -87.8645 XXXY= -3.8764 XXXZ= 36.2286 YYYX= 1.7138 YYYZ= 0.1118 ZZZX= 1.0237 ZZZY= 1.3293 XXYY= -183.1788 XXZZ= -217.8677 YYZZ= -33.4110 XXYZ= -1.2675 YYXZ= 0.6122 ZZXY= 0.2016 N-N= 2.130951783312D+02 E-N=-9.643653065089D+02 KE= 2.312827052574D+02 Symmetry AG KE= 1.171594915507D+02 Symmetry AU KE= 1.141232137066D+02 Exact polarizability: 85.793 10.686 54.912 11.174 2.513 32.648 Approx polarizability: 61.360 9.981 50.815 9.485 3.053 29.393 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 --- -3.0962 -1.0934 -0.0010 -0.0007 -0.0007 7.2105 Low frequencies --- 71.6257 85.6748 116.4313 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 -- 71.6257 85.6748 116.4312 Red. masses -- 2.6573 2.7310 2.4552 Frc consts -- 0.0080 0.0118 0.0196 IR Inten -- 0.0092 0.0636 0.0000 Raman Activ -- 0.0000 0.0000 12.3529 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 -0.04 -0.03 0.12 0.00 0.18 0.07 -0.06 -0.09 -0.10 2 6 -0.04 -0.03 0.12 0.00 0.18 0.07 0.06 0.09 0.10 3 6 -0.02 0.00 0.10 -0.06 0.00 -0.04 0.03 0.04 0.12 4 6 0.05 0.03 -0.21 0.05 -0.18 -0.03 0.13 -0.02 -0.10 5 6 0.05 0.03 -0.21 0.05 -0.18 -0.03 -0.13 0.02 0.10 6 6 -0.02 0.00 0.10 -0.06 0.00 -0.04 -0.03 -0.04 -0.12 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 1 -0.06 0.00 0.33 -0.20 -0.01 -0.13 -0.06 0.04 0.29 10 1 0.07 0.05 -0.24 -0.01 -0.33 -0.12 0.11 -0.07 -0.11 11 1 0.07 0.05 -0.24 -0.01 -0.33 -0.12 -0.11 0.07 0.11 12 1 -0.06 0.00 0.33 -0.20 -0.01 -0.13 0.06 -0.04 -0.29 13 1 0.10 0.03 -0.45 0.20 -0.18 0.06 -0.24 0.02 0.27 14 1 0.10 0.03 -0.45 0.20 -0.18 0.06 0.24 -0.02 -0.27 15 1 -0.06 -0.03 0.09 0.11 0.18 0.16 0.07 0.10 0.28 16 1 -0.04 -0.05 0.13 -0.06 0.30 0.04 -0.18 -0.25 0.01 4 5 6 AU AG AG Frequencies -- 248.9434 376.4668 444.7380 Red. masses -- 1.7809 2.5300 1.9619 Frc consts -- 0.0650 0.2113 0.2286 IR Inten -- 0.4338 0.0000 0.0000 Raman Activ -- 0.0000 11.2718 6.8872 Depolar (P) -- 0.0000 0.4791 0.5543 Depolar (U) -- 0.0000 0.6478 0.7133 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.14 -0.06 0.08 0.00 0.07 -0.03 0.08 2 6 -0.03 -0.04 0.14 0.06 -0.08 0.00 -0.07 0.03 -0.08 3 6 0.04 -0.02 -0.10 0.17 0.00 -0.04 -0.03 0.15 -0.02 4 6 -0.01 0.04 -0.03 0.16 0.00 0.02 0.07 -0.05 0.04 5 6 -0.01 0.04 -0.03 -0.16 0.00 -0.02 -0.07 0.05 -0.04 6 6 0.04 -0.02 -0.10 -0.17 0.00 0.04 0.03 -0.15 0.02 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 1 0.17 -0.01 -0.41 0.29 0.00 -0.28 -0.14 0.14 0.10 10 1 0.09 0.10 -0.27 0.21 -0.02 -0.17 -0.09 -0.29 0.15 11 1 0.09 0.10 -0.27 -0.21 0.02 0.17 0.09 0.29 -0.15 12 1 0.17 -0.01 -0.41 -0.29 0.00 0.28 0.14 -0.14 -0.10 13 1 -0.16 0.04 0.27 -0.12 0.00 -0.28 -0.37 0.06 0.02 14 1 -0.16 0.04 0.27 0.12 0.00 0.28 0.37 -0.06 -0.02 15 1 -0.04 -0.03 0.20 0.04 -0.09 -0.17 -0.23 0.04 -0.24 16 1 -0.10 0.05 0.13 -0.10 0.22 -0.04 0.09 0.18 -0.01 7 8 9 AU AG AU Frequencies -- 505.4746 682.2441 744.7790 Red. masses -- 1.9486 1.5752 1.4536 Frc consts -- 0.2933 0.4320 0.4750 IR Inten -- 2.7359 0.0000 32.9328 Raman Activ -- 0.0000 23.8403 0.0000 Depolar (P) -- 0.0000 0.5529 0.0000 Depolar (U) -- 0.0000 0.7121 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.06 -0.01 0.03 0.02 -0.06 -0.03 -0.03 0.05 2 6 -0.10 -0.06 -0.01 -0.03 -0.02 0.06 -0.03 -0.03 0.05 3 6 0.00 0.13 0.00 -0.09 0.04 0.10 0.04 0.02 -0.12 4 6 0.10 -0.03 0.02 -0.03 -0.01 -0.03 0.01 0.01 0.02 5 6 0.10 -0.03 0.02 0.03 0.01 0.03 0.01 0.01 0.02 6 6 0.00 0.13 0.00 0.09 -0.04 -0.10 0.04 0.02 -0.12 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 1 0.02 0.13 -0.10 -0.03 0.04 -0.21 -0.01 0.01 0.18 10 1 0.02 -0.26 -0.10 0.07 -0.08 -0.50 -0.14 -0.04 0.48 11 1 0.02 -0.26 -0.10 -0.07 0.08 0.50 -0.14 -0.04 0.48 12 1 0.02 0.13 -0.10 0.03 -0.04 0.21 -0.01 0.01 0.18 13 1 0.32 -0.03 0.18 0.05 0.01 -0.31 0.15 0.01 -0.27 14 1 0.32 -0.03 0.18 -0.05 -0.01 0.31 0.15 0.01 -0.27 15 1 -0.29 -0.06 -0.20 -0.10 -0.02 -0.10 -0.07 -0.01 0.21 16 1 -0.05 -0.28 0.06 -0.09 0.18 -0.08 -0.16 0.14 0.03 10 11 12 AU AU AG Frequencies -- 854.3939 975.5650 1027.9168 Red. masses -- 1.2446 2.9019 1.7787 Frc consts -- 0.5353 1.6272 1.1073 IR Inten -- 5.0253 0.3733 0.0000 Raman Activ -- 0.0000 0.0000 9.7841 Depolar (P) -- 0.0000 0.0000 0.2249 Depolar (U) -- 0.0000 0.0000 0.3673 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.05 0.06 0.19 -0.10 0.05 -0.06 0.11 -0.08 2 6 0.05 0.05 0.06 0.19 -0.10 0.05 0.06 -0.11 0.08 3 6 0.00 -0.01 -0.04 -0.10 0.11 -0.03 -0.03 0.05 -0.05 4 6 -0.02 -0.01 0.00 -0.11 0.02 -0.03 -0.06 0.04 -0.03 5 6 -0.02 -0.01 0.00 -0.11 0.02 -0.03 0.06 -0.04 0.03 6 6 0.00 -0.01 -0.04 -0.10 0.11 -0.03 0.03 -0.05 0.05 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 1 -0.08 -0.01 0.00 -0.04 0.12 -0.01 0.18 0.05 0.03 10 1 -0.03 0.05 0.12 -0.31 -0.36 -0.07 -0.30 -0.34 0.10 11 1 -0.03 0.05 0.12 -0.31 -0.36 -0.07 0.30 0.34 -0.10 12 1 -0.08 -0.01 0.00 -0.04 0.12 -0.01 -0.18 -0.05 -0.03 13 1 -0.09 -0.01 -0.07 0.25 0.01 0.05 -0.34 -0.03 -0.05 14 1 -0.09 -0.01 -0.07 0.25 0.01 0.05 0.34 0.03 0.05 15 1 0.04 0.01 -0.45 0.13 -0.09 0.13 0.22 -0.12 0.16 16 1 -0.15 -0.38 0.28 0.25 -0.06 0.02 -0.08 -0.04 -0.02 13 14 15 AG AG AU Frequencies -- 1049.9747 1094.9895 1112.1207 Red. masses -- 2.8599 1.6633 1.2408 Frc consts -- 1.8577 1.1750 0.9042 IR Inten -- 0.0000 0.0000 152.9912 Raman Activ -- 14.4141 9.4601 0.0000 Depolar (P) -- 0.5896 0.2226 0.0000 Depolar (U) -- 0.7418 0.3641 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 0.08 -0.09 -0.01 0.01 0.16 0.00 0.00 0.00 2 6 -0.25 -0.08 0.09 0.01 -0.01 -0.16 0.00 0.00 0.00 3 6 0.04 -0.04 0.02 -0.01 -0.01 0.04 0.00 0.00 -0.01 4 6 0.05 0.02 0.02 -0.02 0.03 0.05 -0.03 0.00 0.10 5 6 -0.05 -0.02 -0.02 0.02 -0.03 -0.05 -0.03 0.00 0.10 6 6 -0.04 0.04 -0.02 0.01 0.01 -0.04 0.00 0.00 -0.01 7 1 0.16 0.07 -0.31 -0.21 0.01 -0.13 -0.02 0.00 0.00 8 1 -0.42 0.19 0.05 -0.12 0.26 -0.21 0.00 -0.01 0.01 9 1 0.21 -0.05 0.11 0.16 -0.01 0.08 0.05 0.00 -0.22 10 1 0.06 0.00 -0.01 0.04 -0.12 -0.43 0.10 0.01 -0.31 11 1 -0.06 0.00 0.01 -0.04 0.12 0.43 0.10 0.01 -0.31 12 1 -0.21 0.05 -0.11 -0.16 0.01 -0.08 0.05 0.00 -0.22 13 1 -0.11 -0.02 -0.02 -0.20 -0.02 0.05 0.15 0.00 -0.56 14 1 0.11 0.02 0.02 0.20 0.02 -0.05 0.15 0.00 -0.56 15 1 -0.16 -0.07 0.31 0.21 -0.01 0.13 -0.02 0.00 0.00 16 1 0.42 -0.19 -0.05 0.12 -0.26 0.21 0.00 -0.01 0.01 16 17 18 AG AU AG Frequencies -- 1113.6834 1160.2071 1175.0217 Red. masses -- 1.2587 1.1754 1.3865 Frc consts -- 0.9198 0.9322 1.1279 IR Inten -- 0.0000 1.9390 0.0000 Raman Activ -- 4.5717 0.0000 18.1932 Depolar (P) -- 0.5603 0.0000 0.6278 Depolar (U) -- 0.7182 0.0000 0.7713 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 -0.02 0.01 -0.01 -0.01 0.00 -0.05 2 6 0.00 0.00 -0.05 -0.02 0.01 -0.01 0.01 0.00 0.05 3 6 0.00 -0.01 0.02 0.03 -0.03 -0.05 0.03 0.01 -0.10 4 6 0.03 0.01 -0.09 -0.03 0.03 0.04 -0.02 0.00 0.05 5 6 -0.03 -0.01 0.09 -0.03 0.03 0.04 0.02 0.00 -0.05 6 6 0.00 0.01 -0.02 0.03 -0.03 -0.05 -0.03 -0.01 0.10 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 1 -0.02 -0.01 0.28 0.07 -0.03 0.48 -0.20 0.01 0.54 10 1 -0.07 -0.03 0.18 0.00 -0.13 -0.35 0.10 0.01 -0.34 11 1 0.07 0.03 -0.18 0.00 -0.13 -0.35 -0.10 -0.01 0.34 12 1 0.02 0.01 -0.28 0.07 -0.03 0.48 0.20 -0.01 -0.54 13 1 0.12 -0.01 -0.58 0.15 0.02 0.15 0.05 0.00 -0.08 14 1 -0.12 0.01 0.58 0.15 0.02 0.15 -0.05 0.00 0.08 15 1 0.07 0.00 0.02 0.16 -0.01 -0.06 -0.02 -0.01 -0.05 16 1 0.04 -0.09 0.07 -0.19 0.05 0.04 -0.02 0.06 -0.07 19 20 21 AU AG AU Frequencies -- 1177.2417 1305.5572 1377.3987 Red. masses -- 1.2544 1.9287 1.3247 Frc consts -- 1.0242 1.9369 1.4808 IR Inten -- 9.6477 0.0000 1.8054 Raman Activ -- 0.0000 4.8400 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 0.03 -0.02 0.01 -0.01 0.14 0.02 0.02 -0.06 -0.03 2 6 0.03 -0.02 0.01 0.01 -0.14 -0.02 0.02 -0.06 -0.03 3 6 -0.01 0.05 -0.06 -0.06 0.11 -0.02 -0.05 0.06 0.02 4 6 0.02 -0.05 0.03 0.06 -0.05 0.02 0.04 -0.02 0.01 5 6 0.02 -0.05 0.03 -0.06 0.05 -0.02 0.04 -0.02 0.01 6 6 -0.01 0.05 -0.06 0.06 -0.11 0.02 -0.05 0.06 0.02 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 1 -0.38 0.04 0.25 -0.30 0.11 -0.08 -0.08 0.06 -0.08 10 1 0.20 0.20 -0.15 0.21 0.26 0.05 0.13 0.15 0.02 11 1 0.20 0.20 -0.15 -0.21 -0.26 -0.05 0.13 0.15 0.02 12 1 -0.38 0.04 0.25 0.30 -0.11 0.08 -0.08 0.06 -0.08 13 1 -0.28 -0.03 0.01 0.27 0.04 0.07 -0.10 -0.01 -0.01 14 1 -0.28 -0.03 0.01 -0.27 -0.04 -0.07 -0.10 -0.01 -0.01 15 1 -0.24 0.01 0.10 0.16 -0.13 0.27 0.40 -0.09 0.02 16 1 0.16 -0.02 -0.03 -0.02 -0.16 0.13 -0.48 0.12 0.08 22 23 24 AU AG AU Frequencies -- 1429.6148 1443.3417 1469.5541 Red. masses -- 1.2821 1.1094 1.2539 Frc consts -- 1.5438 1.3617 1.5954 IR Inten -- 0.3769 0.0000 1.1970 Raman Activ -- 0.0000 75.1213 0.0000 Depolar (P) -- 0.0000 0.5871 0.0000 Depolar (U) -- 0.0000 0.7398 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.01 -0.05 0.02 0.02 0.03 0.02 0.01 -0.01 2 6 0.08 0.01 -0.05 -0.02 -0.02 -0.03 0.02 0.01 -0.01 3 6 0.02 -0.04 0.04 0.02 0.01 -0.01 0.00 0.06 0.01 4 6 -0.01 0.03 -0.01 -0.03 -0.03 -0.01 -0.03 -0.08 -0.01 5 6 -0.01 0.03 -0.01 0.03 0.03 0.01 -0.03 -0.08 -0.01 6 6 0.02 -0.04 0.04 -0.02 -0.01 0.01 0.00 0.06 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 1 -0.14 -0.04 -0.07 0.26 0.02 0.10 0.56 0.08 0.15 10 1 -0.05 -0.08 -0.05 -0.05 -0.06 -0.01 -0.01 -0.03 -0.01 11 1 -0.05 -0.08 -0.05 0.05 0.06 0.01 -0.01 -0.03 -0.01 12 1 -0.14 -0.04 -0.07 -0.26 -0.02 -0.10 0.56 0.08 0.15 13 1 0.07 0.02 0.05 0.14 0.04 0.04 -0.30 -0.08 -0.08 14 1 0.07 0.02 0.05 -0.14 -0.04 -0.04 -0.30 -0.08 -0.08 15 1 -0.47 0.07 0.14 -0.37 0.02 0.17 -0.17 0.04 0.02 16 1 -0.42 0.03 0.12 -0.43 -0.01 0.20 -0.09 0.02 0.03 25 26 27 AG AG AG Frequencies -- 1471.1395 1497.4289 1613.7773 Red. masses -- 1.2667 1.3058 1.1759 Frc consts -- 1.6152 1.7251 1.8042 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 13.4098 9.9806 42.5056 Depolar (P) -- 0.2656 0.5644 0.4638 Depolar (U) -- 0.4197 0.7216 0.6337 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.02 -0.11 0.03 0.02 0.02 0.01 -0.01 2 6 -0.02 -0.03 -0.02 0.11 -0.03 -0.02 -0.02 -0.01 0.01 3 6 0.02 -0.07 0.00 0.01 0.00 0.02 0.08 0.02 0.02 4 6 0.01 0.07 0.00 -0.01 0.00 0.00 0.01 0.02 0.00 5 6 -0.01 -0.07 0.00 0.01 0.00 0.00 -0.01 -0.02 0.00 6 6 -0.02 0.07 0.00 -0.01 0.00 -0.02 -0.08 -0.02 -0.02 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 -0.01 0.16 -0.05 0.14 -0.04 9 1 -0.52 -0.08 -0.14 -0.04 0.00 0.00 -0.18 0.02 -0.06 10 1 -0.03 -0.03 -0.01 -0.03 -0.06 -0.03 -0.22 -0.42 -0.07 11 1 0.03 0.03 0.01 0.03 0.06 0.03 0.22 0.42 0.07 12 1 0.52 0.08 0.14 0.04 0.00 0.00 0.18 -0.02 0.06 13 1 -0.26 -0.07 -0.07 0.05 0.00 -0.02 0.40 -0.01 0.12 14 1 0.26 0.07 0.07 -0.05 0.00 0.02 -0.40 0.01 -0.12 15 1 -0.18 -0.01 0.11 -0.48 0.04 0.23 0.06 -0.02 -0.14 16 1 -0.24 -0.01 0.12 0.41 0.01 -0.16 0.05 -0.14 0.04 28 29 30 AU AG AU Frequencies -- 1617.2200 1647.0034 1656.1182 Red. masses -- 1.1808 1.0890 1.0989 Frc consts -- 1.8195 1.7405 1.7758 IR Inten -- 2.6970 0.0000 12.6637 Raman Activ -- 0.0000 22.3102 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 -0.02 -0.01 0.01 -0.03 0.03 -0.04 0.02 -0.04 0.05 2 6 -0.02 -0.01 0.01 0.03 -0.03 0.04 0.02 -0.04 0.05 3 6 0.08 0.02 0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 4 6 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 6 0.08 0.02 0.02 0.02 0.00 0.00 -0.01 0.00 0.00 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 1 -0.20 0.02 -0.06 0.04 0.00 0.00 0.02 0.00 -0.01 10 1 -0.22 -0.43 -0.06 0.05 0.10 0.02 0.03 0.07 0.01 11 1 -0.22 -0.43 -0.06 -0.05 -0.10 -0.02 0.03 0.07 0.01 12 1 -0.20 0.02 -0.06 -0.04 0.00 0.00 0.02 0.00 -0.01 13 1 -0.41 0.02 -0.12 -0.10 0.01 -0.02 0.07 0.00 0.01 14 1 -0.41 0.02 -0.12 0.10 -0.01 0.02 0.07 0.00 0.01 15 1 0.08 -0.02 -0.09 -0.21 -0.03 -0.44 -0.17 -0.04 -0.46 16 1 -0.03 0.10 -0.04 0.02 -0.46 0.15 -0.01 0.47 -0.15 31 32 33 AG AU AG Frequencies -- 1855.4966 1858.0090 3199.1992 Red. masses -- 3.9995 4.0469 1.0573 Frc consts -- 8.1128 8.2314 6.3756 IR Inten -- 0.0000 16.8755 0.0000 Raman Activ -- 55.9683 0.0000 141.3998 Depolar (P) -- 0.1643 0.0000 0.1430 Depolar (U) -- 0.2823 0.0000 0.2502 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.01 0.04 0.01 0.01 0.01 -0.02 0.04 2 6 -0.03 -0.01 -0.01 0.04 0.01 0.01 -0.01 0.02 -0.04 3 6 0.24 0.10 0.07 -0.24 -0.10 -0.07 0.00 0.00 0.00 4 6 -0.21 -0.12 -0.06 0.21 0.12 0.06 0.00 0.00 0.00 5 6 0.21 0.12 0.06 0.21 0.12 0.06 0.00 0.00 0.00 6 6 -0.24 -0.10 -0.07 -0.24 -0.10 -0.07 0.00 0.00 0.00 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 0.49 9 1 -0.24 0.13 -0.07 0.25 -0.13 0.07 0.00 -0.01 0.00 10 1 -0.02 0.34 -0.01 0.02 -0.34 0.01 0.00 0.00 0.00 11 1 0.02 -0.34 0.01 0.02 -0.34 0.01 0.00 0.00 0.00 12 1 0.24 -0.13 0.07 0.25 -0.13 0.07 0.00 0.01 0.00 13 1 -0.32 0.17 -0.09 -0.32 0.17 -0.09 0.00 -0.01 0.00 14 1 0.32 -0.17 0.09 -0.32 0.17 -0.09 0.00 0.01 0.00 15 1 0.10 -0.01 0.02 -0.12 0.02 0.00 -0.04 -0.42 0.01 16 1 0.11 -0.04 -0.01 0.08 -0.04 0.01 -0.18 -0.20 -0.49 34 35 36 AU AG AU Frequencies -- 3206.4670 3229.3797 3253.5944 Red. masses -- 1.0579 1.1027 1.1048 Frc consts -- 6.4086 6.7757 6.8907 IR Inten -- 48.1558 0.0000 24.0026 Raman Activ -- 0.0000 111.5853 0.0000 Depolar (P) -- 0.0000 0.7455 0.0000 Depolar (U) -- 0.0000 0.8542 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.04 -0.01 -0.06 -0.03 -0.02 -0.06 -0.03 2 6 0.01 -0.02 0.04 0.01 0.06 0.03 -0.02 -0.06 -0.03 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 7 1 0.05 0.46 -0.02 0.05 0.56 -0.04 0.05 0.51 -0.04 8 1 -0.16 -0.19 -0.47 -0.13 -0.14 -0.37 0.14 0.15 0.40 9 1 0.00 -0.02 0.00 0.00 0.07 0.00 0.00 -0.15 0.00 10 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.01 -0.01 11 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 -0.01 12 1 0.00 -0.02 0.00 0.00 -0.07 0.00 0.00 -0.15 0.00 13 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 14 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 15 1 0.05 0.46 -0.02 -0.05 -0.56 0.04 0.05 0.51 -0.04 16 1 -0.16 -0.19 -0.47 0.13 0.14 0.37 0.14 0.15 0.40 37 38 39 AG AU AU Frequencies -- 3302.9208 3304.1777 3315.8275 Red. masses -- 1.0706 1.0695 1.0847 Frc consts -- 6.8813 6.8792 7.0265 IR Inten -- 0.0000 41.5470 12.1583 Raman Activ -- 48.7499 0.0000 0.0000 Depolar (P) -- 0.6412 0.0000 0.0000 Depolar (U) -- 0.7814 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 3 6 0.00 -0.04 0.00 0.00 0.04 0.00 -0.01 -0.04 0.00 4 6 -0.03 -0.01 -0.01 0.03 0.01 0.01 0.03 0.03 0.01 5 6 0.03 0.01 0.01 0.03 0.01 0.01 0.03 0.03 0.01 6 6 0.00 0.04 0.00 0.00 0.04 0.00 -0.01 -0.04 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 1 -0.01 0.54 0.00 0.01 -0.50 0.00 -0.01 0.45 0.00 10 1 0.29 -0.16 0.08 -0.31 0.17 -0.09 -0.23 0.13 -0.06 11 1 -0.29 0.16 -0.08 -0.31 0.17 -0.09 -0.23 0.13 -0.06 12 1 0.01 -0.54 0.00 0.01 -0.50 0.00 -0.01 0.45 0.00 13 1 0.00 -0.29 0.00 0.00 -0.31 0.00 0.00 -0.47 0.00 14 1 0.00 0.29 0.00 0.00 -0.31 0.00 0.00 -0.47 0.00 15 1 0.00 0.05 0.00 -0.01 -0.11 0.01 0.01 0.05 0.00 16 1 -0.01 -0.01 -0.03 -0.02 -0.02 -0.06 0.02 0.01 0.04 40 41 42 AG AG AU Frequencies -- 3315.8332 3385.4714 3385.5215 Red. masses -- 1.0834 1.1139 1.1139 Frc consts -- 7.0182 7.5220 7.5222 IR Inten -- 0.0000 0.0000 45.2846 Raman Activ -- 253.4368 153.8405 0.0000 Depolar (P) -- 0.1523 0.5926 0.0000 Depolar (U) -- 0.2643 0.7442 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.04 0.00 0.00 0.01 0.00 0.00 0.01 0.00 4 6 -0.03 -0.03 -0.01 -0.04 0.06 -0.01 -0.04 0.06 -0.01 5 6 0.03 0.03 0.01 0.04 -0.06 0.01 -0.04 0.06 -0.01 6 6 -0.01 -0.04 0.00 0.00 -0.01 0.00 0.00 0.01 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 1 0.01 -0.43 0.00 0.00 -0.12 0.00 0.00 -0.12 0.00 10 1 0.24 -0.14 0.07 0.47 -0.25 0.13 0.47 -0.25 0.13 11 1 -0.24 0.14 -0.07 -0.47 0.25 -0.13 0.47 -0.25 0.13 12 1 -0.01 0.43 0.00 0.00 0.12 0.00 0.00 -0.12 0.00 13 1 0.00 -0.48 0.00 0.01 0.43 0.00 -0.02 -0.43 0.00 14 1 0.00 0.48 0.00 -0.01 -0.43 0.00 -0.02 -0.43 0.00 15 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 16 1 0.01 0.01 0.03 0.00 0.00 0.01 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 0.001 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 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 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 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 -- 113.517881323.130821340.02633 X 0.99998 0.00414 0.00570 Y -0.00387 0.99886 -0.04764 Z -0.00589 0.04762 0.99885 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.76300 0.06546 0.06464 Rotational constants (GHZ): 15.89830 1.36399 1.34680 Zero-point vibrational energy 401691.3 (Joules/Mol) 96.00653 (Kcal/Mol) Vibrational temperatures: 103.05 123.27 167.52 358.17 541.65 (Kelvin) 639.88 727.26 981.60 1071.57 1229.28 1403.62 1478.94 1510.68 1575.44 1600.09 1602.34 1669.28 1690.59 1693.79 1878.40 1981.77 2056.89 2076.64 2114.36 2116.64 2154.46 2321.86 2326.82 2369.67 2382.78 2669.64 2673.26 4602.93 4613.39 4646.35 4681.19 4752.16 4753.97 4770.73 4770.74 4870.93 4871.00 Zero-point correction= 0.152996 (Hartree/Particle) Thermal correction to Energy= 0.152996 Thermal correction to Enthalpy= 0.152996 Thermal correction to Gibbs Free Energy= 0.152996 Sum of electronic and zero-point Energies= -231.539539 Sum of electronic and thermal Energies= -231.539539 Sum of electronic and thermal Enthalpies= -231.539539 Sum of electronic and thermal Free Energies= -231.539539 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 96.007 5.962 -34.268 Electronic 0.000 0.000 0.000 Translational 0.000 2.981 -23.494 Rotational 0.000 2.981 -10.773 Vibrational 96.007 0.000 0.000 Q Log10(Q) Ln(Q) Total Bot -Inf -Inf Total V=0 -9.226205 -21.244123 Vib (Bot) -Inf -Inf Vib (V=0) 0.000000 0.000000 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.602158D-06 -6.220290 -14.322746 Rotational 0.986471D-03 -3.005916 -6.921377 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000094684 0.000082842 -0.000060128 2 6 -0.000094684 -0.000082842 0.000060128 3 6 0.000037442 0.000047278 0.000091103 4 6 0.000002129 -0.000032475 -0.000085494 5 6 -0.000002129 0.000032475 0.000085494 6 6 -0.000037442 -0.000047278 -0.000091103 7 1 0.000002511 0.000000419 0.000006338 8 1 -0.000023016 0.000019891 -0.000044495 9 1 -0.000006006 0.000006201 -0.000004104 10 1 0.000011160 0.000005923 0.000011681 11 1 -0.000011160 -0.000005923 -0.000011681 12 1 0.000006006 -0.000006201 0.000004104 13 1 0.000010046 0.000008041 -0.000036791 14 1 -0.000010046 -0.000008041 0.000036791 15 1 -0.000002511 -0.000000419 -0.000006338 16 1 0.000023016 -0.000019891 0.000044495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094684 RMS 0.000043112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000109893 RMS 0.000021760 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 0.05119 0.05214 Eigenvalues --- 0.05224 0.05267 0.05358 0.08887 0.09235 Eigenvalues --- 0.12185 0.12766 0.12841 0.13669 0.14035 Eigenvalues --- 0.15070 0.15758 0.16511 0.18825 0.20200 Eigenvalues --- 0.20306 0.24608 0.28967 0.32245 0.33777 Eigenvalues --- 0.36423 0.36698 0.37406 0.37627 0.38871 Eigenvalues --- 0.38890 0.39513 0.39524 0.39955 0.39963 Eigenvalues --- 0.74208 0.74245 Angle between quadratic step and forces= 57.33 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00027478 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 1.87D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93506 -0.00011 0.00000 -0.00049 -0.00049 2.93457 R2 2.85127 0.00003 0.00000 0.00012 0.00012 2.85138 R3 2.04987 0.00000 0.00000 0.00003 0.00003 2.04990 R4 2.05129 0.00004 0.00000 0.00011 0.00011 2.05140 R5 2.85127 0.00003 0.00000 0.00012 0.00012 2.85138 R6 2.05129 0.00004 0.00000 0.00011 0.00011 2.05140 R7 2.04987 0.00000 0.00000 0.00003 0.00003 2.04990 R8 2.48721 -0.00002 0.00000 -0.00005 -0.00005 2.48716 R9 2.03512 -0.00001 0.00000 -0.00001 -0.00001 2.03511 R10 2.02837 0.00001 0.00000 0.00002 0.00002 2.02839 R11 2.03081 -0.00001 0.00000 -0.00001 -0.00001 2.03080 R12 2.48721 -0.00002 0.00000 -0.00005 -0.00005 2.48716 R13 2.02837 0.00001 0.00000 0.00002 0.00002 2.02839 R14 2.03081 -0.00001 0.00000 -0.00001 -0.00001 2.03080 R15 2.03512 -0.00001 0.00000 -0.00001 -0.00001 2.03511 A1 1.94330 -0.00001 0.00000 0.00008 0.00008 1.94337 A2 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A3 1.89073 0.00001 0.00000 0.00019 0.00019 1.89091 A4 1.91948 0.00000 0.00000 -0.00013 -0.00013 1.91934 A5 1.91932 0.00002 0.00000 0.00013 0.00013 1.91944 A6 1.88025 -0.00001 0.00000 -0.00026 -0.00026 1.87999 A7 1.94330 -0.00001 0.00000 0.00008 0.00008 1.94337 A8 1.89073 0.00001 0.00000 0.00019 0.00019 1.89091 A9 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A10 1.91932 0.00002 0.00000 0.00013 0.00013 1.91944 A11 1.91948 0.00000 0.00000 -0.00013 -0.00013 1.91934 A12 1.88025 -0.00001 0.00000 -0.00026 -0.00026 1.87999 A13 2.17820 0.00003 0.00000 0.00014 0.00014 2.17834 A14 2.01607 -0.00002 0.00000 -0.00013 -0.00013 2.01594 A15 2.08876 -0.00001 0.00000 0.00000 0.00000 2.08876 A16 2.12690 0.00002 0.00000 0.00009 0.00009 2.12699 A17 2.12624 -0.00001 0.00000 -0.00002 -0.00002 2.12622 A18 2.03004 -0.00001 0.00000 -0.00007 -0.00007 2.02997 A19 2.12690 0.00002 0.00000 0.00009 0.00009 2.12699 A20 2.12624 -0.00001 0.00000 -0.00002 -0.00002 2.12622 A21 2.03004 -0.00001 0.00000 -0.00007 -0.00007 2.02997 A22 2.17820 0.00003 0.00000 0.00014 0.00014 2.17834 A23 2.01607 -0.00002 0.00000 -0.00013 -0.00013 2.01594 A24 2.08876 -0.00001 0.00000 0.00000 0.00000 2.08876 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.02896 0.00002 0.00000 0.00032 0.00032 -1.02863 D3 1.01627 0.00001 0.00000 0.00012 0.00012 1.01639 D4 -1.01627 -0.00001 0.00000 -0.00012 -0.00012 -1.01639 D5 1.09636 0.00001 0.00000 0.00021 0.00021 1.09657 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.02896 -0.00002 0.00000 -0.00032 -0.00032 1.02863 D8 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 -1.09636 -0.00001 0.00000 -0.00021 -0.00021 -1.09657 D10 2.00060 0.00000 0.00000 0.00062 0.00062 2.00123 D11 -1.12232 -0.00001 0.00000 0.00006 0.00007 -1.12225 D12 -0.11889 0.00001 0.00000 0.00067 0.00067 -0.11823 D13 3.04137 0.00000 0.00000 0.00011 0.00011 3.04148 D14 -2.18676 0.00001 0.00000 0.00099 0.00099 -2.18577 D15 0.97350 0.00000 0.00000 0.00043 0.00043 0.97393 D16 -2.00060 0.00000 0.00000 -0.00062 -0.00062 -2.00123 D17 1.12232 0.00001 0.00000 -0.00006 -0.00007 1.12225 D18 2.18676 -0.00001 0.00000 -0.00099 -0.00099 2.18577 D19 -0.97350 0.00000 0.00000 -0.00043 -0.00043 -0.97393 D20 0.11889 -0.00001 0.00000 -0.00067 -0.00067 0.11823 D21 -3.04137 0.00000 0.00000 -0.00011 -0.00011 -3.04148 D22 3.12569 0.00000 0.00000 0.00021 0.00021 3.12590 D23 -0.02015 0.00004 0.00000 0.00106 0.00106 -0.01909 D24 0.00349 -0.00001 0.00000 -0.00037 -0.00037 0.00313 D25 3.14084 0.00003 0.00000 0.00048 0.00048 3.14132 D26 -3.12569 0.00000 0.00000 -0.00021 -0.00021 -3.12590 D27 -0.00349 0.00001 0.00000 0.00037 0.00037 -0.00313 D28 0.02015 -0.00004 0.00000 -0.00106 -0.00106 0.01909 D29 -3.14084 -0.00003 0.00000 -0.00048 -0.00048 -3.14132 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000743 0.001800 YES RMS Displacement 0.000275 0.001200 YES Predicted change in Energy=-1.377560D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5532 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.5088 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0847 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0855 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5088 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0855 -DE/DX = 0.0 ! ! R7 R(2,15) 1.0847 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3162 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0769 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0734 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0747 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3162 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0734 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0747 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0769 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.3427 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.4042 -DE/DX = 0.0 ! ! A3 A(2,1,16) 108.3307 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.9779 -DE/DX = 0.0 ! ! A5 A(6,1,16) 109.9689 -DE/DX = 0.0 ! ! A6 A(7,1,16) 107.7302 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.3427 -DE/DX = 0.0 ! ! A8 A(1,2,8) 108.3307 -DE/DX = 0.0 ! ! A9 A(1,2,15) 109.4042 -DE/DX = 0.0 ! ! A10 A(3,2,8) 109.9689 -DE/DX = 0.0 ! ! A11 A(3,2,15) 109.9779 -DE/DX = 0.0 ! ! A12 A(8,2,15) 107.7302 -DE/DX = 0.0 ! ! A13 A(2,3,4) 124.8019 -DE/DX = 0.0 ! ! A14 A(2,3,9) 115.5122 -DE/DX = 0.0 ! ! A15 A(4,3,9) 119.6774 -DE/DX = 0.0 ! ! A16 A(3,4,10) 121.8623 -DE/DX = 0.0 ! ! A17 A(3,4,14) 121.8246 -DE/DX = 0.0 ! ! A18 A(10,4,14) 116.3127 -DE/DX = 0.0 ! ! A19 A(6,5,11) 121.8623 -DE/DX = 0.0 ! ! A20 A(6,5,13) 121.8246 -DE/DX = 0.0 ! ! A21 A(11,5,13) 116.3127 -DE/DX = 0.0 ! ! A22 A(1,6,5) 124.8019 -DE/DX = 0.0 ! ! A23 A(1,6,12) 115.5122 -DE/DX = 0.0 ! ! A24 A(5,6,12) 119.6774 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -58.9549 -DE/DX = 0.0 ! ! D3 D(6,1,2,15) 58.2282 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -58.2282 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) 62.8169 -DE/DX = 0.0 ! ! D6 D(7,1,2,15) 180.0 -DE/DX = 0.0 ! ! D7 D(16,1,2,3) 58.9549 -DE/DX = 0.0 ! ! D8 D(16,1,2,8) -180.0 -DE/DX = 0.0 ! ! D9 D(16,1,2,15) -62.8169 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 114.6261 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) -64.3042 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) -6.8121 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) 174.2577 -DE/DX = 0.0 ! ! D14 D(16,1,6,5) -125.2922 -DE/DX = 0.0 ! ! D15 D(16,1,6,12) 55.7775 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -114.6261 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) 64.3042 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) 125.2922 -DE/DX = 0.0 ! ! D19 D(8,2,3,9) -55.7775 -DE/DX = 0.0 ! ! D20 D(15,2,3,4) 6.8121 -DE/DX = 0.0 ! ! D21 D(15,2,3,9) -174.2577 -DE/DX = 0.0 ! ! D22 D(2,3,4,10) 179.0888 -DE/DX = 0.0 ! ! D23 D(2,3,4,14) -1.1544 -DE/DX = 0.0 ! ! D24 D(9,3,4,10) 0.2 -DE/DX = 0.0 ! ! D25 D(9,3,4,14) 179.9568 -DE/DX = 0.0 ! ! D26 D(11,5,6,1) -179.0888 -DE/DX = 0.0 ! ! D27 D(11,5,6,12) -0.2 -DE/DX = 0.0 ! ! D28 D(13,5,6,1) 1.1544 -DE/DX = 0.0 ! ! D29 D(13,5,6,12) -179.9568 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP66|Freq|RHF|3-21G|C6H10|LL4310|29-Nov-2012|0||#N Geom =AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Title Card Re quired||0,1|C,-0.54392,-0.169428,0.527757|C,0.54392,0.169428,-0.527757 0435|C,1.870168,-0.454291,-0.169159|C,2.956062,0.219074,0.146646|C,-2. 956062,-0.219074,-0.1466460435|C,-1.870168,0.454291,0.1691589565|H,-0. 649299,-1.246365,0.603716|H,0.209849,-0.198908,-1.492656|H,1.890325,-1 .531032,-0.164872|H,3.87267,-0.274326,0.408369|H,-3.87267,0.274326,-0. 4083690435|H,-1.890325,1.531032,0.1648719565|H,-2.974818,-1.293553,-0. 152921|H,2.974818,1.293553,0.1529209565|H,0.649299,1.246365,-0.6037160 435|H,-0.209849,0.198908,1.4926559565||Version=EM64W-G09RevC.01|State= 1-AG|HF=-231.6925352|RMSD=3.776e-010|RMSF=4.311e-005|ZeroPoint=0.15299 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File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 29 15:13:46 2012.