Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/146445/Gau-2721201.inp" -scrdir="/scratch/webmo-1704971/146445/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2721202. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, 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, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 4-Aug-2024 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 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=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------------ C9H14N(+1) N,N,N-trimethylbenzenaminium Cs ------------------------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 H 6 B8 5 A7 4 D6 0 H 5 B9 6 A8 7 D7 0 H 4 B10 5 A9 6 D8 0 H 3 B11 4 A10 5 D9 0 C 1 B12 2 A11 3 D10 0 H 13 B13 1 A12 2 D11 0 H 13 B14 1 A13 2 D12 0 H 13 B15 1 A14 2 D13 0 C 1 B16 2 A15 3 D14 0 H 17 B17 1 A16 2 D15 0 H 17 B18 1 A17 2 D16 0 H 17 B19 1 A18 2 D17 0 C 1 B20 2 A19 3 D18 0 H 21 B21 1 A20 2 D19 0 H 21 B22 1 A21 2 D20 0 H 21 B23 1 A22 2 D21 0 Variables: B1 1.51286 B2 1.39222 B3 1.38822 B4 1.39109 B5 1.38701 B6 1.38789 B7 1.07902 B8 1.08237 B9 1.08238 B10 1.08241 B11 1.08189 B12 1.51357 B13 1.0871 B14 1.08492 B15 1.08814 B16 1.51357 B17 1.0871 B18 1.08814 B19 1.08492 B20 1.50657 B21 1.08615 B22 1.08615 B23 1.08709 A1 118.08617 A2 119.48722 A3 120.33609 A4 119.66697 A5 120.74405 A6 122.41695 A7 120.36977 A8 120.20425 A9 120.36125 A10 118.7303 A11 109.72781 A12 108.38956 A13 109.42508 A14 108.5056 A15 109.72781 A16 108.38956 A17 108.5056 A18 109.42508 A19 112.81909 A20 109.49185 A21 109.49185 A22 107.66625 D1 180. D2 0. D3 0. D4 0. D5 180. D6 -180. D7 -180. D8 180. D9 180. D10 -60.19204 D11 -59.21615 D12 60.64697 D13 -179.32563 D14 60.19204 D15 59.21615 D16 179.32563 D17 -60.64697 D18 -180. D19 -60.77149 D20 60.77149 D21 -180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5129 estimate D2E/DX2 ! ! R2 R(1,13) 1.5136 estimate D2E/DX2 ! ! R3 R(1,17) 1.5136 estimate D2E/DX2 ! ! R4 R(1,21) 1.5066 estimate D2E/DX2 ! ! R5 R(2,3) 1.3922 estimate D2E/DX2 ! ! R6 R(2,7) 1.3879 estimate D2E/DX2 ! ! R7 R(3,4) 1.3882 estimate D2E/DX2 ! ! R8 R(3,12) 1.0819 estimate D2E/DX2 ! ! R9 R(4,5) 1.3911 estimate D2E/DX2 ! ! R10 R(4,11) 1.0824 estimate D2E/DX2 ! ! R11 R(5,6) 1.387 estimate D2E/DX2 ! ! R12 R(5,10) 1.0824 estimate D2E/DX2 ! ! R13 R(6,7) 1.3937 estimate D2E/DX2 ! ! R14 R(6,9) 1.0824 estimate D2E/DX2 ! ! R15 R(7,8) 1.079 estimate D2E/DX2 ! ! R16 R(13,14) 1.0871 estimate D2E/DX2 ! ! R17 R(13,15) 1.0849 estimate D2E/DX2 ! ! R18 R(13,16) 1.0881 estimate D2E/DX2 ! ! R19 R(17,18) 1.0871 estimate D2E/DX2 ! ! R20 R(17,19) 1.0881 estimate D2E/DX2 ! ! R21 R(17,20) 1.0849 estimate D2E/DX2 ! ! R22 R(21,22) 1.0861 estimate D2E/DX2 ! ! R23 R(21,23) 1.0861 estimate D2E/DX2 ! ! R24 R(21,24) 1.0871 estimate D2E/DX2 ! ! A1 A(2,1,13) 109.7278 estimate D2E/DX2 ! ! A2 A(2,1,17) 109.7278 estimate D2E/DX2 ! ! A3 A(2,1,21) 112.8191 estimate D2E/DX2 ! ! A4 A(13,1,17) 109.5252 estimate D2E/DX2 ! ! A5 A(13,1,21) 107.4808 estimate D2E/DX2 ! ! A6 A(17,1,21) 107.4808 estimate D2E/DX2 ! ! A7 A(1,2,3) 118.0862 estimate D2E/DX2 ! ! A8 A(1,2,7) 121.1698 estimate D2E/DX2 ! ! A9 A(3,2,7) 120.7441 estimate D2E/DX2 ! ! A10 A(2,3,4) 119.4872 estimate D2E/DX2 ! ! A11 A(2,3,12) 121.7825 estimate D2E/DX2 ! ! A12 A(4,3,12) 118.7303 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.3361 estimate D2E/DX2 ! ! A14 A(3,4,11) 119.3027 estimate D2E/DX2 ! ! A15 A(5,4,11) 120.3613 estimate D2E/DX2 ! ! A16 A(4,5,6) 119.667 estimate D2E/DX2 ! ! A17 A(4,5,10) 120.1288 estimate D2E/DX2 ! ! A18 A(6,5,10) 120.2043 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.6044 estimate D2E/DX2 ! ! A20 A(5,6,9) 120.3698 estimate D2E/DX2 ! ! A21 A(7,6,9) 119.0258 estimate D2E/DX2 ! ! A22 A(2,7,6) 119.1613 estimate D2E/DX2 ! ! A23 A(2,7,8) 122.4169 estimate D2E/DX2 ! ! A24 A(6,7,8) 118.4218 estimate D2E/DX2 ! ! A25 A(1,13,14) 108.3896 estimate D2E/DX2 ! ! A26 A(1,13,15) 109.4251 estimate D2E/DX2 ! ! A27 A(1,13,16) 108.5056 estimate D2E/DX2 ! ! A28 A(14,13,15) 109.9187 estimate D2E/DX2 ! ! A29 A(14,13,16) 110.5663 estimate D2E/DX2 ! ! A30 A(15,13,16) 109.9969 estimate D2E/DX2 ! ! A31 A(1,17,18) 108.3896 estimate D2E/DX2 ! ! A32 A(1,17,19) 108.5056 estimate D2E/DX2 ! ! A33 A(1,17,20) 109.4251 estimate D2E/DX2 ! ! A34 A(18,17,19) 110.5663 estimate D2E/DX2 ! ! A35 A(18,17,20) 109.9187 estimate D2E/DX2 ! ! A36 A(19,17,20) 109.9969 estimate D2E/DX2 ! ! A37 A(1,21,22) 109.4919 estimate D2E/DX2 ! ! A38 A(1,21,23) 109.4919 estimate D2E/DX2 ! ! A39 A(1,21,24) 107.6662 estimate D2E/DX2 ! ! A40 A(22,21,23) 110.705 estimate D2E/DX2 ! ! A41 A(22,21,24) 109.715 estimate D2E/DX2 ! ! A42 A(23,21,24) 109.715 estimate D2E/DX2 ! ! D1 D(13,1,2,3) -60.192 estimate D2E/DX2 ! ! D2 D(13,1,2,7) 119.808 estimate D2E/DX2 ! ! D3 D(17,1,2,3) 60.192 estimate D2E/DX2 ! ! D4 D(17,1,2,7) -119.808 estimate D2E/DX2 ! ! D5 D(21,1,2,3) 180.0 estimate D2E/DX2 ! ! D6 D(21,1,2,7) 0.0 estimate D2E/DX2 ! ! D7 D(2,1,13,14) -59.2162 estimate D2E/DX2 ! ! D8 D(2,1,13,15) 60.647 estimate D2E/DX2 ! ! D9 D(2,1,13,16) -179.3256 estimate D2E/DX2 ! ! D10 D(17,1,13,14) -179.7231 estimate D2E/DX2 ! ! D11 D(17,1,13,15) -59.86 estimate D2E/DX2 ! ! D12 D(17,1,13,16) 60.1674 estimate D2E/DX2 ! ! D13 D(21,1,13,14) 63.8008 estimate D2E/DX2 ! ! D14 D(21,1,13,15) -176.3361 estimate D2E/DX2 ! ! D15 D(21,1,13,16) -56.3087 estimate D2E/DX2 ! ! D16 D(2,1,17,18) 59.2162 estimate D2E/DX2 ! ! D17 D(2,1,17,19) 179.3256 estimate D2E/DX2 ! ! D18 D(2,1,17,20) -60.647 estimate D2E/DX2 ! ! D19 D(13,1,17,18) 179.7231 estimate D2E/DX2 ! ! D20 D(13,1,17,19) -60.1674 estimate D2E/DX2 ! ! D21 D(13,1,17,20) 59.86 estimate D2E/DX2 ! ! D22 D(21,1,17,18) -63.8008 estimate D2E/DX2 ! ! D23 D(21,1,17,19) 56.3087 estimate D2E/DX2 ! ! D24 D(21,1,17,20) 176.3361 estimate D2E/DX2 ! ! D25 D(2,1,21,22) -60.7715 estimate D2E/DX2 ! ! D26 D(2,1,21,23) 60.7715 estimate D2E/DX2 ! ! D27 D(2,1,21,24) 180.0 estimate D2E/DX2 ! ! D28 D(13,1,21,22) 178.1338 estimate D2E/DX2 ! ! D29 D(13,1,21,23) -60.3232 estimate D2E/DX2 ! ! D30 D(13,1,21,24) 58.9053 estimate D2E/DX2 ! ! D31 D(17,1,21,22) 60.3232 estimate D2E/DX2 ! ! D32 D(17,1,21,23) -178.1338 estimate D2E/DX2 ! ! D33 D(17,1,21,24) -58.9053 estimate D2E/DX2 ! ! D34 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D35 D(1,2,3,12) 0.0 estimate D2E/DX2 ! ! D36 D(7,2,3,4) 0.0 estimate D2E/DX2 ! ! D37 D(7,2,3,12) -180.0 estimate D2E/DX2 ! ! D38 D(1,2,7,6) 180.0 estimate D2E/DX2 ! ! D39 D(1,2,7,8) 0.0 estimate D2E/DX2 ! ! D40 D(3,2,7,6) 0.0 estimate D2E/DX2 ! ! D41 D(3,2,7,8) 180.0 estimate D2E/DX2 ! ! D42 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D43 D(2,3,4,11) 180.0 estimate D2E/DX2 ! ! D44 D(12,3,4,5) 180.0 estimate D2E/DX2 ! ! D45 D(12,3,4,11) 0.0 estimate D2E/DX2 ! ! D46 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D47 D(3,4,5,10) 180.0 estimate D2E/DX2 ! ! D48 D(11,4,5,6) 180.0 estimate D2E/DX2 ! ! D49 D(11,4,5,10) 0.0 estimate D2E/DX2 ! ! D50 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D51 D(4,5,6,9) -180.0 estimate D2E/DX2 ! ! D52 D(10,5,6,7) 180.0 estimate D2E/DX2 ! ! D53 D(10,5,6,9) 0.0 estimate D2E/DX2 ! ! D54 D(5,6,7,2) 0.0 estimate D2E/DX2 ! ! D55 D(5,6,7,8) 180.0 estimate D2E/DX2 ! ! D56 D(9,6,7,2) 180.0 estimate D2E/DX2 ! ! D57 D(9,6,7,8) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 133 maximum allowed number of steps= 144. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.512864 3 6 0 1.228270 0.000000 2.168319 4 6 0 1.262213 0.000000 3.556128 5 6 0 0.079135 -0.000000 4.287872 6 6 0 -1.138681 -0.000000 3.624010 7 6 0 -1.187527 0.000000 2.231200 8 1 0 -2.153904 0.000000 1.751207 9 1 0 -2.066121 -0.000000 4.182029 10 1 0 0.109515 -0.000000 5.369824 11 1 0 2.218794 0.000000 4.062646 12 1 0 2.163969 0.000000 1.625228 13 6 0 0.708226 1.236233 -0.510908 14 1 0 0.188305 2.111527 -0.129695 15 1 0 1.735033 1.234524 -0.160595 16 1 0 0.686162 1.222152 -1.598737 17 6 0 0.708226 -1.236233 -0.510908 18 1 0 0.188305 -2.111527 -0.129695 19 1 0 0.686162 -1.222152 -1.598737 20 1 0 1.735033 -1.234524 -0.160595 21 6 0 -1.388654 0.000000 -0.584281 22 1 0 -1.916605 -0.893538 -0.264000 23 1 0 -1.916605 0.893538 -0.264000 24 1 0 -1.291019 0.000000 -1.666980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.512864 0.000000 3 C 2.492038 1.392217 0.000000 4 C 3.773490 2.401689 1.388225 0.000000 5 C 4.288602 2.776136 2.411020 1.391087 0.000000 6 C 3.798690 2.398652 2.778758 2.401854 1.387007 7 C 2.527543 1.387886 2.416615 2.785078 2.415436 8 H 2.775974 2.167051 3.407798 3.863625 3.379517 9 H 4.664571 3.375396 3.861094 3.386674 2.147866 10 H 5.370940 3.858514 3.391349 2.149001 1.082378 11 H 4.629054 3.380005 2.137666 1.082409 2.151481 12 H 2.706313 2.166884 1.081887 2.131089 3.381746 13 C 1.513566 2.474977 2.996159 4.286719 4.995229 14 H 2.123871 2.681792 3.289520 4.381452 4.897486 15 H 2.135457 2.708293 2.684156 3.944824 4.904580 16 H 2.126131 3.412702 3.997279 5.328989 6.042706 17 C 1.513566 2.474977 2.996159 4.286719 4.995229 18 H 2.123871 2.681792 3.289520 4.381452 4.897486 19 H 2.126131 3.412702 3.997279 5.328989 6.042706 20 H 2.135457 2.708293 2.684156 3.944824 4.904580 21 C 1.506567 2.515229 3.798038 4.916308 5.088446 22 H 2.131075 2.762071 4.074902 5.049424 5.049845 23 H 2.131075 2.762071 4.074902 5.049424 5.049845 24 H 2.108448 3.431930 4.588718 5.813765 6.110449 6 7 8 9 10 6 C 0.000000 7 C 1.393666 0.000000 8 H 2.130274 1.079017 0.000000 9 H 1.082372 2.139547 2.432406 0.000000 10 H 2.146126 3.396067 4.268190 2.478759 0.000000 11 H 3.386007 3.867456 4.946033 4.286578 2.481486 12 H 3.860392 3.405837 4.319710 4.942762 4.271156 13 C 4.694346 3.555461 3.851912 5.590074 6.039017 14 H 4.506634 3.453301 3.671823 5.303957 5.891474 15 H 4.909737 3.973171 4.505870 5.901797 5.895073 16 H 5.665757 4.435401 4.558701 6.518126 7.098381 17 C 4.694346 3.555461 3.851912 5.590074 6.039017 18 H 4.506634 3.453301 3.671823 5.303957 5.891474 19 H 5.665757 4.435401 4.558701 6.518126 7.098381 20 H 4.909737 3.973171 4.505870 5.901797 5.895073 21 C 4.215709 2.822656 2.457664 4.814216 6.139696 22 H 4.064505 2.748817 2.217156 4.537394 6.053391 23 H 4.064505 2.748817 2.217156 4.537394 6.053391 24 H 5.293183 3.899554 3.525419 5.900144 7.174824 11 12 13 14 15 11 H 0.000000 12 H 2.438034 0.000000 13 C 4.972674 2.865404 0.000000 14 H 5.114407 3.382536 1.087096 0.000000 15 H 4.426493 2.212962 1.084922 1.778329 0.000000 16 H 5.991150 3.751203 1.088144 1.787996 1.780038 17 C 4.972674 2.865404 2.472467 3.409273 2.698461 18 H 5.114407 3.382536 3.409273 4.223054 3.686377 19 H 5.991150 3.751203 2.688405 3.676868 3.033750 20 H 4.426493 2.212962 2.698461 3.686377 2.469047 21 C 5.882824 4.183666 2.435274 2.674321 3.385407 22 H 6.051431 4.584614 3.389193 3.671389 4.227742 23 H 6.051431 4.584614 2.658598 2.435608 3.668982 24 H 6.719183 4.772377 2.619496 3.001698 3.598644 16 17 18 19 20 16 H 0.000000 17 C 2.688405 0.000000 18 H 3.676868 1.087096 0.000000 19 H 2.444304 1.088144 1.787996 0.000000 20 H 3.033750 1.084922 1.778329 1.780038 0.000000 21 C 2.612975 2.435274 2.674321 2.612975 3.385407 22 H 3.609995 2.658598 2.435608 2.943451 3.668982 23 H 2.943451 3.389193 3.671389 3.609995 4.227742 24 H 2.325416 2.619496 3.001698 2.325416 3.598644 21 22 23 24 21 C 0.000000 22 H 1.086150 0.000000 23 H 1.086150 1.787075 0.000000 24 H 1.087093 1.777110 1.777110 0.000000 Stoichiometry C9H14N(1+) Framework group CS[SG(C7H6N),X(C2H8)] Deg. of freedom 40 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.490456 -1.320990 0.000000 2 6 0 0.009260 0.106960 0.000000 3 6 0 1.385093 0.319914 0.000000 4 6 0 1.875540 1.618617 0.000000 5 6 0 1.000569 2.700073 0.000000 6 6 0 -0.368175 2.475731 0.000000 7 6 0 -0.874339 1.177231 0.000000 8 1 0 -1.945023 1.043384 0.000000 9 1 0 -1.059240 3.308773 0.000000 10 1 0 1.386624 3.711262 0.000000 11 1 0 2.945739 1.780736 0.000000 12 1 0 2.088885 -0.501766 0.000000 13 6 0 0.009260 -2.037157 -1.236233 14 1 0 -0.355560 -1.505606 -2.111527 15 1 0 1.094146 -2.045672 -1.234524 16 1 0 -0.370888 -3.056640 -1.222152 17 6 0 0.009260 -2.037157 1.236233 18 1 0 -0.355560 -1.505606 2.111527 19 1 0 -0.370888 -3.056640 1.222152 20 1 0 1.094146 -2.045672 1.234524 21 6 0 -1.994163 -1.413789 0.000000 22 1 0 -2.386689 -0.937097 0.893538 23 1 0 -2.386689 -0.937097 -0.893538 24 1 0 -2.259636 -2.467969 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6189130 0.9725763 0.8341140 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 251 symmetry adapted cartesian basis functions of A' symmetry. There are 123 symmetry adapted cartesian basis functions of A" symmetry. There are 233 symmetry adapted basis functions of A' symmetry. There are 121 symmetry adapted basis functions of A" symmetry. 354 basis functions, 532 primitive gaussians, 374 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 540.3658534542 Hartrees. NAtoms= 24 NActive= 24 NUniq= 19 SFac= 1.60D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 354 RedAO= T EigKep= 1.78D-06 NBF= 233 121 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 233 121 ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (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') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. 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(RB3LYP) = -406.008060400 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0046 ********************************************************************** 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') (A') (A') (A') (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") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.61366 -10.38490 -10.38391 -10.38347 -10.38346 Alpha occ. eigenvalues -- -10.33469 -10.33462 -10.32222 -10.32137 -10.31713 Alpha occ. eigenvalues -- -1.18398 -1.01564 -0.92388 -0.91530 -0.91314 Alpha occ. eigenvalues -- -0.89710 -0.83168 -0.76574 -0.75405 -0.71275 Alpha occ. eigenvalues -- -0.68072 -0.67630 -0.64600 -0.61668 -0.60681 Alpha occ. eigenvalues -- -0.60639 -0.59213 -0.58118 -0.57138 -0.56882 Alpha occ. eigenvalues -- -0.56813 -0.56073 -0.52398 -0.51003 -0.50053 Alpha occ. eigenvalues -- -0.41257 -0.40925 Alpha virt. eigenvalues -- -0.17132 -0.16509 -0.13960 -0.11850 -0.10876 Alpha virt. eigenvalues -- -0.10412 -0.10063 -0.09648 -0.08690 -0.08592 Alpha virt. eigenvalues -- -0.07518 -0.06365 -0.06104 -0.05571 -0.04917 Alpha virt. eigenvalues -- -0.03522 -0.02910 -0.02828 -0.02538 -0.01889 Alpha virt. eigenvalues -- -0.01654 -0.00974 -0.00714 0.00011 0.00380 Alpha virt. eigenvalues -- 0.00489 0.00798 0.01623 0.02101 0.02914 Alpha virt. eigenvalues -- 0.03393 0.03478 0.03646 0.04855 0.05133 Alpha virt. eigenvalues -- 0.05751 0.06105 0.07205 0.07974 0.08186 Alpha virt. eigenvalues -- 0.08734 0.08756 0.09025 0.09971 0.10821 Alpha virt. eigenvalues -- 0.11187 0.11669 0.11676 0.11992 0.12642 Alpha virt. eigenvalues -- 0.13147 0.13299 0.14156 0.15225 0.16157 Alpha virt. eigenvalues -- 0.16488 0.17925 0.17978 0.18805 0.19472 Alpha virt. eigenvalues -- 0.19923 0.20226 0.21096 0.22444 0.22501 Alpha virt. eigenvalues -- 0.26129 0.28833 0.29868 0.30447 0.33161 Alpha virt. eigenvalues -- 0.33842 0.35190 0.35389 0.37058 0.37079 Alpha virt. eigenvalues -- 0.37983 0.38388 0.39001 0.39728 0.40112 Alpha virt. eigenvalues -- 0.40486 0.41490 0.41869 0.42958 0.44626 Alpha virt. eigenvalues -- 0.45226 0.46654 0.46850 0.47344 0.47498 Alpha virt. eigenvalues -- 0.48679 0.49021 0.49443 0.49741 0.51567 Alpha virt. eigenvalues -- 0.51778 0.52763 0.53316 0.54332 0.55284 Alpha virt. eigenvalues -- 0.55674 0.56317 0.57528 0.58491 0.59375 Alpha virt. eigenvalues -- 0.60087 0.61329 0.61900 0.63727 0.64090 Alpha virt. eigenvalues -- 0.66403 0.66824 0.67329 0.67474 0.68763 Alpha virt. eigenvalues -- 0.68995 0.69829 0.70235 0.71592 0.72220 Alpha virt. eigenvalues -- 0.74733 0.75170 0.76548 0.78216 0.80506 Alpha virt. eigenvalues -- 0.84643 0.88255 0.88312 0.89308 0.94063 Alpha virt. eigenvalues -- 0.95277 0.96626 0.99509 0.99524 1.01116 Alpha virt. eigenvalues -- 1.01447 1.01743 1.05186 1.06774 1.06945 Alpha virt. eigenvalues -- 1.09105 1.11102 1.12964 1.13724 1.14868 Alpha virt. eigenvalues -- 1.15787 1.16698 1.19221 1.19996 1.20787 Alpha virt. eigenvalues -- 1.21942 1.23244 1.23827 1.26258 1.29045 Alpha virt. eigenvalues -- 1.29772 1.30335 1.31524 1.31718 1.34172 Alpha virt. eigenvalues -- 1.35832 1.39561 1.41904 1.43863 1.45363 Alpha virt. eigenvalues -- 1.46872 1.49907 1.54754 1.54984 1.55995 Alpha virt. eigenvalues -- 1.57080 1.61544 1.63823 1.66120 1.68035 Alpha virt. eigenvalues -- 1.68066 1.73515 1.75410 1.76203 1.77362 Alpha virt. eigenvalues -- 1.80421 1.81303 1.82386 1.82814 1.84961 Alpha virt. eigenvalues -- 1.86415 1.92291 2.01269 2.03078 2.05027 Alpha virt. eigenvalues -- 2.05755 2.10524 2.11432 2.11572 2.12518 Alpha virt. eigenvalues -- 2.14914 2.19466 2.20328 2.21297 2.22622 Alpha virt. eigenvalues -- 2.22955 2.24079 2.24792 2.26434 2.26839 Alpha virt. eigenvalues -- 2.28950 2.30564 2.42613 2.46978 2.48650 Alpha virt. eigenvalues -- 2.51467 2.52290 2.52977 2.53730 2.56281 Alpha virt. eigenvalues -- 2.58337 2.60484 2.62123 2.63282 2.64064 Alpha virt. eigenvalues -- 2.65998 2.69320 2.70255 2.70409 2.72878 Alpha virt. eigenvalues -- 2.76399 2.77214 2.83460 2.84536 2.86906 Alpha virt. eigenvalues -- 2.89335 2.93665 2.94462 2.96000 2.96145 Alpha virt. eigenvalues -- 3.01900 3.03922 3.03990 3.05646 3.06562 Alpha virt. eigenvalues -- 3.08140 3.10540 3.11990 3.15171 3.15341 Alpha virt. eigenvalues -- 3.16954 3.18218 3.18441 3.18988 3.19675 Alpha virt. eigenvalues -- 3.23709 3.24519 3.28174 3.29834 3.31035 Alpha virt. eigenvalues -- 3.32532 3.37118 3.37350 3.41439 3.41793 Alpha virt. eigenvalues -- 3.42218 3.42716 3.45173 3.45873 3.47737 Alpha virt. eigenvalues -- 3.48491 3.49979 3.51638 3.55414 3.56263 Alpha virt. eigenvalues -- 3.58006 3.58700 3.58949 3.61884 3.62421 Alpha virt. eigenvalues -- 3.64682 3.66362 3.71219 3.72177 3.75537 Alpha virt. eigenvalues -- 3.77412 3.79630 3.80775 3.82849 3.84062 Alpha virt. eigenvalues -- 3.96857 4.01926 4.03615 4.05164 4.05635 Alpha virt. eigenvalues -- 4.06466 4.09255 4.10664 4.25638 4.40022 Alpha virt. eigenvalues -- 4.48154 4.57638 4.58226 4.62326 4.69286 Alpha virt. eigenvalues -- 4.84814 5.09711 5.14768 5.24425 5.28304 Alpha virt. eigenvalues -- 5.37748 5.44460 23.55216 23.77914 23.85084 Alpha virt. eigenvalues -- 23.86874 23.87480 23.92195 23.96246 23.98782 Alpha virt. eigenvalues -- 24.00738 35.36759 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.623821 -0.200833 0.085525 -0.051548 0.006231 -0.100866 2 C -0.200833 8.436274 -1.592021 0.187738 -0.567458 0.605726 3 C 0.085525 -1.592021 7.728709 -0.129395 0.206997 -0.889319 4 C -0.051548 0.187738 -0.129395 5.649201 0.374571 0.431764 5 C 0.006231 -0.567458 0.206997 0.374571 5.080077 0.291599 6 C -0.100866 0.605726 -0.889319 0.431764 0.291599 6.130848 7 C -0.041859 0.197878 -0.536207 -0.472750 0.156652 -0.285821 8 H -0.002936 -0.140316 0.016651 -0.003198 0.028502 -0.017219 9 H -0.000017 0.031913 0.004110 0.019939 -0.058748 0.406178 10 H 0.000382 -0.003517 0.032666 -0.082695 0.442271 -0.079607 11 H -0.000265 0.033573 -0.064072 0.417218 -0.061236 0.020783 12 H 0.038656 -0.240129 0.574963 -0.032757 0.026269 -0.013331 13 C 0.320769 -0.286706 0.127429 -0.028856 0.008534 -0.061816 14 H -0.022609 0.019984 0.011023 -0.005709 -0.000487 -0.005389 15 H 0.004046 -0.142561 0.096136 0.031457 0.003121 -0.005196 16 H -0.003519 0.054441 -0.025760 -0.000701 0.000016 0.002928 17 C 0.320769 -0.286706 0.127429 -0.028856 0.008534 -0.061816 18 H -0.022609 0.019984 0.011023 -0.005709 -0.000487 -0.005389 19 H -0.003519 0.054441 -0.025760 -0.000701 0.000016 0.002928 20 H 0.004046 -0.142561 0.096136 0.031457 0.003121 -0.005196 21 C 0.343776 -0.350081 0.173436 -0.014507 0.006343 -0.131712 22 H -0.016523 -0.030014 0.000180 -0.005035 0.001460 -0.006715 23 H -0.016523 -0.030014 0.000180 -0.005035 0.001460 -0.006715 24 H 0.003377 0.010707 -0.008597 0.002706 -0.000368 0.008959 7 8 9 10 11 12 1 N -0.041859 -0.002936 -0.000017 0.000382 -0.000265 0.038656 2 C 0.197878 -0.140316 0.031913 -0.003517 0.033573 -0.240129 3 C -0.536207 0.016651 0.004110 0.032666 -0.064072 0.574963 4 C -0.472750 -0.003198 0.019939 -0.082695 0.417218 -0.032757 5 C 0.156652 0.028502 -0.058748 0.442271 -0.061236 0.026269 6 C -0.285821 -0.017219 0.406178 -0.079607 0.020783 -0.013331 7 C 6.827404 0.464070 -0.058222 0.037455 -0.000802 -0.013922 8 H 0.464070 0.552217 -0.005334 -0.000357 0.000088 -0.000343 9 H -0.058222 -0.005334 0.541219 -0.004667 -0.000324 0.000082 10 H 0.037455 -0.000357 -0.004667 0.538003 -0.004699 -0.000328 11 H -0.000802 0.000088 -0.000324 -0.004699 0.541104 -0.005025 12 H -0.013922 -0.000343 0.000082 -0.000328 -0.005025 0.552499 13 C -0.013704 0.001691 0.000027 0.000136 0.000357 -0.000815 14 H -0.025180 0.000088 0.000004 -0.000000 0.000002 0.000379 15 H -0.025430 0.000060 -0.000001 0.000001 0.000018 -0.000260 16 H 0.018905 -0.000045 -0.000000 0.000000 -0.000000 -0.000142 17 C -0.013704 0.001691 0.000027 0.000136 0.000357 -0.000815 18 H -0.025180 0.000088 0.000004 -0.000000 0.000002 0.000379 19 H 0.018905 -0.000045 -0.000000 0.000000 -0.000000 -0.000142 20 H -0.025430 0.000060 -0.000001 0.000001 0.000018 -0.000260 21 C -0.001168 -0.008295 0.000926 0.000024 0.000039 0.003694 22 H 0.020955 -0.002269 0.000028 -0.000000 -0.000001 0.000081 23 H 0.020955 -0.002269 0.000028 -0.000000 -0.000001 0.000081 24 H 0.012618 0.000887 0.000001 -0.000000 -0.000000 0.000022 13 14 15 16 17 18 1 N 0.320769 -0.022609 0.004046 -0.003519 0.320769 -0.022609 2 C -0.286706 0.019984 -0.142561 0.054441 -0.286706 0.019984 3 C 0.127429 0.011023 0.096136 -0.025760 0.127429 0.011023 4 C -0.028856 -0.005709 0.031457 -0.000701 -0.028856 -0.005709 5 C 0.008534 -0.000487 0.003121 0.000016 0.008534 -0.000487 6 C -0.061816 -0.005389 -0.005196 0.002928 -0.061816 -0.005389 7 C -0.013704 -0.025180 -0.025430 0.018905 -0.013704 -0.025180 8 H 0.001691 0.000088 0.000060 -0.000045 0.001691 0.000088 9 H 0.000027 0.000004 -0.000001 -0.000000 0.000027 0.000004 10 H 0.000136 -0.000000 0.000001 0.000000 0.000136 -0.000000 11 H 0.000357 0.000002 0.000018 -0.000000 0.000357 0.000002 12 H -0.000815 0.000379 -0.000260 -0.000142 -0.000815 0.000379 13 C 5.225368 0.408983 0.406078 0.377655 -0.168744 0.011423 14 H 0.408983 0.457967 -0.016249 -0.020843 0.011423 -0.000243 15 H 0.406078 -0.016249 0.477606 -0.021333 -0.005419 0.000233 16 H 0.377655 -0.020843 -0.021333 0.477458 -0.021092 0.000210 17 C -0.168744 0.011423 -0.005419 -0.021092 5.225368 0.408983 18 H 0.011423 -0.000243 0.000233 0.000210 0.408983 0.457967 19 H -0.021092 0.000210 -0.000137 -0.002027 0.377655 -0.020843 20 H -0.005419 0.000233 -0.000759 -0.000137 0.406078 -0.016249 21 C -0.083842 -0.009487 0.013897 -0.020407 -0.083842 -0.009487 22 H 0.016901 0.000066 -0.000234 0.000128 -0.015280 0.001342 23 H -0.015280 0.001342 0.000226 -0.000655 0.016901 0.000066 24 H -0.022346 0.000024 0.000392 -0.001119 -0.022346 0.000024 19 20 21 22 23 24 1 N -0.003519 0.004046 0.343776 -0.016523 -0.016523 0.003377 2 C 0.054441 -0.142561 -0.350081 -0.030014 -0.030014 0.010707 3 C -0.025760 0.096136 0.173436 0.000180 0.000180 -0.008597 4 C -0.000701 0.031457 -0.014507 -0.005035 -0.005035 0.002706 5 C 0.000016 0.003121 0.006343 0.001460 0.001460 -0.000368 6 C 0.002928 -0.005196 -0.131712 -0.006715 -0.006715 0.008959 7 C 0.018905 -0.025430 -0.001168 0.020955 0.020955 0.012618 8 H -0.000045 0.000060 -0.008295 -0.002269 -0.002269 0.000887 9 H -0.000000 -0.000001 0.000926 0.000028 0.000028 0.000001 10 H 0.000000 0.000001 0.000024 -0.000000 -0.000000 -0.000000 11 H -0.000000 0.000018 0.000039 -0.000001 -0.000001 -0.000000 12 H -0.000142 -0.000260 0.003694 0.000081 0.000081 0.000022 13 C -0.021092 -0.005419 -0.083842 0.016901 -0.015280 -0.022346 14 H 0.000210 0.000233 -0.009487 0.000066 0.001342 0.000024 15 H -0.000137 -0.000759 0.013897 -0.000234 0.000226 0.000392 16 H -0.002027 -0.000137 -0.020407 0.000128 -0.000655 -0.001119 17 C 0.377655 0.406078 -0.083842 -0.015280 0.016901 -0.022346 18 H -0.020843 -0.016249 -0.009487 0.001342 0.000066 0.000024 19 H 0.477458 -0.021333 -0.020407 -0.000655 0.000128 -0.001119 20 H -0.021333 0.477606 0.013897 0.000226 -0.000234 0.000392 21 C -0.020407 0.013897 5.238221 0.418031 0.418031 0.393089 22 H -0.000655 0.000226 0.418031 0.468206 -0.023361 -0.019268 23 H 0.000128 -0.000234 0.418031 -0.023361 0.468206 -0.019268 24 H -0.001119 0.000392 0.393089 -0.019268 -0.019268 0.462342 Mulliken charges: 1 1 N -0.267776 2 C 0.360262 3 C -0.021462 4 C -0.278599 5 C 0.043008 6 C -0.225605 7 C -0.236417 8 H 0.116533 9 H 0.122830 10 H 0.124798 11 H 0.122866 12 H 0.111163 13 C -0.196732 14 H 0.194470 15 H 0.184310 16 H 0.186039 17 C -0.196732 18 H 0.194470 19 H 0.186039 20 H 0.184310 21 C -0.290168 22 H 0.191750 23 H 0.191750 24 H 0.198895 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.267776 2 C 0.360262 3 C 0.089702 4 C -0.155733 5 C 0.167805 6 C -0.102775 7 C -0.119885 13 C 0.368087 17 C 0.368087 21 C 0.292227 Electronic spatial extent (au): = 1500.3773 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4753 Y= -4.0358 Z= 0.0000 Tot= 4.2970 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.3073 YY= -34.3654 ZZ= -57.1630 XY= 4.8445 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3046 YY= 11.2465 ZZ= -11.5511 XY= 4.8445 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.1597 YYY= -7.2878 ZZZ= -0.0000 XYY= -1.9002 XXY= -2.1819 XXZ= 0.0000 XZZ= -5.3738 YZZ= -19.5408 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -480.7168 YYYY= -988.5707 ZZZZ= -204.3417 XXXY= -108.9108 XXXZ= -0.0000 YYYX= -99.1087 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -248.1778 XXZZ= -133.5487 YYZZ= -235.1476 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -49.4690 N-N= 5.403658534542D+02 E-N=-2.008873629766D+03 KE= 4.041661332762D+02 Symmetry A' KE= 3.532461980230D+02 Symmetry A" KE= 5.091993525315D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000004687 -0.000000000 -0.000004593 2 6 0.000001364 0.000000000 -0.000042267 3 6 -0.000000811 0.000000000 -0.000006944 4 6 0.000027486 0.000000000 0.000016869 5 6 0.000003952 0.000000000 -0.000008651 6 6 0.000007869 0.000000000 -0.000025971 7 6 0.000000606 -0.000000000 0.000046152 8 1 0.000008243 0.000000000 -0.000014390 9 1 0.000001071 -0.000000000 0.000007777 10 1 -0.000008563 -0.000000000 -0.000000709 11 1 -0.000010636 -0.000000000 -0.000006164 12 1 -0.000017625 -0.000000000 0.000001843 13 6 -0.000012915 0.000007307 0.000016712 14 1 0.000002512 -0.000007940 0.000005839 15 1 -0.000001134 0.000002078 0.000011602 16 1 -0.000016081 -0.000004859 0.000001360 17 6 -0.000012915 -0.000007307 0.000016712 18 1 0.000002512 0.000007940 0.000005839 19 1 -0.000016081 0.000004859 0.000001360 20 1 -0.000001134 -0.000002078 0.000011602 21 6 0.000075061 0.000000000 -0.000065319 22 1 -0.000013048 -0.000107749 0.000015247 23 1 -0.000013048 0.000107749 0.000015247 24 1 -0.000001998 -0.000000000 0.000000847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107749 RMS 0.000024364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099602 RMS 0.000019280 Search for a local minimum. Step number 1 out of a maximum of 133 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 0.00230 0.00230 0.00282 0.01434 Eigenvalues --- 0.02199 0.02206 0.02217 0.02217 0.02222 Eigenvalues --- 0.02226 0.02238 0.02243 0.04919 0.05097 Eigenvalues --- 0.05235 0.05731 0.05803 0.05803 0.05885 Eigenvalues --- 0.05885 0.05979 0.14611 0.15224 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.23493 0.25000 0.30995 0.30995 0.31064 Eigenvalues --- 0.31698 0.35028 0.35028 0.35150 0.35150 Eigenvalues --- 0.35151 0.35261 0.35261 0.35406 0.35406 Eigenvalues --- 0.35705 0.35709 0.35709 0.35767 0.36113 Eigenvalues --- 0.42704 0.43017 0.46887 0.47295 0.47425 Eigenvalues --- 0.47734 RFO step: Lambda=-2.37241922D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00041764 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 5.86D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85890 -0.00003 0.00000 -0.00010 -0.00010 2.85879 R2 2.86023 -0.00003 0.00000 -0.00009 -0.00009 2.86014 R3 2.86023 -0.00003 0.00000 -0.00009 -0.00009 2.86014 R4 2.84700 -0.00003 0.00000 -0.00009 -0.00009 2.84691 R5 2.63091 -0.00001 0.00000 -0.00001 -0.00001 2.63090 R6 2.62272 -0.00001 0.00000 -0.00002 -0.00002 2.62271 R7 2.62336 0.00000 0.00000 0.00000 0.00000 2.62337 R8 2.04447 -0.00002 0.00000 -0.00004 -0.00004 2.04443 R9 2.62877 -0.00000 0.00000 -0.00000 -0.00000 2.62877 R10 2.04546 -0.00001 0.00000 -0.00003 -0.00003 2.04542 R11 2.62106 -0.00000 0.00000 -0.00000 -0.00000 2.62106 R12 2.04540 -0.00000 0.00000 -0.00000 -0.00000 2.04540 R13 2.63365 -0.00002 0.00000 -0.00004 -0.00004 2.63361 R14 2.04539 0.00000 0.00000 0.00001 0.00001 2.04540 R15 2.03905 -0.00000 0.00000 -0.00000 -0.00000 2.03904 R16 2.05431 -0.00001 0.00000 -0.00002 -0.00002 2.05430 R17 2.05020 0.00000 0.00000 0.00001 0.00001 2.05021 R18 2.05629 -0.00000 0.00000 -0.00000 -0.00000 2.05629 R19 2.05431 -0.00001 0.00000 -0.00002 -0.00002 2.05430 R20 2.05629 -0.00000 0.00000 -0.00000 -0.00000 2.05629 R21 2.05020 0.00000 0.00000 0.00001 0.00001 2.05021 R22 2.05253 0.00010 0.00000 0.00028 0.00028 2.05281 R23 2.05253 0.00010 0.00000 0.00028 0.00028 2.05281 R24 2.05431 -0.00000 0.00000 -0.00000 -0.00000 2.05430 A1 1.91511 -0.00002 0.00000 -0.00019 -0.00019 1.91492 A2 1.91511 -0.00002 0.00000 -0.00019 -0.00019 1.91492 A3 1.96906 0.00004 0.00000 0.00033 0.00033 1.96940 A4 1.91158 0.00004 0.00000 0.00027 0.00027 1.91185 A5 1.87589 -0.00002 0.00000 -0.00011 -0.00011 1.87579 A6 1.87589 -0.00002 0.00000 -0.00011 -0.00011 1.87579 A7 2.06099 -0.00004 0.00000 -0.00015 -0.00015 2.06084 A8 2.11481 0.00004 0.00000 0.00017 0.00017 2.11498 A9 2.10738 -0.00000 0.00000 -0.00002 -0.00002 2.10737 A10 2.08545 0.00001 0.00000 0.00006 0.00006 2.08551 A11 2.12551 -0.00001 0.00000 -0.00008 -0.00008 2.12543 A12 2.07223 0.00000 0.00000 0.00002 0.00002 2.07225 A13 2.10026 -0.00002 0.00000 -0.00008 -0.00008 2.10019 A14 2.08222 0.00001 0.00000 0.00003 0.00003 2.08226 A15 2.10070 0.00001 0.00000 0.00004 0.00004 2.10074 A16 2.08858 0.00000 0.00000 0.00002 0.00002 2.08861 A17 2.09664 0.00001 0.00000 0.00004 0.00004 2.09668 A18 2.09796 -0.00001 0.00000 -0.00006 -0.00006 2.09790 A19 2.10494 0.00001 0.00000 0.00003 0.00003 2.10497 A20 2.10085 -0.00001 0.00000 -0.00006 -0.00006 2.10079 A21 2.07739 0.00000 0.00000 0.00003 0.00003 2.07743 A22 2.07976 -0.00000 0.00000 -0.00002 -0.00002 2.07974 A23 2.13658 -0.00002 0.00000 -0.00009 -0.00009 2.13648 A24 2.06685 0.00002 0.00000 0.00011 0.00011 2.06696 A25 1.89175 -0.00001 0.00000 -0.00008 -0.00008 1.89167 A26 1.90983 -0.00000 0.00000 0.00001 0.00001 1.90984 A27 1.89378 -0.00001 0.00000 -0.00007 -0.00007 1.89371 A28 1.91844 0.00000 0.00000 -0.00003 -0.00003 1.91841 A29 1.92975 0.00001 0.00000 0.00002 0.00002 1.92977 A30 1.91981 0.00001 0.00000 0.00016 0.00016 1.91996 A31 1.89175 -0.00001 0.00000 -0.00008 -0.00008 1.89167 A32 1.89378 -0.00001 0.00000 -0.00007 -0.00007 1.89371 A33 1.90983 -0.00000 0.00000 0.00001 0.00001 1.90984 A34 1.92975 0.00001 0.00000 0.00002 0.00002 1.92977 A35 1.91844 0.00000 0.00000 -0.00003 -0.00003 1.91841 A36 1.91981 0.00001 0.00000 0.00016 0.00016 1.91996 A37 1.91099 -0.00003 0.00000 -0.00016 -0.00016 1.91083 A38 1.91099 -0.00003 0.00000 -0.00016 -0.00016 1.91083 A39 1.87913 0.00001 0.00000 -0.00003 -0.00003 1.87910 A40 1.93217 0.00005 0.00000 0.00046 0.00046 1.93263 A41 1.91489 0.00000 0.00000 -0.00006 -0.00006 1.91483 A42 1.91489 0.00000 0.00000 -0.00006 -0.00006 1.91483 D1 -1.05055 -0.00001 0.00000 -0.00005 -0.00005 -1.05060 D2 2.09104 -0.00001 0.00000 -0.00005 -0.00005 2.09099 D3 1.05055 0.00001 0.00000 0.00005 0.00005 1.05060 D4 -2.09104 0.00001 0.00000 0.00005 0.00005 -2.09099 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D7 -1.03352 -0.00001 0.00000 0.00055 0.00055 -1.03297 D8 1.05849 -0.00002 0.00000 0.00046 0.00046 1.05895 D9 -3.12982 -0.00001 0.00000 0.00062 0.00062 -3.12921 D10 -3.13676 0.00000 0.00000 0.00073 0.00073 -3.13603 D11 -1.04475 -0.00000 0.00000 0.00065 0.00065 -1.04411 D12 1.05012 0.00001 0.00000 0.00080 0.00080 1.05091 D13 1.11353 0.00001 0.00000 0.00077 0.00077 1.11431 D14 -3.07765 0.00001 0.00000 0.00069 0.00069 -3.07696 D15 -0.98277 0.00002 0.00000 0.00084 0.00084 -0.98193 D16 1.03352 0.00001 0.00000 -0.00055 -0.00055 1.03297 D17 3.12982 0.00001 0.00000 -0.00062 -0.00062 3.12921 D18 -1.05849 0.00002 0.00000 -0.00046 -0.00046 -1.05895 D19 3.13676 -0.00000 0.00000 -0.00073 -0.00073 3.13603 D20 -1.05012 -0.00001 0.00000 -0.00080 -0.00080 -1.05091 D21 1.04475 0.00000 0.00000 -0.00065 -0.00065 1.04411 D22 -1.11353 -0.00001 0.00000 -0.00077 -0.00077 -1.11431 D23 0.98277 -0.00002 0.00000 -0.00084 -0.00084 0.98193 D24 3.07765 -0.00001 0.00000 -0.00069 -0.00069 3.07696 D25 -1.06066 -0.00001 0.00000 -0.00018 -0.00018 -1.06084 D26 1.06066 0.00001 0.00000 0.00018 0.00018 1.06084 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.10902 0.00000 0.00000 -0.00008 -0.00008 3.10894 D29 -1.05284 0.00003 0.00000 0.00029 0.00029 -1.05255 D30 1.02809 0.00002 0.00000 0.00010 0.00010 1.02820 D31 1.05284 -0.00003 0.00000 -0.00029 -0.00029 1.05255 D32 -3.10902 -0.00000 0.00000 0.00008 0.00008 -3.10894 D33 -1.02809 -0.00002 0.00000 -0.00010 -0.00010 -1.02820 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D36 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D38 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D39 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D40 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D41 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D42 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D43 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D44 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D45 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D48 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D52 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D53 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D54 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D55 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D56 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D57 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001680 0.001800 YES RMS Displacement 0.000418 0.001200 YES Predicted change in Energy=-1.186233D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5129 -DE/DX = 0.0 ! ! R2 R(1,13) 1.5136 -DE/DX = 0.0 ! ! R3 R(1,17) 1.5136 -DE/DX = 0.0 ! ! R4 R(1,21) 1.5066 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3922 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3879 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3882 -DE/DX = 0.0 ! ! R8 R(3,12) 1.0819 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3911 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0824 -DE/DX = 0.0 ! ! R11 R(5,6) 1.387 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0824 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3937 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0824 -DE/DX = 0.0 ! ! R15 R(7,8) 1.079 -DE/DX = 0.0 ! ! R16 R(13,14) 1.0871 -DE/DX = 0.0 ! ! R17 R(13,15) 1.0849 -DE/DX = 0.0 ! ! R18 R(13,16) 1.0881 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0871 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0881 -DE/DX = 0.0 ! ! R21 R(17,20) 1.0849 -DE/DX = 0.0 ! ! R22 R(21,22) 1.0861 -DE/DX = 0.0001 ! ! R23 R(21,23) 1.0861 -DE/DX = 0.0001 ! ! R24 R(21,24) 1.0871 -DE/DX = 0.0 ! ! A1 A(2,1,13) 109.7278 -DE/DX = 0.0 ! ! A2 A(2,1,17) 109.7278 -DE/DX = 0.0 ! ! A3 A(2,1,21) 112.8191 -DE/DX = 0.0 ! ! A4 A(13,1,17) 109.5252 -DE/DX = 0.0 ! ! A5 A(13,1,21) 107.4808 -DE/DX = 0.0 ! ! A6 A(17,1,21) 107.4808 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.0862 -DE/DX = 0.0 ! ! A8 A(1,2,7) 121.1698 -DE/DX = 0.0 ! ! A9 A(3,2,7) 120.7441 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.4872 -DE/DX = 0.0 ! ! A11 A(2,3,12) 121.7825 -DE/DX = 0.0 ! ! A12 A(4,3,12) 118.7303 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.3361 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.3027 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.3613 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.667 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.1288 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.2043 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.6044 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.3698 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.0258 -DE/DX = 0.0 ! ! A22 A(2,7,6) 119.1613 -DE/DX = 0.0 ! ! A23 A(2,7,8) 122.4169 -DE/DX = 0.0 ! ! A24 A(6,7,8) 118.4218 -DE/DX = 0.0 ! ! A25 A(1,13,14) 108.3896 -DE/DX = 0.0 ! ! A26 A(1,13,15) 109.4251 -DE/DX = 0.0 ! ! A27 A(1,13,16) 108.5056 -DE/DX = 0.0 ! ! A28 A(14,13,15) 109.9187 -DE/DX = 0.0 ! ! A29 A(14,13,16) 110.5663 -DE/DX = 0.0 ! ! A30 A(15,13,16) 109.9969 -DE/DX = 0.0 ! ! A31 A(1,17,18) 108.3896 -DE/DX = 0.0 ! ! A32 A(1,17,19) 108.5056 -DE/DX = 0.0 ! ! A33 A(1,17,20) 109.4251 -DE/DX = 0.0 ! ! A34 A(18,17,19) 110.5663 -DE/DX = 0.0 ! ! A35 A(18,17,20) 109.9187 -DE/DX = 0.0 ! ! A36 A(19,17,20) 109.9969 -DE/DX = 0.0 ! ! A37 A(1,21,22) 109.4919 -DE/DX = 0.0 ! ! A38 A(1,21,23) 109.4919 -DE/DX = 0.0 ! ! A39 A(1,21,24) 107.6662 -DE/DX = 0.0 ! ! A40 A(22,21,23) 110.705 -DE/DX = 0.0 ! ! A41 A(22,21,24) 109.715 -DE/DX = 0.0 ! ! A42 A(23,21,24) 109.715 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) -60.192 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) 119.808 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) 60.192 -DE/DX = 0.0 ! ! D4 D(17,1,2,7) -119.808 -DE/DX = 0.0 ! ! D5 D(21,1,2,3) 180.0 -DE/DX = 0.0 ! ! D6 D(21,1,2,7) 0.0 -DE/DX = 0.0 ! ! D7 D(2,1,13,14) -59.2162 -DE/DX = 0.0 ! ! D8 D(2,1,13,15) 60.647 -DE/DX = 0.0 ! ! D9 D(2,1,13,16) -179.3256 -DE/DX = 0.0 ! ! D10 D(17,1,13,14) -179.7231 -DE/DX = 0.0 ! ! D11 D(17,1,13,15) -59.86 -DE/DX = 0.0 ! ! D12 D(17,1,13,16) 60.1674 -DE/DX = 0.0 ! ! D13 D(21,1,13,14) 63.8008 -DE/DX = 0.0 ! ! D14 D(21,1,13,15) -176.3361 -DE/DX = 0.0 ! ! D15 D(21,1,13,16) -56.3087 -DE/DX = 0.0 ! ! D16 D(2,1,17,18) 59.2162 -DE/DX = 0.0 ! ! D17 D(2,1,17,19) 179.3256 -DE/DX = 0.0 ! ! D18 D(2,1,17,20) -60.647 -DE/DX = 0.0 ! ! D19 D(13,1,17,18) 179.7231 -DE/DX = 0.0 ! ! D20 D(13,1,17,19) -60.1674 -DE/DX = 0.0 ! ! D21 D(13,1,17,20) 59.86 -DE/DX = 0.0 ! ! D22 D(21,1,17,18) -63.8008 -DE/DX = 0.0 ! ! D23 D(21,1,17,19) 56.3087 -DE/DX = 0.0 ! ! D24 D(21,1,17,20) 176.3361 -DE/DX = 0.0 ! ! D25 D(2,1,21,22) -60.7715 -DE/DX = 0.0 ! ! D26 D(2,1,21,23) 60.7715 -DE/DX = 0.0 ! ! D27 D(2,1,21,24) 180.0 -DE/DX = 0.0 ! ! D28 D(13,1,21,22) 178.1338 -DE/DX = 0.0 ! ! D29 D(13,1,21,23) -60.3232 -DE/DX = 0.0 ! ! D30 D(13,1,21,24) 58.9053 -DE/DX = 0.0 ! ! D31 D(17,1,21,22) 60.3232 -DE/DX = 0.0 ! ! D32 D(17,1,21,23) -178.1338 -DE/DX = 0.0 ! ! D33 D(17,1,21,24) -58.9053 -DE/DX = 0.0 ! ! D34 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D35 D(1,2,3,12) 0.0 -DE/DX = 0.0 ! ! D36 D(7,2,3,4) 0.0 -DE/DX = 0.0 ! ! D37 D(7,2,3,12) 180.0 -DE/DX = 0.0 ! ! D38 D(1,2,7,6) 180.0 -DE/DX = 0.0 ! ! D39 D(1,2,7,8) 0.0 -DE/DX = 0.0 ! ! D40 D(3,2,7,6) 0.0 -DE/DX = 0.0 ! ! D41 D(3,2,7,8) 180.0 -DE/DX = 0.0 ! ! D42 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D43 D(2,3,4,11) 180.0 -DE/DX = 0.0 ! ! D44 D(12,3,4,5) 180.0 -DE/DX = 0.0 ! ! D45 D(12,3,4,11) 0.0 -DE/DX = 0.0 ! ! D46 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D47 D(3,4,5,10) 180.0 -DE/DX = 0.0 ! ! D48 D(11,4,5,6) 180.0 -DE/DX = 0.0 ! ! D49 D(11,4,5,10) 0.0 -DE/DX = 0.0 ! ! D50 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D51 D(4,5,6,9) 180.0 -DE/DX = 0.0 ! ! D52 D(10,5,6,7) 180.0 -DE/DX = 0.0 ! ! D53 D(10,5,6,9) 0.0 -DE/DX = 0.0 ! ! D54 D(5,6,7,2) 0.0 -DE/DX = 0.0 ! ! D55 D(5,6,7,8) 180.0 -DE/DX = 0.0 ! ! D56 D(9,6,7,2) 180.0 -DE/DX = 0.0 ! ! D57 D(9,6,7,8) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.000000 2 6 0 0.000000 -0.000000 1.512864 3 6 0 1.228270 -0.000000 2.168319 4 6 0 1.262213 -0.000000 3.556128 5 6 0 0.079135 -0.000000 4.287872 6 6 0 -1.138681 -0.000000 3.624010 7 6 0 -1.187527 -0.000000 2.231200 8 1 0 -2.153904 -0.000000 1.751207 9 1 0 -2.066121 -0.000000 4.182029 10 1 0 0.109515 -0.000000 5.369824 11 1 0 2.218794 -0.000000 4.062646 12 1 0 2.163969 0.000000 1.625228 13 6 0 0.708226 1.236233 -0.510908 14 1 0 0.188305 2.111527 -0.129695 15 1 0 1.735033 1.234524 -0.160595 16 1 0 0.686162 1.222152 -1.598737 17 6 0 0.708226 -1.236233 -0.510908 18 1 0 0.188305 -2.111527 -0.129695 19 1 0 0.686162 -1.222152 -1.598737 20 1 0 1.735033 -1.234524 -0.160595 21 6 0 -1.388654 -0.000000 -0.584281 22 1 0 -1.916605 -0.893538 -0.264000 23 1 0 -1.916605 0.893538 -0.264000 24 1 0 -1.291019 0.000000 -1.666980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.512864 0.000000 3 C 2.492038 1.392217 0.000000 4 C 3.773490 2.401689 1.388225 0.000000 5 C 4.288602 2.776136 2.411020 1.391087 0.000000 6 C 3.798690 2.398652 2.778758 2.401854 1.387007 7 C 2.527543 1.387886 2.416615 2.785078 2.415436 8 H 2.775974 2.167051 3.407798 3.863625 3.379517 9 H 4.664571 3.375396 3.861094 3.386674 2.147866 10 H 5.370940 3.858514 3.391349 2.149001 1.082378 11 H 4.629054 3.380005 2.137666 1.082409 2.151481 12 H 2.706313 2.166884 1.081887 2.131089 3.381746 13 C 1.513566 2.474977 2.996159 4.286719 4.995229 14 H 2.123871 2.681792 3.289520 4.381452 4.897486 15 H 2.135457 2.708293 2.684156 3.944824 4.904580 16 H 2.126131 3.412702 3.997279 5.328989 6.042706 17 C 1.513566 2.474977 2.996159 4.286719 4.995229 18 H 2.123871 2.681792 3.289520 4.381452 4.897486 19 H 2.126131 3.412702 3.997279 5.328989 6.042706 20 H 2.135457 2.708293 2.684156 3.944824 4.904580 21 C 1.506567 2.515229 3.798038 4.916308 5.088446 22 H 2.131075 2.762071 4.074902 5.049424 5.049845 23 H 2.131075 2.762071 4.074902 5.049424 5.049845 24 H 2.108448 3.431930 4.588718 5.813765 6.110449 6 7 8 9 10 6 C 0.000000 7 C 1.393666 0.000000 8 H 2.130274 1.079017 0.000000 9 H 1.082372 2.139547 2.432406 0.000000 10 H 2.146126 3.396067 4.268190 2.478759 0.000000 11 H 3.386007 3.867456 4.946033 4.286578 2.481486 12 H 3.860392 3.405837 4.319710 4.942762 4.271156 13 C 4.694346 3.555461 3.851912 5.590074 6.039017 14 H 4.506634 3.453301 3.671823 5.303957 5.891474 15 H 4.909737 3.973171 4.505870 5.901797 5.895073 16 H 5.665757 4.435401 4.558701 6.518126 7.098381 17 C 4.694346 3.555461 3.851912 5.590074 6.039017 18 H 4.506634 3.453301 3.671823 5.303957 5.891474 19 H 5.665757 4.435401 4.558701 6.518126 7.098381 20 H 4.909737 3.973171 4.505870 5.901797 5.895073 21 C 4.215709 2.822656 2.457664 4.814216 6.139696 22 H 4.064505 2.748816 2.217156 4.537394 6.053391 23 H 4.064505 2.748816 2.217156 4.537394 6.053391 24 H 5.293183 3.899554 3.525419 5.900144 7.174824 11 12 13 14 15 11 H 0.000000 12 H 2.438034 0.000000 13 C 4.972674 2.865404 0.000000 14 H 5.114407 3.382536 1.087096 0.000000 15 H 4.426493 2.212962 1.084922 1.778329 0.000000 16 H 5.991150 3.751203 1.088144 1.787996 1.780038 17 C 4.972674 2.865404 2.472467 3.409273 2.698461 18 H 5.114407 3.382536 3.409273 4.223054 3.686377 19 H 5.991150 3.751203 2.688404 3.676868 3.033750 20 H 4.426493 2.212962 2.698461 3.686377 2.469047 21 C 5.882824 4.183666 2.435274 2.674321 3.385407 22 H 6.051431 4.584614 3.389193 3.671389 4.227742 23 H 6.051431 4.584614 2.658598 2.435608 3.668982 24 H 6.719183 4.772377 2.619496 3.001698 3.598644 16 17 18 19 20 16 H 0.000000 17 C 2.688404 0.000000 18 H 3.676868 1.087096 0.000000 19 H 2.444304 1.088144 1.787996 0.000000 20 H 3.033750 1.084922 1.778329 1.780038 0.000000 21 C 2.612975 2.435274 2.674321 2.612975 3.385407 22 H 3.609995 2.658598 2.435608 2.943451 3.668982 23 H 2.943451 3.389193 3.671389 3.609995 4.227742 24 H 2.325416 2.619496 3.001698 2.325416 3.598644 21 22 23 24 21 C 0.000000 22 H 1.086150 0.000000 23 H 1.086150 1.787075 0.000000 24 H 1.087093 1.777110 1.777110 0.000000 Stoichiometry C9H14N(1+) Framework group CS[SG(C7H6N),X(C2H8)] Deg. of freedom 40 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.490456 -1.320990 -0.000000 2 6 0 0.009260 0.106960 0.000000 3 6 0 1.385093 0.319914 -0.000000 4 6 0 1.875540 1.618617 -0.000000 5 6 0 1.000569 2.700073 0.000000 6 6 0 -0.368175 2.475731 0.000000 7 6 0 -0.874339 1.177231 0.000000 8 1 0 -1.945023 1.043384 0.000000 9 1 0 -1.059240 3.308773 0.000000 10 1 0 1.386624 3.711262 0.000000 11 1 0 2.945739 1.780736 -0.000000 12 1 0 2.088885 -0.501766 -0.000000 13 6 0 0.009260 -2.037157 -1.236233 14 1 0 -0.355560 -1.505606 -2.111527 15 1 0 1.094146 -2.045672 -1.234524 16 1 0 -0.370888 -3.056640 -1.222152 17 6 0 0.009260 -2.037157 1.236233 18 1 0 -0.355560 -1.505606 2.111527 19 1 0 -0.370888 -3.056640 1.222152 20 1 0 1.094146 -2.045672 1.234524 21 6 0 -1.994163 -1.413789 0.000000 22 1 0 -2.386689 -0.937097 0.893538 23 1 0 -2.386689 -0.937097 -0.893538 24 1 0 -2.259636 -2.467969 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6189130 0.9725763 0.8341140 B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: N C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,2,B6,3,A5,4,D4,0 H,7,B7,2,A6,3,D5,0 H,6,B8,5,A7,4,D6,0 H,5,B9,6,A8,7,D7,0 H,4,B10,5,A9,6,D8,0 H,3,B11,4,A10,5,D9,0 C,1,B12,2,A11,3,D10,0 H,13,B13,1,A12,2,D11,0 H,13,B14,1,A13,2,D12,0 H,13,B15,1,A14,2,D13,0 C,1,B16,2,A15,3,D14,0 H,17,B17,1,A16,2,D15,0 H,17,B18,1,A17,2,D16,0 H,17,B19,1,A18,2,D17,0 C,1,B20,2,A19,3,D18,0 H,21,B21,1,A20,2,D19,0 H,21,B22,1,A21,2,D20,0 H,21,B23,1,A22,2,D21,0 Variables: B1=1.51286437 B2=1.39221678 B3=1.38822488 B4=1.39108679 B5=1.38700731 B6=1.38788561 B7=1.07901733 B8=1.08237214 B9=1.08237786 B10=1.08240872 B11=1.08188683 B12=1.51356639 B13=1.0870965 B14=1.08492159 B15=1.08814395 B16=1.51356639 B17=1.0870965 B18=1.08814395 B19=1.08492159 B20=1.50656707 B21=1.0861499 B22=1.0861499 B23=1.0870928 A1=118.0861679 A2=119.4872205 A3=120.3360923 A4=119.6669664 A5=120.7440529 A6=122.4169453 A7=120.3697733 A8=120.2042529 A9=120.3612536 A10=118.7303039 A11=109.72780766 A12=108.38956018 A13=109.42508141 A14=108.50559511 A15=109.72780766 A16=108.38956018 A17=108.50559511 A18=109.42508141 A19=112.8190886 A20=109.49185183 A21=109.49185183 A22=107.6662471 D1=180. D2=0. D3=0. D4=0. D5=180. D6=180. D7=180. D8=180. D9=180. D10=-60.1920381 D11=-59.2161511 D12=60.64696772 D13=-179.32562529 D14=60.1920381 D15=59.2161511 D16=179.32562529 D17=-60.64696772 D18=180. D19=-60.77149371 D20=60.77149371 D21=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C9H14N1(1+)\BESSELMAN\0 4-Aug-2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C9H14 N(+1) N,N,N-trimethylbenzenaminium Cs\\1,1\N,0.,0.0000000009,0.\C,0.,- 0.0000000037,1.512864367\C,1.2282700977,-0.0000000014,2.168318507\C,1. 2622129511,-0.0000000055,3.5561283604\C,0.0791349991,-0.0000000118,4.2 878721758\C,-1.1386814484,-0.000000014,3.6240104513\C,-1.1875268029,-0 .00000001,2.231200336\H,-2.1539041241,-0.0000000119,1.7512073493\H,-2. 0661211902,-0.000000019,4.1820292377\H,0.1095147093,-0.000000015,5.369 8236075\H,2.2187944153,-0.0000000037,4.0626464083\H,2.1639689491,0.000 0000035,1.6252284788\C,0.7082256899,1.2362334021,-0.5109075804\H,0.188 3053562,2.1115270466,-0.1296954601\H,1.735032801,1.2345236635,-0.16059 47285\H,0.6861618868,1.2221522072,-1.5987366836\C,0.7082256985,-1.2362 333922,-0.5109075879\H,0.1883053709,-2.1115270426,-0.129695473\H,0.686 1618953,-1.2221521908,-1.5987366911\H,1.7350328096,-1.2345236486,-0.16 0594736\C,-1.388654085,-0.0000000021,-0.5842808962\H,-1.916605421,-0.8 935376071,-0.2640004724\H,-1.9166054273,0.8935375972,-0.264000467\H,-1 .2910191646,0.0000000015,-1.6669803877\\Version=ES64L-G16RevC.01\State =1-A'\HF=-406.0080604\RMSD=4.876e-09\RMSF=2.436e-05\Dipole=-0.0233742, 0.,-1.6903994\Quadrupole=-1.1318113,-8.5879655,9.7197768,0.,0.2795335, 0.\PG=CS [SG(C7H6N1),X(C2H8)]\\@ The archive entry for this job was punched. THESE ARE THE TIMES THAT TRY MENS SOULS. THE SUMMER SOLDIER AND THE SUNSHINE PATRIOT WILL IN THIS CRISIS, SHRINK FROM THE SERVICE OF HIS COUNTRY. BUT HE THAT STANDS NOW, DESERVES THE LOVE AND THANKS OF MAN AND WOMAN. TYRANNY, LIKE HELL, IS NOT EASILY CONQUERED, YET WE HAVE THIS CONSOLATION WITH US, THAT THE HARDER THE CONFLICT, THE MORE GLORIOUS THE TRIUMPH. WHAT WE OBTAIN TOO CHEAP, WE ESTEEM TOO LIGHTLY, 'TIS DEARNESS ONLY THAT GIVES EVERYTHING ITS VALUE. -- TOM PAINE Job cpu time: 0 days 0 hours 6 minutes 7.8 seconds. Elapsed time: 0 days 0 hours 6 minutes 9.0 seconds. File lengths (MBytes): RWF= 70 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Sun Aug 4 11:24:41 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=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=2,28=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: "/scratch/webmo-1704971/146445/Gau-2721202.chk" ------------------------------------------ C9H14N(+1) N,N,N-trimethylbenzenaminium Cs ------------------------------------------ Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). N,0,0.,0.0000000009,0. C,0,0.,-0.0000000037,1.512864367 C,0,1.2282700977,-0.0000000014,2.168318507 C,0,1.2622129511,-0.0000000055,3.5561283604 C,0,0.0791349991,-0.0000000118,4.2878721758 C,0,-1.1386814484,-0.000000014,3.6240104513 C,0,-1.1875268029,-0.00000001,2.231200336 H,0,-2.1539041241,-0.0000000119,1.7512073493 H,0,-2.0661211902,-0.000000019,4.1820292377 H,0,0.1095147093,-0.000000015,5.3698236075 H,0,2.2187944153,-0.0000000037,4.0626464083 H,0,2.1639689491,0.0000000035,1.6252284788 C,0,0.7082256899,1.2362334021,-0.5109075804 H,0,0.1883053562,2.1115270466,-0.1296954601 H,0,1.735032801,1.2345236635,-0.1605947285 H,0,0.6861618868,1.2221522072,-1.5987366836 C,0,0.7082256985,-1.2362333922,-0.5109075879 H,0,0.1883053709,-2.1115270426,-0.129695473 H,0,0.6861618953,-1.2221521908,-1.5987366911 H,0,1.7350328096,-1.2345236486,-0.160594736 C,0,-1.388654085,-0.0000000021,-0.5842808962 H,0,-1.916605421,-0.8935376071,-0.2640004724 H,0,-1.9166054273,0.8935375972,-0.264000467 H,0,-1.2910191646,0.0000000015,-1.6669803877 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5129 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.5136 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.5136 calculate D2E/DX2 analytically ! ! R4 R(1,21) 1.5066 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3922 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3879 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3882 calculate D2E/DX2 analytically ! ! R8 R(3,12) 1.0819 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3911 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.0824 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.387 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.0824 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3937 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.0824 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.079 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.0871 calculate D2E/DX2 analytically ! ! R17 R(13,15) 1.0849 calculate D2E/DX2 analytically ! ! R18 R(13,16) 1.0881 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0871 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0881 calculate D2E/DX2 analytically ! ! R21 R(17,20) 1.0849 calculate D2E/DX2 analytically ! ! R22 R(21,22) 1.0861 calculate D2E/DX2 analytically ! ! R23 R(21,23) 1.0861 calculate D2E/DX2 analytically ! ! R24 R(21,24) 1.0871 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 109.7278 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 109.7278 calculate D2E/DX2 analytically ! ! A3 A(2,1,21) 112.8191 calculate D2E/DX2 analytically ! ! A4 A(13,1,17) 109.5252 calculate D2E/DX2 analytically ! ! A5 A(13,1,21) 107.4808 calculate D2E/DX2 analytically ! ! A6 A(17,1,21) 107.4808 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.0862 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 121.1698 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 120.7441 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 119.4872 calculate D2E/DX2 analytically ! ! A11 A(2,3,12) 121.7825 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 118.7303 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.3361 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 119.3027 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 120.3613 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.667 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 120.1288 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 120.2043 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.6044 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 120.3698 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 119.0258 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 119.1613 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 122.4169 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 118.4218 calculate D2E/DX2 analytically ! ! A25 A(1,13,14) 108.3896 calculate D2E/DX2 analytically ! ! A26 A(1,13,15) 109.4251 calculate D2E/DX2 analytically ! ! A27 A(1,13,16) 108.5056 calculate D2E/DX2 analytically ! ! A28 A(14,13,15) 109.9187 calculate D2E/DX2 analytically ! ! A29 A(14,13,16) 110.5663 calculate D2E/DX2 analytically ! ! A30 A(15,13,16) 109.9969 calculate D2E/DX2 analytically ! ! A31 A(1,17,18) 108.3896 calculate D2E/DX2 analytically ! ! A32 A(1,17,19) 108.5056 calculate D2E/DX2 analytically ! ! A33 A(1,17,20) 109.4251 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 110.5663 calculate D2E/DX2 analytically ! ! A35 A(18,17,20) 109.9187 calculate D2E/DX2 analytically ! ! A36 A(19,17,20) 109.9969 calculate D2E/DX2 analytically ! ! A37 A(1,21,22) 109.4919 calculate D2E/DX2 analytically ! ! A38 A(1,21,23) 109.4919 calculate D2E/DX2 analytically ! ! A39 A(1,21,24) 107.6662 calculate D2E/DX2 analytically ! ! A40 A(22,21,23) 110.705 calculate D2E/DX2 analytically ! ! A41 A(22,21,24) 109.715 calculate D2E/DX2 analytically ! ! A42 A(23,21,24) 109.715 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) -60.192 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,7) 119.808 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,3) 60.192 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,7) -119.808 calculate D2E/DX2 analytically ! ! D5 D(21,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D6 D(21,1,2,7) 0.0 calculate D2E/DX2 analytically ! ! D7 D(2,1,13,14) -59.2162 calculate D2E/DX2 analytically ! ! D8 D(2,1,13,15) 60.647 calculate D2E/DX2 analytically ! ! D9 D(2,1,13,16) -179.3256 calculate D2E/DX2 analytically ! ! D10 D(17,1,13,14) -179.7231 calculate D2E/DX2 analytically ! ! D11 D(17,1,13,15) -59.86 calculate D2E/DX2 analytically ! ! D12 D(17,1,13,16) 60.1674 calculate D2E/DX2 analytically ! ! D13 D(21,1,13,14) 63.8008 calculate D2E/DX2 analytically ! ! D14 D(21,1,13,15) -176.3361 calculate D2E/DX2 analytically ! ! D15 D(21,1,13,16) -56.3087 calculate D2E/DX2 analytically ! ! D16 D(2,1,17,18) 59.2162 calculate D2E/DX2 analytically ! ! D17 D(2,1,17,19) 179.3256 calculate D2E/DX2 analytically ! ! D18 D(2,1,17,20) -60.647 calculate D2E/DX2 analytically ! ! D19 D(13,1,17,18) 179.7231 calculate D2E/DX2 analytically ! ! D20 D(13,1,17,19) -60.1674 calculate D2E/DX2 analytically ! ! D21 D(13,1,17,20) 59.86 calculate D2E/DX2 analytically ! ! D22 D(21,1,17,18) -63.8008 calculate D2E/DX2 analytically ! ! D23 D(21,1,17,19) 56.3087 calculate D2E/DX2 analytically ! ! D24 D(21,1,17,20) 176.3361 calculate D2E/DX2 analytically ! ! D25 D(2,1,21,22) -60.7715 calculate D2E/DX2 analytically ! ! D26 D(2,1,21,23) 60.7715 calculate D2E/DX2 analytically ! ! D27 D(2,1,21,24) 180.0 calculate D2E/DX2 analytically ! ! D28 D(13,1,21,22) 178.1338 calculate D2E/DX2 analytically ! ! D29 D(13,1,21,23) -60.3232 calculate D2E/DX2 analytically ! ! D30 D(13,1,21,24) 58.9053 calculate D2E/DX2 analytically ! ! D31 D(17,1,21,22) 60.3232 calculate D2E/DX2 analytically ! ! D32 D(17,1,21,23) -178.1338 calculate D2E/DX2 analytically ! ! D33 D(17,1,21,24) -58.9053 calculate D2E/DX2 analytically ! ! D34 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D35 D(1,2,3,12) 0.0 calculate D2E/DX2 analytically ! ! D36 D(7,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D37 D(7,2,3,12) 180.0 calculate D2E/DX2 analytically ! ! D38 D(1,2,7,6) 180.0 calculate D2E/DX2 analytically ! ! D39 D(1,2,7,8) 0.0 calculate D2E/DX2 analytically ! ! D40 D(3,2,7,6) 0.0 calculate D2E/DX2 analytically ! ! D41 D(3,2,7,8) 180.0 calculate D2E/DX2 analytically ! ! D42 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D43 D(2,3,4,11) 180.0 calculate D2E/DX2 analytically ! ! D44 D(12,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D45 D(12,3,4,11) 0.0 calculate D2E/DX2 analytically ! ! D46 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D47 D(3,4,5,10) 180.0 calculate D2E/DX2 analytically ! ! D48 D(11,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D49 D(11,4,5,10) 0.0 calculate D2E/DX2 analytically ! ! D50 D(4,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D51 D(4,5,6,9) 180.0 calculate D2E/DX2 analytically ! ! D52 D(10,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D53 D(10,5,6,9) 0.0 calculate D2E/DX2 analytically ! ! D54 D(5,6,7,2) 0.0 calculate D2E/DX2 analytically ! ! D55 D(5,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D56 D(9,6,7,2) 180.0 calculate D2E/DX2 analytically ! ! D57 D(9,6,7,8) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 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 7 0 -0.000000 0.000000 0.000000 2 6 0 0.000000 -0.000000 1.512864 3 6 0 1.228270 -0.000000 2.168319 4 6 0 1.262213 -0.000000 3.556128 5 6 0 0.079135 -0.000000 4.287872 6 6 0 -1.138681 -0.000000 3.624010 7 6 0 -1.187527 -0.000000 2.231200 8 1 0 -2.153904 -0.000000 1.751207 9 1 0 -2.066121 -0.000000 4.182029 10 1 0 0.109515 -0.000000 5.369824 11 1 0 2.218794 -0.000000 4.062646 12 1 0 2.163969 0.000000 1.625228 13 6 0 0.708226 1.236233 -0.510908 14 1 0 0.188305 2.111527 -0.129695 15 1 0 1.735033 1.234524 -0.160595 16 1 0 0.686162 1.222152 -1.598737 17 6 0 0.708226 -1.236233 -0.510908 18 1 0 0.188305 -2.111527 -0.129695 19 1 0 0.686162 -1.222152 -1.598737 20 1 0 1.735033 -1.234524 -0.160595 21 6 0 -1.388654 -0.000000 -0.584281 22 1 0 -1.916605 -0.893538 -0.264000 23 1 0 -1.916605 0.893538 -0.264000 24 1 0 -1.291019 0.000000 -1.666980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.512864 0.000000 3 C 2.492038 1.392217 0.000000 4 C 3.773490 2.401689 1.388225 0.000000 5 C 4.288602 2.776136 2.411020 1.391087 0.000000 6 C 3.798690 2.398652 2.778758 2.401854 1.387007 7 C 2.527543 1.387886 2.416615 2.785078 2.415436 8 H 2.775974 2.167051 3.407798 3.863625 3.379517 9 H 4.664571 3.375396 3.861094 3.386674 2.147866 10 H 5.370940 3.858514 3.391349 2.149001 1.082378 11 H 4.629054 3.380005 2.137666 1.082409 2.151481 12 H 2.706313 2.166884 1.081887 2.131089 3.381746 13 C 1.513566 2.474977 2.996159 4.286719 4.995229 14 H 2.123871 2.681792 3.289520 4.381452 4.897486 15 H 2.135457 2.708293 2.684156 3.944824 4.904580 16 H 2.126131 3.412702 3.997279 5.328989 6.042706 17 C 1.513566 2.474977 2.996159 4.286719 4.995229 18 H 2.123871 2.681792 3.289520 4.381452 4.897486 19 H 2.126131 3.412702 3.997279 5.328989 6.042706 20 H 2.135457 2.708293 2.684156 3.944824 4.904580 21 C 1.506567 2.515229 3.798038 4.916308 5.088446 22 H 2.131075 2.762071 4.074902 5.049424 5.049845 23 H 2.131075 2.762071 4.074902 5.049424 5.049845 24 H 2.108448 3.431930 4.588718 5.813765 6.110449 6 7 8 9 10 6 C 0.000000 7 C 1.393666 0.000000 8 H 2.130274 1.079017 0.000000 9 H 1.082372 2.139547 2.432406 0.000000 10 H 2.146126 3.396067 4.268190 2.478759 0.000000 11 H 3.386007 3.867456 4.946033 4.286578 2.481486 12 H 3.860392 3.405837 4.319710 4.942762 4.271156 13 C 4.694346 3.555461 3.851912 5.590074 6.039017 14 H 4.506634 3.453301 3.671823 5.303957 5.891474 15 H 4.909737 3.973171 4.505870 5.901797 5.895073 16 H 5.665757 4.435401 4.558701 6.518126 7.098381 17 C 4.694346 3.555461 3.851912 5.590074 6.039017 18 H 4.506634 3.453301 3.671823 5.303957 5.891474 19 H 5.665757 4.435401 4.558701 6.518126 7.098381 20 H 4.909737 3.973171 4.505870 5.901797 5.895073 21 C 4.215709 2.822656 2.457664 4.814216 6.139696 22 H 4.064505 2.748816 2.217156 4.537394 6.053391 23 H 4.064505 2.748816 2.217156 4.537394 6.053391 24 H 5.293183 3.899554 3.525419 5.900144 7.174824 11 12 13 14 15 11 H 0.000000 12 H 2.438034 0.000000 13 C 4.972674 2.865404 0.000000 14 H 5.114407 3.382536 1.087096 0.000000 15 H 4.426493 2.212962 1.084922 1.778329 0.000000 16 H 5.991150 3.751203 1.088144 1.787996 1.780038 17 C 4.972674 2.865404 2.472467 3.409273 2.698461 18 H 5.114407 3.382536 3.409273 4.223054 3.686377 19 H 5.991150 3.751203 2.688404 3.676868 3.033750 20 H 4.426493 2.212962 2.698461 3.686377 2.469047 21 C 5.882824 4.183666 2.435274 2.674321 3.385407 22 H 6.051431 4.584614 3.389193 3.671389 4.227742 23 H 6.051431 4.584614 2.658598 2.435608 3.668982 24 H 6.719183 4.772377 2.619496 3.001698 3.598644 16 17 18 19 20 16 H 0.000000 17 C 2.688404 0.000000 18 H 3.676868 1.087096 0.000000 19 H 2.444304 1.088144 1.787996 0.000000 20 H 3.033750 1.084922 1.778329 1.780038 0.000000 21 C 2.612975 2.435274 2.674321 2.612975 3.385407 22 H 3.609995 2.658598 2.435608 2.943451 3.668982 23 H 2.943451 3.389193 3.671389 3.609995 4.227742 24 H 2.325416 2.619496 3.001698 2.325416 3.598644 21 22 23 24 21 C 0.000000 22 H 1.086150 0.000000 23 H 1.086150 1.787075 0.000000 24 H 1.087093 1.777110 1.777110 0.000000 Stoichiometry C9H14N(1+) Framework group CS[SG(C7H6N),X(C2H8)] Deg. of freedom 40 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.490456 -1.320990 -0.000000 2 6 0 0.009260 0.106960 0.000000 3 6 0 1.385093 0.319914 -0.000000 4 6 0 1.875540 1.618617 -0.000000 5 6 0 1.000569 2.700073 0.000000 6 6 0 -0.368175 2.475731 0.000000 7 6 0 -0.874339 1.177231 0.000000 8 1 0 -1.945023 1.043384 0.000000 9 1 0 -1.059240 3.308773 0.000000 10 1 0 1.386624 3.711262 0.000000 11 1 0 2.945739 1.780736 -0.000000 12 1 0 2.088885 -0.501766 -0.000000 13 6 0 0.009260 -2.037157 -1.236233 14 1 0 -0.355560 -1.505606 -2.111527 15 1 0 1.094146 -2.045672 -1.234524 16 1 0 -0.370888 -3.056640 -1.222152 17 6 0 0.009260 -2.037157 1.236233 18 1 0 -0.355560 -1.505606 2.111527 19 1 0 -0.370888 -3.056640 1.222152 20 1 0 1.094146 -2.045672 1.234524 21 6 0 -1.994163 -1.413789 0.000000 22 1 0 -2.386689 -0.937097 0.893538 23 1 0 -2.386689 -0.937097 -0.893538 24 1 0 -2.259636 -2.467969 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6189130 0.9725763 0.8341140 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 251 symmetry adapted cartesian basis functions of A' symmetry. There are 123 symmetry adapted cartesian basis functions of A" symmetry. There are 233 symmetry adapted basis functions of A' symmetry. There are 121 symmetry adapted basis functions of A" symmetry. 354 basis functions, 532 primitive gaussians, 374 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 540.3658534542 Hartrees. NAtoms= 24 NActive= 24 NUniq= 19 SFac= 1.60D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 354 RedAO= T EigKep= 1.78D-06 NBF= 233 121 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 233 121 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146445/Gau-2721202.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 (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (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") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') 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(RB3LYP) = -406.008060400 A.U. after 1 cycles NFock= 1 Conv=0.35D-08 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 354 NBasis= 354 NAE= 37 NBE= 37 NFC= 0 NFV= 0 NROrb= 354 NOA= 37 NOB= 37 NVA= 317 NVB= 317 **** Warning!!: The largest alpha MO coefficient is 0.20141772D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 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=111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 60. 60 vectors produced by pass 0 Test12= 1.95D-14 1.67D-09 XBig12= 1.24D+02 5.97D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.95D-14 1.67D-09 XBig12= 2.60D+01 1.10D+00. 60 vectors produced by pass 2 Test12= 1.95D-14 1.67D-09 XBig12= 2.40D-01 7.40D-02. 60 vectors produced by pass 3 Test12= 1.95D-14 1.67D-09 XBig12= 9.80D-04 2.83D-03. 60 vectors produced by pass 4 Test12= 1.95D-14 1.67D-09 XBig12= 2.85D-06 1.55D-04. 47 vectors produced by pass 5 Test12= 1.95D-14 1.67D-09 XBig12= 3.88D-09 4.49D-06. 14 vectors produced by pass 6 Test12= 1.95D-14 1.67D-09 XBig12= 4.30D-12 2.45D-07. 3 vectors produced by pass 7 Test12= 1.95D-14 1.67D-09 XBig12= 6.22D-15 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 364 with 60 vectors. Isotropic polarizability for W= 0.000000 104.55 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') (A') (A') (A') (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") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.61366 -10.38490 -10.38391 -10.38347 -10.38346 Alpha occ. eigenvalues -- -10.33469 -10.33462 -10.32222 -10.32137 -10.31713 Alpha occ. eigenvalues -- -1.18398 -1.01564 -0.92388 -0.91530 -0.91314 Alpha occ. eigenvalues -- -0.89710 -0.83168 -0.76574 -0.75405 -0.71275 Alpha occ. eigenvalues -- -0.68072 -0.67630 -0.64600 -0.61668 -0.60681 Alpha occ. eigenvalues -- -0.60639 -0.59213 -0.58118 -0.57138 -0.56882 Alpha occ. eigenvalues -- -0.56813 -0.56073 -0.52398 -0.51003 -0.50053 Alpha occ. eigenvalues -- -0.41257 -0.40925 Alpha virt. eigenvalues -- -0.17132 -0.16509 -0.13960 -0.11850 -0.10876 Alpha virt. eigenvalues -- -0.10412 -0.10063 -0.09648 -0.08690 -0.08592 Alpha virt. eigenvalues -- -0.07518 -0.06365 -0.06104 -0.05571 -0.04917 Alpha virt. eigenvalues -- -0.03522 -0.02910 -0.02828 -0.02538 -0.01889 Alpha virt. eigenvalues -- -0.01654 -0.00974 -0.00714 0.00011 0.00380 Alpha virt. eigenvalues -- 0.00489 0.00798 0.01623 0.02101 0.02914 Alpha virt. eigenvalues -- 0.03393 0.03478 0.03646 0.04855 0.05133 Alpha virt. eigenvalues -- 0.05751 0.06105 0.07205 0.07974 0.08186 Alpha virt. eigenvalues -- 0.08734 0.08756 0.09025 0.09971 0.10821 Alpha virt. eigenvalues -- 0.11187 0.11669 0.11676 0.11992 0.12642 Alpha virt. eigenvalues -- 0.13147 0.13299 0.14156 0.15225 0.16157 Alpha virt. eigenvalues -- 0.16488 0.17925 0.17978 0.18805 0.19472 Alpha virt. eigenvalues -- 0.19923 0.20226 0.21096 0.22444 0.22501 Alpha virt. eigenvalues -- 0.26129 0.28833 0.29868 0.30447 0.33161 Alpha virt. eigenvalues -- 0.33842 0.35190 0.35389 0.37058 0.37079 Alpha virt. eigenvalues -- 0.37983 0.38388 0.39001 0.39728 0.40112 Alpha virt. eigenvalues -- 0.40486 0.41490 0.41869 0.42958 0.44626 Alpha virt. eigenvalues -- 0.45226 0.46654 0.46850 0.47344 0.47498 Alpha virt. eigenvalues -- 0.48679 0.49021 0.49443 0.49741 0.51567 Alpha virt. eigenvalues -- 0.51778 0.52763 0.53316 0.54332 0.55284 Alpha virt. eigenvalues -- 0.55674 0.56317 0.57528 0.58491 0.59375 Alpha virt. eigenvalues -- 0.60087 0.61329 0.61900 0.63727 0.64090 Alpha virt. eigenvalues -- 0.66403 0.66824 0.67329 0.67474 0.68763 Alpha virt. eigenvalues -- 0.68995 0.69829 0.70235 0.71592 0.72220 Alpha virt. eigenvalues -- 0.74733 0.75170 0.76548 0.78216 0.80506 Alpha virt. eigenvalues -- 0.84643 0.88255 0.88312 0.89308 0.94063 Alpha virt. eigenvalues -- 0.95277 0.96626 0.99509 0.99524 1.01116 Alpha virt. eigenvalues -- 1.01447 1.01743 1.05186 1.06774 1.06945 Alpha virt. eigenvalues -- 1.09105 1.11102 1.12964 1.13724 1.14868 Alpha virt. eigenvalues -- 1.15787 1.16698 1.19221 1.19996 1.20787 Alpha virt. eigenvalues -- 1.21942 1.23244 1.23827 1.26258 1.29045 Alpha virt. eigenvalues -- 1.29772 1.30335 1.31524 1.31718 1.34172 Alpha virt. eigenvalues -- 1.35832 1.39561 1.41904 1.43863 1.45363 Alpha virt. eigenvalues -- 1.46872 1.49907 1.54754 1.54984 1.55995 Alpha virt. eigenvalues -- 1.57080 1.61544 1.63823 1.66120 1.68035 Alpha virt. eigenvalues -- 1.68066 1.73515 1.75410 1.76203 1.77362 Alpha virt. eigenvalues -- 1.80421 1.81303 1.82386 1.82814 1.84961 Alpha virt. eigenvalues -- 1.86415 1.92291 2.01269 2.03078 2.05027 Alpha virt. eigenvalues -- 2.05755 2.10524 2.11432 2.11572 2.12518 Alpha virt. eigenvalues -- 2.14914 2.19466 2.20328 2.21297 2.22622 Alpha virt. eigenvalues -- 2.22955 2.24079 2.24792 2.26434 2.26839 Alpha virt. eigenvalues -- 2.28950 2.30564 2.42613 2.46978 2.48650 Alpha virt. eigenvalues -- 2.51467 2.52290 2.52977 2.53730 2.56281 Alpha virt. eigenvalues -- 2.58337 2.60484 2.62123 2.63282 2.64064 Alpha virt. eigenvalues -- 2.65998 2.69320 2.70255 2.70409 2.72878 Alpha virt. eigenvalues -- 2.76399 2.77214 2.83460 2.84536 2.86906 Alpha virt. eigenvalues -- 2.89335 2.93665 2.94462 2.96000 2.96145 Alpha virt. eigenvalues -- 3.01900 3.03922 3.03990 3.05646 3.06562 Alpha virt. eigenvalues -- 3.08140 3.10540 3.11990 3.15171 3.15341 Alpha virt. eigenvalues -- 3.16954 3.18218 3.18441 3.18988 3.19675 Alpha virt. eigenvalues -- 3.23709 3.24519 3.28174 3.29834 3.31035 Alpha virt. eigenvalues -- 3.32532 3.37118 3.37350 3.41439 3.41793 Alpha virt. eigenvalues -- 3.42218 3.42716 3.45173 3.45873 3.47737 Alpha virt. eigenvalues -- 3.48491 3.49979 3.51638 3.55414 3.56263 Alpha virt. eigenvalues -- 3.58006 3.58700 3.58949 3.61884 3.62421 Alpha virt. eigenvalues -- 3.64682 3.66362 3.71219 3.72177 3.75537 Alpha virt. eigenvalues -- 3.77412 3.79630 3.80775 3.82849 3.84062 Alpha virt. eigenvalues -- 3.96857 4.01926 4.03615 4.05164 4.05635 Alpha virt. eigenvalues -- 4.06466 4.09255 4.10664 4.25638 4.40022 Alpha virt. eigenvalues -- 4.48154 4.57638 4.58226 4.62326 4.69286 Alpha virt. eigenvalues -- 4.84814 5.09711 5.14768 5.24425 5.28304 Alpha virt. eigenvalues -- 5.37748 5.44460 23.55216 23.77914 23.85084 Alpha virt. eigenvalues -- 23.86874 23.87480 23.92195 23.96246 23.98782 Alpha virt. eigenvalues -- 24.00738 35.36759 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.623821 -0.200833 0.085525 -0.051548 0.006231 -0.100866 2 C -0.200833 8.436273 -1.592021 0.187738 -0.567458 0.605726 3 C 0.085525 -1.592021 7.728708 -0.129394 0.206997 -0.889319 4 C -0.051548 0.187738 -0.129394 5.649201 0.374571 0.431764 5 C 0.006231 -0.567458 0.206997 0.374571 5.080077 0.291599 6 C -0.100866 0.605726 -0.889319 0.431764 0.291599 6.130847 7 C -0.041859 0.197878 -0.536207 -0.472749 0.156652 -0.285821 8 H -0.002936 -0.140316 0.016651 -0.003198 0.028502 -0.017219 9 H -0.000017 0.031913 0.004110 0.019939 -0.058748 0.406178 10 H 0.000382 -0.003517 0.032666 -0.082695 0.442271 -0.079607 11 H -0.000265 0.033573 -0.064072 0.417218 -0.061236 0.020783 12 H 0.038656 -0.240129 0.574963 -0.032757 0.026269 -0.013331 13 C 0.320769 -0.286706 0.127429 -0.028856 0.008534 -0.061816 14 H -0.022609 0.019984 0.011023 -0.005709 -0.000487 -0.005389 15 H 0.004046 -0.142561 0.096136 0.031457 0.003121 -0.005196 16 H -0.003519 0.054441 -0.025760 -0.000701 0.000016 0.002928 17 C 0.320769 -0.286706 0.127429 -0.028856 0.008534 -0.061816 18 H -0.022609 0.019984 0.011023 -0.005709 -0.000487 -0.005389 19 H -0.003519 0.054441 -0.025760 -0.000701 0.000016 0.002928 20 H 0.004046 -0.142561 0.096136 0.031457 0.003121 -0.005196 21 C 0.343776 -0.350081 0.173435 -0.014506 0.006343 -0.131712 22 H -0.016523 -0.030014 0.000180 -0.005035 0.001460 -0.006715 23 H -0.016523 -0.030014 0.000180 -0.005035 0.001460 -0.006715 24 H 0.003377 0.010707 -0.008597 0.002706 -0.000368 0.008959 7 8 9 10 11 12 1 N -0.041859 -0.002936 -0.000017 0.000382 -0.000265 0.038656 2 C 0.197878 -0.140316 0.031913 -0.003517 0.033573 -0.240129 3 C -0.536207 0.016651 0.004110 0.032666 -0.064072 0.574963 4 C -0.472749 -0.003198 0.019939 -0.082695 0.417218 -0.032757 5 C 0.156652 0.028502 -0.058748 0.442271 -0.061236 0.026269 6 C -0.285821 -0.017219 0.406178 -0.079607 0.020783 -0.013331 7 C 6.827404 0.464070 -0.058222 0.037455 -0.000802 -0.013922 8 H 0.464070 0.552217 -0.005334 -0.000357 0.000088 -0.000343 9 H -0.058222 -0.005334 0.541219 -0.004667 -0.000324 0.000082 10 H 0.037455 -0.000357 -0.004667 0.538003 -0.004699 -0.000328 11 H -0.000802 0.000088 -0.000324 -0.004699 0.541104 -0.005025 12 H -0.013922 -0.000343 0.000082 -0.000328 -0.005025 0.552499 13 C -0.013704 0.001691 0.000027 0.000136 0.000357 -0.000815 14 H -0.025180 0.000088 0.000004 -0.000000 0.000002 0.000379 15 H -0.025430 0.000060 -0.000001 0.000001 0.000018 -0.000260 16 H 0.018905 -0.000045 -0.000000 0.000000 -0.000000 -0.000142 17 C -0.013704 0.001691 0.000027 0.000136 0.000357 -0.000815 18 H -0.025180 0.000088 0.000004 -0.000000 0.000002 0.000379 19 H 0.018905 -0.000045 -0.000000 0.000000 -0.000000 -0.000142 20 H -0.025430 0.000060 -0.000001 0.000001 0.000018 -0.000260 21 C -0.001168 -0.008295 0.000926 0.000024 0.000039 0.003694 22 H 0.020955 -0.002269 0.000028 -0.000000 -0.000001 0.000081 23 H 0.020955 -0.002269 0.000028 -0.000000 -0.000001 0.000081 24 H 0.012618 0.000887 0.000001 -0.000000 -0.000000 0.000022 13 14 15 16 17 18 1 N 0.320769 -0.022609 0.004046 -0.003519 0.320769 -0.022609 2 C -0.286706 0.019984 -0.142561 0.054441 -0.286706 0.019984 3 C 0.127429 0.011023 0.096136 -0.025760 0.127429 0.011023 4 C -0.028856 -0.005709 0.031457 -0.000701 -0.028856 -0.005709 5 C 0.008534 -0.000487 0.003121 0.000016 0.008534 -0.000487 6 C -0.061816 -0.005389 -0.005196 0.002928 -0.061816 -0.005389 7 C -0.013704 -0.025180 -0.025430 0.018905 -0.013704 -0.025180 8 H 0.001691 0.000088 0.000060 -0.000045 0.001691 0.000088 9 H 0.000027 0.000004 -0.000001 -0.000000 0.000027 0.000004 10 H 0.000136 -0.000000 0.000001 0.000000 0.000136 -0.000000 11 H 0.000357 0.000002 0.000018 -0.000000 0.000357 0.000002 12 H -0.000815 0.000379 -0.000260 -0.000142 -0.000815 0.000379 13 C 5.225368 0.408983 0.406078 0.377655 -0.168744 0.011423 14 H 0.408983 0.457968 -0.016249 -0.020843 0.011423 -0.000243 15 H 0.406078 -0.016249 0.477606 -0.021333 -0.005419 0.000233 16 H 0.377655 -0.020843 -0.021333 0.477458 -0.021092 0.000210 17 C -0.168744 0.011423 -0.005419 -0.021092 5.225368 0.408983 18 H 0.011423 -0.000243 0.000233 0.000210 0.408983 0.457968 19 H -0.021092 0.000210 -0.000137 -0.002027 0.377655 -0.020843 20 H -0.005419 0.000233 -0.000759 -0.000137 0.406078 -0.016249 21 C -0.083842 -0.009487 0.013897 -0.020407 -0.083842 -0.009487 22 H 0.016901 0.000066 -0.000234 0.000128 -0.015280 0.001342 23 H -0.015280 0.001342 0.000226 -0.000655 0.016901 0.000066 24 H -0.022346 0.000024 0.000392 -0.001119 -0.022346 0.000024 19 20 21 22 23 24 1 N -0.003519 0.004046 0.343776 -0.016523 -0.016523 0.003377 2 C 0.054441 -0.142561 -0.350081 -0.030014 -0.030014 0.010707 3 C -0.025760 0.096136 0.173435 0.000180 0.000180 -0.008597 4 C -0.000701 0.031457 -0.014506 -0.005035 -0.005035 0.002706 5 C 0.000016 0.003121 0.006343 0.001460 0.001460 -0.000368 6 C 0.002928 -0.005196 -0.131712 -0.006715 -0.006715 0.008959 7 C 0.018905 -0.025430 -0.001168 0.020955 0.020955 0.012618 8 H -0.000045 0.000060 -0.008295 -0.002269 -0.002269 0.000887 9 H -0.000000 -0.000001 0.000926 0.000028 0.000028 0.000001 10 H 0.000000 0.000001 0.000024 -0.000000 -0.000000 -0.000000 11 H -0.000000 0.000018 0.000039 -0.000001 -0.000001 -0.000000 12 H -0.000142 -0.000260 0.003694 0.000081 0.000081 0.000022 13 C -0.021092 -0.005419 -0.083842 0.016901 -0.015280 -0.022346 14 H 0.000210 0.000233 -0.009487 0.000066 0.001342 0.000024 15 H -0.000137 -0.000759 0.013897 -0.000234 0.000226 0.000392 16 H -0.002027 -0.000137 -0.020407 0.000128 -0.000655 -0.001119 17 C 0.377655 0.406078 -0.083842 -0.015280 0.016901 -0.022346 18 H -0.020843 -0.016249 -0.009487 0.001342 0.000066 0.000024 19 H 0.477458 -0.021333 -0.020407 -0.000655 0.000128 -0.001119 20 H -0.021333 0.477606 0.013897 0.000226 -0.000234 0.000392 21 C -0.020407 0.013897 5.238221 0.418031 0.418031 0.393089 22 H -0.000655 0.000226 0.418031 0.468206 -0.023361 -0.019268 23 H 0.000128 -0.000234 0.418031 -0.023361 0.468206 -0.019268 24 H -0.001119 0.000392 0.393089 -0.019268 -0.019268 0.462342 Mulliken charges: 1 1 N -0.267776 2 C 0.360262 3 C -0.021462 4 C -0.278599 5 C 0.043008 6 C -0.225605 7 C -0.236418 8 H 0.116533 9 H 0.122830 10 H 0.124798 11 H 0.122866 12 H 0.111164 13 C -0.196732 14 H 0.194470 15 H 0.184310 16 H 0.186039 17 C -0.196732 18 H 0.194470 19 H 0.186039 20 H 0.184310 21 C -0.290168 22 H 0.191750 23 H 0.191750 24 H 0.198895 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.267776 2 C 0.360262 3 C 0.089702 4 C -0.155733 5 C 0.167805 6 C -0.102775 7 C -0.119885 13 C 0.368087 17 C 0.368087 21 C 0.292227 APT charges: 1 1 N -0.303733 2 C 0.203753 3 C -0.095516 4 C -0.003107 5 C 0.003230 6 C -0.005502 7 C -0.088912 8 H 0.077429 9 H 0.067649 10 H 0.074467 11 H 0.067674 12 H 0.064876 13 C 0.165777 14 H 0.052573 15 H 0.053283 16 H 0.036293 17 C 0.165777 18 H 0.052573 19 H 0.036293 20 H 0.053283 21 C 0.171826 22 H 0.051028 23 H 0.051028 24 H 0.047958 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.303733 2 C 0.203753 3 C -0.030640 4 C 0.064568 5 C 0.077697 6 C 0.062146 7 C -0.011483 13 C 0.307926 17 C 0.307926 21 C 0.321840 Electronic spatial extent (au): = 1500.3773 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4753 Y= -4.0358 Z= -0.0000 Tot= 4.2970 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.3073 YY= -34.3654 ZZ= -57.1630 XY= 4.8445 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3046 YY= 11.2465 ZZ= -11.5511 XY= 4.8445 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.1597 YYY= -7.2878 ZZZ= 0.0000 XYY= -1.9002 XXY= -2.1819 XXZ= 0.0000 XZZ= -5.3738 YZZ= -19.5408 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -480.7168 YYYY= -988.5706 ZZZZ= -204.3417 XXXY= -108.9108 XXXZ= -0.0000 YYYX= -99.1086 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -248.1778 XXZZ= -133.5487 YYZZ= -235.1476 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -49.4690 N-N= 5.403658534542D+02 E-N=-2.008873630952D+03 KE= 4.041661335022D+02 Symmetry A' KE= 3.532461982106D+02 Symmetry A" KE= 5.091993529160D+01 Exact polarizability: 109.858 7.488 128.324 0.000 0.000 75.465 Approx polarizability: 180.977 1.791 187.659 0.000 -0.000 114.496 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 --- -6.6289 -5.9511 -0.0011 0.0009 0.0014 1.5857 Low frequencies --- 54.0795 134.4585 221.3442 Diagonal vibrational polarizability: 1.8421715 2.7155975 8.3765568 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 -- 54.0782 134.4584 221.3439 Red. masses -- 3.1613 2.9949 1.0639 Frc consts -- 0.0054 0.0319 0.0307 IR Inten -- 0.0354 1.1040 0.0053 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.01 -0.00 0.00 -0.05 0.00 0.00 -0.01 2 6 -0.00 0.00 -0.03 0.00 -0.00 -0.17 0.00 -0.00 0.01 3 6 -0.00 -0.00 -0.17 -0.00 -0.00 -0.11 0.00 -0.00 0.03 4 6 0.00 -0.00 -0.16 0.00 -0.00 0.09 -0.00 0.00 0.00 5 6 0.00 -0.00 0.02 0.00 0.00 0.21 -0.00 -0.00 -0.04 6 6 0.00 0.00 0.18 0.00 0.00 0.04 -0.00 -0.00 0.00 7 6 -0.00 0.00 0.15 0.00 0.00 -0.15 0.00 -0.00 0.03 8 1 -0.00 0.00 0.27 -0.00 -0.00 -0.24 0.00 -0.00 0.07 9 1 0.00 0.00 0.32 0.00 0.00 0.08 -0.00 -0.00 0.00 10 1 0.00 -0.00 0.04 0.00 -0.00 0.41 -0.00 -0.00 -0.08 11 1 -0.00 -0.00 -0.28 0.00 -0.00 0.17 -0.00 0.00 0.00 12 1 -0.00 -0.00 -0.29 -0.00 -0.00 -0.17 0.00 0.00 0.06 13 6 0.12 -0.09 0.09 -0.07 -0.15 0.02 0.01 -0.00 -0.00 14 1 0.22 -0.13 0.02 -0.20 -0.32 -0.03 -0.30 -0.22 -0.01 15 1 0.11 -0.13 0.20 -0.07 -0.07 -0.09 0.01 0.33 -0.19 16 1 0.08 -0.07 0.11 0.00 -0.18 0.21 0.32 -0.11 0.19 17 6 -0.12 0.09 0.09 0.07 0.15 0.02 -0.01 0.00 -0.00 18 1 -0.22 0.13 0.02 0.20 0.32 -0.03 0.30 0.22 -0.01 19 1 -0.08 0.07 0.11 -0.00 0.18 0.21 -0.32 0.11 0.19 20 1 -0.11 0.13 0.20 0.07 0.07 -0.09 -0.01 -0.33 -0.19 21 6 0.00 -0.00 -0.16 0.00 -0.00 0.06 -0.00 0.00 -0.03 22 1 -0.10 -0.02 -0.20 0.06 0.09 0.04 -0.01 -0.16 0.05 23 1 0.10 0.02 -0.20 -0.06 -0.09 0.04 0.01 0.16 0.05 24 1 0.00 -0.00 -0.21 0.00 -0.00 0.18 -0.00 0.00 -0.23 4 5 6 A' A' A' Frequencies -- 251.6336 279.4047 335.7839 Red. masses -- 2.3041 1.1871 3.0607 Frc consts -- 0.0860 0.0546 0.2033 IR Inten -- 0.1138 0.0413 0.8533 Atom AN X Y Z X Y Z X Y Z 1 7 0.03 -0.02 -0.00 -0.00 0.01 -0.00 0.03 0.03 0.00 2 6 0.10 -0.03 -0.00 -0.03 0.00 0.00 0.09 -0.07 -0.00 3 6 0.09 0.05 -0.00 -0.03 -0.03 -0.00 0.10 -0.06 -0.00 4 6 -0.01 0.10 -0.00 -0.01 -0.04 -0.00 0.01 -0.03 0.00 5 6 -0.08 0.05 0.00 0.01 -0.03 -0.00 -0.08 -0.09 0.00 6 6 -0.06 -0.04 0.00 0.00 -0.00 0.00 -0.06 -0.14 -0.00 7 6 0.05 -0.07 -0.00 -0.03 0.01 0.00 0.03 -0.15 -0.00 8 1 0.06 -0.12 0.00 -0.03 0.02 0.00 0.05 -0.23 -0.00 9 1 -0.13 -0.10 0.00 0.02 0.01 0.00 -0.10 -0.18 -0.00 10 1 -0.14 0.08 0.00 0.02 -0.04 -0.00 -0.13 -0.07 0.00 11 1 -0.02 0.18 -0.00 -0.01 -0.06 -0.00 -0.01 0.06 0.00 12 1 0.15 0.10 0.00 -0.05 -0.04 0.00 0.13 -0.03 -0.00 13 6 -0.06 -0.11 0.02 0.04 0.05 -0.01 -0.06 0.17 -0.11 14 1 0.15 0.00 -0.00 0.37 0.30 0.00 -0.21 0.28 0.01 15 1 -0.06 -0.39 0.11 0.04 -0.26 0.21 -0.06 0.27 -0.26 16 1 -0.32 -0.01 -0.03 -0.25 0.16 -0.25 0.02 0.15 -0.21 17 6 -0.06 -0.11 -0.02 0.04 0.05 0.01 -0.06 0.17 0.11 18 1 0.15 0.00 0.00 0.37 0.30 -0.00 -0.21 0.28 -0.01 19 1 -0.32 -0.01 0.03 -0.25 0.16 0.25 0.02 0.15 0.21 20 1 -0.06 -0.39 -0.11 0.04 -0.26 -0.21 -0.06 0.27 0.26 21 6 0.02 0.17 0.00 0.00 -0.04 -0.00 0.02 0.06 0.00 22 1 0.08 0.22 0.00 -0.01 -0.04 0.00 0.02 0.06 0.00 23 1 0.08 0.22 -0.00 -0.01 -0.04 -0.00 0.02 0.06 -0.00 24 1 -0.12 0.21 0.00 0.03 -0.04 0.00 0.02 0.06 -0.00 7 8 9 A" A" A' Frequencies -- 337.9009 352.0424 372.7600 Red. masses -- 2.5589 1.1030 3.0169 Frc consts -- 0.1721 0.0805 0.2470 IR Inten -- 1.3004 0.0071 1.3921 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.07 -0.00 -0.00 0.01 0.03 0.04 0.00 2 6 0.00 -0.00 0.01 0.00 -0.00 0.02 -0.07 -0.01 0.00 3 6 0.00 -0.00 0.15 0.00 0.00 -0.00 -0.09 -0.08 0.00 4 6 -0.00 -0.00 0.07 0.00 0.00 -0.04 -0.05 -0.12 -0.00 5 6 -0.00 -0.00 -0.13 -0.00 0.00 0.01 -0.04 -0.12 0.00 6 6 -0.00 -0.00 0.04 0.00 -0.00 0.03 -0.05 -0.05 0.00 7 6 0.00 -0.00 0.15 0.00 -0.00 -0.02 -0.09 -0.02 -0.00 8 1 0.00 -0.00 0.22 0.00 -0.00 -0.09 -0.09 0.03 -0.00 9 1 -0.00 -0.00 0.05 -0.00 -0.00 0.04 -0.00 -0.01 0.00 10 1 -0.00 -0.00 -0.33 -0.00 0.00 0.03 -0.01 -0.13 0.00 11 1 -0.00 0.00 0.11 0.00 0.00 -0.09 -0.05 -0.14 -0.00 12 1 0.00 -0.00 0.22 0.00 0.00 0.01 -0.13 -0.12 0.00 13 6 -0.10 -0.13 -0.05 0.02 0.04 0.00 0.13 0.01 0.06 14 1 -0.07 -0.16 -0.08 -0.09 -0.01 0.01 0.11 -0.11 -0.00 15 1 -0.10 -0.26 -0.08 0.03 0.19 -0.06 0.12 0.13 0.11 16 1 -0.22 -0.08 0.05 0.15 -0.01 0.03 0.24 -0.03 0.14 17 6 0.10 0.13 -0.05 -0.02 -0.04 0.00 0.13 0.01 -0.06 18 1 0.07 0.16 -0.08 0.09 0.01 0.01 0.11 -0.11 0.00 19 1 0.22 0.08 0.05 -0.15 0.01 0.03 0.24 -0.03 -0.14 20 1 0.10 0.26 -0.08 -0.03 -0.19 -0.06 0.12 0.13 -0.11 21 6 0.00 0.00 -0.09 -0.00 -0.00 -0.00 0.04 0.27 -0.00 22 1 -0.05 0.24 -0.25 -0.04 0.45 -0.26 0.14 0.36 -0.00 23 1 0.05 -0.24 -0.25 0.04 -0.45 -0.26 0.14 0.36 0.00 24 1 0.00 0.00 0.19 0.00 -0.00 0.53 -0.19 0.33 0.00 10 11 12 A" A" A' Frequencies -- 415.0693 423.6490 474.6595 Red. masses -- 2.7233 2.5128 3.0326 Frc consts -- 0.2764 0.2657 0.4026 IR Inten -- 0.0000 0.1845 1.8656 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 0.00 -0.06 0.00 0.00 -0.11 0.15 -0.06 -0.00 2 6 0.00 -0.00 -0.03 -0.00 -0.00 -0.09 -0.08 0.03 0.00 3 6 0.00 0.00 0.21 -0.00 -0.00 -0.04 -0.11 0.01 0.00 4 6 0.00 0.00 -0.16 -0.00 -0.00 0.11 -0.03 -0.03 -0.00 5 6 0.00 -0.00 -0.03 -0.00 -0.00 -0.07 0.02 0.00 0.00 6 6 0.00 -0.00 0.20 -0.00 -0.00 -0.02 0.01 0.06 0.00 7 6 0.00 -0.00 -0.16 -0.00 -0.00 0.11 -0.08 0.08 -0.00 8 1 0.00 -0.00 -0.38 -0.00 -0.00 0.26 -0.09 0.16 -0.00 9 1 0.00 -0.00 0.44 -0.00 -0.00 -0.04 0.05 0.10 0.00 10 1 -0.00 0.00 -0.07 -0.00 -0.00 -0.16 0.07 -0.01 -0.00 11 1 0.00 0.00 -0.34 -0.00 -0.00 0.26 -0.02 -0.10 -0.00 12 1 0.00 0.00 0.47 -0.00 -0.00 -0.05 -0.18 -0.05 0.00 13 6 0.05 -0.04 -0.03 0.14 -0.03 -0.06 -0.05 -0.06 -0.15 14 1 0.11 -0.05 -0.06 0.21 -0.09 -0.13 -0.20 0.05 -0.02 15 1 0.05 -0.04 0.04 0.14 0.05 0.08 -0.05 -0.16 -0.38 16 1 0.03 -0.03 -0.03 0.22 -0.06 -0.05 -0.18 -0.01 -0.15 17 6 -0.05 0.04 -0.03 -0.14 0.03 -0.06 -0.05 -0.06 0.15 18 1 -0.11 0.05 -0.06 -0.21 0.09 -0.13 -0.20 0.05 0.02 19 1 -0.03 0.03 -0.03 -0.22 0.06 -0.05 -0.18 -0.01 0.15 20 1 -0.05 0.04 0.04 -0.14 -0.05 0.08 -0.05 -0.16 0.38 21 6 -0.00 -0.00 0.08 0.00 0.00 0.18 0.23 0.04 0.00 22 1 0.12 -0.10 0.18 0.26 0.07 0.26 0.27 0.08 -0.01 23 1 -0.12 0.10 0.18 -0.26 -0.07 0.26 0.27 0.08 0.01 24 1 -0.00 -0.00 -0.01 -0.00 0.00 0.36 0.09 0.07 0.00 13 14 15 A" A' A' Frequencies -- 554.7696 561.6208 629.8833 Red. masses -- 3.0703 3.0862 6.4028 Frc consts -- 0.5568 0.5735 1.4967 IR Inten -- 20.6449 0.2660 0.0066 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.07 0.07 0.20 0.00 -0.00 0.00 -0.00 2 6 0.00 0.00 0.28 0.04 0.12 -0.00 0.13 -0.04 0.00 3 6 0.00 -0.00 0.05 0.06 -0.04 -0.00 0.11 -0.30 -0.00 4 6 0.00 -0.00 -0.12 0.05 -0.06 0.00 -0.31 -0.16 -0.00 5 6 -0.00 -0.00 0.17 -0.05 -0.14 -0.00 -0.13 0.05 -0.00 6 6 -0.00 -0.00 -0.13 -0.08 -0.02 0.00 -0.13 0.34 0.00 7 6 -0.00 -0.00 0.07 -0.07 0.01 -0.00 0.27 0.15 -0.00 8 1 -0.00 -0.00 -0.19 -0.06 -0.11 0.00 0.30 -0.05 -0.00 9 1 -0.00 0.00 -0.50 0.00 0.05 0.00 -0.25 0.25 -0.00 10 1 -0.00 -0.00 0.21 -0.05 -0.14 -0.00 0.27 -0.11 -0.00 11 1 0.00 0.00 -0.49 0.04 0.03 0.00 -0.34 -0.01 0.00 12 1 0.00 -0.00 -0.23 -0.03 -0.11 0.00 0.25 -0.18 0.00 13 6 0.04 -0.09 -0.08 -0.08 0.02 0.13 0.01 -0.00 -0.01 14 1 0.05 -0.17 -0.13 -0.08 -0.12 0.04 0.00 -0.00 -0.01 15 1 0.04 -0.11 -0.05 -0.08 -0.16 0.04 0.01 0.01 -0.01 16 1 0.02 -0.08 0.03 -0.23 0.08 0.36 0.02 -0.00 -0.01 17 6 -0.04 0.09 -0.08 -0.08 0.02 -0.13 0.01 -0.00 0.01 18 1 -0.05 0.17 -0.13 -0.08 -0.12 -0.04 0.00 -0.00 0.01 19 1 -0.02 0.08 0.03 -0.23 0.08 -0.36 0.02 -0.00 0.01 20 1 -0.04 0.11 -0.05 -0.08 -0.16 -0.04 0.01 0.01 0.01 21 6 0.00 -0.00 0.03 0.15 -0.06 -0.00 0.02 -0.02 0.00 22 1 0.11 -0.00 0.08 0.01 -0.19 0.00 0.01 -0.03 -0.00 23 1 -0.11 0.00 0.08 0.01 -0.19 -0.00 0.01 -0.03 0.00 24 1 0.00 -0.00 0.06 0.43 -0.13 -0.00 0.04 -0.03 0.00 16 17 18 A" A' A" Frequencies -- 705.3112 715.4263 775.5657 Red. masses -- 1.9111 5.2186 1.7486 Frc consts -- 0.5601 1.5738 0.6197 IR Inten -- 34.8118 0.2020 29.9499 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.01 0.04 0.00 -0.00 -0.00 0.01 2 6 0.00 0.00 -0.14 -0.08 -0.21 -0.00 -0.00 0.00 0.19 3 6 0.00 -0.00 0.09 -0.20 0.00 0.00 0.00 0.00 -0.09 4 6 0.00 -0.00 -0.14 -0.22 0.01 -0.00 0.00 0.00 -0.01 5 6 -0.00 -0.00 0.08 0.08 0.22 0.00 0.00 -0.00 -0.10 6 6 -0.00 0.00 -0.14 0.17 -0.12 -0.00 -0.00 -0.00 -0.02 7 6 -0.00 0.00 0.08 0.16 -0.13 0.00 -0.00 -0.00 -0.09 8 1 -0.00 -0.00 0.54 0.14 0.05 0.00 -0.00 -0.00 0.21 9 1 0.00 0.00 0.10 -0.05 -0.31 0.00 0.00 0.00 0.57 10 1 -0.00 -0.00 0.55 0.09 0.22 0.00 -0.00 -0.00 0.49 11 1 0.00 0.00 0.10 -0.18 -0.27 0.00 0.00 0.00 0.54 12 1 0.00 -0.00 0.54 -0.05 0.14 0.00 0.00 -0.00 0.15 13 6 -0.00 0.00 0.00 -0.07 0.09 0.15 0.01 -0.03 -0.03 14 1 0.00 0.02 0.01 -0.07 0.05 0.13 -0.00 -0.04 -0.04 15 1 -0.00 0.02 0.01 -0.07 0.04 0.13 0.01 -0.04 -0.03 16 1 -0.00 0.00 -0.02 -0.10 0.10 0.19 -0.01 -0.02 0.01 17 6 0.00 -0.00 0.00 -0.07 0.09 -0.15 -0.01 0.03 -0.03 18 1 -0.00 -0.02 0.01 -0.07 0.05 -0.13 0.00 0.04 -0.04 19 1 0.00 -0.00 -0.02 -0.10 0.10 -0.19 0.01 0.02 0.01 20 1 0.00 -0.02 0.01 -0.07 0.04 -0.13 -0.01 0.04 -0.03 21 6 -0.00 -0.00 -0.00 0.19 -0.00 -0.00 0.00 0.00 0.00 22 1 -0.01 0.01 -0.01 0.16 -0.03 -0.00 -0.01 0.00 -0.00 23 1 0.01 -0.01 -0.01 0.16 -0.03 0.00 0.01 -0.00 -0.00 24 1 -0.00 -0.00 0.03 0.24 -0.01 -0.00 -0.00 0.00 0.01 19 20 21 A" A' A" Frequencies -- 832.2603 837.5533 924.1787 Red. masses -- 1.2533 3.1401 1.7004 Frc consts -- 0.5115 1.2978 0.8557 IR Inten -- 0.0291 30.2959 5.3480 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.06 0.26 0.00 -0.00 0.00 0.13 2 6 -0.00 -0.00 0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.02 3 6 -0.00 0.00 -0.09 -0.07 0.00 0.00 0.00 0.00 -0.08 4 6 -0.00 -0.00 -0.05 -0.08 -0.02 0.00 0.00 0.00 0.02 5 6 0.00 0.00 -0.00 0.01 0.04 -0.00 -0.00 -0.00 0.08 6 6 0.00 -0.00 0.05 0.05 -0.08 -0.00 -0.00 -0.00 0.03 7 6 0.00 -0.00 0.09 0.06 -0.05 -0.00 0.00 -0.00 -0.09 8 1 0.00 -0.00 -0.58 0.07 -0.06 0.00 0.00 -0.00 0.49 9 1 0.00 -0.00 -0.38 -0.02 -0.14 0.00 0.00 0.00 -0.21 10 1 -0.00 0.00 0.02 0.01 0.04 -0.00 -0.00 0.00 -0.47 11 1 -0.00 -0.00 0.41 -0.07 -0.11 -0.00 0.00 0.00 -0.16 12 1 -0.00 0.00 0.58 -0.08 0.00 -0.00 0.00 0.00 0.48 13 6 -0.00 -0.00 -0.00 0.07 -0.05 -0.15 0.04 -0.06 -0.07 14 1 0.00 0.00 -0.00 0.05 -0.22 -0.25 -0.03 0.07 0.05 15 1 -0.00 0.01 0.00 0.07 -0.21 -0.18 0.04 0.00 -0.10 16 1 -0.01 0.00 -0.00 -0.09 0.02 0.18 0.02 -0.06 -0.14 17 6 0.00 0.00 -0.00 0.07 -0.05 0.15 -0.04 0.06 -0.07 18 1 -0.00 -0.00 -0.00 0.05 -0.22 0.25 0.03 -0.07 0.05 19 1 0.01 -0.00 -0.00 -0.09 0.02 -0.18 -0.02 0.06 -0.14 20 1 0.00 -0.01 0.00 0.07 -0.21 0.18 -0.04 -0.00 -0.10 21 6 -0.00 0.00 0.00 -0.14 0.03 0.00 0.00 0.00 0.03 22 1 -0.00 -0.01 0.00 -0.30 -0.13 0.02 -0.20 -0.00 -0.05 23 1 0.00 0.01 0.00 -0.30 -0.13 -0.02 0.20 0.00 -0.05 24 1 0.00 -0.00 -0.03 0.25 -0.06 0.00 0.00 -0.00 -0.04 22 23 24 A" A' A" Frequencies -- 947.6599 955.3209 987.7986 Red. masses -- 1.9335 2.6876 1.3666 Frc consts -- 1.0231 1.4452 0.7856 IR Inten -- 16.1119 16.0012 0.0506 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 0.00 0.17 0.24 -0.07 0.00 -0.00 0.00 0.01 2 6 -0.00 -0.00 -0.07 0.02 0.01 -0.00 -0.00 0.00 -0.00 3 6 0.00 -0.00 0.07 -0.03 0.01 0.00 -0.00 0.00 0.08 4 6 0.00 -0.00 -0.00 -0.03 -0.01 -0.00 0.00 -0.00 -0.11 5 6 -0.00 0.00 -0.06 0.01 -0.00 -0.00 0.00 0.00 -0.01 6 6 -0.00 0.00 -0.02 0.00 0.01 0.00 -0.00 0.00 0.10 7 6 0.00 0.00 0.08 -0.01 0.00 -0.00 0.00 -0.00 -0.07 8 1 0.00 0.00 -0.46 -0.01 0.02 0.00 0.00 -0.00 0.34 9 1 -0.00 0.00 0.14 0.01 0.01 -0.00 -0.00 0.00 -0.58 10 1 -0.00 0.00 0.34 0.05 -0.02 0.00 0.00 0.00 0.05 11 1 0.00 -0.00 0.04 -0.03 -0.05 0.00 0.00 -0.00 0.59 12 1 0.00 0.00 -0.41 -0.07 -0.02 -0.00 -0.00 0.00 -0.41 13 6 0.05 -0.08 -0.07 0.03 0.04 0.10 0.00 -0.00 -0.00 14 1 -0.06 0.13 0.10 -0.21 0.12 0.25 -0.01 0.01 0.01 15 1 0.05 0.02 -0.14 0.04 -0.20 -0.36 0.00 -0.01 -0.01 16 1 0.06 -0.08 -0.23 -0.18 0.12 0.12 0.01 -0.00 -0.01 17 6 -0.05 0.08 -0.07 0.03 0.04 -0.10 -0.00 0.00 -0.00 18 1 0.06 -0.13 0.10 -0.21 0.12 -0.25 0.01 -0.01 0.01 19 1 -0.06 0.08 -0.23 -0.18 0.12 -0.12 -0.01 0.00 -0.01 20 1 -0.05 -0.02 -0.14 0.04 -0.20 0.36 -0.00 0.01 -0.01 21 6 0.00 0.00 0.05 -0.22 -0.04 0.00 0.00 0.00 0.00 22 1 -0.27 -0.01 -0.06 -0.03 0.10 0.01 -0.01 0.00 -0.00 23 1 0.27 0.01 -0.06 -0.03 0.10 -0.01 0.01 -0.00 -0.00 24 1 0.00 -0.00 -0.10 -0.36 -0.00 -0.00 0.00 0.00 0.01 25 26 27 A' A" A' Frequencies -- 1021.4082 1022.6346 1049.9073 Red. masses -- 5.9395 1.3390 2.7961 Frc consts -- 3.6509 0.8250 1.8160 IR Inten -- 6.0879 0.0082 3.9373 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 -0.02 0.00 -0.00 -0.00 -0.00 0.01 0.02 -0.00 2 6 -0.02 -0.06 0.00 -0.00 -0.00 -0.00 -0.04 -0.09 0.00 3 6 -0.27 0.29 0.00 -0.00 0.00 -0.02 -0.05 -0.06 -0.00 4 6 0.12 0.01 -0.00 0.00 0.00 0.09 0.23 -0.04 0.00 5 6 -0.11 -0.31 0.00 -0.00 -0.00 -0.12 0.06 0.18 0.00 6 6 -0.09 0.08 -0.00 -0.00 0.00 0.08 -0.19 0.13 -0.00 7 6 0.39 0.04 0.00 0.00 0.00 -0.02 -0.00 -0.09 0.00 8 1 0.42 -0.13 -0.00 0.00 -0.00 0.15 0.03 -0.38 -0.00 9 1 -0.12 0.04 0.00 -0.00 0.00 -0.48 -0.47 -0.09 0.00 10 1 -0.12 -0.33 -0.00 -0.00 -0.00 0.67 0.05 0.20 -0.00 11 1 0.12 -0.05 0.00 0.00 -0.00 -0.49 0.30 -0.39 -0.00 12 1 -0.40 0.19 -0.00 -0.00 0.00 0.17 -0.29 -0.28 0.00 13 6 -0.01 -0.00 0.01 -0.00 0.00 0.00 0.01 0.01 0.00 14 1 -0.00 0.02 0.02 0.00 -0.00 -0.01 -0.01 -0.01 -0.00 15 1 -0.01 0.02 0.03 -0.00 0.00 0.01 0.01 -0.02 -0.02 16 1 0.00 -0.01 -0.02 -0.00 0.00 0.01 -0.02 0.02 0.05 17 6 -0.01 -0.00 -0.01 0.00 -0.00 0.00 0.01 0.01 -0.00 18 1 -0.00 0.02 -0.02 -0.00 0.00 -0.01 -0.01 -0.01 0.00 19 1 0.00 -0.01 0.02 0.00 -0.00 0.01 -0.02 0.02 -0.05 20 1 -0.01 0.02 -0.03 0.00 -0.00 0.01 0.01 -0.02 0.02 21 6 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 -0.00 22 1 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.03 -0.02 0.01 23 1 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.03 -0.02 -0.01 24 1 0.04 -0.01 -0.00 0.00 -0.00 0.01 0.07 0.00 0.00 28 29 30 A" A' A' Frequencies -- 1074.2398 1112.0816 1119.7315 Red. masses -- 1.1888 1.5827 2.6221 Frc consts -- 0.8083 1.1532 1.9370 IR Inten -- 0.0194 1.8995 5.1562 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 -0.00 -0.00 0.04 -0.01 0.00 -0.01 -0.04 -0.00 2 6 -0.00 0.00 0.00 0.03 -0.06 0.00 0.14 0.30 -0.00 3 6 -0.00 0.00 -0.00 -0.00 0.09 -0.00 -0.07 0.03 -0.00 4 6 -0.00 0.00 0.00 -0.06 -0.02 0.00 -0.08 -0.06 0.00 5 6 0.00 -0.00 -0.00 0.07 -0.04 -0.00 0.04 0.05 0.00 6 6 0.00 -0.00 -0.00 -0.03 0.08 -0.00 0.00 -0.09 -0.00 7 6 0.00 -0.00 0.00 -0.08 -0.07 0.00 0.04 -0.02 0.00 8 1 0.00 -0.00 -0.00 -0.06 -0.30 -0.00 0.11 -0.43 -0.00 9 1 0.00 0.00 0.00 0.13 0.22 0.00 -0.21 -0.27 0.00 10 1 0.00 -0.00 0.00 0.47 -0.19 0.00 0.10 0.03 -0.00 11 1 -0.00 0.00 -0.01 -0.04 -0.15 -0.00 -0.04 -0.39 0.00 12 1 -0.00 -0.00 0.02 0.26 0.32 0.00 -0.36 -0.20 0.00 13 6 0.06 -0.02 0.04 -0.02 -0.02 0.02 -0.02 -0.04 0.02 14 1 -0.22 0.17 0.27 0.01 0.09 0.08 0.04 0.08 0.06 15 1 0.06 -0.11 -0.37 -0.01 0.09 0.04 -0.02 0.10 0.04 16 1 -0.15 0.05 -0.08 0.05 -0.05 -0.13 0.12 -0.10 -0.23 17 6 -0.06 0.02 0.04 -0.02 -0.02 -0.02 -0.02 -0.04 -0.02 18 1 0.22 -0.17 0.27 0.01 0.09 -0.08 0.04 0.08 -0.06 19 1 0.15 -0.05 -0.08 0.05 -0.05 0.13 0.12 -0.10 0.23 20 1 -0.06 0.11 -0.37 -0.01 0.09 -0.04 -0.02 0.10 -0.04 21 6 0.00 0.00 -0.08 -0.02 0.08 -0.00 0.00 0.00 0.00 22 1 0.38 -0.01 0.10 -0.18 -0.15 0.05 -0.03 -0.03 0.01 23 1 -0.38 0.01 0.10 -0.18 -0.15 -0.05 -0.03 -0.03 -0.01 24 1 0.00 0.00 0.16 0.36 -0.02 0.00 -0.04 0.01 -0.00 31 32 33 A" A' A' Frequencies -- 1137.4092 1144.7088 1199.0400 Red. masses -- 1.3106 1.3464 1.1353 Frc consts -- 0.9990 1.0395 0.9617 IR Inten -- 0.4610 3.3154 0.0400 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 -0.00 0.06 0.04 -0.01 0.00 -0.00 0.00 0.00 2 6 0.00 0.00 -0.03 -0.01 -0.02 0.00 0.00 -0.01 -0.00 3 6 -0.00 0.00 0.00 -0.01 -0.07 -0.00 -0.02 -0.02 0.00 4 6 -0.00 -0.00 0.00 0.03 0.02 -0.00 -0.00 0.06 -0.00 5 6 -0.00 0.00 -0.00 -0.04 0.01 -0.00 0.06 -0.02 0.00 6 6 0.00 -0.00 0.00 0.02 -0.03 0.00 -0.04 -0.03 -0.00 7 6 0.00 0.00 0.00 0.02 0.06 -0.00 -0.00 0.02 -0.00 8 1 0.00 0.00 -0.03 -0.01 0.29 0.00 -0.02 0.17 -0.00 9 1 -0.00 -0.00 -0.00 -0.00 -0.05 -0.00 -0.36 -0.30 -0.00 10 1 -0.00 0.00 -0.00 -0.31 0.11 0.00 0.59 -0.22 -0.00 11 1 0.00 -0.00 -0.01 0.02 0.15 0.00 -0.07 0.53 0.00 12 1 -0.00 -0.00 0.00 -0.16 -0.20 0.00 -0.17 -0.15 -0.00 13 6 0.07 0.07 -0.04 -0.00 -0.04 0.04 -0.00 0.00 -0.00 14 1 -0.09 -0.22 -0.15 -0.03 0.17 0.18 0.01 -0.01 -0.01 15 1 0.07 -0.32 -0.19 -0.00 0.10 -0.05 -0.00 -0.00 0.01 16 1 -0.21 0.18 0.42 0.06 -0.07 -0.22 0.01 0.00 0.01 17 6 -0.07 -0.07 -0.04 -0.00 -0.04 -0.04 -0.00 0.00 0.00 18 1 0.09 0.22 -0.15 -0.03 0.17 -0.18 0.01 -0.01 0.01 19 1 0.21 -0.18 0.42 0.06 -0.07 0.22 0.01 0.00 -0.01 20 1 -0.07 0.32 -0.19 -0.00 0.10 0.05 -0.00 -0.00 -0.01 21 6 0.00 -0.00 0.03 -0.02 0.09 -0.00 -0.00 -0.00 -0.00 22 1 -0.12 0.00 -0.02 -0.24 -0.19 0.06 -0.00 0.00 -0.00 23 1 0.12 -0.00 -0.02 -0.24 -0.19 -0.06 -0.00 0.00 0.00 24 1 -0.00 0.00 -0.04 0.49 -0.03 0.00 0.01 -0.00 0.00 34 35 36 A' A" A' Frequencies -- 1221.7341 1254.6913 1254.8711 Red. masses -- 1.1575 1.8731 1.8540 Frc consts -- 1.0179 1.7373 1.7202 IR Inten -- 0.2454 1.3936 1.4140 Atom AN X Y Z X Y Z X Y Z 1 7 0.02 0.01 -0.00 0.00 -0.00 0.20 0.17 -0.07 -0.00 2 6 0.00 -0.00 0.00 0.00 -0.00 -0.02 0.06 -0.03 0.00 3 6 0.03 0.04 -0.00 -0.00 -0.00 0.00 -0.03 -0.02 -0.00 4 6 0.01 -0.05 0.00 -0.00 0.00 0.00 -0.00 0.02 -0.00 5 6 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.01 0.00 0.00 6 6 -0.04 -0.04 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 7 6 0.00 0.07 -0.00 -0.00 0.00 0.00 -0.02 0.03 -0.00 8 1 -0.06 0.50 0.00 -0.00 0.00 -0.03 -0.03 0.13 0.00 9 1 -0.41 -0.34 -0.00 0.00 0.00 0.00 0.07 0.07 -0.00 10 1 0.02 -0.02 -0.00 -0.00 0.00 -0.00 -0.10 0.04 0.00 11 1 0.07 -0.46 0.00 0.00 -0.00 0.00 0.00 -0.04 -0.00 12 1 0.36 0.31 0.00 -0.00 -0.00 -0.02 -0.13 -0.10 0.00 13 6 -0.01 -0.01 -0.00 -0.04 0.00 -0.08 -0.10 0.05 -0.04 14 1 0.01 0.02 0.01 0.11 -0.08 -0.18 0.26 -0.16 -0.31 15 1 -0.01 0.03 0.02 -0.04 0.03 0.27 -0.10 0.05 0.38 16 1 0.01 -0.01 -0.03 0.10 -0.05 0.14 0.23 -0.07 0.14 17 6 -0.01 -0.01 0.00 0.04 -0.00 -0.08 -0.10 0.05 0.04 18 1 0.01 0.02 -0.01 -0.11 0.08 -0.18 0.26 -0.16 0.31 19 1 0.01 -0.01 0.03 -0.10 0.05 0.14 0.23 -0.07 -0.14 20 1 -0.01 0.03 -0.02 0.04 -0.03 0.27 -0.10 0.05 -0.38 21 6 -0.01 -0.01 0.00 -0.00 0.00 -0.14 -0.05 0.01 0.00 22 1 0.00 0.01 -0.01 0.49 -0.07 0.12 -0.01 -0.03 0.03 23 1 0.00 0.01 0.01 -0.49 0.07 0.12 -0.01 -0.03 -0.03 24 1 0.01 -0.01 -0.00 0.00 -0.00 0.29 0.08 -0.03 -0.00 37 38 39 A' A' A' Frequencies -- 1290.0550 1337.6745 1370.2662 Red. masses -- 1.9447 5.4697 1.3471 Frc consts -- 1.9069 5.7666 1.4902 IR Inten -- 0.7820 2.6310 0.3754 Atom AN X Y Z X Y Z X Y Z 1 7 0.09 0.19 0.00 -0.09 0.05 -0.00 -0.04 0.01 0.00 2 6 -0.02 -0.05 -0.00 0.29 -0.13 0.00 0.09 -0.03 0.00 3 6 -0.01 -0.01 0.00 -0.19 -0.15 -0.00 0.05 0.07 -0.00 4 6 0.01 0.00 -0.00 -0.04 0.25 -0.00 -0.02 0.01 -0.00 5 6 -0.00 0.01 0.00 0.21 -0.07 -0.00 -0.07 0.02 -0.00 6 6 -0.00 0.01 -0.00 -0.21 -0.14 0.00 -0.02 0.01 0.00 7 6 -0.00 -0.02 0.00 -0.05 0.22 0.00 -0.01 -0.08 0.00 8 1 -0.00 -0.00 -0.00 -0.02 -0.10 0.00 -0.10 0.58 0.00 9 1 0.07 0.07 0.00 0.35 0.33 -0.00 0.24 0.22 -0.00 10 1 0.01 0.01 -0.00 -0.22 0.09 0.00 0.27 -0.11 0.00 11 1 -0.00 0.10 -0.00 0.06 -0.42 0.00 0.03 -0.34 0.00 12 1 -0.03 -0.03 -0.00 0.08 0.08 0.00 -0.43 -0.33 0.00 13 6 -0.05 -0.09 0.01 0.04 -0.01 0.00 0.01 0.00 0.00 14 1 0.13 0.22 0.12 -0.09 0.01 0.06 -0.02 -0.02 0.01 15 1 -0.05 0.30 0.08 0.04 0.00 -0.08 0.01 -0.03 -0.04 16 1 0.13 -0.15 -0.27 -0.11 0.05 0.00 -0.00 0.01 -0.02 17 6 -0.05 -0.09 -0.01 0.04 -0.01 -0.00 0.01 0.00 -0.00 18 1 0.13 0.22 -0.12 -0.09 0.01 -0.06 -0.02 -0.02 -0.01 19 1 0.13 -0.15 0.27 -0.11 0.05 -0.00 -0.00 0.01 0.02 20 1 -0.05 0.30 -0.08 0.04 0.00 0.08 0.01 -0.03 0.04 21 6 -0.03 -0.10 -0.00 0.02 -0.03 0.00 0.00 -0.01 -0.00 22 1 0.20 0.24 -0.08 0.03 0.06 -0.05 0.02 0.05 -0.03 23 1 0.20 0.24 0.08 0.03 0.06 0.05 0.02 0.05 0.03 24 1 -0.34 -0.02 0.00 -0.12 0.00 -0.00 0.05 -0.02 0.00 40 41 42 A' A" A" Frequencies -- 1446.4575 1448.4688 1477.9990 Red. masses -- 1.1423 1.1412 1.0466 Frc consts -- 1.4081 1.4107 1.3471 IR Inten -- 4.2873 4.2229 0.0012 Atom AN X Y Z X Y Z X Y Z 1 7 -0.03 0.01 -0.00 0.00 -0.00 -0.04 -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 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 4 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 5 6 0.01 -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 -0.00 0.00 0.00 0.00 -0.00 7 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 8 1 0.01 -0.05 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 9 1 -0.02 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 10 1 -0.03 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 11 1 -0.00 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 12 1 0.04 0.03 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.02 13 6 -0.01 0.02 0.04 0.02 -0.04 -0.06 -0.03 0.01 -0.01 14 1 0.08 -0.18 -0.13 -0.16 0.32 0.24 0.17 0.26 0.07 15 1 -0.00 -0.11 -0.21 0.01 0.18 0.31 -0.02 -0.26 -0.16 16 1 0.08 -0.02 -0.23 -0.16 0.05 0.39 0.36 -0.13 0.21 17 6 -0.01 0.02 -0.04 -0.02 0.04 -0.06 0.03 -0.01 -0.01 18 1 0.08 -0.18 0.13 0.16 -0.32 0.24 -0.17 -0.26 0.07 19 1 0.08 -0.02 0.23 0.16 -0.05 0.39 -0.36 0.13 0.21 20 1 -0.00 -0.11 0.21 -0.01 -0.18 0.31 0.02 0.26 -0.16 21 6 -0.08 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 0.03 22 1 0.41 0.11 0.15 -0.01 0.02 -0.01 0.12 0.19 -0.03 23 1 0.41 0.11 -0.15 0.01 -0.02 -0.01 -0.12 -0.19 -0.03 24 1 0.46 -0.13 -0.00 -0.00 0.00 -0.05 0.00 -0.00 -0.34 43 44 45 A" A' A' Frequencies -- 1487.2374 1487.7660 1490.9731 Red. masses -- 1.0401 1.2733 1.1729 Frc consts -- 1.3555 1.6605 1.5363 IR Inten -- 0.4068 7.1757 0.4756 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.01 0.00 -0.01 0.00 -0.02 -0.01 -0.00 2 6 0.00 -0.00 -0.00 -0.06 0.01 -0.00 0.02 0.00 0.00 3 6 -0.00 0.00 0.00 0.03 -0.03 0.00 0.00 0.02 -0.00 4 6 -0.00 -0.00 0.00 0.02 0.06 0.00 -0.01 -0.02 -0.00 5 6 0.00 -0.00 -0.00 -0.06 0.02 -0.00 0.02 -0.01 -0.00 6 6 0.00 0.00 0.00 -0.00 -0.06 0.00 0.01 0.01 0.00 7 6 -0.00 -0.00 -0.00 0.03 0.04 -0.00 -0.01 0.00 -0.00 8 1 -0.00 0.00 -0.01 0.06 -0.12 -0.00 -0.01 -0.03 0.00 9 1 -0.00 -0.00 0.00 0.14 0.05 -0.00 -0.06 -0.04 -0.00 10 1 -0.00 0.00 -0.00 0.28 -0.12 0.00 -0.08 0.03 0.00 11 1 -0.00 0.00 0.00 0.07 -0.23 0.00 -0.02 0.04 0.00 12 1 -0.00 0.00 -0.01 0.03 -0.04 -0.00 -0.06 -0.04 0.00 13 6 -0.02 -0.03 0.01 -0.01 -0.02 -0.01 0.02 -0.02 -0.06 14 1 0.42 0.11 -0.09 0.23 0.18 0.01 -0.22 0.25 0.22 15 1 -0.01 0.31 -0.33 -0.01 0.17 -0.14 0.02 -0.01 0.30 16 1 -0.15 0.04 0.21 -0.06 0.01 0.25 -0.02 0.00 0.28 17 6 0.02 0.03 0.01 -0.01 -0.02 0.01 0.02 -0.02 0.06 18 1 -0.42 -0.11 -0.09 0.23 0.18 -0.01 -0.22 0.25 -0.22 19 1 0.15 -0.04 0.21 -0.06 0.01 -0.25 -0.02 0.00 -0.28 20 1 0.01 -0.31 -0.33 -0.01 0.17 0.14 0.02 -0.01 -0.30 21 6 0.00 -0.00 -0.01 -0.03 0.04 -0.00 -0.06 -0.01 0.00 22 1 -0.06 -0.09 0.02 0.22 -0.27 0.26 0.25 0.14 0.06 23 1 0.06 0.09 0.02 0.22 -0.27 -0.26 0.25 0.14 -0.06 24 1 0.00 -0.00 0.16 -0.10 0.04 0.00 0.36 -0.11 -0.00 46 47 48 A' A' A" Frequencies -- 1499.4272 1506.2431 1511.3346 Red. masses -- 1.5070 1.1030 1.0464 Frc consts -- 1.9963 1.4744 1.4082 IR Inten -- 10.5969 20.4821 24.7924 Atom AN X Y Z X Y Z X Y Z 1 7 0.02 0.00 -0.00 -0.04 0.01 -0.00 0.00 0.00 -0.03 2 6 -0.10 0.04 0.00 0.02 -0.02 -0.00 -0.00 -0.00 0.00 3 6 0.01 -0.07 0.00 0.01 0.02 0.00 0.00 0.00 -0.00 4 6 0.04 0.06 -0.00 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 5 6 -0.09 0.04 -0.00 0.03 -0.02 0.00 0.00 -0.00 -0.00 6 6 -0.02 -0.09 -0.00 0.01 0.03 -0.00 0.00 0.00 -0.00 7 6 0.05 0.04 -0.00 -0.02 -0.00 0.00 -0.00 0.00 0.00 8 1 0.09 -0.15 0.00 -0.02 -0.01 -0.00 -0.00 -0.00 -0.02 9 1 0.25 0.12 0.00 -0.09 -0.05 0.00 -0.00 -0.00 0.00 10 1 0.40 -0.14 0.00 -0.12 0.03 -0.00 -0.00 0.00 0.00 11 1 0.10 -0.19 0.00 -0.02 0.01 0.00 -0.00 -0.00 -0.00 12 1 0.16 0.06 0.00 -0.04 -0.01 -0.00 -0.00 -0.00 0.01 13 6 -0.01 0.02 -0.01 -0.03 0.01 -0.00 -0.01 0.01 -0.00 14 1 -0.18 -0.00 0.07 0.18 0.26 0.07 -0.03 0.13 0.08 15 1 -0.01 -0.27 0.14 -0.02 -0.32 -0.23 -0.01 -0.22 -0.00 16 1 0.22 -0.08 -0.09 0.40 -0.15 0.19 0.23 -0.08 0.08 17 6 -0.01 0.02 0.01 -0.03 0.01 0.00 0.01 -0.01 -0.00 18 1 -0.18 -0.00 -0.07 0.18 0.26 -0.07 0.03 -0.13 0.08 19 1 0.22 -0.08 0.09 0.40 -0.15 -0.19 -0.23 0.08 0.08 20 1 -0.01 -0.27 -0.14 -0.02 -0.32 0.23 0.01 0.22 -0.00 21 6 0.00 -0.02 0.00 0.02 -0.00 -0.00 -0.00 0.00 -0.04 22 1 -0.12 0.21 -0.17 -0.05 -0.00 -0.03 -0.25 -0.35 0.05 23 1 -0.12 0.21 0.17 -0.05 -0.00 0.03 0.25 0.35 0.05 24 1 0.18 -0.05 -0.00 -0.05 0.02 0.00 -0.00 0.00 0.60 49 50 51 A' A' A' Frequencies -- 1528.7947 1531.8813 1627.8273 Red. masses -- 1.0657 1.9173 5.1713 Frc consts -- 1.4675 2.6509 8.0737 IR Inten -- 55.0079 25.2205 3.1876 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 -0.05 -0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.00 2 6 -0.01 0.02 0.00 0.04 0.10 0.00 0.02 0.15 -0.00 3 6 -0.01 -0.01 0.00 -0.12 -0.04 -0.00 -0.15 -0.24 0.00 4 6 0.00 -0.00 -0.00 0.06 -0.11 0.00 0.02 0.31 -0.00 5 6 -0.00 0.01 -0.00 0.02 0.08 -0.00 -0.05 -0.15 0.00 6 6 -0.01 -0.01 -0.00 -0.11 -0.04 -0.00 0.16 0.23 -0.00 7 6 0.01 -0.01 -0.00 0.06 -0.11 0.00 -0.02 -0.28 0.00 8 1 0.01 -0.01 -0.00 -0.01 0.47 -0.00 -0.10 0.34 -0.00 9 1 0.03 0.02 0.00 0.30 0.31 0.00 -0.33 -0.17 0.00 10 1 0.02 0.00 0.00 0.06 0.09 0.00 -0.06 -0.17 -0.00 11 1 0.00 0.02 -0.00 -0.01 0.43 -0.00 0.14 -0.41 0.00 12 1 0.04 0.03 0.00 0.32 0.35 0.00 0.32 0.16 0.00 13 6 -0.01 -0.02 0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.01 14 1 0.27 0.07 -0.06 0.03 0.08 0.03 -0.01 0.03 0.02 15 1 -0.00 0.22 -0.20 0.00 -0.04 -0.03 0.00 0.01 0.03 16 1 -0.14 0.05 0.19 0.05 -0.02 0.07 -0.00 -0.00 0.02 17 6 -0.01 -0.02 -0.00 -0.00 -0.00 0.01 0.00 -0.01 0.01 18 1 0.27 0.07 0.06 0.03 0.08 -0.03 -0.01 0.03 -0.02 19 1 -0.14 0.05 -0.19 0.05 -0.02 -0.07 -0.00 -0.00 -0.02 20 1 -0.00 0.22 0.20 0.00 -0.04 0.03 0.00 0.01 -0.03 21 6 -0.00 -0.03 -0.00 -0.01 0.01 -0.00 -0.01 0.00 0.00 22 1 -0.15 0.34 -0.26 0.07 -0.10 0.09 0.03 -0.00 0.02 23 1 -0.15 0.34 0.26 0.07 -0.10 -0.09 0.03 -0.00 -0.02 24 1 0.34 -0.10 0.00 -0.05 0.02 0.00 0.02 -0.01 0.00 52 53 54 A' A" A' Frequencies -- 1638.5892 3075.2877 3076.7109 Red. masses -- 5.6353 1.0314 1.0313 Frc consts -- 8.9147 5.7470 5.7520 IR Inten -- 6.6128 0.4441 1.3400 Atom AN X Y Z X Y Z X Y Z 1 7 0.04 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 2 6 -0.30 0.12 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 3 6 0.21 0.02 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 4 6 -0.16 0.13 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 5 6 0.33 -0.11 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 6 6 -0.24 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 7 6 0.16 -0.14 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 8 1 0.12 0.31 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 9 1 0.11 0.29 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 10 1 -0.42 0.18 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 11 1 -0.13 -0.20 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.13 -0.28 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 13 6 -0.00 -0.00 -0.00 0.00 -0.02 -0.03 -0.00 0.02 0.02 14 1 -0.02 -0.01 0.00 0.14 -0.20 0.32 -0.11 0.17 -0.27 15 1 -0.01 0.02 0.06 -0.33 -0.00 -0.01 0.26 0.00 0.01 16 1 -0.01 -0.01 -0.03 0.17 0.45 -0.01 -0.14 -0.36 0.01 17 6 -0.00 -0.00 0.00 -0.00 0.02 -0.03 -0.00 0.02 -0.02 18 1 -0.02 -0.01 -0.00 -0.14 0.20 0.32 -0.11 0.17 0.27 19 1 -0.01 -0.01 0.03 -0.17 -0.45 -0.01 -0.14 -0.36 -0.01 20 1 -0.01 0.02 -0.06 0.33 0.00 -0.01 0.26 0.00 -0.01 21 6 -0.00 0.01 0.00 0.00 0.00 0.00 -0.03 -0.01 0.00 22 1 -0.01 -0.02 0.01 0.00 -0.00 -0.01 0.11 -0.15 -0.27 23 1 -0.01 -0.02 -0.01 -0.00 0.00 -0.01 0.11 -0.15 0.27 24 1 0.03 0.01 -0.00 -0.00 -0.00 0.00 0.08 0.36 -0.00 55 56 57 A' A" A' Frequencies -- 3083.8093 3162.5983 3163.1947 Red. masses -- 1.0318 1.1077 1.1085 Frc consts -- 5.7810 6.5276 6.5347 IR Inten -- 1.1169 0.0087 0.5425 Atom AN X Y Z X Y Z X Y Z 1 7 -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 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -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 -0.00 -0.00 0.00 -0.00 0.00 7 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 8 1 -0.02 -0.00 0.00 -0.00 -0.00 0.00 0.04 0.01 0.00 9 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 10 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 11 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 12 1 0.01 -0.01 0.00 -0.00 0.00 0.00 0.02 -0.02 0.00 13 6 0.00 -0.01 -0.02 -0.01 -0.06 0.03 0.01 0.05 -0.03 14 1 0.08 -0.12 0.20 -0.17 0.23 -0.38 0.13 -0.18 0.30 15 1 -0.20 -0.00 -0.00 0.16 -0.01 0.01 -0.11 0.01 -0.01 16 1 0.10 0.26 -0.01 0.18 0.46 -0.01 -0.14 -0.36 0.01 17 6 0.00 -0.01 0.02 0.01 0.06 0.03 0.01 0.05 0.03 18 1 0.08 -0.12 -0.20 0.17 -0.23 -0.38 0.13 -0.18 -0.30 19 1 0.10 0.26 0.01 -0.18 -0.46 -0.01 -0.14 -0.36 -0.01 20 1 -0.20 -0.00 0.00 -0.16 0.01 0.01 -0.11 0.01 0.01 21 6 -0.04 -0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.06 -0.00 22 1 0.16 -0.21 -0.38 -0.02 0.03 0.05 -0.09 0.11 0.23 23 1 0.16 -0.21 0.38 0.02 -0.03 0.05 -0.09 0.11 -0.23 24 1 0.11 0.46 0.00 -0.00 -0.00 -0.00 0.11 0.48 -0.00 58 59 60 A' A" A' Frequencies -- 3170.3349 3179.3654 3181.1894 Red. masses -- 1.1077 1.1085 1.0970 Frc consts -- 6.5599 6.6017 6.5407 IR Inten -- 4.2449 0.1153 2.4983 Atom AN X Y Z X Y Z X Y Z 1 7 -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 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.04 -0.04 -0.00 4 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 6 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 7 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 8 1 0.05 0.01 0.00 -0.00 -0.00 0.00 0.02 0.00 -0.00 9 1 -0.01 0.01 -0.00 -0.00 0.00 0.00 -0.07 0.08 0.00 10 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.06 -0.16 0.00 11 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.36 0.05 0.00 12 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.41 0.48 -0.00 13 6 -0.01 -0.04 0.02 0.02 0.00 0.00 -0.04 0.00 -0.01 14 1 -0.11 0.15 -0.24 -0.02 0.03 -0.05 0.07 -0.11 0.17 15 1 0.07 -0.01 0.00 -0.21 -0.00 -0.00 0.39 0.00 0.00 16 1 0.12 0.30 -0.01 -0.02 -0.07 0.00 0.03 0.09 -0.00 17 6 -0.01 -0.04 -0.02 -0.02 -0.00 0.00 -0.04 0.00 0.01 18 1 -0.11 0.15 0.24 0.02 -0.03 -0.05 0.07 -0.11 -0.17 19 1 0.12 0.30 0.01 0.02 0.07 0.00 0.03 0.09 0.00 20 1 0.07 -0.01 -0.00 0.21 0.00 -0.00 0.39 0.00 -0.00 21 6 0.01 -0.07 -0.00 -0.00 0.00 -0.09 0.00 -0.00 0.00 22 1 -0.11 0.14 0.27 -0.23 0.30 0.54 0.00 0.00 0.00 23 1 -0.11 0.14 -0.27 0.23 -0.30 0.54 0.00 0.00 -0.00 24 1 0.14 0.60 -0.00 -0.00 -0.00 -0.02 0.01 0.02 -0.00 61 62 63 A" A' A' Frequencies -- 3183.4752 3187.2028 3192.5546 Red. masses -- 1.1077 1.0931 1.0932 Frc consts -- 6.6142 6.5425 6.5650 IR Inten -- 0.0294 0.1804 0.2305 Atom AN X Y Z X Y Z X Y Z 1 7 -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 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.03 0.03 0.00 4 6 0.00 0.00 -0.00 0.04 0.01 -0.00 0.03 0.00 -0.00 5 6 -0.00 -0.00 0.00 -0.02 -0.04 0.00 0.01 0.02 0.00 6 6 -0.00 0.00 -0.00 -0.03 0.03 -0.00 0.03 -0.04 -0.00 7 6 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.01 0.00 0.00 8 1 -0.00 0.00 0.00 -0.08 -0.01 -0.00 0.09 0.01 0.00 9 1 0.00 -0.00 0.00 0.30 -0.37 0.00 -0.36 0.44 0.00 10 1 0.00 0.00 0.00 0.20 0.52 -0.00 -0.09 -0.25 0.00 11 1 -0.00 -0.00 -0.00 -0.43 -0.07 0.00 -0.36 -0.05 0.00 12 1 0.00 -0.00 -0.00 0.03 -0.03 0.00 0.30 -0.36 -0.00 13 6 -0.06 0.01 -0.02 -0.03 0.00 -0.01 -0.03 0.00 -0.01 14 1 0.10 -0.17 0.26 0.05 -0.08 0.12 0.04 -0.07 0.11 15 1 0.57 0.00 0.01 0.32 0.00 0.00 0.31 0.00 0.00 16 1 0.03 0.10 -0.01 0.02 0.07 -0.00 0.02 0.07 -0.00 17 6 0.06 -0.01 -0.02 -0.03 0.00 0.01 -0.03 0.00 0.01 18 1 -0.10 0.17 0.26 0.05 -0.08 -0.12 0.04 -0.07 -0.11 19 1 -0.03 -0.10 -0.01 0.02 0.07 0.00 0.02 0.07 0.00 20 1 -0.57 -0.00 0.01 0.32 0.00 -0.00 0.31 0.00 -0.00 21 6 0.00 -0.00 -0.03 0.00 -0.00 0.00 -0.00 0.00 -0.00 22 1 -0.08 0.10 0.18 -0.00 0.00 0.01 0.01 -0.01 -0.01 23 1 0.08 -0.10 0.18 -0.00 0.00 -0.01 0.01 -0.01 0.01 24 1 0.00 0.00 -0.01 0.00 0.02 -0.00 -0.00 -0.01 -0.00 64 65 66 A' A' A' Frequencies -- 3198.4853 3205.9533 3228.0681 Red. masses -- 1.0937 1.0974 1.0918 Frc consts -- 6.5924 6.6455 6.7030 IR Inten -- 1.2991 0.0290 0.3135 Atom AN X Y Z X Y Z X Y Z 1 7 -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 -0.03 0.04 0.00 -0.02 0.02 0.00 0.00 0.00 -0.00 4 6 -0.04 -0.01 -0.00 -0.05 -0.01 -0.00 0.00 -0.00 0.00 5 6 0.01 0.03 -0.00 -0.02 -0.06 0.00 0.00 0.00 -0.00 6 6 -0.03 0.04 0.00 0.02 -0.02 -0.00 -0.01 0.02 0.00 7 6 0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.08 -0.01 0.00 8 1 -0.11 -0.01 0.00 0.12 0.01 0.00 0.96 0.13 -0.00 9 1 0.34 -0.40 -0.00 -0.22 0.26 -0.00 0.12 -0.15 0.00 10 1 -0.14 -0.35 0.00 0.24 0.62 -0.00 -0.02 -0.04 -0.00 11 1 0.46 0.07 0.00 0.56 0.08 -0.00 -0.03 -0.00 -0.00 12 1 0.34 -0.41 0.00 0.19 -0.23 0.00 -0.00 0.00 0.00 13 6 -0.02 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 14 1 0.02 -0.03 0.05 0.01 -0.01 0.02 0.00 -0.00 0.00 15 1 0.16 0.00 0.00 0.05 0.00 0.00 0.00 -0.00 -0.00 16 1 0.01 0.03 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 17 6 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 18 1 0.02 -0.03 -0.05 0.01 -0.01 -0.02 0.00 -0.00 -0.00 19 1 0.01 0.03 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 20 1 0.16 0.00 -0.00 0.05 0.00 -0.00 0.00 -0.00 0.00 21 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 22 1 -0.00 0.00 0.01 0.00 -0.00 -0.01 0.01 -0.02 -0.03 23 1 -0.00 0.00 -0.01 0.00 -0.00 0.01 0.01 -0.02 0.03 24 1 0.00 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.03 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 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 6 and mass 12.00000 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 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Molecular mass: 136.11262 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 689.118428 1855.629399 2163.662554 X 0.345800 0.938308 0.000000 Y 0.938308 -0.345800 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12569 0.04668 0.04003 Rotational constants (GHZ): 2.61891 0.97258 0.83411 Zero-point vibrational energy 566203.4 (Joules/Mol) 135.32586 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 77.81 193.46 318.46 362.04 402.00 (Kelvin) 483.12 486.16 506.51 536.32 597.19 609.54 682.93 798.19 808.05 906.26 1014.79 1029.34 1115.87 1197.44 1205.05 1329.69 1363.47 1374.49 1421.22 1469.58 1471.34 1510.58 1545.59 1600.04 1611.04 1636.48 1646.98 1725.15 1757.80 1805.22 1805.48 1856.10 1924.62 1971.51 2081.13 2084.02 2126.51 2139.80 2140.56 2145.18 2157.34 2167.15 2174.47 2199.59 2204.04 2342.08 2357.56 4424.65 4426.70 4436.91 4550.27 4551.13 4561.40 4574.40 4577.02 4580.31 4585.67 4593.37 4601.91 4612.65 4644.47 Zero-point correction= 0.215655 (Hartree/Particle) Thermal correction to Energy= 0.225213 Thermal correction to Enthalpy= 0.226158 Thermal correction to Gibbs Free Energy= 0.181508 Sum of electronic and zero-point Energies= -405.792405 Sum of electronic and thermal Energies= -405.782847 Sum of electronic and thermal Enthalpies= -405.781903 Sum of electronic and thermal Free Energies= -405.826553 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 141.324 38.489 93.973 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.637 Rotational 0.889 2.981 29.405 Vibrational 139.546 32.527 23.932 Vibration 1 0.596 1.976 4.662 Vibration 2 0.613 1.919 2.881 Vibration 3 0.648 1.809 1.948 Vibration 4 0.664 1.760 1.719 Vibration 5 0.680 1.712 1.537 Vibration 6 0.717 1.604 1.232 Vibration 7 0.718 1.600 1.222 Vibration 8 0.729 1.571 1.157 Vibration 9 0.744 1.528 1.068 Vibration 10 0.778 1.438 0.909 Vibration 11 0.786 1.419 0.880 Vibration 12 0.831 1.306 0.725 Vibration 13 0.910 1.129 0.534 Vibration 14 0.917 1.114 0.521 Q Log10(Q) Ln(Q) Total Bot 0.325265D-83 -83.487762 -192.237676 Total V=0 0.509080D+16 15.706786 36.166211 Vib (Bot) 0.875192D-97 -97.057896 -223.484066 Vib (Bot) 1 0.382109D+01 0.582187 1.340535 Vib (Bot) 2 0.151447D+01 0.180262 0.415068 Vib (Bot) 3 0.893143D+00 -0.049079 -0.113009 Vib (Bot) 4 0.775016D+00 -0.110689 -0.254872 Vib (Bot) 5 0.688327D+00 -0.162205 -0.373491 Vib (Bot) 6 0.554456D+00 -0.256133 -0.589768 Vib (Bot) 7 0.550252D+00 -0.259438 -0.597379 Vib (Bot) 8 0.523387D+00 -0.281177 -0.647435 Vib (Bot) 9 0.487485D+00 -0.312039 -0.718495 Vib (Bot) 10 0.424624D+00 -0.371995 -0.856550 Vib (Bot) 11 0.413310D+00 -0.383724 -0.883558 Vib (Bot) 12 0.353960D+00 -0.451046 -1.038572 Vib (Bot) 13 0.281582D+00 -0.550396 -1.267333 Vib (Bot) 14 0.276302D+00 -0.558617 -1.286262 Vib (V=0) 0.136978D+03 2.136651 4.919822 Vib (V=0) 1 0.435366D+01 0.638855 1.471018 Vib (V=0) 2 0.209488D+01 0.321158 0.739494 Vib (V=0) 3 0.152357D+01 0.182864 0.421059 Vib (V=0) 4 0.142231D+01 0.152993 0.352280 Vib (V=0) 5 0.135076D+01 0.130579 0.300668 Vib (V=0) 6 0.124661D+01 0.095729 0.220425 Vib (V=0) 7 0.124349D+01 0.094642 0.217922 Vib (V=0) 8 0.122383D+01 0.087722 0.201987 Vib (V=0) 9 0.119831D+01 0.078570 0.180915 Vib (V=0) 10 0.115598D+01 0.062949 0.144946 Vib (V=0) 11 0.114871D+01 0.060210 0.138640 Vib (V=0) 12 0.111261D+01 0.046342 0.106706 Vib (V=0) 13 0.107384D+01 0.030938 0.071238 Vib (V=0) 14 0.107126D+01 0.029897 0.068839 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.624168D+08 7.795301 17.949345 Rotational 0.595433D+06 5.774833 13.297044 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000004686 -0.000000000 -0.000004592 2 6 0.000001368 0.000000000 -0.000042347 3 6 -0.000000826 0.000000000 -0.000006936 4 6 0.000027487 0.000000000 0.000016910 5 6 0.000003949 0.000000000 -0.000008605 6 6 0.000007878 0.000000000 -0.000025931 7 6 0.000000621 -0.000000000 0.000046153 8 1 0.000008214 0.000000000 -0.000014403 9 1 0.000001077 -0.000000000 0.000007771 10 1 -0.000008564 -0.000000000 -0.000000751 11 1 -0.000010642 -0.000000000 -0.000006169 12 1 -0.000017604 -0.000000000 0.000001833 13 6 -0.000012925 0.000007297 0.000016699 14 1 0.000002508 -0.000007935 0.000005843 15 1 -0.000001126 0.000002077 0.000011606 16 1 -0.000016079 -0.000004858 0.000001371 17 6 -0.000012925 -0.000007297 0.000016699 18 1 0.000002508 0.000007935 0.000005843 19 1 -0.000016079 0.000004858 0.000001371 20 1 -0.000001126 -0.000002077 0.000011606 21 6 0.000075081 0.000000000 -0.000065333 22 1 -0.000013053 -0.000107759 0.000015252 23 1 -0.000013053 0.000107759 0.000015252 24 1 -0.000002001 -0.000000000 0.000000858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107759 RMS 0.000024368 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000099615 RMS 0.000019281 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 --- 0.00225 0.00241 0.00363 0.00747 0.01555 Eigenvalues --- 0.01641 0.01758 0.02146 0.02252 0.02549 Eigenvalues --- 0.02796 0.02866 0.02928 0.04701 0.04747 Eigenvalues --- 0.04791 0.04821 0.04886 0.04941 0.05287 Eigenvalues --- 0.05749 0.06174 0.11149 0.11680 0.11883 Eigenvalues --- 0.12311 0.12320 0.12485 0.12801 0.13417 Eigenvalues --- 0.14119 0.15541 0.16711 0.16951 0.17207 Eigenvalues --- 0.17245 0.18293 0.18748 0.19413 0.19628 Eigenvalues --- 0.19784 0.26054 0.28001 0.28130 0.28869 Eigenvalues --- 0.32248 0.33849 0.34464 0.34567 0.34768 Eigenvalues --- 0.34795 0.34920 0.34972 0.35489 0.35577 Eigenvalues --- 0.35595 0.35911 0.35927 0.36125 0.36559 Eigenvalues --- 0.38759 0.41558 0.43531 0.46169 0.47621 Eigenvalues --- 0.50908 Angle between quadratic step and forces= 63.52 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032053 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.79D-10 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85890 -0.00003 0.00000 -0.00014 -0.00014 2.85876 R2 2.86023 -0.00003 0.00000 -0.00007 -0.00007 2.86016 R3 2.86023 -0.00003 0.00000 -0.00007 -0.00007 2.86016 R4 2.84700 -0.00003 0.00000 -0.00005 -0.00005 2.84695 R5 2.63091 -0.00001 0.00000 -0.00000 -0.00000 2.63091 R6 2.62272 -0.00001 0.00000 -0.00001 -0.00001 2.62272 R7 2.62336 0.00000 0.00000 0.00001 0.00001 2.62337 R8 2.04447 -0.00002 0.00000 -0.00005 -0.00005 2.04442 R9 2.62877 -0.00000 0.00000 -0.00000 -0.00000 2.62877 R10 2.04546 -0.00001 0.00000 -0.00004 -0.00004 2.04542 R11 2.62106 -0.00000 0.00000 0.00001 0.00001 2.62107 R12 2.04540 -0.00000 0.00000 -0.00000 -0.00000 2.04540 R13 2.63365 -0.00002 0.00000 -0.00006 -0.00006 2.63359 R14 2.04539 0.00000 0.00000 0.00001 0.00001 2.04540 R15 2.03905 -0.00000 0.00000 0.00001 0.00001 2.03906 R16 2.05431 -0.00001 0.00000 -0.00001 -0.00001 2.05430 R17 2.05020 0.00000 0.00000 0.00000 0.00000 2.05021 R18 2.05629 -0.00000 0.00000 -0.00000 -0.00000 2.05629 R19 2.05431 -0.00001 0.00000 -0.00001 -0.00001 2.05430 R20 2.05629 -0.00000 0.00000 -0.00000 -0.00000 2.05629 R21 2.05020 0.00000 0.00000 0.00000 0.00000 2.05021 R22 2.05253 0.00010 0.00000 0.00028 0.00028 2.05280 R23 2.05253 0.00010 0.00000 0.00028 0.00028 2.05280 R24 2.05431 -0.00000 0.00000 -0.00000 -0.00000 2.05431 A1 1.91511 -0.00002 0.00000 -0.00016 -0.00016 1.91495 A2 1.91511 -0.00002 0.00000 -0.00016 -0.00016 1.91495 A3 1.96906 0.00004 0.00000 0.00020 0.00020 1.96927 A4 1.91158 0.00004 0.00000 0.00032 0.00032 1.91189 A5 1.87589 -0.00002 0.00000 -0.00009 -0.00009 1.87580 A6 1.87589 -0.00002 0.00000 -0.00009 -0.00009 1.87580 A7 2.06099 -0.00004 0.00000 -0.00008 -0.00008 2.06091 A8 2.11481 0.00004 0.00000 0.00009 0.00009 2.11490 A9 2.10738 -0.00000 0.00000 -0.00001 -0.00001 2.10737 A10 2.08545 0.00001 0.00000 0.00006 0.00006 2.08551 A11 2.12551 -0.00001 0.00000 -0.00008 -0.00008 2.12542 A12 2.07223 0.00000 0.00000 0.00002 0.00002 2.07225 A13 2.10026 -0.00002 0.00000 -0.00009 -0.00009 2.10017 A14 2.08222 0.00001 0.00000 0.00003 0.00003 2.08226 A15 2.10070 0.00001 0.00000 0.00005 0.00005 2.10075 A16 2.08858 0.00000 0.00000 0.00004 0.00004 2.08862 A17 2.09664 0.00001 0.00000 0.00006 0.00006 2.09671 A18 2.09796 -0.00001 0.00000 -0.00010 -0.00010 2.09786 A19 2.10494 0.00001 0.00000 0.00002 0.00002 2.10497 A20 2.10085 -0.00001 0.00000 -0.00009 -0.00009 2.10076 A21 2.07739 0.00000 0.00000 0.00007 0.00007 2.07746 A22 2.07976 -0.00000 0.00000 -0.00002 -0.00002 2.07974 A23 2.13658 -0.00002 0.00000 -0.00018 -0.00018 2.13640 A24 2.06685 0.00002 0.00000 0.00019 0.00019 2.06704 A25 1.89175 -0.00001 0.00000 -0.00010 -0.00010 1.89165 A26 1.90983 -0.00000 0.00000 0.00004 0.00004 1.90987 A27 1.89378 -0.00001 0.00000 -0.00004 -0.00004 1.89374 A28 1.91844 0.00000 0.00000 -0.00006 -0.00006 1.91838 A29 1.92975 0.00001 0.00000 0.00002 0.00002 1.92976 A30 1.91981 0.00001 0.00000 0.00015 0.00015 1.91996 A31 1.89175 -0.00001 0.00000 -0.00010 -0.00010 1.89165 A32 1.89378 -0.00001 0.00000 -0.00004 -0.00004 1.89374 A33 1.90983 -0.00000 0.00000 0.00004 0.00004 1.90987 A34 1.92975 0.00001 0.00000 0.00002 0.00002 1.92976 A35 1.91844 0.00000 0.00000 -0.00006 -0.00006 1.91838 A36 1.91981 0.00001 0.00000 0.00015 0.00015 1.91996 A37 1.91099 -0.00003 0.00000 -0.00015 -0.00015 1.91084 A38 1.91099 -0.00003 0.00000 -0.00015 -0.00015 1.91084 A39 1.87913 0.00001 0.00000 -0.00002 -0.00002 1.87912 A40 1.93217 0.00005 0.00000 0.00049 0.00049 1.93266 A41 1.91489 0.00000 0.00000 -0.00010 -0.00010 1.91479 A42 1.91489 0.00000 0.00000 -0.00010 -0.00010 1.91479 D1 -1.05055 -0.00001 0.00000 -0.00010 -0.00010 -1.05065 D2 2.09104 -0.00001 0.00000 -0.00010 -0.00010 2.09095 D3 1.05055 0.00001 0.00000 0.00010 0.00010 1.05065 D4 -2.09104 0.00001 0.00000 0.00010 0.00010 -2.09095 D5 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D6 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D7 -1.03352 -0.00001 0.00000 0.00041 0.00041 -1.03310 D8 1.05849 -0.00002 0.00000 0.00030 0.00030 1.05879 D9 -3.12982 -0.00001 0.00000 0.00048 0.00048 -3.12934 D10 -3.13676 0.00000 0.00000 0.00051 0.00051 -3.13625 D11 -1.04475 -0.00000 0.00000 0.00039 0.00039 -1.04436 D12 1.05012 0.00001 0.00000 0.00057 0.00057 1.05069 D13 1.11353 0.00001 0.00000 0.00050 0.00050 1.11404 D14 -3.07765 0.00001 0.00000 0.00039 0.00039 -3.07726 D15 -0.98277 0.00002 0.00000 0.00057 0.00057 -0.98220 D16 1.03352 0.00001 0.00000 -0.00041 -0.00041 1.03310 D17 3.12982 0.00001 0.00000 -0.00048 -0.00048 3.12934 D18 -1.05849 0.00002 0.00000 -0.00030 -0.00030 -1.05879 D19 3.13676 -0.00000 0.00000 -0.00051 -0.00051 3.13625 D20 -1.05012 -0.00001 0.00000 -0.00057 -0.00057 -1.05069 D21 1.04475 0.00000 0.00000 -0.00039 -0.00039 1.04436 D22 -1.11353 -0.00001 0.00000 -0.00050 -0.00050 -1.11404 D23 0.98277 -0.00002 0.00000 -0.00057 -0.00057 0.98220 D24 3.07765 -0.00001 0.00000 -0.00039 -0.00039 3.07726 D25 -1.06066 -0.00001 0.00000 -0.00021 -0.00021 -1.06087 D26 1.06066 0.00001 0.00000 0.00021 0.00021 1.06087 D27 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.10902 0.00000 0.00000 -0.00007 -0.00007 3.10895 D29 -1.05284 0.00003 0.00000 0.00035 0.00035 -1.05249 D30 1.02809 0.00002 0.00000 0.00014 0.00014 1.02823 D31 1.05284 -0.00003 0.00000 -0.00035 -0.00035 1.05249 D32 -3.10902 -0.00000 0.00000 0.00007 0.00007 -3.10895 D33 -1.02809 -0.00002 0.00000 -0.00014 -0.00014 -1.02823 D34 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D36 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D37 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D38 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D39 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D40 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D41 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D42 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D43 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D44 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D47 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D48 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D49 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D52 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D53 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D55 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D56 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001349 0.001800 YES RMS Displacement 0.000321 0.001200 YES Predicted change in Energy=-1.092258D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5129 -DE/DX = 0.0 ! ! R2 R(1,13) 1.5136 -DE/DX = 0.0 ! ! R3 R(1,17) 1.5136 -DE/DX = 0.0 ! ! R4 R(1,21) 1.5066 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3922 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3879 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3882 -DE/DX = 0.0 ! ! R8 R(3,12) 1.0819 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3911 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0824 -DE/DX = 0.0 ! ! R11 R(5,6) 1.387 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0824 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3937 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0824 -DE/DX = 0.0 ! ! R15 R(7,8) 1.079 -DE/DX = 0.0 ! ! R16 R(13,14) 1.0871 -DE/DX = 0.0 ! ! R17 R(13,15) 1.0849 -DE/DX = 0.0 ! ! R18 R(13,16) 1.0881 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0871 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0881 -DE/DX = 0.0 ! ! R21 R(17,20) 1.0849 -DE/DX = 0.0 ! ! R22 R(21,22) 1.0861 -DE/DX = 0.0001 ! ! R23 R(21,23) 1.0861 -DE/DX = 0.0001 ! ! R24 R(21,24) 1.0871 -DE/DX = 0.0 ! ! A1 A(2,1,13) 109.7278 -DE/DX = 0.0 ! ! A2 A(2,1,17) 109.7278 -DE/DX = 0.0 ! ! A3 A(2,1,21) 112.8191 -DE/DX = 0.0 ! ! A4 A(13,1,17) 109.5252 -DE/DX = 0.0 ! ! A5 A(13,1,21) 107.4808 -DE/DX = 0.0 ! ! A6 A(17,1,21) 107.4808 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.0862 -DE/DX = 0.0 ! ! A8 A(1,2,7) 121.1698 -DE/DX = 0.0 ! ! A9 A(3,2,7) 120.7441 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.4872 -DE/DX = 0.0 ! ! A11 A(2,3,12) 121.7825 -DE/DX = 0.0 ! ! A12 A(4,3,12) 118.7303 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.3361 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.3027 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.3613 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.667 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.1288 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.2043 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.6044 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.3698 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.0258 -DE/DX = 0.0 ! ! A22 A(2,7,6) 119.1613 -DE/DX = 0.0 ! ! A23 A(2,7,8) 122.4169 -DE/DX = 0.0 ! ! A24 A(6,7,8) 118.4218 -DE/DX = 0.0 ! ! A25 A(1,13,14) 108.3896 -DE/DX = 0.0 ! ! A26 A(1,13,15) 109.4251 -DE/DX = 0.0 ! ! A27 A(1,13,16) 108.5056 -DE/DX = 0.0 ! ! A28 A(14,13,15) 109.9187 -DE/DX = 0.0 ! ! A29 A(14,13,16) 110.5663 -DE/DX = 0.0 ! ! A30 A(15,13,16) 109.9969 -DE/DX = 0.0 ! ! A31 A(1,17,18) 108.3896 -DE/DX = 0.0 ! ! A32 A(1,17,19) 108.5056 -DE/DX = 0.0 ! ! A33 A(1,17,20) 109.4251 -DE/DX = 0.0 ! ! A34 A(18,17,19) 110.5663 -DE/DX = 0.0 ! ! A35 A(18,17,20) 109.9187 -DE/DX = 0.0 ! ! A36 A(19,17,20) 109.9969 -DE/DX = 0.0 ! ! A37 A(1,21,22) 109.4919 -DE/DX = 0.0 ! ! A38 A(1,21,23) 109.4919 -DE/DX = 0.0 ! ! A39 A(1,21,24) 107.6662 -DE/DX = 0.0 ! ! A40 A(22,21,23) 110.705 -DE/DX = 0.0 ! ! A41 A(22,21,24) 109.715 -DE/DX = 0.0 ! ! A42 A(23,21,24) 109.715 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) -60.192 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) 119.808 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) 60.192 -DE/DX = 0.0 ! ! D4 D(17,1,2,7) -119.808 -DE/DX = 0.0 ! ! D5 D(21,1,2,3) 180.0 -DE/DX = 0.0 ! ! D6 D(21,1,2,7) 0.0 -DE/DX = 0.0 ! ! D7 D(2,1,13,14) -59.2162 -DE/DX = 0.0 ! ! D8 D(2,1,13,15) 60.647 -DE/DX = 0.0 ! ! D9 D(2,1,13,16) -179.3256 -DE/DX = 0.0 ! ! D10 D(17,1,13,14) -179.7231 -DE/DX = 0.0 ! ! D11 D(17,1,13,15) -59.86 -DE/DX = 0.0 ! ! D12 D(17,1,13,16) 60.1674 -DE/DX = 0.0 ! ! D13 D(21,1,13,14) 63.8008 -DE/DX = 0.0 ! ! D14 D(21,1,13,15) -176.3361 -DE/DX = 0.0 ! ! D15 D(21,1,13,16) -56.3087 -DE/DX = 0.0 ! ! D16 D(2,1,17,18) 59.2162 -DE/DX = 0.0 ! ! D17 D(2,1,17,19) 179.3256 -DE/DX = 0.0 ! ! D18 D(2,1,17,20) -60.647 -DE/DX = 0.0 ! ! D19 D(13,1,17,18) 179.7231 -DE/DX = 0.0 ! ! D20 D(13,1,17,19) -60.1674 -DE/DX = 0.0 ! ! D21 D(13,1,17,20) 59.86 -DE/DX = 0.0 ! ! D22 D(21,1,17,18) -63.8008 -DE/DX = 0.0 ! ! D23 D(21,1,17,19) 56.3087 -DE/DX = 0.0 ! ! D24 D(21,1,17,20) 176.3361 -DE/DX = 0.0 ! ! D25 D(2,1,21,22) -60.7715 -DE/DX = 0.0 ! ! D26 D(2,1,21,23) 60.7715 -DE/DX = 0.0 ! ! D27 D(2,1,21,24) 180.0 -DE/DX = 0.0 ! ! D28 D(13,1,21,22) 178.1338 -DE/DX = 0.0 ! ! D29 D(13,1,21,23) -60.3232 -DE/DX = 0.0 ! ! D30 D(13,1,21,24) 58.9053 -DE/DX = 0.0 ! ! D31 D(17,1,21,22) 60.3232 -DE/DX = 0.0 ! ! D32 D(17,1,21,23) -178.1338 -DE/DX = 0.0 ! ! D33 D(17,1,21,24) -58.9053 -DE/DX = 0.0 ! ! D34 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D35 D(1,2,3,12) 0.0 -DE/DX = 0.0 ! ! D36 D(7,2,3,4) 0.0 -DE/DX = 0.0 ! ! D37 D(7,2,3,12) 180.0 -DE/DX = 0.0 ! ! D38 D(1,2,7,6) 180.0 -DE/DX = 0.0 ! ! D39 D(1,2,7,8) 0.0 -DE/DX = 0.0 ! ! D40 D(3,2,7,6) 0.0 -DE/DX = 0.0 ! ! D41 D(3,2,7,8) 180.0 -DE/DX = 0.0 ! ! D42 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D43 D(2,3,4,11) 180.0 -DE/DX = 0.0 ! ! D44 D(12,3,4,5) 180.0 -DE/DX = 0.0 ! ! D45 D(12,3,4,11) 0.0 -DE/DX = 0.0 ! ! D46 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D47 D(3,4,5,10) 180.0 -DE/DX = 0.0 ! ! D48 D(11,4,5,6) 180.0 -DE/DX = 0.0 ! ! D49 D(11,4,5,10) 0.0 -DE/DX = 0.0 ! ! D50 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D51 D(4,5,6,9) 180.0 -DE/DX = 0.0 ! ! D52 D(10,5,6,7) 180.0 -DE/DX = 0.0 ! ! D53 D(10,5,6,9) 0.0 -DE/DX = 0.0 ! ! D54 D(5,6,7,2) 0.0 -DE/DX = 0.0 ! ! D55 D(5,6,7,8) 180.0 -DE/DX = 0.0 ! ! D56 D(9,6,7,2) 180.0 -DE/DX = 0.0 ! ! D57 D(9,6,7,8) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.169056D+01 0.429698D+01 0.143332D+02 x -0.233741D-01 -0.594111D-01 -0.198174D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.169040D+01 -0.429657D+01 -0.143318D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.104549D+03 0.154925D+02 0.172378D+02 aniso 0.482410D+02 0.714858D+01 0.795387D+01 xx 0.107204D+03 0.158860D+02 0.176755D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.754646D+02 0.111827D+02 0.124424D+02 zx 0.972200D-01 0.144065D-01 0.160294D-01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.130978D+03 0.194090D+02 0.215954D+02 ---------------------------------------------------------------------- Dipole orientation: 7 -0.00000000 -0.00000000 -0.00000000 6 -0.03952786 -0.00000000 -2.85862604 6 2.26421877 -0.00000001 -4.12922849 6 2.29209488 -0.00000001 -6.75244519 6 0.03749639 -0.00000000 -8.10419716 6 -2.24627792 0.00000001 -6.81798133 6 -2.30218234 0.00000001 -4.18492704 1 -4.11565507 0.00000001 -3.25270911 1 -4.01329732 0.00000001 -7.84815123 1 0.06663119 -0.00000000 -10.14938737 1 4.08636485 -0.00000002 -7.73452748 1 4.04645408 -0.00000002 -3.12748295 6 1.35157356 -2.33614255 0.94687872 1 0.35920020 -3.99020782 0.24014547 1 3.28261940 -2.33291162 0.25811841 1 1.33830562 -2.30953295 3.00295778 6 1.35157358 2.33614254 0.94687872 1 0.35920023 3.99020782 0.24014547 1 1.33830563 2.30953293 3.00295778 1 3.28261941 2.33291159 0.25811841 6 -2.60865907 0.00000001 1.14030785 1 -3.61461537 1.68854136 0.54891763 1 -3.61461538 -1.68854134 0.54891763 1 -2.39588486 0.00000001 3.18356680 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.169056D+01 0.429698D+01 0.143332D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.169056D+01 0.429698D+01 0.143332D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.104549D+03 0.154925D+02 0.172378D+02 aniso 0.482410D+02 0.714858D+01 0.795387D+01 xx 0.107206D+03 0.158862D+02 0.176758D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.754646D+02 0.111827D+02 0.124424D+02 zx 0.231495D+00 0.343040D-01 0.381683D-01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.130976D+03 0.194087D+02 0.215951D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C9H14N1(1+)\BESSELMAN\0 4-Aug-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6 -311+G(2d,p) Freq\\C9H14N(+1) N,N,N-trimethylbenzenaminium Cs\\1,1\N,0 .,0.0000000009,0.\C,0.,-0.0000000037,1.512864367\C,1.2282700977,-0.000 0000014,2.168318507\C,1.2622129511,-0.0000000055,3.5561283604\C,0.0791 349991,-0.0000000118,4.2878721758\C,-1.1386814484,-0.000000014,3.62401 04513\C,-1.1875268029,-0.00000001,2.231200336\H,-2.1539041241,-0.00000 00119,1.7512073493\H,-2.0661211902,-0.000000019,4.1820292377\H,0.10951 47093,-0.000000015,5.3698236075\H,2.2187944153,-0.0000000037,4.0626464 083\H,2.1639689491,0.0000000035,1.6252284788\C,0.7082256899,1.23623340 21,-0.5109075804\H,0.1883053562,2.1115270466,-0.1296954601\H,1.7350328 01,1.2345236635,-0.1605947285\H,0.6861618868,1.2221522072,-1.598736683 6\C,0.7082256985,-1.2362333922,-0.5109075879\H,0.1883053709,-2.1115270 426,-0.129695473\H,0.6861618953,-1.2221521908,-1.5987366911\H,1.735032 8096,-1.2345236486,-0.160594736\C,-1.388654085,-0.0000000021,-0.584280 8962\H,-1.916605421,-0.8935376071,-0.2640004724\H,-1.9166054273,0.8935 375972,-0.264000467\H,-1.2910191646,0.0000000015,-1.6669803877\\Versio n=ES64L-G16RevC.01\State=1-A'\HF=-406.0080604\RMSD=3.499e-09\RMSF=2.43 7e-05\ZeroPoint=0.2156555\Thermal=0.2252135\ETot=-405.7828469\HTot=-40 5.7819027\GTot=-405.8265525\Dipole=-0.0233741,0.,-1.6903989\DipoleDeri v=-0.2880945,0.,0.0352391,0.,-0.2623342,0.,-0.010511,0.,-0.3607702,0.0 90002,0.,-0.0094205,0.,-0.0876314,0.,-0.0108362,0.,0.6088877,-0.064015 9,0.,0.0079574,0.,-0.0910269,0.,-0.0943141,0.,-0.1315039,0.0938917,0., 0.0773632,0.,-0.0849741,0.,0.0973401,0.,-0.0182374,-0.055765,0.,-0.000 3335,0.,-0.070191,0.,0.0037384,0.,0.1356467,0.0813803,0.,-0.0814555,0. ,-0.0857378,0.,-0.1083503,0.,-0.0121491,-0.0603687,0.,-0.049881,0.,-0. 08238,0.,0.0866111,0.,-0.1239866,0.032327,0.,-0.069554,0.,0.1274735,0. ,-0.0505641,0.,0.0724851,0.0174022,0.,0.0306526,0.,0.1356759,0.,0.0275 502,0.,0.0498678,0.0867371,0.,-0.0019265,0.,0.1344711,0.,-0.0025423,0. ,0.0021924,0.0140664,0.,-0.0286923,0.,0.1338929,0.,-0.0255479,0.,0.055 0638,0.0333206,0.,0.0901409,0.,0.1301162,0.,0.0675675,0.,0.03119,0.120 7951,0.1262956,-0.0910869,0.1238101,0.2951249,-0.1672626,-0.0506557,-0 .1047432,0.0814121,0.0384696,0.0352459,0.0401883,0.0051028,0.0383662,- 0.020528,0.0432055,-0.0273184,0.0808818,0.0116108,-0.0042257,-0.043093 9,0.028737,0.0532401,0.0208422,-0.0577996,0.0166027,0.0949987,0.095541 7,-0.0230455,-0.0132322,-0.0242047,0.0608843,-0.0171417,0.0003155,0.00 33151,-0.047547,0.1207951,-0.1262956,-0.0910869,-0.1238101,0.2951249,0 .1672626,-0.0506557,0.1047432,0.0814121,0.0384696,-0.0352458,0.0401883 ,-0.0051028,0.0383662,0.020528,0.0432055,0.0273184,0.0808818,0.0955417 ,0.0230455,-0.0132322,0.0242047,0.0608843,0.0171417,0.0003155,-0.00331 51,-0.047547,0.0116108,0.0042256,-0.0430939,-0.028737,0.0532401,-0.020 8422,-0.0577996,-0.0166027,0.0949987,0.3373084,0.,0.1784779,0.,0.06408 34,0.,0.1015642,0.,0.1140849,0.045444,-0.0027278,-0.0110188,-0.017515, 0.0179964,0.0552065,0.021055,0.0547539,0.0896437,0.045444,0.0027278,-0 .0110188,0.017515,0.0179964,-0.0552065,0.021055,-0.0547539,0.0896437,0 .0580859,0.,0.0579194,0.,0.1073386,0.,0.0060533,0.,-0.02155\Polar=107. 2038179,0.0000001,75.4646244,0.09722,-0.0000002,130.9780888\Quadrupole =-1.1318164,-8.5879692,9.7197856,0.,0.2795337,0.\PG=CS [SG(C7H6N1),X(C 2H8)]\NImag=0\\0.50818396,0.,0.46846273,0.00964538,0.,0.47596801,-0.10 853968,0.,0.00207932,0.70711986,0.,-0.06780410,0.,0.,0.16949140,0.0000 4128,0.,-0.11815498,-0.01608549,0.,0.52730439,0.00904612,0.,-0.0044719 5,-0.27854351,0.,-0.10479104,0.71165741,0.,-0.00136590,0.,0.,-0.062205 30,0.,0.,0.13224501,-0.03110375,0.,-0.03224190,-0.03258168,0.,-0.14776 157,-0.04341726,0.,0.68517653,-0.00671275,0.,-0.00546443,0.03234144,0. ,-0.02667277,-0.12901146,0.,-0.03990774,0.72639124,0.,0.00638232,0.,0. ,0.00493624,0.,0.,-0.06269634,0.,0.,0.13823153,-0.00199046,0.,0.004343 31,-0.08357303,0.,-0.03017017,0.02832555,0.,-0.33342419,0.03610062,0., 0.67782127,-0.00153563,0.,0.00118288,-0.07132312,0.,-0.00000628,0.0387 3972,0.,0.07315160,-0.27501060,0.,0.05588012,0.66050625,0.,-0.00118140 ,0.,0.,-0.00618545,0.,0.,0.00741996,0.,0.,-0.06557564,0.,0.,0.14031377 ,0.00058184,0.,-0.00037701,0.00166040,0.,0.00042079,0.02892189,0.,-0.0 3033870,0.11942583,0.,-0.18852992,0.00619280,0.,0.75224424,-0.00498688 ,0.,0.00477404,0.03691695,0.,0.02505151,-0.01967581,0.,-0.02687707,-0. 05845053,0.,0.02456302,-0.29118152,0.,-0.11766932,0.72913508,0.,0.0081 6162,0.,0.,0.00382461,0.,0.,-0.00525035,0.,0.,0.00834004,0.,0.,-0.0653 9605,0.,0.,0.13810211,0.00218740,0.,0.00224620,0.07996707,0.,-0.032851 99,-0.03373128,0.,-0.04719086,-0.01706990,0.,0.06665880,-0.05454887,0. ,-0.18168891,-0.03396449,0.,0.67314355,0.01069323,0.,0.00153457,-0.280 17172,0.,0.11533071,-0.06026124,0.,-0.02073639,-0.01579430,0.,0.031084 18,0.03223685,0.,-0.03238279,-0.12859467,0.,-0.04060207,0.73248110,0., -0.00091431,0.,0.,-0.05784256,0.,0.,0.01067557,0.,0.,-0.00566110,0.,0. ,0.00729996,0.,0.,-0.06377675,0.,0.,0.12982198,0.02630617,0.,-0.029283 27,0.04395858,0.,-0.16191945,0.02881985,0.,0.05764214,0.02492788,0.,-0 .05079979,-0.07661026,0.,-0.02392858,0.02794231,0.,-0.32065616,0.04162 994,0.,0.66476386,0.00010133,0.,-0.00169592,-0.01797630,0.,-0.01333713 ,-0.00240236,0.,0.00414987,0.00047527,0.,0.00048256,0.00150884,0.,0.00 044995,0.00338192,0.,0.00050335,-0.28998167,0.,-0.11222108,0.30309869, 0.,-0.00399014,0.,0.,0.00305734,0.,0.,0.00514521,0.,0.,-0.00118301,0., 0.,0.00710740,0.,0.,0.00412304,0.,0.,-0.03416988,0.,0.,0.02375418,-0.0 0169992,0.,0.00111179,0.01412090,0.,0.01149889,0.00347230,0.,-0.001496 01,0.00074294,0.,-0.00110718,0.00073689,0.,-0.00557405,-0.03001544,0., -0.01046987,-0.11332221,0.,-0.11274102,0.12427036,0.,0.12561850,0.0003 8565,0.,-0.00054709,0.00146809,0.,-0.00093851,0.00011378,0.,-0.0010069 4,-0.00343207,0.,-0.00349419,-0.01814774,0.,0.01571440,-0.26682899,0., 0.12444688,0.00546062,0.,-0.00297242,0.00085206,0.,0.00018586,0.279991 05,0.,0.00045973,0.,0.,0.00653636,0.,0.,-0.00100945,0.,0.,0.00715867,0 .,0.,0.00449988,0.,0.,-0.03840695,0.,0.,0.00348270,0.,0.,-0.00405483,0 .,0.,0.02612580,0.00140437,0.,-0.00106278,-0.00161622,0.,-0.00413119,- 0.00078248,0.,-0.00064879,-0.00333344,0.,-0.00091840,-0.01453472,0.,0. 01290699,0.12383468,0.,-0.13461608,0.02732996,0.,-0.01334931,0.0000035 0,0.,0.00114574,-0.13221368,0.,0.13974383,0.00014109,0.,-0.00000974,-0 .00175062,0.,0.00005161,-0.00405778,0.,0.00273668,0.00529855,0.,0.0281 9256,-0.06094015,0.,-0.00784088,0.00387709,0.,-0.02903019,-0.00435918, 0.,-0.00248924,0.00002057,0.,-0.00132492,0.00099055,0.,0.00043174,0.05 969726,0.,-0.00124145,0.,0.,0.00003486,0.,0.,0.00696661,0.,0.,0.004086 68,0.,0.,-0.04015538,0.,0.,0.00421264,0.,0.,0.00739524,0.,0.,-0.000064 38,0.,0.,-0.00395279,0.,0.,0.02661150,-0.00005042,0.,-0.00009979,0.000 08233,0.,0.00083397,0.00252579,0.,0.00033393,-0.00201747,0.,-0.0108919 6,-0.00786745,0.,-0.34145214,0.00117892,0.,-0.00944351,-0.00226116,0., 0.00061189,0.00017815,0.,-0.00045253,-0.00004283,0.,0.00072619,0.00842 527,0.,0.35957542,0.00028732,0.,0.00043307,0.00156722,0.,0.00065006,0. 00407937,0.,0.00190027,-0.28000606,0.,-0.11642731,-0.01797412,0.,-0.01 401480,-0.00304898,0.,0.00362598,0.00020921,0.,0.00096080,-0.00002091, 0.,-0.00006305,-0.00082184,0.,-0.00076155,0.00097207,0.,0.00003350,0.2 9391152,0.,0.00068696,0.,0.,0.00704153,0.,0.,0.00359400,0.,0.,-0.03869 491,0.,0.,0.00439426,0.,0.,0.00684822,0.,0.,-0.00087758,0.,0.,-0.00084 166,0.,0.,-0.00017869,0.,0.,-0.00372836,0.,0.,0.02624737,-0.00164661,0 .,-0.00101691,0.00136031,0.,-0.00419395,-0.02838698,0.,-0.01180695,-0. 11575497,0.,-0.12151796,0.01617969,0.,0.01290351,0.00346009,0.,-0.0013 2751,0.00073297,0.,-0.00076758,-0.00006087,0.,0.00005335,0.00083210,0. ,0.00045585,-0.00046808,0.,0.00073568,0.12383886,0.,0.12563688,0.00036 455,0.,0.00127928,-0.01807751,0.,0.01611046,-0.26940349,0.,0.11950413, 0.00459134,0.,-0.00125450,0.00146078,0.,-0.00073009,0.00044764,0.,-0.0 0052758,-0.00296979,0.,-0.00432631,-0.00074398,0.,0.00084155,-0.000017 80,0.,0.00006010,0.00004418,0.,-0.00019377,0.00082631,0.,0.00001284,0. 28184826,0.,-0.00356606,0.,0.,0.00287116,0.,0.,-0.03413112,0.,0.,0.004 30350,0.,0.,0.00733273,0.,0.,-0.00121416,0.,0.,0.00494788,0.,0.,0.0010 8819,0.,0.,-0.00084511,0.,0.,-0.00009183,0.,0.,-0.00426152,0.,0.,0.024 25061,0.00101148,0.,0.00094699,-0.01251455,0.,0.01109380,0.11923350,0. ,-0.12682980,0.02982385,0.,-0.01236028,-0.00140403,0.,-0.00560700,-0.0 0076907,0.,-0.00093529,-0.00320251,0.,-0.00102718,-0.00069839,0.,0.000 45968,0.00007634,0.,0.00006527,0.00136103,0.,-0.00052794,-0.00016407,0 .,0.00118073,-0.13059596,0.,0.13761091,-0.09917358,-0.01819226,0.00337 749,0.00063000,-0.00051570,0.00933683,0.00105310,-0.00051092,-0.001886 01,-0.00056128,-0.00008105,0.00005657,0.00011460,0.00015981,-0.0002042 8,-0.00010573,0.00009709,-0.00011971,-0.00054013,-0.00012911,-0.000697 51,-0.00003571,-0.00018118,-0.00000778,-0.00001801,-0.00001810,-0.0001 1342,-0.00004298,-0.00001744,0.00003757,0.00001178,-0.00005833,-0.0001 4635,-0.00064743,0.00057768,-0.00027597,0.58963562,-0.01811785,-0.1191 0291,0.00728322,0.00063306,0.00022130,0.01473239,0.00054680,-0.0003676 8,-0.00157601,-0.00076482,0.00000053,-0.00010313,0.00006860,0.00010474 ,-0.00025820,0.00041579,-0.00017069,-0.00016453,-0.00017460,-0.0005744 1,-0.00262690,-0.00004859,0.00018724,0.00027322,-0.00001747,0.00006558 ,-0.00023743,-0.00003660,0.00001364,-0.00000521,0.00000869,-0.00004565 ,-0.00022421,-0.00034090,0.00021103,0.00055167,-0.08249597,0.47873823, 0.00789576,0.01534359,-0.09109551,0.01785288,0.02628072,-0.02203274,-0 .00016877,0.00187915,-0.00135678,0.00082408,-0.00038527,0.00053114,0.0 0050045,0.00001766,-0.00036517,0.00013311,-0.00156245,-0.00094531,-0.0 0261730,0.00148431,-0.00159887,0.00010033,0.00067754,-0.00002006,-0.00 003649,-0.00015691,-0.00019932,0.00001005,0.00012698,0.00002879,-0.000 04771,0.00004089,0.00010932,0.00026889,0.00024023,-0.00106110,0.037942 94,0.06608935,0.59839229,0.00619042,-0.01803466,-0.00585024,0.00064176 ,-0.00011432,-0.00095359,-0.00051471,-0.00005802,0.00017020,0.00020642 ,-0.00011305,-0.00022510,-0.00014307,-0.00000238,-0.00004725,0.0000459 6,0.00003062,0.00014272,0.00008327,0.00007998,-0.00020643,-0.00004380, -0.00005373,0.00002640,0.00000158,-0.00001683,0.00000522,0.00000518,0. 00001577,-0.00000698,-0.00000868,0.00001923,0.00001302,0.00011531,0.00 011493,0.00007003,-0.11923359,0.11416873,0.05033075,0.12269628,0.01074 156,-0.02780762,-0.00750857,0.00031516,0.00055978,-0.00199927,0.000229 70,0.00022282,0.00040053,0.00012515,-0.00003807,-0.00003920,-0.0000344 8,-0.00003687,-0.00004840,-0.00011698,-0.00003071,0.00003466,-0.000211 06,0.00021067,0.00033720,-0.00003417,-0.00003738,0.00001707,0.00000613 ,0.00000065,0.00000770,-0.00000340,0.00001539,-0.00000071,-0.00000422, 0.00000085,0.00001083,-0.00002337,-0.00002841,0.00000486,0.10399282,-0 .22021756,-0.07606534,-0.11246262,0.24434096,-0.00590743,0.01413041,0. 00247502,-0.00067433,0.00086881,0.00136366,-0.00018234,-0.00001049,-0. 00002352,-0.00000378,-0.00011875,-0.00009830,-0.00001687,0.00000953,-0 .00003270,-0.00000989,-0.00005238,-0.00003785,0.00023111,-0.00002598,0 .00007555,-0.00000426,0.00004766,0.00003488,0.00000499,0.00000943,0.00 000690,0.00000341,0.00002335,-0.00000473,-0.00000252,0.00001108,-0.000 01189,0.00004320,0.00011123,0.00007842,0.05063239,-0.08413920,-0.08703 461,-0.05489297,0.08244990,0.08668212,-0.01494603,-0.00170962,-0.00303 918,-0.00034318,0.00007571,-0.00142129,-0.00015209,0.00082403,-0.00096 671,0.00016025,0.00029487,0.00043652,0.00032893,-0.00010934,-0.0000562 2,-0.00008192,0.00000931,-0.00031445,-0.00019816,0.00002580,0.00037158 ,0.00007307,0.00000085,-0.00007059,-0.00000185,0.00000002,0.00001047,0 .00003668,-0.00004053,-0.00001321,-0.00000340,0.00003137,-0.00000436,0 .00094181,0.00019513,-0.00081551,-0.29831016,0.00292916,-0.08575263,-0 .01132075,-0.00002842,-0.00528088,0.32014994,-0.03066734,-0.00532806,- 0.00875342,0.00023766,0.00036551,-0.00175946,-0.00051289,-0.00026900,0 .00054323,0.00028359,-0.00006010,0.00006152,0.00011462,0.00003398,-0.0 0009718,-0.00007412,0.00001402,-0.00013712,-0.00007442,0.00020224,0.00 027568,0.00004114,-0.00004605,-0.00006610,-0.00000034,-0.00003786,0.00 000993,0.00003294,0.00000339,-0.00000813,-0.00001188,0.00000994,0.0000 1233,0.00033187,-0.00030481,0.00109696,0.01341691,-0.04978552,0.004409 95,0.02362291,0.00249637,0.00958817,-0.00198344,0.05508941,0.01452347, 0.00153403,0.00216362,0.00095815,-0.00029574,0.00136025,0.00044512,0.0 0060257,-0.00133223,-0.00018057,-0.00001823,-0.00016080,-0.00004010,-0 .00002268,0.00001816,0.00001475,0.00004930,0.00005801,-0.00012738,-0.0 0004107,-0.00018755,-0.00005890,0.00000515,0.00006605,-0.00000599,-0.0 0000404,-0.00001167,-0.00003077,0.00000177,0.00000901,-0.00000197,0.00 003480,-0.00001889,-0.00035327,0.00130971,-0.00118646,-0.09330329,0.00 086215,-0.08108548,0.01174395,0.00033352,0.00417416,0.09534305,-0.0061 2457,0.08327139,-0.00326627,-0.00291128,0.01825668,-0.00142743,-0.0023 8793,-0.00026674,-0.00030332,0.00028339,-0.00046777,-0.00001243,0.0003 6475,0.00036216,0.00021629,-0.00005440,0.00004386,-0.00006458,0.000284 64,-0.00011260,0.00035085,-0.00012053,0.00059517,-0.00000332,-0.000119 21,0.00001004,0.00000235,-0.00001003,0.00005269,0.00002559,-0.00007814 ,-0.00001647,0.00000084,0.00001987,0.00002219,0.00039084,-0.00041701,- 0.00004371,-0.05049772,0.00051608,-0.01321267,0.00109442,-0.00052534,0 .01531556,0.00256194,-0.00049775,-0.02973593,0.05062769,-0.00216077,-0 .00572937,0.03181492,-0.00302732,-0.00301338,0.00007029,-0.00023995,0. 00024483,0.00024393,0.00006277,0.00016603,0.00001250,-0.00012600,-0.00 006688,0.00008916,-0.00014517,0.00034301,0.00024292,0.00052839,-0.0003 0929,0.00095545,-0.00000124,-0.00016131,-0.00003479,0.00001709,0.00005 800,0.00009397,0.00001079,-0.00004425,-0.00000623,0.00000526,-0.000003 29,0.00003253,0.00015302,-0.00009998,-0.00007984,0.00026893,-0.0510374 9,-0.01686020,-0.00239564,0.00270447,-0.02496292,0.00094442,0.00033038 ,0.00056480,0.00533422,0.05527691,0.00082002,0.00101074,-0.01119356,0. 00084846,0.00159288,0.00013569,0.00046715,0.00012290,0.00009333,0.0000 1426,0.00004450,0.00010749,0.00022323,0.00001853,-0.00001696,-0.000069 13,-0.00006009,-0.00032649,-0.00058277,0.00039391,0.00028873,0.0000813 8,-0.00001531,-0.00000326,-0.00001066,-0.00004524,-0.00003107,0.000007 66,-0.00001476,0.00000353,-0.00000277,-0.00000386,-0.00001518,0.000009 53,-0.00014518,-0.00000579,-0.00726377,-0.00636735,-0.32189646,-0.0014 0727,-0.00002515,-0.00760911,0.00026790,-0.00105796,-0.00721329,0.0078 9194,0.00622982,0.34544392,-0.09917358,0.01819226,0.00337749,0.0006300 0,0.00051570,0.00933683,0.00105310,0.00051092,-0.00188601,-0.00056128, 0.00008105,0.00005657,0.00011460,-0.00015981,-0.00020428,-0.00010573,- 0.00009709,-0.00011971,-0.00054012,0.00012911,-0.00069751,-0.00003571, 0.00018118,-0.00000778,-0.00001801,0.00001810,-0.00011342,-0.00004298, 0.00001744,0.00003757,0.00001178,0.00005833,-0.00014635,-0.00064743,-0 .00057768,-0.00027597,0.01029072,-0.01134802,-0.00652211,-0.00200724,- 0.00377521,0.00145213,0.00030074,-0.00162348,-0.00018461,-0.00001825,- 0.00026929,-0.00026601,0.58963562,0.01811785,-0.11910290,-0.00728322,- 0.00063306,0.00022130,-0.01473239,-0.00054680,-0.00036768,0.00157601,0 .00076482,0.00000053,0.00010313,-0.00006860,0.00010474,0.00025820,-0.0 0041579,-0.00017069,0.00016453,0.00017460,-0.00057441,0.00262690,0.000 04859,0.00018724,-0.00027322,0.00001747,0.00006558,0.00023743,0.000036 60,0.00001364,0.00000521,-0.00000869,-0.00004565,0.00022421,0.00034090 ,0.00021103,-0.00055167,0.01134802,-0.03759843,-0.00657373,-0.00237555 ,-0.00264441,0.00169882,0.00130911,0.00212002,-0.00074326,0.00092164,0 .00150588,-0.00102712,0.08249597,0.47873823,0.00789576,-0.01534359,-0. 09109551,0.01785288,-0.02628072,-0.02203274,-0.00016877,-0.00187915,-0 .00135678,0.00082408,0.00038527,0.00053114,0.00050045,-0.00001766,-0.0 0036517,0.00013311,0.00156245,-0.00094531,-0.00261730,-0.00148430,-0.0 0159887,0.00010033,-0.00067754,-0.00002006,-0.00003649,0.00015691,-0.0 0019932,0.00001005,-0.00012698,0.00002879,-0.00004771,-0.00004089,0.00 010932,0.00026889,-0.00024023,-0.00106110,-0.00652211,0.00657373,0.006 57321,0.00127582,0.00269414,-0.00115284,0.00003288,-0.00025115,-0.0000 8762,-0.00012927,0.00152401,-0.00003835,0.03794294,-0.06608935,0.59839 229,0.00619042,0.01803466,-0.00585024,0.00064176,0.00011432,-0.0009535 9,-0.00051471,0.00005802,0.00017020,0.00020642,0.00011305,-0.00022510, -0.00014307,0.00000238,-0.00004725,0.00004596,-0.00003062,0.00014272,0 .00008327,-0.00007998,-0.00020643,-0.00004380,0.00005373,0.00002640,0. 00000158,0.00001683,0.00000522,0.00000518,-0.00001577,-0.00000698,-0.0 0000868,-0.00001923,0.00001302,0.00011531,-0.00011493,0.00007003,-0.00 200724,0.00237555,0.00127582,0.00098231,0.00085547,-0.00031518,0.00021 215,0.00020048,0.00019570,-0.00016992,-0.00000220,-0.00003189,-0.11923 358,-0.11416873,0.05033075,0.12269628,-0.01074156,-0.02780762,0.007508 57,-0.00031516,0.00055978,0.00199927,-0.00022970,0.00022281,-0.0004005 3,-0.00012515,-0.00003807,0.00003920,0.00003448,-0.00003687,0.00004840 ,0.00011698,-0.00003071,-0.00003466,0.00021106,0.00021067,-0.00033720, 0.00003417,-0.00003738,-0.00001707,-0.00000613,0.00000065,-0.00000770, 0.00000340,0.00001539,0.00000071,0.00000422,0.00000085,-0.00001083,0.0 0002337,-0.00002841,-0.00000486,0.00377521,-0.00264441,-0.00269414,-0. 00085547,-0.00101558,0.00066684,0.00000913,0.00013823,-0.00002469,0.00 004391,0.00014848,0.00005068,-0.10399282,-0.22021756,0.07606534,0.1124 6262,0.24434096,-0.00590743,-0.01413041,0.00247502,-0.00067433,-0.0008 6881,0.00136366,-0.00018234,0.00001049,-0.00002352,-0.00000378,0.00011 875,-0.00009830,-0.00001687,-0.00000953,-0.00003270,-0.00000989,0.0000 5238,-0.00003785,0.00023111,0.00002598,0.00007555,-0.00000426,-0.00004 766,0.00003488,0.00000499,-0.00000943,0.00000690,0.00000341,-0.0000233 5,-0.00000473,-0.00000252,-0.00001108,-0.00001189,0.00004320,-0.000111 23,0.00007842,0.00145213,-0.00169882,-0.00115284,-0.00031518,-0.000666 84,0.00090442,0.00011934,0.00008768,-0.00011416,0.00007071,-0.00025953 ,0.00036027,0.05063239,0.08413920,-0.08703461,-0.05489297,-0.08244990, 0.08668212,-0.00326627,0.00291128,0.01825668,-0.00142743,0.00238793,-0 .00026674,-0.00030332,-0.00028339,-0.00046777,-0.00001243,-0.00036475, 0.00036216,0.00021629,0.00005440,0.00004386,-0.00006458,-0.00028464,-0 .00011260,0.00035085,0.00012053,0.00059517,-0.00000332,0.00011921,0.00 001004,0.00000235,0.00001003,0.00005269,0.00002559,0.00007814,-0.00001 647,0.00000084,-0.00001987,0.00002219,0.00039084,0.00041701,-0.0000437 1,-0.00001825,-0.00092164,-0.00012927,-0.00016992,-0.00004391,0.000070 71,-0.00000603,0.00005321,-0.00023801,0.00042414,-0.00013196,-0.000107 97,-0.05049772,-0.00051608,-0.01321267,0.00109442,0.00052534,0.0153155 6,0.05062769,0.00216077,-0.00572937,-0.03181492,0.00302732,-0.00301338 ,-0.00007029,0.00023995,0.00024483,-0.00024393,-0.00006277,0.00016603, -0.00001250,0.00012600,-0.00006688,-0.00008916,0.00014517,0.00034301,- 0.00024292,-0.00052839,-0.00030929,-0.00095545,0.00000124,-0.00016131, 0.00003479,-0.00001709,0.00005800,-0.00009397,-0.00001079,-0.00004425, 0.00000623,-0.00000526,-0.00000329,-0.00003253,-0.00015302,-0.00009998 ,0.00007984,0.00026929,0.00150588,-0.00152401,0.00000220,0.00014848,0. 00025953,-0.00012523,-0.00017588,0.00004288,0.00013196,-0.00067726,0.0 0024799,-0.00026893,-0.05103749,0.01686020,0.00239564,0.00270447,0.024 96292,-0.00533422,0.05527691,0.00082002,-0.00101074,-0.01119356,0.0008 4846,-0.00159288,0.00013569,0.00046715,-0.00012290,0.00009333,0.000014 26,-0.00004450,0.00010749,0.00022323,-0.00001853,-0.00001696,-0.000069 13,0.00006009,-0.00032649,-0.00058277,-0.00039391,0.00028873,0.0000813 8,0.00001531,-0.00000326,-0.00001066,0.00004524,-0.00003107,0.00000766 ,0.00001476,0.00000353,-0.00000277,0.00000386,-0.00001518,0.00000953,0 .00014518,-0.00000579,-0.00026601,0.00102712,-0.00003835,-0.00003189,- 0.00005068,0.00036027,0.00001504,-0.00010277,-0.00008623,-0.00010797,- 0.00024799,0.00070280,-0.00726377,0.00636735,-0.32189646,-0.00140727,0 .00002515,-0.00760910,0.00789194,-0.00622982,0.34544392,-0.01494603,0. 00170962,-0.00303918,-0.00034318,-0.00007571,-0.00142129,-0.00015209,- 0.00082403,-0.00096671,0.00016025,-0.00029487,0.00043652,0.00032893,0. 00010934,-0.00005622,-0.00008192,-0.00000931,-0.00031445,-0.00019816,- 0.00002580,0.00037158,0.00007307,-0.00000085,-0.00007059,-0.00000185,- 0.00000002,0.00001047,0.00003668,0.00004053,-0.00001321,-0.00000340,-0 .00003137,-0.00000436,0.00094181,-0.00019513,-0.00081551,0.00030074,-0 .00130911,0.00003288,0.00021215,-0.00000913,0.00011934,0.00064667,0.00 026531,-0.00004278,-0.00000603,0.00012523,0.00001504,-0.29831016,-0.00 292916,-0.08575263,-0.01132075,0.00002842,-0.00528088,0.00256194,-0.00 094442,0.00026790,0.32014994,0.03066734,-0.00532806,0.00875342,-0.0002 3766,0.00036551,0.00175946,0.00051289,-0.00026900,-0.00054323,-0.00028 359,-0.00006010,-0.00006152,-0.00011462,0.00003398,0.00009718,0.000074 12,0.00001402,0.00013712,0.00007442,0.00020224,-0.00027568,-0.00004114 ,-0.00004605,0.00006610,0.00000034,-0.00003786,-0.00000993,-0.00003294 ,0.00000339,0.00000813,0.00001188,0.00000994,-0.00001233,-0.00033187,- 0.00030481,-0.00109696,0.00162348,0.00212002,0.00025115,-0.00020048,0. 00013823,-0.00008768,-0.00026531,-0.00053458,-0.00014746,-0.00005321,- 0.00017588,0.00010277,-0.01341691,-0.04978552,-0.00440995,-0.02362291, 0.00249637,-0.00958817,0.00049775,0.00033038,0.00105796,0.00198344,0.0 5508941,0.01452347,-0.00153403,0.00216362,0.00095815,0.00029574,0.0013 6025,0.00044512,-0.00060257,-0.00133223,-0.00018057,0.00001823,-0.0001 6080,-0.00004010,0.00002268,0.00001816,0.00001475,-0.00004930,0.000058 01,-0.00012738,0.00004107,-0.00018755,-0.00005890,-0.00000515,0.000066 05,-0.00000599,0.00000404,-0.00001167,-0.00003077,-0.00000177,0.000009 01,-0.00000197,-0.00003480,-0.00001889,-0.00035327,-0.00130971,-0.0011 8646,-0.00018461,0.00074326,-0.00008762,0.00019570,0.00002469,-0.00011 416,-0.00004278,0.00014746,0.00041514,-0.00023801,-0.00004288,-0.00008 623,-0.09330329,-0.00086215,-0.08108548,0.01174395,-0.00033352,0.00417 416,-0.02973593,-0.00056480,-0.00721329,0.09534305,0.00612457,0.083271 39,-0.13651783,0.,-0.01379259,0.00334735,0.,-0.01300428,-0.00083648,0. ,0.00296536,0.00038231,0.,0.00047598,0.00021871,0.,0.00010847,-0.00113 964,0.,0.00013774,0.00190759,0.,0.00273614,-0.00016792,0.,0.00150832,0 .00002621,0.,0.00030595,-0.00006641,0.,-0.00000738,0.00000158,0.,0.000 31262,-0.00011552,0.,-0.00017835,-0.02800070,-0.01166858,-0.00395647,0 .00156083,0.00212330,-0.00044331,0.00002133,-0.00130665,0.00050768,0.0 0073357,0.00146529,-0.00118692,-0.02800070,0.01166858,-0.00395647,0.00 156083,-0.00212330,-0.00044331,0.00073357,-0.00146529,-0.00118692,0.00 002133,0.00130666,0.00050768,0.45585888,0.,-0.08859136,0.,0.,-0.000053 70,0.,0.,0.00048085,0.,0.,0.00025497,0.,0.,0.00024317,0.,0.,-0.0002070 3,0.,0.,-0.00071256,0.,0.,0.00081067,0.,0.,-0.00007999,0.,0.,-0.000014 81,0.,0.,-0.00008548,0.,0.,-0.00027067,0.,-0.03242134,-0.00300961,-0.0 0943269,-0.00111915,0.00038442,-0.00034280,-0.00251708,-0.00475651,0.0 0163747,-0.00016474,0.00050936,-0.00108431,0.03242134,-0.00300961,0.00 943269,0.00111915,0.00038442,0.00034280,0.00016474,0.00050936,0.001084 31,0.00251708,-0.00475651,-0.00163747,0.,0.63657383,-0.01831480,0.,-0. 09801370,-0.03309872,0.,-0.01761860,0.00265408,0.,-0.00561700,-0.00186 672,0.,-0.00004595,0.00008669,0.,-0.00013386,-0.00158187,0.,-0.0000403 4,0.00097376,0.,-0.00341836,-0.00157114,0.,-0.00405618,0.00006321,0.,0 .00019784,-0.00003828,0.,-0.00002776,0.00007930,0.,-0.00040655,-0.0001 5209,0.,0.00015772,0.00803189,-0.00236050,0.00590494,-0.00007945,-0.00 003571,-0.00029096,0.00169762,0.00250175,-0.00130391,0.00197716,0.0012 1240,0.00008324,0.00803189,0.00236050,0.00590494,-0.00007945,0.0000357 2,-0.00029096,0.00197716,-0.00121240,0.00008324,0.00169762,-0.00250175 ,-0.00130391,-0.08452250,0.,0.59283911,-0.02152524,-0.02646593,0.00882 769,0.00048687,-0.00018756,0.00159731,-0.00020144,0.00026190,-0.000175 77,-0.00005933,0.00002144,0.00019822,0.00021412,-0.00002800,-0.0000084 5,-0.00000541,0.00007681,-0.00025158,0.00049592,0.00025712,0.00025982, 0.00047745,0.00016656,0.00013039,0.,0.00000741,0.00000441,0.00000878,- 0.00001049,0.00000042,-0.00000547,-0.00002867,-0.00000500,0.00003895,- 0.00008607,0.00003618,-0.00500885,0.00191668,-0.00295605,0.00006722,-0 .00012751,-0.00015794,-0.00045815,-0.00174047,0.00057670,0.00005659,0. 00021129,0.00001147,0.00115307,-0.00245281,0.00016310,-0.00035481,0.00 080709,-0.00020307,-0.00018939,0.00015355,0.00010955,0.00027725,0.0002 6153,-0.00012710,-0.10966066,-0.10107020,0.03677491,0.12422512,0.00168 401,0.00126203,-0.00184816,-0.00033589,-0.00001384,0.00039307,0.000106 02,0.00002496,-0.00014005,0.00005563,0.00000166,-0.00000335,-0.0000512 8,-0.00006825,0.00014258,0.00058020,0.00008431,0.00004977,-0.00109208, 0.00044834,0.00049073,0.00077759,-0.00014339,-0.00030130,-0.00001329,0 .00002953,-0.00001599,0.00005665,-0.00000785,0.00002416,0.00000756,-0. 00000047,-0.00001114,0.00008180,0.00000241,0.00001101,0.00028406,0.000 45470,-0.00027544,0.00013782,0.00034211,0.00018916,0.00000569,0.000488 05,0.00016454,0.00018673,-0.00005373,-0.00002257,0.00093601,0.00084106 ,-0.00000929,0.00039700,0.00036384,0.00014190,-0.00005483,-0.00003659, -0.00006850,-0.00001121,0.00015089,-0.00010573,-0.11057838,-0.24227808 ,0.06954741,0.11727311,0.25354850,-0.00955080,-0.01360718,0.00292346,- 0.00013260,-0.00048786,0.00131811,0.00002208,0.00007481,-0.00009407,0. 00000155,0.00000591,0.00011522,0.00012894,0.00003694,-0.00001204,0.000 02017,0.00005003,-0.00016932,0.00000958,-0.00043665,-0.00121795,-0.000 19897,-0.00117587,-0.00203644,-0.00000327,-0.00003932,-0.00001676,0.00 001893,-0.00000898,0.00000553,0.00000143,0.00000380,0.00000033,0.00007 750,-0.00003860,0.00003914,-0.00190744,0.00052351,-0.00151628,-0.00000 905,0.00015690,-0.00008249,-0.00045544,-0.00057968,0.00086081,-0.00021 207,-0.00003942,0.00046685,0.00048700,-0.00044418,-0.00010313,0.000127 87,0.00000114,0.00041569,0.00008639,0.00029332,-0.00014298,-0.00005078 ,-0.00019297,-0.00010144,0.04288948,0.07474633,-0.07578050,-0.04070730 ,-0.07635472,0.07865153,-0.02152524,0.02646593,0.00882769,0.00048687,0 .00018756,0.00159731,-0.00020144,-0.00026190,-0.00017577,-0.00005933,- 0.00002144,0.00019822,0.00021412,0.00002800,-0.00000845,-0.00000541,-0 .00007681,-0.00025158,0.00049592,-0.00025712,0.00025982,0.00047745,-0. 00016656,0.00013039,0.,-0.00000741,0.00000441,0.00000878,0.00001049,0. 00000042,-0.00000547,0.00002867,-0.00000500,0.00003895,0.00008607,0.00 003618,0.00115307,0.00245281,0.00016310,-0.00035481,-0.00080709,-0.000 20307,0.00027725,-0.00026153,-0.00012710,-0.00018939,-0.00015355,0.000 10955,-0.00500885,-0.00191668,-0.00295605,0.00006722,0.00012751,-0.000 15794,0.00005659,-0.00021129,0.00001147,-0.00045815,0.00174047,0.00057 670,-0.10966066,0.10107020,0.03677491,0.01014758,-0.01241834,-0.005434 49,0.12422512,-0.00168401,0.00126203,0.00184816,0.00033589,-0.00001383 ,-0.00039307,-0.00010602,0.00002496,0.00014005,-0.00005563,0.00000166, 0.00000335,0.00005128,-0.00006825,-0.00014258,-0.00058020,0.00008431,- 0.00004977,0.00109208,0.00044834,-0.00049073,-0.00077759,-0.00014339,0 .00030130,0.00001329,0.00002953,0.00001599,-0.00005665,-0.00000785,-0. 00002416,-0.00000756,-0.00000047,0.00001114,-0.00008180,0.00000241,-0. 00001101,-0.00093601,0.00084106,0.00000929,-0.00039700,0.00036384,-0.0 0014190,0.00001121,0.00015089,0.00010573,0.00005483,-0.00003659,0.0000 6850,-0.00028406,0.00045470,0.00027544,-0.00013782,0.00034211,-0.00018 916,-0.00018673,-0.00005373,0.00002257,-0.00000569,0.00048805,-0.00016 454,0.11057838,-0.24227808,-0.06954741,0.01241834,-0.01744637,-0.00861 303,-0.11727311,0.25354850,-0.00955080,0.01360718,0.00292346,-0.000132 60,0.00048786,0.00131811,0.00002208,-0.00007481,-0.00009407,0.00000155 ,-0.00000591,0.00011522,0.00012894,-0.00003694,-0.00001204,0.00002017, -0.00005003,-0.00016932,0.00000958,0.00043665,-0.00121795,-0.00019897, 0.00117587,-0.00203644,-0.00000327,0.00003932,-0.00001676,0.00001893,0 .00000898,0.00000553,0.00000143,-0.00000380,0.00000033,0.00007750,0.00 003860,0.00003914,0.00048700,0.00044418,-0.00010313,0.00012787,-0.0000 0114,0.00041569,-0.00005078,0.00019297,-0.00010144,0.00008639,-0.00029 332,-0.00014298,-0.00190744,-0.00052351,-0.00151628,-0.00000905,-0.000 15690,-0.00008249,-0.00021207,0.00003942,0.00046685,-0.00045544,0.0005 7968,0.00086081,0.04288948,-0.07474633,-0.07578050,-0.00543449,0.00861 302,0.00292033,-0.04070730,0.07635472,0.07865153,-0.00546907,0.,-0.038 09173,-0.00635448,0.,0.00101484,0.00079267,0.,-0.00212499,-0.00052965, 0.,-0.00002182,-0.00002002,0.,0.00012697,0.00057171,0.,-0.00008278,-0. 00123955,0.,0.00069237,0.00091909,0.,0.00036951,-0.00000772,0.,-0.0000 4692,0.00006627,0.,0.00001385,0.00002718,0.,-0.00017097,0.00006606,0., 0.00007868,0.00101175,0.00121221,-0.00193158,-0.00010655,-0.00018239,0 .00022195,0.00011094,0.00015368,0.00012207,-0.00052643,-0.00047363,0.0 0016157,0.00101175,-0.00121221,-0.00193158,-0.00010655,0.00018239,0.00 022195,-0.00052643,0.00047363,0.00016157,0.00011094,-0.00015368,0.0001 2207,-0.05220756,0.,0.04048481,-0.00018019,0.00198542,0.01479128,-0.00 018019,-0.00198542,0.01479128,0.06276600,0.,-0.00208677,0.,0.,0.000058 86,0.,0.,0.00041941,0.,0.,-0.00002308,0.,0.,-0.00005064,0.,0.,0.000159 14,0.,0.,0.00037629,0.,0.,-0.00038035,0.,0.,0.00003287,0.,0.,-0.000019 17,0.,0.,-0.00006688,0.,0.,0.00002592,0.,-0.00025589,0.00009041,-0.001 32066,0.00000670,-0.00007244,-0.00018182,0.00011317,-0.00014406,0.0001 7332,-0.00080245,0.00012134,-0.00001433,0.00025589,0.00009041,0.001320 66,-0.00000670,-0.00007244,0.00018182,0.00080245,0.00012134,0.00001433 ,-0.00011317,-0.00014406,-0.00017332,0.,-0.05004704,0.,-0.00163513,0.0 0200617,0.02612576,0.00163513,0.00200617,-0.02612576,0.,0.04759860,-0. 00193401,0.,-0.01491201,-0.00146437,0.,0.00136012,0.00046155,0.,-0.000 37028,-0.00024476,0.,-0.00004709,-0.00003033,0.,-0.00002794,-0.0001053 3,0.,0.00001390,0.00006454,0.,0.00015297,-0.00029238,0.,-0.00007348,-0 .00000030,0.,-0.00001130,-0.00001612,0.,-0.00000572,0.00001599,0.,-0.0 0005598,-0.00011980,0.,0.00004398,0.00154345,0.00065771,0.00004993,-0. 00007628,-0.00003098,-0.00007793,-0.00001035,0.00000992,0.00049312,-0. 00014134,-0.00025957,0.00089287,0.00154345,-0.00065771,0.00004994,-0.0 0007628,0.00003098,-0.00007793,-0.00014134,0.00025957,0.00089287,-0.00 001035,-0.00000992,0.00049311,0.02733357,0.,-0.32104200,0.00133659,-0. 00061112,-0.00644361,0.00133659,0.00061112,-0.00644361,-0.02897239,0., 0.34514607\\0.00000469,0.,0.00000459,-0.00000137,0.,0.00004235,0.00000 083,0.,0.00000694,-0.00002749,0.,-0.00001691,-0.00000395,0.,0.00000861 ,-0.00000788,0.,0.00002593,-0.00000062,0.,-0.00004615,-0.00000821,0.,0 .00001440,-0.00000108,0.,-0.00000777,0.00000856,0.,0.00000075,0.000010 64,0.,0.00000617,0.00001760,0.,-0.00000183,0.00001292,-0.00000730,-0.0 0001670,-0.00000251,0.00000793,-0.00000584,0.00000113,-0.00000208,-0.0 0001161,0.00001608,0.00000486,-0.00000137,0.00001292,0.00000730,-0.000 01670,-0.00000251,-0.00000793,-0.00000584,0.00001608,-0.00000486,-0.00 000137,0.00000113,0.00000208,-0.00001161,-0.00007508,0.,0.00006533,0.0 0001305,0.00010776,-0.00001525,0.00001305,-0.00010776,-0.00001525,0.00 000200,0.,-0.00000086\\\@ The archive entry for this job was punched. KEEP CLOSE TO NATURES HEART, YOURSELF; AND BREAK CLEAR AWAY, ONCE IN A WHILE, AND CLIMB A MOUNTAIN OR SPEND A WEEK IN THE WOODS. WASH YOUR SPIRIT CLEAN... -- JOHN MUIR Job cpu time: 0 days 0 hours 52 minutes 56.8 seconds. Elapsed time: 0 days 0 hours 53 minutes 7.2 seconds. File lengths (MBytes): RWF= 206 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Sun Aug 4 12:17:49 2024.