Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6412. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 20-Mar-2014 ****************************************** %rwf=semi.rwf %nosave %chk=H:\Physicial computational\Da\More H atoms\semi.chk Default route: MaxDisk=10GB ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-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 -1.65165 -0.40541 0. C -1.65109 -1.80287 0.00001 H -1.064 0.11875 -0.77071 H -1.06243 -2.32667 -0.77015 C -4.36286 -0.41363 0.03459 H -4.90788 0.13593 0.81653 H -4.20773 0.13668 -0.90471 C -4.36225 -1.79655 0.03447 H -4.90677 -2.3467 0.81636 H -4.20688 -2.34656 -0.90496 C -2.52333 0.30974 0.79893 H -2.81763 -0.05735 1.79408 H -2.6351 1.39366 0.65686 C -2.52232 -2.51861 0.79893 H -2.63347 -3.60259 0.65683 H -2.8168 -2.15181 1.79414 Add virtual bond connecting atoms C11 and C5 Dist= 4.00D+00. Add virtual bond connecting atoms C14 and C8 Dist= 4.00D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3975 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1018 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.3819 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.1018 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.3819 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.1002 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0996 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.3829 calculate D2E/DX2 analytically ! ! R9 R(5,11) 2.1193 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.1002 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0996 calculate D2E/DX2 analytically ! ! R12 R(8,14) 2.1192 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.1008 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0989 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0989 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.1008 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.392 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 121.1827 calculate D2E/DX2 analytically ! ! A3 A(3,1,11) 119.6459 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 118.3983 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 121.1781 calculate D2E/DX2 analytically ! ! A6 A(4,2,14) 119.6507 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 115.2773 calculate D2E/DX2 analytically ! ! A8 A(6,5,8) 119.9846 calculate D2E/DX2 analytically ! ! A9 A(6,5,11) 90.1816 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 120.0208 calculate D2E/DX2 analytically ! ! A11 A(7,5,11) 90.8489 calculate D2E/DX2 analytically ! ! A12 A(8,5,11) 109.9364 calculate D2E/DX2 analytically ! ! A13 A(5,8,9) 119.9843 calculate D2E/DX2 analytically ! ! A14 A(5,8,10) 120.0208 calculate D2E/DX2 analytically ! ! A15 A(5,8,14) 109.942 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 115.2736 calculate D2E/DX2 analytically ! ! A17 A(9,8,14) 90.1699 calculate D2E/DX2 analytically ! ! A18 A(10,8,14) 90.8637 calculate D2E/DX2 analytically ! ! A19 A(1,11,5) 99.3443 calculate D2E/DX2 analytically ! ! A20 A(1,11,12) 121.2484 calculate D2E/DX2 analytically ! ! A21 A(1,11,13) 119.9925 calculate D2E/DX2 analytically ! ! A22 A(5,11,12) 88.8629 calculate D2E/DX2 analytically ! ! A23 A(5,11,13) 101.6399 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 114.748 calculate D2E/DX2 analytically ! ! A25 A(2,14,8) 99.3436 calculate D2E/DX2 analytically ! ! A26 A(2,14,15) 119.9957 calculate D2E/DX2 analytically ! ! A27 A(2,14,16) 121.2498 calculate D2E/DX2 analytically ! ! A28 A(8,14,15) 101.6325 calculate D2E/DX2 analytically ! ! A29 A(8,14,16) 88.8726 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.7427 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.0473 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,14) -169.8461 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,4) 169.8984 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,14) 0.005 calculate D2E/DX2 analytically ! ! D5 D(2,1,11,5) -59.7676 calculate D2E/DX2 analytically ! ! D6 D(2,1,11,12) 34.6095 calculate D2E/DX2 analytically ! ! D7 D(2,1,11,13) -169.1009 calculate D2E/DX2 analytically ! ! D8 D(3,1,11,5) 109.9582 calculate D2E/DX2 analytically ! ! D9 D(3,1,11,12) -155.6647 calculate D2E/DX2 analytically ! ! D10 D(3,1,11,13) 0.6249 calculate D2E/DX2 analytically ! ! D11 D(1,2,14,8) 59.7635 calculate D2E/DX2 analytically ! ! D12 D(1,2,14,15) 169.0885 calculate D2E/DX2 analytically ! ! D13 D(1,2,14,16) -34.6251 calculate D2E/DX2 analytically ! ! D14 D(4,2,14,8) -110.0053 calculate D2E/DX2 analytically ! ! D15 D(4,2,14,15) -0.6803 calculate D2E/DX2 analytically ! ! D16 D(4,2,14,16) 155.6062 calculate D2E/DX2 analytically ! ! D17 D(6,5,8,9) -0.0027 calculate D2E/DX2 analytically ! ! D18 D(6,5,8,10) 154.5105 calculate D2E/DX2 analytically ! ! D19 D(6,5,8,14) -102.3001 calculate D2E/DX2 analytically ! ! D20 D(7,5,8,9) -154.5272 calculate D2E/DX2 analytically ! ! D21 D(7,5,8,10) -0.014 calculate D2E/DX2 analytically ! ! D22 D(7,5,8,14) 103.1754 calculate D2E/DX2 analytically ! ! D23 D(11,5,8,9) 102.3058 calculate D2E/DX2 analytically ! ! D24 D(11,5,8,10) -103.181 calculate D2E/DX2 analytically ! ! D25 D(11,5,8,14) 0.0084 calculate D2E/DX2 analytically ! ! D26 D(6,5,11,1) 174.0269 calculate D2E/DX2 analytically ! ! D27 D(6,5,11,12) 52.5227 calculate D2E/DX2 analytically ! ! D28 D(6,5,11,13) -62.5276 calculate D2E/DX2 analytically ! ! D29 D(7,5,11,1) -70.6897 calculate D2E/DX2 analytically ! ! D30 D(7,5,11,12) 167.806 calculate D2E/DX2 analytically ! ! D31 D(7,5,11,13) 52.7557 calculate D2E/DX2 analytically ! ! D32 D(8,5,11,1) 51.8335 calculate D2E/DX2 analytically ! ! D33 D(8,5,11,12) -69.6708 calculate D2E/DX2 analytically ! ! D34 D(8,5,11,13) 175.2789 calculate D2E/DX2 analytically ! ! D35 D(5,8,14,2) -51.8484 calculate D2E/DX2 analytically ! ! D36 D(5,8,14,15) -175.2946 calculate D2E/DX2 analytically ! ! D37 D(5,8,14,16) 69.659 calculate D2E/DX2 analytically ! ! D38 D(9,8,14,2) -174.0377 calculate D2E/DX2 analytically ! ! D39 D(9,8,14,15) 62.5161 calculate D2E/DX2 analytically ! ! D40 D(9,8,14,16) -52.5303 calculate D2E/DX2 analytically ! ! D41 D(10,8,14,2) 70.6827 calculate D2E/DX2 analytically ! ! D42 D(10,8,14,15) -52.7635 calculate D2E/DX2 analytically ! ! D43 D(10,8,14,16) -167.8099 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.651652 -0.405405 0.000000 2 6 0 -1.651094 -1.802871 0.000011 3 1 0 -1.064001 0.118754 -0.770711 4 1 0 -1.062435 -2.326669 -0.770146 5 6 0 -4.362858 -0.413628 0.034587 6 1 0 -4.907883 0.135926 0.816525 7 1 0 -4.207735 0.136676 -0.904714 8 6 0 -4.362255 -1.796546 0.034474 9 1 0 -4.906769 -2.346700 0.816355 10 1 0 -4.206882 -2.346561 -0.904955 11 6 0 -2.523327 0.309739 0.798933 12 1 0 -2.817635 -0.057352 1.794079 13 1 0 -2.635100 1.393658 0.656863 14 6 0 -2.522317 -2.518609 0.798926 15 1 0 -2.633471 -3.602594 0.656833 16 1 0 -2.816802 -2.151809 1.794135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397466 0.000000 3 H 1.101849 2.152053 0.000000 4 H 2.152105 1.101828 2.445424 0.000000 5 C 2.711439 3.047106 3.437207 3.898732 0.000000 6 H 3.400411 3.877151 4.158731 4.834188 1.100222 7 H 2.765126 3.334184 3.146640 3.997385 1.099629 8 C 3.046938 2.711387 3.898099 3.437624 1.382918 9 H 3.876964 3.400233 4.833643 4.158881 2.154940 10 H 3.334101 2.765251 3.996686 3.147398 2.154831 11 C 1.381862 2.421196 2.151718 3.398067 2.119283 12 H 2.167805 2.761582 3.111976 3.847828 2.368641 13 H 2.152967 3.408448 2.476227 4.283744 2.576559 14 C 2.421151 1.381874 3.397960 2.151763 2.898750 15 H 3.408433 2.153017 4.283637 2.476370 3.680689 16 H 2.761598 2.167836 3.847883 3.111899 2.916774 6 7 8 9 10 6 H 0.000000 7 H 1.858190 0.000000 8 C 2.154939 2.154831 0.000000 9 H 2.482626 3.101271 1.100229 0.000000 10 H 3.101232 2.483237 1.099629 1.858158 0.000000 11 C 2.390947 2.401998 2.898705 3.569001 3.576803 12 H 2.315622 3.041958 2.916652 3.249852 3.802009 13 H 2.602484 2.547883 3.680738 4.379063 4.347299 14 C 3.569004 3.576809 2.119230 2.390704 2.402201 15 H 4.378925 4.347284 2.576399 2.602038 2.548023 16 H 3.249934 3.802058 2.368764 2.315599 3.042259 11 12 13 14 15 11 C 0.000000 12 H 1.100767 0.000000 13 H 1.098889 1.852568 0.000000 14 C 2.828348 2.671204 3.916470 0.000000 15 H 3.916462 3.727732 4.996252 1.098894 0.000000 16 H 2.671287 2.094457 3.727833 1.100775 1.852523 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.254864 0.699173 -0.286649 2 6 0 1.255422 -0.698293 -0.286638 3 1 0 1.842515 1.223331 -1.057360 4 1 0 1.844080 -1.222092 -1.056795 5 6 0 -1.456342 0.690951 -0.252062 6 1 0 -2.001367 1.240505 0.529876 7 1 0 -1.301219 1.241255 -1.191363 8 6 0 -1.455739 -0.691967 -0.252175 9 1 0 -2.000254 -1.242121 0.529706 10 1 0 -1.300367 -1.241982 -1.191604 11 6 0 0.383190 1.414317 0.512284 12 1 0 0.088881 1.047226 1.507430 13 1 0 0.271417 2.498236 0.370214 14 6 0 0.384198 -1.414031 0.512277 15 1 0 0.273044 -2.498016 0.370184 16 1 0 0.089713 -1.047231 1.507486 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3766796 3.8581258 2.4541148 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1995100834 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.111654679828 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.70D-02 Max=1.21D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.43D-03 Max=4.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=7.02D-04 Max=7.13D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.34D-04 Max=1.14D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.36D-05 Max=1.78D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.05D-06 Max=2.72D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.20D-07 Max=5.56D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.04D-07 Max=1.29D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.86D-08 Max=1.66D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.34D-09 Max=1.24D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36476 -1.17080 -1.10550 -0.89140 -0.80927 Alpha occ. eigenvalues -- -0.68408 -0.61838 -0.58400 -0.53128 -0.51041 Alpha occ. eigenvalues -- -0.49730 -0.46891 -0.45568 -0.43860 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32393 Alpha virt. eigenvalues -- 0.02315 0.03377 0.10687 0.15321 0.15511 Alpha virt. eigenvalues -- 0.16104 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20546 0.20735 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165124 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.165126 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.878540 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878523 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.212128 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895389 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.891981 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.212126 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.895399 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.891983 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.169161 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890062 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.897620 0.000000 0.000000 0.000000 14 C 0.000000 4.169149 0.000000 0.000000 15 H 0.000000 0.000000 0.897628 0.000000 16 H 0.000000 0.000000 0.000000 0.890060 Mulliken charges: 1 1 C -0.165124 2 C -0.165126 3 H 0.121460 4 H 0.121477 5 C -0.212128 6 H 0.104611 7 H 0.108019 8 C -0.212126 9 H 0.104601 10 H 0.108017 11 C -0.169161 12 H 0.109938 13 H 0.102380 14 C -0.169149 15 H 0.102372 16 H 0.109940 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043664 2 C -0.043649 5 C 0.000501 8 C 0.000492 11 C 0.043157 14 C 0.043163 APT charges: 1 1 C -0.165124 2 C -0.165126 3 H 0.121460 4 H 0.121477 5 C -0.212128 6 H 0.104611 7 H 0.108019 8 C -0.212126 9 H 0.104601 10 H 0.108017 11 C -0.169161 12 H 0.109938 13 H 0.102380 14 C -0.169149 15 H 0.102372 16 H 0.109940 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.043664 2 C -0.043649 5 C 0.000501 8 C 0.000492 11 C 0.043157 14 C 0.043163 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5458 Y= -0.0004 Z= 0.1267 Tot= 0.5603 N-N= 1.421995100834D+02 E-N=-2.403667212796D+02 KE=-2.140086338780D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 55.352 -0.005 63.269 -7.300 -0.003 28.361 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 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 -0.000009079 0.000003335 -0.000019067 2 6 0.000014261 -0.000001247 0.000041333 3 1 0.000006947 0.000001298 0.000012634 4 1 -0.000018737 -0.000001708 -0.000017493 5 6 0.000015050 -0.000004419 0.000003739 6 1 0.000002524 0.000004687 -0.000001243 7 1 -0.000007694 -0.000013039 -0.000008815 8 6 -0.000004110 -0.000002983 0.000014915 9 1 -0.000006620 -0.000000749 -0.000003741 10 1 0.000007448 0.000013331 -0.000005872 11 6 -0.000001113 0.000013505 -0.000006303 12 1 0.000009082 0.000007508 0.000000858 13 1 -0.000008555 -0.000000617 0.000007741 14 6 -0.000003371 -0.000021947 -0.000014427 15 1 0.000004097 0.000001185 0.000006268 16 1 -0.000000128 0.000001860 -0.000010525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041333 RMS 0.000010974 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016866 RMS 0.000006388 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.09594 0.00173 0.01117 0.01186 0.01221 Eigenvalues --- 0.01774 0.02022 0.02445 0.02949 0.03090 Eigenvalues --- 0.03322 0.03446 0.03589 0.04541 0.04689 Eigenvalues --- 0.04858 0.05282 0.05369 0.05526 0.06489 Eigenvalues --- 0.06679 0.06758 0.08098 0.10014 0.11566 Eigenvalues --- 0.11661 0.13408 0.15902 0.34581 0.34605 Eigenvalues --- 0.34658 0.34680 0.35459 0.36051 0.36505 Eigenvalues --- 0.36918 0.37146 0.37438 0.46856 0.60909 Eigenvalues --- 0.61214 0.72713 Eigenvectors required to have negative eigenvalues: R12 R9 D20 D18 R8 1 0.57801 0.57797 -0.17506 0.17502 -0.15642 D13 D6 D16 D9 R1 1 0.15252 -0.15250 0.14060 -0.14058 0.13471 RFO step: Lambda0=4.909198048D-13 Lambda=-6.98857048D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018355 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64083 0.00002 0.00000 0.00002 0.00002 2.64085 R2 2.08219 0.00000 0.00000 -0.00001 -0.00001 2.08218 R3 2.61134 0.00000 0.00000 0.00000 0.00000 2.61134 R4 2.08215 0.00000 0.00000 0.00003 0.00003 2.08218 R5 2.61136 -0.00001 0.00000 -0.00002 -0.00002 2.61134 R6 2.07912 0.00000 0.00000 -0.00001 -0.00001 2.07911 R7 2.07800 0.00000 0.00000 0.00001 0.00001 2.07801 R8 2.61334 0.00000 0.00000 -0.00001 -0.00001 2.61333 R9 4.00486 0.00000 0.00000 -0.00003 -0.00003 4.00483 R10 2.07913 0.00000 0.00000 -0.00002 -0.00002 2.07911 R11 2.07800 0.00000 0.00000 0.00001 0.00001 2.07801 R12 4.00476 0.00000 0.00000 0.00007 0.00007 4.00483 R13 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 R14 2.07660 0.00000 0.00000 -0.00001 -0.00001 2.07659 R15 2.07661 0.00000 0.00000 -0.00002 -0.00002 2.07659 R16 2.08016 -0.00001 0.00000 -0.00002 -0.00002 2.08015 A1 2.06633 0.00000 0.00000 0.00002 0.00002 2.06635 A2 2.11504 0.00001 0.00000 0.00003 0.00003 2.11507 A3 2.08821 0.00000 0.00000 -0.00001 -0.00001 2.08820 A4 2.06644 -0.00001 0.00000 -0.00009 -0.00009 2.06635 A5 2.11496 0.00001 0.00000 0.00011 0.00011 2.11507 A6 2.08830 -0.00001 0.00000 -0.00010 -0.00010 2.08820 A7 2.01197 0.00000 0.00000 0.00002 0.00002 2.01199 A8 2.09413 0.00001 0.00000 0.00011 0.00011 2.09424 A9 1.57397 -0.00001 0.00000 -0.00009 -0.00009 1.57387 A10 2.09476 -0.00001 0.00000 -0.00020 -0.00020 2.09455 A11 1.58561 0.00000 0.00000 0.00017 0.00017 1.58578 A12 1.91875 0.00001 0.00000 0.00009 0.00009 1.91884 A13 2.09412 0.00001 0.00000 0.00012 0.00012 2.09424 A14 2.09476 -0.00001 0.00000 -0.00020 -0.00020 2.09455 A15 1.91885 0.00001 0.00000 -0.00001 -0.00001 1.91884 A16 2.01190 0.00001 0.00000 0.00009 0.00009 2.01199 A17 1.57376 0.00000 0.00000 0.00011 0.00011 1.57387 A18 1.58587 0.00000 0.00000 -0.00009 -0.00009 1.58578 A19 1.73389 -0.00002 0.00000 -0.00009 -0.00009 1.73379 A20 2.11618 0.00000 0.00000 -0.00003 -0.00003 2.11615 A21 2.09426 0.00001 0.00000 0.00012 0.00012 2.09438 A22 1.55095 0.00001 0.00000 0.00012 0.00012 1.55107 A23 1.77395 0.00001 0.00000 -0.00003 -0.00003 1.77392 A24 2.00273 -0.00001 0.00000 -0.00008 -0.00008 2.00265 A25 1.73387 -0.00001 0.00000 -0.00008 -0.00008 1.73379 A26 2.09432 0.00001 0.00000 0.00006 0.00006 2.09438 A27 2.11621 0.00000 0.00000 -0.00006 -0.00006 2.11615 A28 1.77382 0.00001 0.00000 0.00010 0.00010 1.77392 A29 1.55112 0.00000 0.00000 -0.00005 -0.00005 1.55107 A30 2.00264 0.00000 0.00000 0.00001 0.00001 2.00265 D1 0.00083 -0.00001 0.00000 -0.00083 -0.00083 0.00000 D2 -2.96437 0.00000 0.00000 -0.00029 -0.00029 -2.96467 D3 2.96529 -0.00001 0.00000 -0.00062 -0.00062 2.96467 D4 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D5 -1.04314 0.00000 0.00000 0.00006 0.00006 -1.04308 D6 0.60405 0.00000 0.00000 0.00014 0.00014 0.60419 D7 -2.95137 0.00001 0.00000 0.00011 0.00011 -2.95126 D8 1.91913 0.00001 0.00000 0.00027 0.00027 1.91940 D9 -2.71686 0.00001 0.00000 0.00035 0.00035 -2.71651 D10 0.01091 0.00001 0.00000 0.00032 0.00032 0.01123 D11 1.04307 -0.00001 0.00000 0.00001 0.00001 1.04308 D12 2.95115 0.00000 0.00000 0.00010 0.00010 2.95126 D13 -0.60432 0.00000 0.00000 0.00013 0.00013 -0.60419 D14 -1.91995 0.00001 0.00000 0.00055 0.00055 -1.91940 D15 -0.01187 0.00001 0.00000 0.00064 0.00064 -0.01123 D16 2.71584 0.00001 0.00000 0.00067 0.00067 2.71651 D17 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D18 2.69672 0.00000 0.00000 0.00008 0.00008 2.69679 D19 -1.78547 0.00000 0.00000 -0.00015 -0.00015 -1.78562 D20 -2.69701 0.00001 0.00000 0.00021 0.00021 -2.69679 D21 -0.00024 0.00001 0.00000 0.00024 0.00024 0.00000 D22 1.80075 0.00000 0.00000 0.00002 0.00002 1.80077 D23 1.78557 0.00000 0.00000 0.00005 0.00005 1.78562 D24 -1.80085 0.00000 0.00000 0.00008 0.00008 -1.80077 D25 0.00015 0.00000 0.00000 -0.00015 -0.00015 0.00000 D26 3.03734 0.00000 0.00000 0.00018 0.00018 3.03753 D27 0.91669 0.00000 0.00000 0.00020 0.00020 0.91690 D28 -1.09131 0.00000 0.00000 0.00027 0.00027 -1.09105 D29 -1.23377 0.00000 0.00000 0.00021 0.00021 -1.23356 D30 2.92877 0.00000 0.00000 0.00023 0.00023 2.92900 D31 0.92076 0.00001 0.00000 0.00029 0.00029 0.92105 D32 0.90467 -0.00001 0.00000 0.00008 0.00008 0.90475 D33 -1.21598 0.00000 0.00000 0.00010 0.00010 -1.21588 D34 3.05919 0.00000 0.00000 0.00016 0.00016 3.05936 D35 -0.90492 0.00001 0.00000 0.00018 0.00018 -0.90475 D36 -3.05947 0.00001 0.00000 0.00011 0.00011 -3.05936 D37 1.21578 0.00001 0.00000 0.00010 0.00010 1.21588 D38 -3.03753 0.00000 0.00000 0.00000 0.00000 -3.03753 D39 1.09111 0.00000 0.00000 -0.00006 -0.00006 1.09105 D40 -0.91683 0.00000 0.00000 -0.00007 -0.00007 -0.91690 D41 1.23365 0.00000 0.00000 -0.00009 -0.00009 1.23356 D42 -0.92090 -0.00001 0.00000 -0.00015 -0.00015 -0.92105 D43 -2.92884 -0.00001 0.00000 -0.00016 -0.00016 -2.92900 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000960 0.001800 YES RMS Displacement 0.000184 0.001200 YES Predicted change in Energy=-3.494261D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3975 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1018 -DE/DX = 0.0 ! ! R3 R(1,11) 1.3819 -DE/DX = 0.0 ! ! R4 R(2,4) 1.1018 -DE/DX = 0.0 ! ! R5 R(2,14) 1.3819 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1002 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0996 -DE/DX = 0.0 ! ! R8 R(5,8) 1.3829 -DE/DX = 0.0 ! ! R9 R(5,11) 2.1193 -DE/DX = 0.0 ! ! R10 R(8,9) 1.1002 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0996 -DE/DX = 0.0 ! ! R12 R(8,14) 2.1192 -DE/DX = 0.0 ! ! R13 R(11,12) 1.1008 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0989 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0989 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1008 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.392 -DE/DX = 0.0 ! ! A2 A(2,1,11) 121.1827 -DE/DX = 0.0 ! ! A3 A(3,1,11) 119.6459 -DE/DX = 0.0 ! ! A4 A(1,2,4) 118.3983 -DE/DX = 0.0 ! ! A5 A(1,2,14) 121.1781 -DE/DX = 0.0 ! ! A6 A(4,2,14) 119.6507 -DE/DX = 0.0 ! ! A7 A(6,5,7) 115.2773 -DE/DX = 0.0 ! ! A8 A(6,5,8) 119.9846 -DE/DX = 0.0 ! ! A9 A(6,5,11) 90.1816 -DE/DX = 0.0 ! ! A10 A(7,5,8) 120.0208 -DE/DX = 0.0 ! ! A11 A(7,5,11) 90.8489 -DE/DX = 0.0 ! ! A12 A(8,5,11) 109.9364 -DE/DX = 0.0 ! ! A13 A(5,8,9) 119.9843 -DE/DX = 0.0 ! ! A14 A(5,8,10) 120.0208 -DE/DX = 0.0 ! ! A15 A(5,8,14) 109.942 -DE/DX = 0.0 ! ! A16 A(9,8,10) 115.2736 -DE/DX = 0.0 ! ! A17 A(9,8,14) 90.1699 -DE/DX = 0.0 ! ! A18 A(10,8,14) 90.8637 -DE/DX = 0.0 ! ! A19 A(1,11,5) 99.3443 -DE/DX = 0.0 ! ! A20 A(1,11,12) 121.2484 -DE/DX = 0.0 ! ! A21 A(1,11,13) 119.9925 -DE/DX = 0.0 ! ! A22 A(5,11,12) 88.8629 -DE/DX = 0.0 ! ! A23 A(5,11,13) 101.6399 -DE/DX = 0.0 ! ! A24 A(12,11,13) 114.748 -DE/DX = 0.0 ! ! A25 A(2,14,8) 99.3436 -DE/DX = 0.0 ! ! A26 A(2,14,15) 119.9957 -DE/DX = 0.0 ! ! A27 A(2,14,16) 121.2498 -DE/DX = 0.0 ! ! A28 A(8,14,15) 101.6325 -DE/DX = 0.0 ! ! A29 A(8,14,16) 88.8726 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.7427 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0473 -DE/DX = 0.0 ! ! D2 D(3,1,2,14) -169.8461 -DE/DX = 0.0 ! ! D3 D(11,1,2,4) 169.8984 -DE/DX = 0.0 ! ! D4 D(11,1,2,14) 0.005 -DE/DX = 0.0 ! ! D5 D(2,1,11,5) -59.7676 -DE/DX = 0.0 ! ! D6 D(2,1,11,12) 34.6095 -DE/DX = 0.0 ! ! D7 D(2,1,11,13) -169.1009 -DE/DX = 0.0 ! ! D8 D(3,1,11,5) 109.9582 -DE/DX = 0.0 ! ! D9 D(3,1,11,12) -155.6647 -DE/DX = 0.0 ! ! D10 D(3,1,11,13) 0.6249 -DE/DX = 0.0 ! ! D11 D(1,2,14,8) 59.7635 -DE/DX = 0.0 ! ! D12 D(1,2,14,15) 169.0885 -DE/DX = 0.0 ! ! D13 D(1,2,14,16) -34.6251 -DE/DX = 0.0 ! ! D14 D(4,2,14,8) -110.0053 -DE/DX = 0.0 ! ! D15 D(4,2,14,15) -0.6803 -DE/DX = 0.0 ! ! D16 D(4,2,14,16) 155.6062 -DE/DX = 0.0 ! ! D17 D(6,5,8,9) -0.0027 -DE/DX = 0.0 ! ! D18 D(6,5,8,10) 154.5105 -DE/DX = 0.0 ! ! D19 D(6,5,8,14) -102.3001 -DE/DX = 0.0 ! ! D20 D(7,5,8,9) -154.5272 -DE/DX = 0.0 ! ! D21 D(7,5,8,10) -0.014 -DE/DX = 0.0 ! ! D22 D(7,5,8,14) 103.1754 -DE/DX = 0.0 ! ! D23 D(11,5,8,9) 102.3058 -DE/DX = 0.0 ! ! D24 D(11,5,8,10) -103.181 -DE/DX = 0.0 ! ! D25 D(11,5,8,14) 0.0084 -DE/DX = 0.0 ! ! D26 D(6,5,11,1) 174.0269 -DE/DX = 0.0 ! ! D27 D(6,5,11,12) 52.5227 -DE/DX = 0.0 ! ! D28 D(6,5,11,13) -62.5276 -DE/DX = 0.0 ! ! D29 D(7,5,11,1) -70.6897 -DE/DX = 0.0 ! ! D30 D(7,5,11,12) 167.806 -DE/DX = 0.0 ! ! D31 D(7,5,11,13) 52.7557 -DE/DX = 0.0 ! ! D32 D(8,5,11,1) 51.8335 -DE/DX = 0.0 ! ! D33 D(8,5,11,12) -69.6708 -DE/DX = 0.0 ! ! D34 D(8,5,11,13) 175.2789 -DE/DX = 0.0 ! ! D35 D(5,8,14,2) -51.8484 -DE/DX = 0.0 ! ! D36 D(5,8,14,15) -175.2946 -DE/DX = 0.0 ! ! D37 D(5,8,14,16) 69.659 -DE/DX = 0.0 ! ! D38 D(9,8,14,2) -174.0377 -DE/DX = 0.0 ! ! D39 D(9,8,14,15) 62.5161 -DE/DX = 0.0 ! ! D40 D(9,8,14,16) -52.5303 -DE/DX = 0.0 ! ! D41 D(10,8,14,2) 70.6827 -DE/DX = 0.0 ! ! D42 D(10,8,14,15) -52.7635 -DE/DX = 0.0 ! ! D43 D(10,8,14,16) -167.8099 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.651652 -0.405405 0.000000 2 6 0 -1.651094 -1.802871 0.000011 3 1 0 -1.064001 0.118754 -0.770711 4 1 0 -1.062435 -2.326669 -0.770146 5 6 0 -4.362858 -0.413628 0.034587 6 1 0 -4.907883 0.135926 0.816525 7 1 0 -4.207735 0.136676 -0.904714 8 6 0 -4.362255 -1.796546 0.034474 9 1 0 -4.906769 -2.346700 0.816355 10 1 0 -4.206882 -2.346561 -0.904955 11 6 0 -2.523327 0.309739 0.798933 12 1 0 -2.817635 -0.057352 1.794079 13 1 0 -2.635100 1.393658 0.656863 14 6 0 -2.522317 -2.518609 0.798926 15 1 0 -2.633471 -3.602594 0.656833 16 1 0 -2.816802 -2.151809 1.794135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397466 0.000000 3 H 1.101849 2.152053 0.000000 4 H 2.152105 1.101828 2.445424 0.000000 5 C 2.711439 3.047106 3.437207 3.898732 0.000000 6 H 3.400411 3.877151 4.158731 4.834188 1.100222 7 H 2.765126 3.334184 3.146640 3.997385 1.099629 8 C 3.046938 2.711387 3.898099 3.437624 1.382918 9 H 3.876964 3.400233 4.833643 4.158881 2.154940 10 H 3.334101 2.765251 3.996686 3.147398 2.154831 11 C 1.381862 2.421196 2.151718 3.398067 2.119283 12 H 2.167805 2.761582 3.111976 3.847828 2.368641 13 H 2.152967 3.408448 2.476227 4.283744 2.576559 14 C 2.421151 1.381874 3.397960 2.151763 2.898750 15 H 3.408433 2.153017 4.283637 2.476370 3.680689 16 H 2.761598 2.167836 3.847883 3.111899 2.916774 6 7 8 9 10 6 H 0.000000 7 H 1.858190 0.000000 8 C 2.154939 2.154831 0.000000 9 H 2.482626 3.101271 1.100229 0.000000 10 H 3.101232 2.483237 1.099629 1.858158 0.000000 11 C 2.390947 2.401998 2.898705 3.569001 3.576803 12 H 2.315622 3.041958 2.916652 3.249852 3.802009 13 H 2.602484 2.547883 3.680738 4.379063 4.347299 14 C 3.569004 3.576809 2.119230 2.390704 2.402201 15 H 4.378925 4.347284 2.576399 2.602038 2.548023 16 H 3.249934 3.802058 2.368764 2.315599 3.042259 11 12 13 14 15 11 C 0.000000 12 H 1.100767 0.000000 13 H 1.098889 1.852568 0.000000 14 C 2.828348 2.671204 3.916470 0.000000 15 H 3.916462 3.727732 4.996252 1.098894 0.000000 16 H 2.671287 2.094457 3.727833 1.100775 1.852523 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.254864 0.699173 -0.286649 2 6 0 1.255422 -0.698293 -0.286638 3 1 0 1.842515 1.223331 -1.057360 4 1 0 1.844080 -1.222092 -1.056795 5 6 0 -1.456342 0.690951 -0.252062 6 1 0 -2.001367 1.240505 0.529876 7 1 0 -1.301219 1.241255 -1.191363 8 6 0 -1.455739 -0.691967 -0.252175 9 1 0 -2.000254 -1.242121 0.529706 10 1 0 -1.300367 -1.241982 -1.191604 11 6 0 0.383190 1.414317 0.512284 12 1 0 0.088881 1.047226 1.507430 13 1 0 0.271417 2.498236 0.370214 14 6 0 0.384198 -1.414031 0.512277 15 1 0 0.273044 -2.498016 0.370184 16 1 0 0.089713 -1.047231 1.507486 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3766796 3.8581258 2.4541148 1|1| IMPERIAL COLLEGE-CHWS-LAP66|FTS|RAM1|ZDO|C6H10|KWL11|20-Mar-2014| 0||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity||Title Card Re quired||0,1|C,-1.65165176,-0.4054054,0.|C,-1.65109376,-1.8028714,0.000 011|H,-1.06400076,0.1187536,-0.770711|H,-1.06243476,-2.3266694,-0.7701 46|C,-4.36285776,-0.4136284,0.034587|H,-4.90788276,0.1359256,0.816525| H,-4.20773476,0.1366756,-0.904714|C,-4.36225476,-1.7965464,0.034474|H, -4.90676876,-2.3467004,0.816355|H,-4.20688176,-2.3465614,-0.904955|C,- 2.52332676,0.3097386,0.798933|H,-2.81763476,-0.0573524,1.794079|H,-2.6 3509976,1.3936576,0.656863|C,-2.52231676,-2.5186094,0.798926|H,-2.6334 7076,-3.6025944,0.656833|H,-2.81680176,-2.1518094,1.794135||Version=EM 64W-G09RevD.01|State=1-A|HF=0.1116547|RMSD=6.577e-009|RMSF=1.097e-005| Dipole=-0.2147489,-0.0001391,0.0498456|Polar=0.,0.,0.,0.,0.,0.|PG=C01 [X(C6H10)]||@ 0EVERYBODY IS IGNORANT, ONLY ON DIFFERENT SUBJECTS. 0 WILL ROGERS Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 20 16:57:53 2014. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Physicial computational\Da\More H atoms\semi.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.65165176,-0.4054054,0. C,0,-1.65109376,-1.8028714,0.000011 H,0,-1.06400076,0.1187536,-0.770711 H,0,-1.06243476,-2.3266694,-0.770146 C,0,-4.36285776,-0.4136284,0.034587 H,0,-4.90788276,0.1359256,0.816525 H,0,-4.20773476,0.1366756,-0.904714 C,0,-4.36225476,-1.7965464,0.034474 H,0,-4.90676876,-2.3467004,0.816355 H,0,-4.20688176,-2.3465614,-0.904955 C,0,-2.52332676,0.3097386,0.798933 H,0,-2.81763476,-0.0573524,1.794079 H,0,-2.63509976,1.3936576,0.656863 C,0,-2.52231676,-2.5186094,0.798926 H,0,-2.63347076,-3.6025944,0.656833 H,0,-2.81680176,-2.1518094,1.794135 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3975 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1018 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.3819 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.1018 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.3819 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.1002 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0996 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.3829 calculate D2E/DX2 analytically ! ! R9 R(5,11) 2.1193 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.1002 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0996 calculate D2E/DX2 analytically ! ! R12 R(8,14) 2.1192 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.1008 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0989 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0989 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.1008 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.392 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 121.1827 calculate D2E/DX2 analytically ! ! A3 A(3,1,11) 119.6459 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 118.3983 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 121.1781 calculate D2E/DX2 analytically ! ! A6 A(4,2,14) 119.6507 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 115.2773 calculate D2E/DX2 analytically ! ! A8 A(6,5,8) 119.9846 calculate D2E/DX2 analytically ! ! A9 A(6,5,11) 90.1816 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 120.0208 calculate D2E/DX2 analytically ! ! A11 A(7,5,11) 90.8489 calculate D2E/DX2 analytically ! ! A12 A(8,5,11) 109.9364 calculate D2E/DX2 analytically ! ! A13 A(5,8,9) 119.9843 calculate D2E/DX2 analytically ! ! A14 A(5,8,10) 120.0208 calculate D2E/DX2 analytically ! ! A15 A(5,8,14) 109.942 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 115.2736 calculate D2E/DX2 analytically ! ! A17 A(9,8,14) 90.1699 calculate D2E/DX2 analytically ! ! A18 A(10,8,14) 90.8637 calculate D2E/DX2 analytically ! ! A19 A(1,11,5) 99.3443 calculate D2E/DX2 analytically ! ! A20 A(1,11,12) 121.2484 calculate D2E/DX2 analytically ! ! A21 A(1,11,13) 119.9925 calculate D2E/DX2 analytically ! ! A22 A(5,11,12) 88.8629 calculate D2E/DX2 analytically ! ! A23 A(5,11,13) 101.6399 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 114.748 calculate D2E/DX2 analytically ! ! A25 A(2,14,8) 99.3436 calculate D2E/DX2 analytically ! ! A26 A(2,14,15) 119.9957 calculate D2E/DX2 analytically ! ! A27 A(2,14,16) 121.2498 calculate D2E/DX2 analytically ! ! A28 A(8,14,15) 101.6325 calculate D2E/DX2 analytically ! ! A29 A(8,14,16) 88.8726 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.7427 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.0473 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,14) -169.8461 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,4) 169.8984 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,14) 0.005 calculate D2E/DX2 analytically ! ! D5 D(2,1,11,5) -59.7676 calculate D2E/DX2 analytically ! ! D6 D(2,1,11,12) 34.6095 calculate D2E/DX2 analytically ! ! D7 D(2,1,11,13) -169.1009 calculate D2E/DX2 analytically ! ! D8 D(3,1,11,5) 109.9582 calculate D2E/DX2 analytically ! ! D9 D(3,1,11,12) -155.6647 calculate D2E/DX2 analytically ! ! D10 D(3,1,11,13) 0.6249 calculate D2E/DX2 analytically ! ! D11 D(1,2,14,8) 59.7635 calculate D2E/DX2 analytically ! ! D12 D(1,2,14,15) 169.0885 calculate D2E/DX2 analytically ! ! D13 D(1,2,14,16) -34.6251 calculate D2E/DX2 analytically ! ! D14 D(4,2,14,8) -110.0053 calculate D2E/DX2 analytically ! ! D15 D(4,2,14,15) -0.6803 calculate D2E/DX2 analytically ! ! D16 D(4,2,14,16) 155.6062 calculate D2E/DX2 analytically ! ! D17 D(6,5,8,9) -0.0027 calculate D2E/DX2 analytically ! ! D18 D(6,5,8,10) 154.5105 calculate D2E/DX2 analytically ! ! D19 D(6,5,8,14) -102.3001 calculate D2E/DX2 analytically ! ! D20 D(7,5,8,9) -154.5272 calculate D2E/DX2 analytically ! ! D21 D(7,5,8,10) -0.014 calculate D2E/DX2 analytically ! ! D22 D(7,5,8,14) 103.1754 calculate D2E/DX2 analytically ! ! D23 D(11,5,8,9) 102.3058 calculate D2E/DX2 analytically ! ! D24 D(11,5,8,10) -103.181 calculate D2E/DX2 analytically ! ! D25 D(11,5,8,14) 0.0084 calculate D2E/DX2 analytically ! ! D26 D(6,5,11,1) 174.0269 calculate D2E/DX2 analytically ! ! D27 D(6,5,11,12) 52.5227 calculate D2E/DX2 analytically ! ! D28 D(6,5,11,13) -62.5276 calculate D2E/DX2 analytically ! ! D29 D(7,5,11,1) -70.6897 calculate D2E/DX2 analytically ! ! D30 D(7,5,11,12) 167.806 calculate D2E/DX2 analytically ! ! D31 D(7,5,11,13) 52.7557 calculate D2E/DX2 analytically ! ! D32 D(8,5,11,1) 51.8335 calculate D2E/DX2 analytically ! ! D33 D(8,5,11,12) -69.6708 calculate D2E/DX2 analytically ! ! D34 D(8,5,11,13) 175.2789 calculate D2E/DX2 analytically ! ! D35 D(5,8,14,2) -51.8484 calculate D2E/DX2 analytically ! ! D36 D(5,8,14,15) -175.2946 calculate D2E/DX2 analytically ! ! D37 D(5,8,14,16) 69.659 calculate D2E/DX2 analytically ! ! D38 D(9,8,14,2) -174.0377 calculate D2E/DX2 analytically ! ! D39 D(9,8,14,15) 62.5161 calculate D2E/DX2 analytically ! ! D40 D(9,8,14,16) -52.5303 calculate D2E/DX2 analytically ! ! D41 D(10,8,14,2) 70.6827 calculate D2E/DX2 analytically ! ! D42 D(10,8,14,15) -52.7635 calculate D2E/DX2 analytically ! ! D43 D(10,8,14,16) -167.8099 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.651652 -0.405405 0.000000 2 6 0 -1.651094 -1.802871 0.000011 3 1 0 -1.064001 0.118754 -0.770711 4 1 0 -1.062435 -2.326669 -0.770146 5 6 0 -4.362858 -0.413628 0.034587 6 1 0 -4.907883 0.135926 0.816525 7 1 0 -4.207735 0.136676 -0.904714 8 6 0 -4.362255 -1.796546 0.034474 9 1 0 -4.906769 -2.346700 0.816355 10 1 0 -4.206882 -2.346561 -0.904955 11 6 0 -2.523327 0.309739 0.798933 12 1 0 -2.817635 -0.057352 1.794079 13 1 0 -2.635100 1.393658 0.656863 14 6 0 -2.522317 -2.518609 0.798926 15 1 0 -2.633471 -3.602594 0.656833 16 1 0 -2.816802 -2.151809 1.794135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397466 0.000000 3 H 1.101849 2.152053 0.000000 4 H 2.152105 1.101828 2.445424 0.000000 5 C 2.711439 3.047106 3.437207 3.898732 0.000000 6 H 3.400411 3.877151 4.158731 4.834188 1.100222 7 H 2.765126 3.334184 3.146640 3.997385 1.099629 8 C 3.046938 2.711387 3.898099 3.437624 1.382918 9 H 3.876964 3.400233 4.833643 4.158881 2.154940 10 H 3.334101 2.765251 3.996686 3.147398 2.154831 11 C 1.381862 2.421196 2.151718 3.398067 2.119283 12 H 2.167805 2.761582 3.111976 3.847828 2.368641 13 H 2.152967 3.408448 2.476227 4.283744 2.576559 14 C 2.421151 1.381874 3.397960 2.151763 2.898750 15 H 3.408433 2.153017 4.283637 2.476370 3.680689 16 H 2.761598 2.167836 3.847883 3.111899 2.916774 6 7 8 9 10 6 H 0.000000 7 H 1.858190 0.000000 8 C 2.154939 2.154831 0.000000 9 H 2.482626 3.101271 1.100229 0.000000 10 H 3.101232 2.483237 1.099629 1.858158 0.000000 11 C 2.390947 2.401998 2.898705 3.569001 3.576803 12 H 2.315622 3.041958 2.916652 3.249852 3.802009 13 H 2.602484 2.547883 3.680738 4.379063 4.347299 14 C 3.569004 3.576809 2.119230 2.390704 2.402201 15 H 4.378925 4.347284 2.576399 2.602038 2.548023 16 H 3.249934 3.802058 2.368764 2.315599 3.042259 11 12 13 14 15 11 C 0.000000 12 H 1.100767 0.000000 13 H 1.098889 1.852568 0.000000 14 C 2.828348 2.671204 3.916470 0.000000 15 H 3.916462 3.727732 4.996252 1.098894 0.000000 16 H 2.671287 2.094457 3.727833 1.100775 1.852523 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.254864 0.699173 -0.286649 2 6 0 1.255422 -0.698293 -0.286638 3 1 0 1.842515 1.223331 -1.057360 4 1 0 1.844080 -1.222092 -1.056795 5 6 0 -1.456342 0.690951 -0.252062 6 1 0 -2.001367 1.240505 0.529876 7 1 0 -1.301219 1.241255 -1.191363 8 6 0 -1.455739 -0.691967 -0.252175 9 1 0 -2.000254 -1.242121 0.529706 10 1 0 -1.300367 -1.241982 -1.191604 11 6 0 0.383190 1.414317 0.512284 12 1 0 0.088881 1.047226 1.507430 13 1 0 0.271417 2.498236 0.370214 14 6 0 0.384198 -1.414031 0.512277 15 1 0 0.273044 -2.498016 0.370184 16 1 0 0.089713 -1.047231 1.507486 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3766796 3.8581258 2.4541148 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1995100834 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Physicial computational\Da\More H atoms\semi.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.111654679829 A.U. after 2 cycles NFock= 1 Conv=0.56D-09 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.77D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=7.61D-04 Max=8.27D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.16D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.29D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=2.95D-08 Max=2.13D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=5.26D-09 Max=3.89D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.72 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36476 -1.17080 -1.10550 -0.89140 -0.80927 Alpha occ. eigenvalues -- -0.68408 -0.61838 -0.58400 -0.53128 -0.51041 Alpha occ. eigenvalues -- -0.49730 -0.46891 -0.45568 -0.43860 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32393 Alpha virt. eigenvalues -- 0.02315 0.03377 0.10687 0.15321 0.15511 Alpha virt. eigenvalues -- 0.16104 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20546 0.20735 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165124 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.165126 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.878540 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878523 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.212128 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895389 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.891981 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.212126 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.895399 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.891983 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.169161 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890062 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.897620 0.000000 0.000000 0.000000 14 C 0.000000 4.169149 0.000000 0.000000 15 H 0.000000 0.000000 0.897628 0.000000 16 H 0.000000 0.000000 0.000000 0.890060 Mulliken charges: 1 1 C -0.165124 2 C -0.165126 3 H 0.121460 4 H 0.121477 5 C -0.212128 6 H 0.104611 7 H 0.108019 8 C -0.212126 9 H 0.104601 10 H 0.108017 11 C -0.169161 12 H 0.109938 13 H 0.102380 14 C -0.169149 15 H 0.102372 16 H 0.109940 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043664 2 C -0.043649 5 C 0.000501 8 C 0.000492 11 C 0.043157 14 C 0.043163 APT charges: 1 1 C -0.168943 2 C -0.168913 3 H 0.101526 4 H 0.101558 5 C -0.129074 6 H 0.064608 7 H 0.052458 8 C -0.129057 9 H 0.064592 10 H 0.052449 11 C -0.032858 12 H 0.044902 13 H 0.067328 14 C -0.032833 15 H 0.067313 16 H 0.044904 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.067417 2 C -0.067355 5 C -0.012007 8 C -0.012016 11 C 0.079373 14 C 0.079383 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5458 Y= -0.0004 Z= 0.1267 Tot= 0.5603 N-N= 1.421995100834D+02 E-N=-2.403667212846D+02 KE=-2.140086338698D+01 Exact polarizability: 66.768 -0.005 74.361 -8.392 -0.004 41.024 Approx polarizability: 55.352 -0.005 63.269 -7.300 -0.003 28.361 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -956.2577 -2.2995 -0.0536 -0.0107 -0.0031 2.0658 Low frequencies --- 2.8134 147.2677 246.6299 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3282391 1.4048917 1.2377259 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -956.2577 147.2677 246.6299 Red. masses -- 6.2255 1.9527 4.8562 Frc consts -- 3.3541 0.0250 0.1740 IR Inten -- 5.6206 0.2691 0.3405 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.09 -0.04 0.00 -0.02 -0.05 -0.12 -0.08 -0.05 2 6 0.03 0.09 -0.04 0.00 -0.02 0.05 0.12 -0.08 0.05 3 1 0.12 0.05 0.13 -0.02 -0.08 -0.11 -0.22 -0.03 -0.09 4 1 0.12 -0.05 0.13 0.02 -0.08 0.11 0.22 -0.03 0.09 5 6 0.29 0.13 0.12 -0.06 -0.02 0.17 -0.03 0.23 0.03 6 1 -0.21 -0.06 -0.09 -0.02 -0.26 0.37 -0.14 0.15 0.03 7 1 -0.22 -0.06 -0.09 -0.21 0.23 0.29 -0.20 0.27 0.02 8 6 0.29 -0.13 0.12 0.06 -0.02 -0.17 0.03 0.23 -0.03 9 1 -0.21 0.06 -0.09 0.02 -0.26 -0.37 0.14 0.15 -0.03 10 1 -0.22 0.06 -0.09 0.21 0.23 -0.29 0.19 0.27 -0.02 11 6 -0.31 -0.09 -0.08 0.05 0.04 -0.06 -0.25 -0.16 -0.09 12 1 0.27 0.08 0.16 0.11 0.12 -0.02 -0.07 -0.14 -0.02 13 1 -0.08 -0.05 -0.05 0.04 0.03 -0.14 -0.25 -0.15 -0.06 14 6 -0.31 0.09 -0.08 -0.05 0.04 0.06 0.25 -0.16 0.09 15 1 -0.08 0.05 -0.05 -0.04 0.03 0.14 0.25 -0.15 0.06 16 1 0.27 -0.08 0.16 -0.11 0.12 0.02 0.07 -0.14 0.02 4 5 6 A A A Frequencies -- 272.3888 389.7208 422.1266 Red. masses -- 2.8229 2.8259 2.0649 Frc consts -- 0.1234 0.2529 0.2168 IR Inten -- 0.4646 0.0433 2.4959 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 0.08 -0.10 0.00 0.06 0.11 -0.03 0.12 2 6 0.17 0.00 0.08 -0.10 0.00 0.06 -0.11 -0.03 -0.12 3 1 0.38 -0.02 0.23 -0.11 -0.12 -0.04 0.39 0.01 0.35 4 1 0.38 0.02 0.23 -0.11 0.12 -0.04 -0.39 0.00 -0.35 5 6 -0.13 0.00 0.07 0.09 0.00 0.02 -0.12 0.02 -0.02 6 1 -0.03 -0.01 0.14 0.07 -0.01 0.01 -0.17 -0.04 -0.02 7 1 -0.25 0.00 0.06 0.05 -0.01 0.00 -0.20 0.05 -0.02 8 6 -0.13 0.00 0.07 0.09 0.00 0.02 0.12 0.02 0.02 9 1 -0.03 0.01 0.14 0.07 0.01 0.01 0.17 -0.04 0.02 10 1 -0.25 0.00 0.06 0.05 0.01 0.00 0.20 0.05 0.02 11 6 -0.03 0.03 -0.16 0.01 0.24 -0.05 -0.04 0.00 -0.05 12 1 -0.12 0.12 -0.14 -0.01 0.47 0.02 -0.28 0.02 -0.12 13 1 -0.05 0.01 -0.29 0.08 0.21 -0.33 0.09 0.01 -0.07 14 6 -0.03 -0.03 -0.16 0.01 -0.24 -0.05 0.04 0.00 0.05 15 1 -0.05 -0.01 -0.29 0.08 -0.21 -0.33 -0.09 0.01 0.07 16 1 -0.12 -0.12 -0.14 -0.01 -0.47 0.02 0.28 0.02 0.12 7 8 9 A A A Frequencies -- 506.0089 629.6703 685.4404 Red. masses -- 3.5556 2.0823 1.0990 Frc consts -- 0.5364 0.4864 0.3042 IR Inten -- 0.8474 0.5522 1.2949 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 0.09 0.11 0.11 -0.12 0.01 0.00 -0.02 2 6 -0.07 0.02 -0.09 -0.11 0.11 0.12 0.01 0.00 -0.02 3 1 0.25 0.07 0.25 0.24 0.03 -0.06 0.03 0.00 0.00 4 1 -0.25 0.06 -0.25 -0.24 0.03 0.06 0.03 0.00 0.00 5 6 0.26 -0.04 0.11 0.01 0.00 0.01 -0.02 0.00 0.05 6 1 0.24 -0.03 0.11 0.03 -0.01 0.03 -0.38 0.11 -0.29 7 1 0.24 -0.02 0.10 -0.03 0.01 0.00 0.48 -0.11 0.06 8 6 -0.26 -0.04 -0.11 -0.01 0.00 -0.01 -0.02 0.00 0.05 9 1 -0.24 -0.03 -0.11 -0.03 -0.01 -0.03 -0.38 -0.11 -0.29 10 1 -0.24 -0.02 -0.10 0.03 0.01 0.00 0.48 0.11 0.06 11 6 -0.13 0.00 -0.08 0.02 -0.07 -0.07 0.00 0.00 -0.01 12 1 -0.02 0.18 0.02 0.08 -0.48 -0.19 -0.01 0.03 -0.01 13 1 -0.15 -0.01 -0.24 -0.13 -0.05 0.31 0.00 0.00 -0.05 14 6 0.13 0.00 0.08 -0.01 -0.07 0.07 0.00 0.00 -0.01 15 1 0.15 -0.01 0.24 0.13 -0.05 -0.31 0.00 0.00 -0.05 16 1 0.02 0.18 -0.02 -0.08 -0.48 0.19 -0.01 -0.03 -0.01 10 11 12 A A A Frequencies -- 729.5277 816.7885 876.3058 Red. masses -- 1.1437 1.2525 1.0229 Frc consts -- 0.3586 0.4923 0.4628 IR Inten -- 20.2813 0.3659 0.3659 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.04 0.07 0.02 0.02 0.01 0.00 0.00 2 6 -0.05 0.00 -0.04 -0.07 0.02 -0.02 0.01 0.00 0.00 3 1 0.31 0.03 0.26 -0.04 0.01 -0.07 -0.03 0.00 -0.03 4 1 0.31 -0.03 0.26 0.04 0.01 0.07 -0.03 0.00 -0.03 5 6 0.02 0.00 0.02 -0.04 0.01 -0.02 0.01 0.00 -0.02 6 1 0.00 -0.02 0.02 -0.04 0.03 -0.04 -0.23 -0.42 0.13 7 1 -0.01 0.01 0.02 -0.04 -0.02 -0.03 0.09 0.42 0.26 8 6 0.02 0.00 0.02 0.04 0.01 0.02 0.01 0.00 -0.02 9 1 0.00 0.02 0.02 0.04 0.03 0.04 -0.23 0.42 0.13 10 1 -0.01 -0.01 0.02 0.04 -0.02 0.04 0.09 -0.42 0.26 11 6 0.00 0.03 -0.02 0.02 -0.04 0.03 0.00 0.00 0.00 12 1 -0.25 -0.14 -0.15 0.36 0.12 0.18 -0.04 0.01 -0.01 13 1 0.35 0.11 0.30 -0.44 -0.13 -0.30 -0.01 0.00 -0.02 14 6 0.00 -0.03 -0.02 -0.02 -0.04 -0.03 0.00 0.00 0.00 15 1 0.35 -0.11 0.30 0.44 -0.13 0.30 -0.01 0.00 -0.02 16 1 -0.25 0.14 -0.15 -0.36 0.12 -0.18 -0.04 -0.01 -0.01 13 14 15 A A A Frequencies -- 916.2219 923.2494 938.4649 Red. masses -- 1.2152 1.1521 1.0718 Frc consts -- 0.6011 0.5786 0.5561 IR Inten -- 2.2575 29.2357 0.9483 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.02 0.05 -0.01 0.05 0.01 0.00 -0.01 2 6 0.01 0.03 -0.02 0.05 0.01 0.05 -0.01 0.00 0.01 3 1 0.08 0.02 0.06 -0.38 -0.05 -0.32 0.01 -0.02 -0.03 4 1 0.08 -0.02 0.06 -0.38 0.05 -0.32 -0.01 -0.02 0.03 5 6 -0.05 0.04 -0.03 0.00 0.01 0.01 -0.02 0.00 0.05 6 1 -0.29 -0.05 -0.13 -0.08 0.01 -0.05 -0.42 -0.03 -0.22 7 1 -0.27 0.00 -0.09 -0.09 -0.04 -0.03 0.49 0.04 0.14 8 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 0.02 0.00 -0.05 9 1 -0.28 0.05 -0.13 -0.08 -0.01 -0.05 0.42 -0.03 0.22 10 1 -0.27 0.00 -0.09 -0.09 0.04 -0.03 -0.49 0.04 -0.14 11 6 0.03 0.01 0.04 -0.02 -0.01 -0.03 0.00 0.00 -0.01 12 1 0.34 0.20 0.20 -0.25 -0.01 -0.09 -0.06 0.00 -0.02 13 1 0.32 0.05 0.02 0.37 0.05 0.13 -0.01 -0.01 -0.03 14 6 0.03 -0.01 0.04 -0.02 0.01 -0.03 0.00 0.00 0.01 15 1 0.32 -0.05 0.02 0.37 -0.05 0.13 0.01 -0.01 0.03 16 1 0.34 -0.20 0.20 -0.25 0.01 -0.09 0.06 0.00 0.02 16 17 18 A A A Frequencies -- 984.3586 992.5549 1046.4081 Red. masses -- 1.4585 1.2843 1.0831 Frc consts -- 0.8326 0.7454 0.6987 IR Inten -- 4.6367 2.4752 1.3733 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.02 -0.08 0.03 0.03 0.02 -0.01 0.00 0.00 2 6 0.11 -0.02 0.08 0.03 -0.03 0.02 0.01 0.00 0.00 3 1 0.49 0.05 0.42 -0.02 -0.13 -0.12 -0.04 0.02 -0.01 4 1 -0.48 0.04 -0.42 -0.02 0.13 -0.12 0.04 0.02 0.01 5 6 -0.01 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 -0.03 6 1 0.01 0.02 0.00 -0.12 -0.03 -0.06 0.32 0.07 0.17 7 1 0.04 0.00 0.00 -0.07 -0.01 -0.03 0.26 0.12 0.11 8 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.03 9 1 -0.01 0.02 0.00 -0.12 0.03 -0.06 -0.32 0.06 -0.17 10 1 -0.04 0.00 0.00 -0.07 0.01 -0.03 -0.26 0.12 -0.11 11 6 0.02 0.01 0.02 -0.01 0.09 -0.04 0.03 0.00 0.01 12 1 0.17 0.02 0.07 0.29 -0.29 -0.06 -0.36 -0.10 -0.15 13 1 -0.15 -0.02 -0.06 -0.26 0.11 0.42 -0.27 -0.06 -0.16 14 6 -0.02 0.01 -0.02 -0.01 -0.09 -0.04 -0.03 0.00 -0.01 15 1 0.15 -0.02 0.06 -0.26 -0.11 0.42 0.27 -0.06 0.16 16 1 -0.17 0.02 -0.07 0.29 0.29 -0.06 0.36 -0.10 0.15 19 20 21 A A A Frequencies -- 1088.5252 1100.6337 1101.1213 Red. masses -- 1.5749 1.2070 1.3600 Frc consts -- 1.0995 0.8615 0.9715 IR Inten -- 0.1026 35.2436 0.0606 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.08 0.00 -0.01 0.02 -0.02 -0.04 0.02 2 6 0.01 -0.06 -0.08 0.00 0.01 0.02 0.02 -0.04 -0.02 3 1 -0.01 -0.21 -0.02 -0.01 -0.04 -0.01 0.00 -0.14 -0.04 4 1 0.01 -0.21 0.02 -0.01 0.05 -0.01 0.00 -0.14 0.04 5 6 -0.04 -0.01 -0.01 -0.04 0.00 -0.02 0.08 0.01 0.02 6 1 0.12 0.04 0.06 0.32 0.09 0.16 -0.27 -0.10 -0.13 7 1 0.20 0.01 0.04 0.36 0.11 0.11 -0.30 -0.04 -0.07 8 6 0.04 -0.01 0.01 -0.04 0.00 -0.02 -0.08 0.01 -0.02 9 1 -0.12 0.04 -0.06 0.30 -0.09 0.15 0.28 -0.10 0.14 10 1 -0.20 0.01 -0.04 0.34 -0.11 0.11 0.31 -0.04 0.08 11 6 -0.04 0.09 -0.05 -0.06 -0.02 -0.04 0.05 0.06 0.02 12 1 0.37 -0.22 -0.02 0.34 0.05 0.11 -0.23 -0.18 -0.14 13 1 -0.21 0.11 0.36 0.27 0.04 0.12 -0.38 0.00 0.02 14 6 0.04 0.09 0.05 -0.06 0.02 -0.04 -0.05 0.06 -0.02 15 1 0.21 0.11 -0.36 0.26 -0.04 0.12 0.39 0.00 -0.01 16 1 -0.37 -0.22 0.02 0.33 -0.05 0.10 0.25 -0.19 0.15 22 23 24 A A A Frequencies -- 1170.6298 1208.3137 1268.0024 Red. masses -- 1.4780 1.1965 1.1693 Frc consts -- 1.1933 1.0293 1.1077 IR Inten -- 0.0813 0.2403 0.4088 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.05 -0.03 -0.01 -0.04 0.02 2 6 0.00 0.00 0.00 0.05 -0.05 -0.03 0.01 -0.04 -0.02 3 1 -0.01 0.00 0.00 -0.22 0.62 0.16 -0.26 0.56 0.22 4 1 0.01 0.00 0.00 -0.22 -0.62 0.16 0.26 0.56 -0.22 5 6 -0.05 0.00 0.14 -0.01 0.00 0.00 0.01 0.00 0.00 6 1 0.13 0.47 -0.10 0.04 0.01 0.02 -0.05 -0.02 -0.02 7 1 -0.03 -0.45 -0.15 0.03 0.01 0.01 -0.01 0.00 0.00 8 6 0.05 0.00 -0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 9 1 -0.13 0.47 0.10 0.04 -0.01 0.02 0.05 -0.02 0.02 10 1 0.03 -0.45 0.15 0.03 -0.01 0.01 0.01 0.00 0.00 11 6 0.01 0.00 0.00 -0.02 0.05 0.01 0.05 0.00 -0.06 12 1 -0.07 -0.03 -0.03 -0.01 0.10 0.03 0.12 -0.18 -0.10 13 1 -0.01 0.00 -0.02 -0.04 0.06 0.11 0.00 -0.01 -0.05 14 6 -0.01 0.00 0.00 -0.02 -0.05 0.01 -0.05 0.00 0.06 15 1 0.01 0.00 0.02 -0.04 -0.06 0.11 0.00 -0.01 0.05 16 1 0.07 -0.03 0.03 -0.01 -0.10 0.03 -0.12 -0.18 0.10 25 26 27 A A A Frequencies -- 1353.6971 1370.8803 1393.0766 Red. masses -- 1.1964 1.2491 1.1026 Frc consts -- 1.2917 1.3831 1.2607 IR Inten -- 0.0217 0.4082 0.7273 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 -0.04 0.05 0.05 -0.05 -0.03 0.03 0.03 2 6 0.04 -0.02 -0.04 0.05 -0.05 -0.05 0.03 0.03 -0.03 3 1 0.09 -0.13 -0.10 0.14 -0.18 -0.13 0.03 -0.13 -0.03 4 1 0.09 0.13 -0.10 0.14 0.18 -0.13 -0.03 -0.13 0.03 5 6 -0.01 0.06 0.00 -0.01 -0.02 -0.01 0.00 0.03 0.00 6 1 0.08 0.39 -0.16 0.02 -0.25 0.17 -0.02 -0.17 0.12 7 1 -0.07 0.39 0.17 0.11 -0.26 -0.12 0.07 -0.16 -0.09 8 6 -0.01 -0.06 0.00 -0.01 0.02 -0.01 0.00 0.03 0.00 9 1 0.08 -0.39 -0.16 0.02 0.25 0.17 0.02 -0.17 -0.12 10 1 -0.07 -0.39 0.17 0.11 0.26 -0.12 -0.07 -0.16 0.09 11 6 -0.02 0.02 0.04 -0.04 0.00 0.04 -0.02 0.02 0.03 12 1 -0.16 0.19 0.06 -0.15 0.36 0.14 0.13 -0.40 -0.10 13 1 -0.10 0.03 0.11 -0.08 0.04 0.22 0.22 -0.03 -0.40 14 6 -0.02 -0.02 0.04 -0.04 0.00 0.04 0.02 0.02 -0.03 15 1 -0.10 -0.03 0.11 -0.08 -0.04 0.22 -0.22 -0.03 0.40 16 1 -0.16 -0.19 0.06 -0.15 -0.36 0.14 -0.13 -0.40 0.10 28 29 30 A A A Frequencies -- 1395.6137 1484.1217 1540.6173 Red. masses -- 1.1157 1.8383 3.7961 Frc consts -- 1.2803 2.3856 5.3086 IR Inten -- 0.2970 0.9730 3.6788 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 -0.06 -0.07 0.05 0.01 -0.20 -0.01 2 6 0.01 0.01 -0.02 -0.06 0.07 0.05 0.01 0.20 -0.01 3 1 0.02 -0.06 -0.02 -0.09 0.07 0.12 -0.12 0.05 0.06 4 1 -0.02 -0.06 0.02 -0.09 -0.07 0.12 -0.12 -0.05 0.06 5 6 0.01 -0.06 0.00 0.02 -0.05 0.01 -0.06 0.28 -0.02 6 1 0.03 0.36 -0.27 -0.05 0.04 -0.10 0.08 -0.11 0.33 7 1 -0.16 0.37 0.22 -0.08 0.04 0.04 0.28 -0.12 -0.18 8 6 -0.01 -0.06 0.00 0.02 0.05 0.01 -0.06 -0.28 -0.02 9 1 -0.03 0.36 0.27 -0.05 -0.04 -0.10 0.08 0.11 0.33 10 1 0.16 0.37 -0.22 -0.08 -0.04 0.04 0.28 0.12 -0.18 11 6 -0.01 0.01 0.01 0.08 -0.08 -0.11 0.06 0.04 0.01 12 1 0.08 -0.17 -0.04 -0.03 0.42 0.07 -0.19 -0.02 -0.08 13 1 0.10 -0.01 -0.17 -0.20 -0.03 0.43 -0.21 0.00 0.09 14 6 0.01 0.01 -0.01 0.08 0.08 -0.11 0.06 -0.04 0.01 15 1 -0.10 -0.01 0.17 -0.20 0.03 0.43 -0.21 0.00 0.09 16 1 -0.08 -0.17 0.04 -0.03 -0.42 0.07 -0.19 0.02 -0.08 31 32 33 A A A Frequencies -- 1689.6990 1720.4209 3144.6446 Red. masses -- 6.6521 8.8671 1.0978 Frc consts -- 11.1899 15.4633 6.3962 IR Inten -- 3.8895 0.0622 0.0030 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 0.21 0.22 -0.13 0.43 0.12 0.00 0.00 0.00 2 6 0.23 0.21 -0.22 -0.13 -0.43 0.12 0.00 0.00 0.00 3 1 0.05 -0.36 0.01 0.07 0.00 0.01 -0.05 -0.04 0.06 4 1 -0.05 -0.36 -0.01 0.07 0.00 0.01 0.05 -0.04 -0.06 5 6 0.01 0.01 0.01 0.02 0.31 0.01 0.02 0.00 -0.06 6 1 -0.05 -0.02 -0.02 -0.13 -0.03 0.14 -0.25 0.26 0.34 7 1 -0.01 -0.01 -0.01 0.03 -0.03 -0.18 -0.06 -0.24 0.38 8 6 -0.01 0.01 -0.01 0.02 -0.31 0.01 -0.02 0.00 0.06 9 1 0.05 -0.02 0.02 -0.13 0.03 0.14 0.25 0.26 -0.34 10 1 0.01 -0.01 0.01 0.03 0.03 -0.18 0.06 -0.24 -0.38 11 6 0.20 -0.19 -0.20 0.09 -0.15 -0.12 0.00 -0.01 0.01 12 1 0.06 0.21 -0.09 0.12 0.18 0.01 0.05 0.06 -0.17 13 1 -0.04 -0.16 0.16 0.08 -0.10 -0.03 -0.01 0.08 -0.01 14 6 -0.20 -0.19 0.20 0.09 0.15 -0.12 0.00 -0.01 -0.01 15 1 0.04 -0.16 -0.16 0.08 0.10 -0.03 0.01 0.09 0.01 16 1 -0.06 0.21 0.09 0.12 -0.18 0.01 -0.05 0.06 0.17 34 35 36 A A A Frequencies -- 3149.1591 3150.6385 3174.1724 Red. masses -- 1.0938 1.0915 1.1085 Frc consts -- 6.3911 6.3834 6.5805 IR Inten -- 3.0290 0.7766 7.6741 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 -0.01 -0.01 0.02 0.00 0.00 0.00 2 6 0.01 -0.01 -0.01 0.01 -0.01 -0.02 0.00 0.00 0.00 3 1 -0.14 -0.13 0.18 0.19 0.17 -0.24 -0.04 -0.04 0.05 4 1 -0.14 0.13 0.18 -0.18 0.17 0.24 -0.03 0.03 0.04 5 6 0.00 0.00 0.00 0.01 0.00 -0.02 -0.03 0.01 0.06 6 1 -0.02 0.03 0.04 -0.08 0.08 0.11 0.28 -0.30 -0.40 7 1 0.00 -0.02 0.02 -0.02 -0.08 0.12 0.05 0.22 -0.33 8 6 0.00 0.00 0.00 -0.01 0.00 0.02 -0.03 -0.01 0.06 9 1 -0.02 -0.03 0.03 0.08 0.09 -0.11 0.28 0.30 -0.40 10 1 0.00 0.02 0.02 0.02 -0.08 -0.12 0.05 -0.22 -0.33 11 6 -0.01 -0.04 0.04 0.01 0.04 -0.04 0.00 0.00 0.00 12 1 0.16 0.18 -0.52 -0.14 -0.16 0.46 0.00 0.00 -0.01 13 1 -0.04 0.30 -0.02 0.04 -0.28 0.02 -0.01 0.05 -0.01 14 6 -0.01 0.04 0.04 -0.01 0.03 0.04 0.00 0.00 0.00 15 1 -0.04 -0.31 -0.02 -0.04 -0.27 -0.02 -0.01 -0.05 -0.01 16 1 0.16 -0.18 -0.53 0.14 -0.15 -0.45 0.00 0.00 -0.02 37 38 39 A A A Frequencies -- 3174.6043 3183.4764 3187.2483 Red. masses -- 1.0850 1.0858 1.0507 Frc consts -- 6.4428 6.4834 6.2890 IR Inten -- 12.3899 42.2068 18.2837 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.03 0.03 0.02 -0.04 0.00 0.00 0.00 2 6 -0.03 0.02 0.03 0.03 -0.02 -0.04 0.00 0.00 0.00 3 1 -0.33 -0.29 0.43 -0.35 -0.31 0.45 -0.04 -0.04 0.06 4 1 0.33 -0.29 -0.42 -0.35 0.31 0.45 -0.04 0.04 0.06 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.04 -0.02 6 1 -0.01 0.01 0.01 -0.05 0.05 0.07 0.19 -0.18 -0.29 7 1 0.00 -0.02 0.03 0.01 0.02 -0.04 -0.09 -0.28 0.49 8 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 -0.02 9 1 0.00 0.00 0.00 -0.05 -0.05 0.07 0.19 0.18 -0.29 10 1 0.00 -0.01 -0.02 0.01 -0.02 -0.04 -0.09 0.28 0.49 11 6 0.01 0.02 -0.02 0.00 0.02 -0.02 0.00 0.00 0.00 12 1 -0.08 -0.08 0.26 -0.07 -0.07 0.22 -0.02 -0.03 0.06 13 1 0.03 -0.21 0.02 0.01 -0.09 0.00 -0.01 0.07 -0.01 14 6 -0.01 0.02 0.02 0.00 -0.02 -0.02 0.00 0.00 -0.01 15 1 -0.03 -0.21 -0.02 0.01 0.09 0.00 -0.01 -0.07 -0.01 16 1 0.08 -0.08 -0.25 -0.07 0.07 0.22 -0.02 0.03 0.06 40 41 42 A A A Frequencies -- 3195.8754 3197.8135 3198.5452 Red. masses -- 1.0518 1.0549 1.0504 Frc consts -- 6.3294 6.3560 6.3316 IR Inten -- 2.3891 4.3995 40.4905 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 1 0.01 0.01 -0.02 0.02 0.02 -0.03 0.02 0.02 -0.03 4 1 -0.01 0.01 0.02 0.02 -0.02 -0.03 -0.02 0.02 0.03 5 6 0.01 -0.03 0.01 0.00 -0.01 0.00 -0.01 0.03 0.00 6 1 -0.14 0.14 0.21 -0.04 0.04 0.05 0.19 -0.18 -0.28 7 1 0.05 0.16 -0.29 0.01 0.02 -0.05 -0.06 -0.20 0.35 8 6 -0.01 -0.03 -0.01 0.00 0.01 0.00 0.01 0.03 0.01 9 1 0.14 0.14 -0.21 -0.04 -0.04 0.06 -0.19 -0.18 0.27 10 1 -0.05 0.16 0.29 0.01 -0.03 -0.06 0.06 -0.20 -0.35 11 6 -0.01 0.03 0.02 0.01 -0.04 -0.02 -0.01 0.02 0.01 12 1 0.07 0.11 -0.25 -0.08 -0.12 0.29 0.06 0.09 -0.21 13 1 0.05 -0.46 0.07 -0.06 0.60 -0.09 0.04 -0.37 0.05 14 6 0.01 0.03 -0.02 0.01 0.04 -0.02 0.01 0.02 -0.01 15 1 -0.05 -0.47 -0.07 -0.06 -0.61 -0.09 -0.04 -0.36 -0.05 16 1 -0.08 0.11 0.26 -0.08 0.13 0.29 -0.06 0.09 0.21 ------------------- - Thermochemistry - ------------------- Temperature 298.150 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 412.35397 467.77666 735.39396 X 0.99964 -0.00018 -0.02694 Y 0.00018 1.00000 -0.00002 Z 0.02694 0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21005 0.18516 0.11778 Rotational constants (GHZ): 4.37668 3.85813 2.45411 1 imaginary frequencies ignored. Zero-point vibrational energy 371827.3 (Joules/Mol) 88.86885 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.89 354.84 391.91 560.72 607.35 (Kelvin) 728.03 905.95 986.19 1049.63 1175.18 1260.81 1318.24 1328.35 1350.24 1416.27 1428.06 1505.55 1566.14 1583.56 1584.27 1684.27 1738.49 1824.37 1947.67 1972.39 2004.32 2007.97 2135.32 2216.60 2431.10 2475.30 4524.44 4530.93 4533.06 4566.92 4567.54 4580.31 4585.73 4598.15 4600.93 4601.99 Zero-point correction= 0.141622 (Hartree/Particle) Thermal correction to Energy= 0.147798 Thermal correction to Enthalpy= 0.148743 Thermal correction to Gibbs Free Energy= 0.112362 Sum of electronic and zero-point Energies= 0.253276 Sum of electronic and thermal Energies= 0.259453 Sum of electronic and thermal Enthalpies= 0.260397 Sum of electronic and thermal Free Energies= 0.224016 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.745 23.885 76.570 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.967 17.923 10.988 Vibration 1 0.617 1.906 2.707 Vibration 2 0.661 1.768 1.755 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.492 1.001 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.207679D-51 -51.682608 -119.003603 Total V=0 0.287496D+14 13.458632 30.989645 Vib (Bot) 0.527028D-64 -64.278166 -148.005948 Vib (Bot) 1 0.137795D+01 0.139233 0.320597 Vib (Bot) 2 0.792611D+00 -0.100940 -0.232422 Vib (Bot) 3 0.708639D+00 -0.149575 -0.344409 Vib (Bot) 4 0.460758D+00 -0.336527 -0.774882 Vib (Bot) 5 0.415287D+00 -0.381652 -0.878786 Vib (Bot) 6 0.323067D+00 -0.490708 -1.129897 Vib (V=0) 0.729581D+01 0.863074 1.987301 Vib (V=0) 1 0.196586D+01 0.293553 0.675930 Vib (V=0) 2 0.143714D+01 0.157499 0.362655 Vib (V=0) 3 0.136728D+01 0.135857 0.312821 Vib (V=0) 4 0.117992D+01 0.071854 0.165451 Vib (V=0) 5 0.114997D+01 0.060687 0.139737 Vib (V=0) 6 0.109529D+01 0.039530 0.091021 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134822D+06 5.129761 11.811711 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009080 0.000003335 -0.000019067 2 6 0.000014261 -0.000001247 0.000041333 3 1 0.000006947 0.000001298 0.000012634 4 1 -0.000018737 -0.000001708 -0.000017493 5 6 0.000015051 -0.000004418 0.000003739 6 1 0.000002524 0.000004687 -0.000001243 7 1 -0.000007695 -0.000013039 -0.000008815 8 6 -0.000004110 -0.000002983 0.000014915 9 1 -0.000006620 -0.000000749 -0.000003741 10 1 0.000007447 0.000013331 -0.000005872 11 6 -0.000001112 0.000013505 -0.000006304 12 1 0.000009082 0.000007508 0.000000858 13 1 -0.000008555 -0.000000617 0.000007741 14 6 -0.000003371 -0.000021947 -0.000014428 15 1 0.000004097 0.000001185 0.000006268 16 1 -0.000000129 0.000001860 -0.000010525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041333 RMS 0.000010974 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016866 RMS 0.000006388 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.09594 0.00173 0.01117 0.01186 0.01221 Eigenvalues --- 0.01774 0.02022 0.02445 0.02949 0.03090 Eigenvalues --- 0.03322 0.03446 0.03589 0.04541 0.04689 Eigenvalues --- 0.04858 0.05282 0.05369 0.05526 0.06489 Eigenvalues --- 0.06679 0.06758 0.08098 0.10014 0.11566 Eigenvalues --- 0.11661 0.13408 0.15902 0.34581 0.34605 Eigenvalues --- 0.34658 0.34680 0.35459 0.36051 0.36505 Eigenvalues --- 0.36918 0.37146 0.37438 0.46856 0.60909 Eigenvalues --- 0.61214 0.72713 Eigenvectors required to have negative eigenvalues: R12 R9 D20 D18 R8 1 0.57801 0.57797 -0.17506 0.17502 -0.15642 D13 D6 D16 D9 R1 1 0.15252 -0.15250 0.14060 -0.14058 0.13471 Angle between quadratic step and forces= 52.61 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018354 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64083 0.00002 0.00000 0.00002 0.00002 2.64085 R2 2.08219 0.00000 0.00000 -0.00001 -0.00001 2.08218 R3 2.61134 0.00000 0.00000 0.00000 0.00000 2.61134 R4 2.08215 0.00000 0.00000 0.00003 0.00003 2.08218 R5 2.61136 -0.00001 0.00000 -0.00002 -0.00002 2.61134 R6 2.07912 0.00000 0.00000 -0.00001 -0.00001 2.07911 R7 2.07800 0.00000 0.00000 0.00001 0.00001 2.07801 R8 2.61334 0.00000 0.00000 -0.00001 -0.00001 2.61333 R9 4.00486 0.00000 0.00000 -0.00003 -0.00003 4.00483 R10 2.07913 0.00000 0.00000 -0.00002 -0.00002 2.07911 R11 2.07800 0.00000 0.00000 0.00001 0.00001 2.07801 R12 4.00476 0.00000 0.00000 0.00007 0.00007 4.00483 R13 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 R14 2.07660 0.00000 0.00000 -0.00001 -0.00001 2.07659 R15 2.07661 0.00000 0.00000 -0.00002 -0.00002 2.07659 R16 2.08016 -0.00001 0.00000 -0.00002 -0.00002 2.08015 A1 2.06633 0.00000 0.00000 0.00002 0.00002 2.06635 A2 2.11504 0.00001 0.00000 0.00003 0.00003 2.11507 A3 2.08821 0.00000 0.00000 -0.00001 -0.00001 2.08820 A4 2.06644 -0.00001 0.00000 -0.00009 -0.00009 2.06635 A5 2.11496 0.00001 0.00000 0.00011 0.00011 2.11507 A6 2.08830 -0.00001 0.00000 -0.00010 -0.00010 2.08820 A7 2.01197 0.00000 0.00000 0.00002 0.00002 2.01199 A8 2.09413 0.00001 0.00000 0.00011 0.00011 2.09424 A9 1.57397 -0.00001 0.00000 -0.00009 -0.00009 1.57387 A10 2.09476 -0.00001 0.00000 -0.00020 -0.00020 2.09455 A11 1.58561 0.00000 0.00000 0.00017 0.00017 1.58578 A12 1.91875 0.00001 0.00000 0.00009 0.00009 1.91884 A13 2.09412 0.00001 0.00000 0.00012 0.00012 2.09424 A14 2.09476 -0.00001 0.00000 -0.00020 -0.00020 2.09455 A15 1.91885 0.00001 0.00000 -0.00001 -0.00001 1.91884 A16 2.01190 0.00001 0.00000 0.00009 0.00009 2.01199 A17 1.57376 0.00000 0.00000 0.00011 0.00011 1.57387 A18 1.58587 0.00000 0.00000 -0.00009 -0.00009 1.58578 A19 1.73389 -0.00002 0.00000 -0.00009 -0.00009 1.73379 A20 2.11618 0.00000 0.00000 -0.00003 -0.00003 2.11615 A21 2.09426 0.00001 0.00000 0.00012 0.00012 2.09438 A22 1.55095 0.00001 0.00000 0.00012 0.00012 1.55107 A23 1.77395 0.00001 0.00000 -0.00003 -0.00003 1.77392 A24 2.00273 -0.00001 0.00000 -0.00008 -0.00008 2.00265 A25 1.73387 -0.00001 0.00000 -0.00008 -0.00008 1.73379 A26 2.09432 0.00001 0.00000 0.00006 0.00006 2.09438 A27 2.11621 0.00000 0.00000 -0.00006 -0.00006 2.11615 A28 1.77382 0.00001 0.00000 0.00010 0.00010 1.77392 A29 1.55112 0.00000 0.00000 -0.00005 -0.00005 1.55107 A30 2.00264 0.00000 0.00000 0.00001 0.00001 2.00265 D1 0.00083 -0.00001 0.00000 -0.00083 -0.00083 0.00000 D2 -2.96437 0.00000 0.00000 -0.00029 -0.00029 -2.96467 D3 2.96529 -0.00001 0.00000 -0.00062 -0.00062 2.96467 D4 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D5 -1.04314 0.00000 0.00000 0.00006 0.00006 -1.04308 D6 0.60405 0.00000 0.00000 0.00014 0.00014 0.60419 D7 -2.95137 0.00001 0.00000 0.00011 0.00011 -2.95126 D8 1.91913 0.00001 0.00000 0.00027 0.00027 1.91940 D9 -2.71686 0.00001 0.00000 0.00035 0.00035 -2.71651 D10 0.01091 0.00001 0.00000 0.00032 0.00032 0.01123 D11 1.04307 -0.00001 0.00000 0.00001 0.00001 1.04308 D12 2.95115 0.00000 0.00000 0.00010 0.00010 2.95126 D13 -0.60432 0.00000 0.00000 0.00013 0.00013 -0.60419 D14 -1.91995 0.00001 0.00000 0.00055 0.00055 -1.91940 D15 -0.01187 0.00001 0.00000 0.00064 0.00064 -0.01123 D16 2.71584 0.00001 0.00000 0.00067 0.00067 2.71651 D17 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D18 2.69672 0.00000 0.00000 0.00008 0.00008 2.69679 D19 -1.78547 0.00000 0.00000 -0.00015 -0.00015 -1.78562 D20 -2.69701 0.00001 0.00000 0.00021 0.00021 -2.69679 D21 -0.00024 0.00001 0.00000 0.00024 0.00024 0.00000 D22 1.80075 0.00000 0.00000 0.00002 0.00002 1.80077 D23 1.78557 0.00000 0.00000 0.00005 0.00005 1.78562 D24 -1.80085 0.00000 0.00000 0.00008 0.00008 -1.80077 D25 0.00015 0.00000 0.00000 -0.00015 -0.00015 0.00000 D26 3.03734 0.00000 0.00000 0.00018 0.00018 3.03753 D27 0.91669 0.00000 0.00000 0.00020 0.00020 0.91690 D28 -1.09131 0.00000 0.00000 0.00027 0.00027 -1.09105 D29 -1.23377 0.00000 0.00000 0.00021 0.00021 -1.23356 D30 2.92877 0.00000 0.00000 0.00023 0.00023 2.92900 D31 0.92076 0.00001 0.00000 0.00029 0.00029 0.92105 D32 0.90467 -0.00001 0.00000 0.00008 0.00008 0.90475 D33 -1.21598 0.00000 0.00000 0.00010 0.00010 -1.21588 D34 3.05919 0.00000 0.00000 0.00016 0.00016 3.05936 D35 -0.90492 0.00001 0.00000 0.00018 0.00018 -0.90475 D36 -3.05947 0.00001 0.00000 0.00011 0.00011 -3.05936 D37 1.21578 0.00001 0.00000 0.00010 0.00010 1.21588 D38 -3.03753 0.00000 0.00000 0.00000 0.00000 -3.03753 D39 1.09111 0.00000 0.00000 -0.00006 -0.00006 1.09105 D40 -0.91683 0.00000 0.00000 -0.00007 -0.00007 -0.91690 D41 1.23365 0.00000 0.00000 -0.00009 -0.00009 1.23356 D42 -0.92090 -0.00001 0.00000 -0.00015 -0.00015 -0.92105 D43 -2.92884 -0.00001 0.00000 -0.00016 -0.00016 -2.92900 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000960 0.001800 YES RMS Displacement 0.000184 0.001200 YES Predicted change in Energy=-3.494227D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3975 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1018 -DE/DX = 0.0 ! ! R3 R(1,11) 1.3819 -DE/DX = 0.0 ! ! R4 R(2,4) 1.1018 -DE/DX = 0.0 ! ! R5 R(2,14) 1.3819 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1002 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0996 -DE/DX = 0.0 ! ! R8 R(5,8) 1.3829 -DE/DX = 0.0 ! ! R9 R(5,11) 2.1193 -DE/DX = 0.0 ! ! R10 R(8,9) 1.1002 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0996 -DE/DX = 0.0 ! ! R12 R(8,14) 2.1192 -DE/DX = 0.0 ! ! R13 R(11,12) 1.1008 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0989 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0989 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1008 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.392 -DE/DX = 0.0 ! ! A2 A(2,1,11) 121.1827 -DE/DX = 0.0 ! ! A3 A(3,1,11) 119.6459 -DE/DX = 0.0 ! ! A4 A(1,2,4) 118.3983 -DE/DX = 0.0 ! ! A5 A(1,2,14) 121.1781 -DE/DX = 0.0 ! ! A6 A(4,2,14) 119.6507 -DE/DX = 0.0 ! ! A7 A(6,5,7) 115.2773 -DE/DX = 0.0 ! ! A8 A(6,5,8) 119.9846 -DE/DX = 0.0 ! ! A9 A(6,5,11) 90.1816 -DE/DX = 0.0 ! ! A10 A(7,5,8) 120.0208 -DE/DX = 0.0 ! ! A11 A(7,5,11) 90.8489 -DE/DX = 0.0 ! ! A12 A(8,5,11) 109.9364 -DE/DX = 0.0 ! ! A13 A(5,8,9) 119.9843 -DE/DX = 0.0 ! ! A14 A(5,8,10) 120.0208 -DE/DX = 0.0 ! ! A15 A(5,8,14) 109.942 -DE/DX = 0.0 ! ! A16 A(9,8,10) 115.2736 -DE/DX = 0.0 ! ! A17 A(9,8,14) 90.1699 -DE/DX = 0.0 ! ! A18 A(10,8,14) 90.8637 -DE/DX = 0.0 ! ! A19 A(1,11,5) 99.3443 -DE/DX = 0.0 ! ! A20 A(1,11,12) 121.2484 -DE/DX = 0.0 ! ! A21 A(1,11,13) 119.9925 -DE/DX = 0.0 ! ! A22 A(5,11,12) 88.8629 -DE/DX = 0.0 ! ! A23 A(5,11,13) 101.6399 -DE/DX = 0.0 ! ! A24 A(12,11,13) 114.748 -DE/DX = 0.0 ! ! A25 A(2,14,8) 99.3436 -DE/DX = 0.0 ! ! A26 A(2,14,15) 119.9957 -DE/DX = 0.0 ! ! A27 A(2,14,16) 121.2498 -DE/DX = 0.0 ! ! A28 A(8,14,15) 101.6325 -DE/DX = 0.0 ! ! A29 A(8,14,16) 88.8726 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.7427 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0473 -DE/DX = 0.0 ! ! D2 D(3,1,2,14) -169.8461 -DE/DX = 0.0 ! ! D3 D(11,1,2,4) 169.8984 -DE/DX = 0.0 ! ! D4 D(11,1,2,14) 0.005 -DE/DX = 0.0 ! ! D5 D(2,1,11,5) -59.7676 -DE/DX = 0.0 ! ! D6 D(2,1,11,12) 34.6095 -DE/DX = 0.0 ! ! D7 D(2,1,11,13) -169.1009 -DE/DX = 0.0 ! ! D8 D(3,1,11,5) 109.9582 -DE/DX = 0.0 ! ! D9 D(3,1,11,12) -155.6647 -DE/DX = 0.0 ! ! D10 D(3,1,11,13) 0.6249 -DE/DX = 0.0 ! ! D11 D(1,2,14,8) 59.7635 -DE/DX = 0.0 ! ! D12 D(1,2,14,15) 169.0885 -DE/DX = 0.0 ! ! D13 D(1,2,14,16) -34.6251 -DE/DX = 0.0 ! ! D14 D(4,2,14,8) -110.0053 -DE/DX = 0.0 ! ! D15 D(4,2,14,15) -0.6803 -DE/DX = 0.0 ! ! D16 D(4,2,14,16) 155.6062 -DE/DX = 0.0 ! ! D17 D(6,5,8,9) -0.0027 -DE/DX = 0.0 ! ! D18 D(6,5,8,10) 154.5105 -DE/DX = 0.0 ! ! D19 D(6,5,8,14) -102.3001 -DE/DX = 0.0 ! ! D20 D(7,5,8,9) -154.5272 -DE/DX = 0.0 ! ! D21 D(7,5,8,10) -0.014 -DE/DX = 0.0 ! ! D22 D(7,5,8,14) 103.1754 -DE/DX = 0.0 ! ! D23 D(11,5,8,9) 102.3058 -DE/DX = 0.0 ! ! D24 D(11,5,8,10) -103.181 -DE/DX = 0.0 ! ! D25 D(11,5,8,14) 0.0084 -DE/DX = 0.0 ! ! D26 D(6,5,11,1) 174.0269 -DE/DX = 0.0 ! ! D27 D(6,5,11,12) 52.5227 -DE/DX = 0.0 ! ! D28 D(6,5,11,13) -62.5276 -DE/DX = 0.0 ! ! D29 D(7,5,11,1) -70.6897 -DE/DX = 0.0 ! ! D30 D(7,5,11,12) 167.806 -DE/DX = 0.0 ! ! D31 D(7,5,11,13) 52.7557 -DE/DX = 0.0 ! ! D32 D(8,5,11,1) 51.8335 -DE/DX = 0.0 ! ! D33 D(8,5,11,12) -69.6708 -DE/DX = 0.0 ! ! D34 D(8,5,11,13) 175.2789 -DE/DX = 0.0 ! ! D35 D(5,8,14,2) -51.8484 -DE/DX = 0.0 ! ! D36 D(5,8,14,15) -175.2946 -DE/DX = 0.0 ! ! D37 D(5,8,14,16) 69.659 -DE/DX = 0.0 ! ! D38 D(9,8,14,2) -174.0377 -DE/DX = 0.0 ! ! D39 D(9,8,14,15) 62.5161 -DE/DX = 0.0 ! ! D40 D(9,8,14,16) -52.5303 -DE/DX = 0.0 ! ! D41 D(10,8,14,2) 70.6827 -DE/DX = 0.0 ! ! D42 D(10,8,14,15) -52.7635 -DE/DX = 0.0 ! ! 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