Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/473907/Gau-12458.inp" -scrdir="/scratch/webmo-13362/473907/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 12459. 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 10-Apr-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %MEM=6GB -------------------------------------------- #N B3LYP/6-31G(d) 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=1,6=6,7=1,11=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=1,6=6,7=1,11=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; -------------------- C19H15(+1) trityl D3 -------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 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 6 B6 5 A5 4 D4 0 H 7 B7 6 A6 5 D5 0 H 6 B8 5 A7 4 D6 0 H 5 B9 4 A8 3 D7 0 H 4 B10 3 A9 2 D8 0 H 3 B11 2 A10 7 D9 0 C 1 B12 2 A11 3 D10 0 C 13 B13 1 A12 2 D11 0 C 14 B14 13 A13 1 D12 0 C 15 B15 14 A14 13 D13 0 C 16 B16 15 A15 14 D14 0 C 17 B17 16 A16 15 D15 0 H 18 B18 17 A17 16 D16 0 H 17 B19 16 A18 15 D17 0 H 16 B20 15 A19 14 D18 0 H 15 B21 14 A20 13 D19 0 H 14 B22 13 A21 18 D20 0 C 1 B23 2 A22 3 D21 0 C 24 B24 1 A23 2 D22 0 C 25 B25 24 A24 1 D23 0 C 26 B26 25 A25 24 D24 0 C 27 B27 26 A26 25 D25 0 C 28 B28 27 A27 26 D26 0 H 29 B29 28 A28 27 D27 0 H 28 B30 27 A29 26 D28 0 H 27 B31 26 A30 25 D29 0 H 26 B32 25 A31 24 D30 0 H 25 B33 24 A32 29 D31 0 Variables: B1 1.44949 B2 1.42057 B3 1.38752 B4 1.39989 B5 1.39989 B6 1.38752 B7 1.08446 B8 1.08543 B9 1.08607 B10 1.08543 B11 1.08446 B12 1.44949 B13 1.42057 B14 1.38752 B15 1.39989 B16 1.39989 B17 1.38752 B18 1.08446 B19 1.08543 B20 1.08607 B21 1.08543 B22 1.08446 B23 1.44949 B24 1.42057 B25 1.38752 B26 1.39989 B27 1.39989 B28 1.38752 B29 1.08446 B30 1.08543 B31 1.08607 B32 1.08543 B33 1.08446 A1 120.75142 A2 120.50209 A3 120.02393 A4 120.42681 A5 120.02393 A6 119.95627 A7 120.14283 A8 119.7866 A9 119.83173 A10 119.45259 A11 120. A12 120.75142 A13 120.50209 A14 120.02393 A15 120.42681 A16 120.02393 A17 119.95627 A18 120.14283 A19 119.7866 A20 119.83173 A21 119.45259 A22 120. A23 120.75142 A24 120.50209 A25 120.02393 A26 120.42681 A27 120.02393 A28 119.95627 A29 120.14283 A30 119.7866 A31 119.83173 A32 119.45259 D1 179.26883 D2 1.45649 D3 -0.73115 D4 -0.73115 D5 178.00655 D6 178.82201 D7 179.26885 D8 -178.09806 D9 -177.29851 D10 -146.48944 D11 33.51056 D12 179.26883 D13 1.45649 D14 -0.73115 D15 -0.73115 D16 178.00655 D17 178.82201 D18 179.26885 D19 -178.09806 D20 -177.29851 D21 33.51056 D22 -146.48944 D23 179.26883 D24 1.45649 D25 -0.73115 D26 -0.73115 D27 178.00655 D28 178.82201 D29 179.26885 D30 -178.09806 D31 -177.29851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4495 estimate D2E/DX2 ! ! R2 R(1,13) 1.4495 estimate D2E/DX2 ! ! R3 R(1,24) 1.4495 estimate D2E/DX2 ! ! R4 R(2,3) 1.4206 estimate D2E/DX2 ! ! R5 R(2,7) 1.4206 estimate D2E/DX2 ! ! R6 R(3,4) 1.3875 estimate D2E/DX2 ! ! R7 R(3,12) 1.0845 estimate D2E/DX2 ! ! R8 R(4,5) 1.3999 estimate D2E/DX2 ! ! R9 R(4,11) 1.0854 estimate D2E/DX2 ! ! R10 R(5,6) 1.3999 estimate D2E/DX2 ! ! R11 R(5,10) 1.0861 estimate D2E/DX2 ! ! R12 R(6,7) 1.3875 estimate D2E/DX2 ! ! R13 R(6,9) 1.0854 estimate D2E/DX2 ! ! R14 R(7,8) 1.0845 estimate D2E/DX2 ! ! R15 R(13,14) 1.4206 estimate D2E/DX2 ! ! R16 R(13,18) 1.4206 estimate D2E/DX2 ! ! R17 R(14,15) 1.3875 estimate D2E/DX2 ! ! R18 R(14,23) 1.0845 estimate D2E/DX2 ! ! R19 R(15,16) 1.3999 estimate D2E/DX2 ! ! R20 R(15,22) 1.0854 estimate D2E/DX2 ! ! R21 R(16,17) 1.3999 estimate D2E/DX2 ! ! R22 R(16,21) 1.0861 estimate D2E/DX2 ! ! R23 R(17,18) 1.3875 estimate D2E/DX2 ! ! R24 R(17,20) 1.0854 estimate D2E/DX2 ! ! R25 R(18,19) 1.0845 estimate D2E/DX2 ! ! R26 R(24,25) 1.4206 estimate D2E/DX2 ! ! R27 R(24,29) 1.4206 estimate D2E/DX2 ! ! R28 R(25,26) 1.3875 estimate D2E/DX2 ! ! R29 R(25,34) 1.0845 estimate D2E/DX2 ! ! R30 R(26,27) 1.3999 estimate D2E/DX2 ! ! R31 R(26,33) 1.0854 estimate D2E/DX2 ! ! R32 R(27,28) 1.3999 estimate D2E/DX2 ! ! R33 R(27,32) 1.0861 estimate D2E/DX2 ! ! R34 R(28,29) 1.3875 estimate D2E/DX2 ! ! R35 R(28,31) 1.0854 estimate D2E/DX2 ! ! R36 R(29,30) 1.0845 estimate D2E/DX2 ! ! A1 A(2,1,13) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,24) 120.0 estimate D2E/DX2 ! ! A3 A(13,1,24) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.7514 estimate D2E/DX2 ! ! A5 A(1,2,7) 120.7514 estimate D2E/DX2 ! ! A6 A(3,2,7) 118.4972 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.5021 estimate D2E/DX2 ! ! A8 A(2,3,12) 119.4526 estimate D2E/DX2 ! ! A9 A(4,3,12) 119.9563 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0239 estimate D2E/DX2 ! ! A11 A(3,4,11) 119.8317 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.1428 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.4268 estimate D2E/DX2 ! ! A14 A(4,5,10) 119.7866 estimate D2E/DX2 ! ! A15 A(6,5,10) 119.7866 estimate D2E/DX2 ! ! A16 A(5,6,7) 120.0239 estimate D2E/DX2 ! ! A17 A(5,6,9) 120.1428 estimate D2E/DX2 ! ! A18 A(7,6,9) 119.8317 estimate D2E/DX2 ! ! A19 A(2,7,6) 120.5021 estimate D2E/DX2 ! ! A20 A(2,7,8) 119.4526 estimate D2E/DX2 ! ! A21 A(6,7,8) 119.9563 estimate D2E/DX2 ! ! A22 A(1,13,14) 120.7514 estimate D2E/DX2 ! ! A23 A(1,13,18) 120.7514 estimate D2E/DX2 ! ! A24 A(14,13,18) 118.4972 estimate D2E/DX2 ! ! A25 A(13,14,15) 120.5021 estimate D2E/DX2 ! ! A26 A(13,14,23) 119.4526 estimate D2E/DX2 ! ! A27 A(15,14,23) 119.9563 estimate D2E/DX2 ! ! A28 A(14,15,16) 120.0239 estimate D2E/DX2 ! ! A29 A(14,15,22) 119.8317 estimate D2E/DX2 ! ! A30 A(16,15,22) 120.1428 estimate D2E/DX2 ! ! A31 A(15,16,17) 120.4268 estimate D2E/DX2 ! ! A32 A(15,16,21) 119.7866 estimate D2E/DX2 ! ! A33 A(17,16,21) 119.7866 estimate D2E/DX2 ! ! A34 A(16,17,18) 120.0239 estimate D2E/DX2 ! ! A35 A(16,17,20) 120.1428 estimate D2E/DX2 ! ! A36 A(18,17,20) 119.8317 estimate D2E/DX2 ! ! A37 A(13,18,17) 120.5021 estimate D2E/DX2 ! ! A38 A(13,18,19) 119.4526 estimate D2E/DX2 ! ! A39 A(17,18,19) 119.9563 estimate D2E/DX2 ! ! A40 A(1,24,25) 120.7514 estimate D2E/DX2 ! ! A41 A(1,24,29) 120.7514 estimate D2E/DX2 ! ! A42 A(25,24,29) 118.4972 estimate D2E/DX2 ! ! A43 A(24,25,26) 120.5021 estimate D2E/DX2 ! ! A44 A(24,25,34) 119.4526 estimate D2E/DX2 ! ! A45 A(26,25,34) 119.9563 estimate D2E/DX2 ! ! A46 A(25,26,27) 120.0239 estimate D2E/DX2 ! ! A47 A(25,26,33) 119.8317 estimate D2E/DX2 ! ! A48 A(27,26,33) 120.1428 estimate D2E/DX2 ! ! A49 A(26,27,28) 120.4268 estimate D2E/DX2 ! ! A50 A(26,27,32) 119.7866 estimate D2E/DX2 ! ! A51 A(28,27,32) 119.7866 estimate D2E/DX2 ! ! A52 A(27,28,29) 120.0239 estimate D2E/DX2 ! ! A53 A(27,28,31) 120.1428 estimate D2E/DX2 ! ! A54 A(29,28,31) 119.8317 estimate D2E/DX2 ! ! A55 A(24,29,28) 120.5021 estimate D2E/DX2 ! ! A56 A(24,29,30) 119.4526 estimate D2E/DX2 ! ! A57 A(28,29,30) 119.9563 estimate D2E/DX2 ! ! D1 D(13,1,2,3) -146.4894 estimate D2E/DX2 ! ! D2 D(13,1,2,7) 33.5106 estimate D2E/DX2 ! ! D3 D(24,1,2,3) 33.5106 estimate D2E/DX2 ! ! D4 D(24,1,2,7) -146.4894 estimate D2E/DX2 ! ! D5 D(2,1,13,14) 33.5106 estimate D2E/DX2 ! ! D6 D(2,1,13,18) -146.4894 estimate D2E/DX2 ! ! D7 D(24,1,13,14) -146.4894 estimate D2E/DX2 ! ! D8 D(24,1,13,18) 33.5106 estimate D2E/DX2 ! ! D9 D(2,1,24,25) -146.4894 estimate D2E/DX2 ! ! D10 D(2,1,24,29) 33.5106 estimate D2E/DX2 ! ! D11 D(13,1,24,25) 33.5106 estimate D2E/DX2 ! ! D12 D(13,1,24,29) -146.4894 estimate D2E/DX2 ! ! D13 D(1,2,3,4) 179.2688 estimate D2E/DX2 ! ! D14 D(1,2,3,12) 2.7015 estimate D2E/DX2 ! ! D15 D(7,2,3,4) -0.7312 estimate D2E/DX2 ! ! D16 D(7,2,3,12) -177.2985 estimate D2E/DX2 ! ! D17 D(1,2,7,6) 179.2688 estimate D2E/DX2 ! ! D18 D(1,2,7,8) 2.7015 estimate D2E/DX2 ! ! D19 D(3,2,7,6) -0.7312 estimate D2E/DX2 ! ! D20 D(3,2,7,8) -177.2985 estimate D2E/DX2 ! ! D21 D(2,3,4,5) 1.4565 estimate D2E/DX2 ! ! D22 D(2,3,4,11) -178.0981 estimate D2E/DX2 ! ! D23 D(12,3,4,5) 178.0066 estimate D2E/DX2 ! ! D24 D(12,3,4,11) -1.548 estimate D2E/DX2 ! ! D25 D(3,4,5,6) -0.7311 estimate D2E/DX2 ! ! D26 D(3,4,5,10) 179.2689 estimate D2E/DX2 ! ! D27 D(11,4,5,6) 178.822 estimate D2E/DX2 ! ! D28 D(11,4,5,10) -1.178 estimate D2E/DX2 ! ! D29 D(4,5,6,7) -0.7311 estimate D2E/DX2 ! ! D30 D(4,5,6,9) 178.822 estimate D2E/DX2 ! ! D31 D(10,5,6,7) 179.2689 estimate D2E/DX2 ! ! D32 D(10,5,6,9) -1.178 estimate D2E/DX2 ! ! D33 D(5,6,7,2) 1.4565 estimate D2E/DX2 ! ! D34 D(5,6,7,8) 178.0066 estimate D2E/DX2 ! ! D35 D(9,6,7,2) -178.0981 estimate D2E/DX2 ! ! D36 D(9,6,7,8) -1.548 estimate D2E/DX2 ! ! D37 D(1,13,14,15) 179.2688 estimate D2E/DX2 ! ! D38 D(1,13,14,23) 2.7015 estimate D2E/DX2 ! ! D39 D(18,13,14,15) -0.7312 estimate D2E/DX2 ! ! D40 D(18,13,14,23) -177.2985 estimate D2E/DX2 ! ! D41 D(1,13,18,17) 179.2688 estimate D2E/DX2 ! ! D42 D(1,13,18,19) 2.7015 estimate D2E/DX2 ! ! D43 D(14,13,18,17) -0.7312 estimate D2E/DX2 ! ! D44 D(14,13,18,19) -177.2985 estimate D2E/DX2 ! ! D45 D(13,14,15,16) 1.4565 estimate D2E/DX2 ! ! D46 D(13,14,15,22) -178.0981 estimate D2E/DX2 ! ! D47 D(23,14,15,16) 178.0066 estimate D2E/DX2 ! ! D48 D(23,14,15,22) -1.548 estimate D2E/DX2 ! ! D49 D(14,15,16,17) -0.7311 estimate D2E/DX2 ! ! D50 D(14,15,16,21) 179.2689 estimate D2E/DX2 ! ! D51 D(22,15,16,17) 178.822 estimate D2E/DX2 ! ! D52 D(22,15,16,21) -1.178 estimate D2E/DX2 ! ! D53 D(15,16,17,18) -0.7311 estimate D2E/DX2 ! ! D54 D(15,16,17,20) 178.822 estimate D2E/DX2 ! ! D55 D(21,16,17,18) 179.2689 estimate D2E/DX2 ! ! D56 D(21,16,17,20) -1.178 estimate D2E/DX2 ! ! D57 D(16,17,18,13) 1.4565 estimate D2E/DX2 ! ! D58 D(16,17,18,19) 178.0066 estimate D2E/DX2 ! ! D59 D(20,17,18,13) -178.0981 estimate D2E/DX2 ! ! D60 D(20,17,18,19) -1.548 estimate D2E/DX2 ! ! D61 D(1,24,25,26) 179.2688 estimate D2E/DX2 ! ! D62 D(1,24,25,34) 2.7015 estimate D2E/DX2 ! ! D63 D(29,24,25,26) -0.7312 estimate D2E/DX2 ! ! D64 D(29,24,25,34) -177.2985 estimate D2E/DX2 ! ! D65 D(1,24,29,28) 179.2688 estimate D2E/DX2 ! ! D66 D(1,24,29,30) 2.7015 estimate D2E/DX2 ! ! D67 D(25,24,29,28) -0.7312 estimate D2E/DX2 ! ! D68 D(25,24,29,30) -177.2985 estimate D2E/DX2 ! ! D69 D(24,25,26,27) 1.4565 estimate D2E/DX2 ! ! D70 D(24,25,26,33) -178.0981 estimate D2E/DX2 ! ! D71 D(34,25,26,27) 178.0066 estimate D2E/DX2 ! ! D72 D(34,25,26,33) -1.548 estimate D2E/DX2 ! ! D73 D(25,26,27,28) -0.7311 estimate D2E/DX2 ! ! D74 D(25,26,27,32) 179.2689 estimate D2E/DX2 ! ! D75 D(33,26,27,28) 178.822 estimate D2E/DX2 ! ! D76 D(33,26,27,32) -1.178 estimate D2E/DX2 ! ! D77 D(26,27,28,29) -0.7311 estimate D2E/DX2 ! ! D78 D(26,27,28,31) 178.822 estimate D2E/DX2 ! ! D79 D(32,27,28,29) 179.2689 estimate D2E/DX2 ! ! D80 D(32,27,28,31) -1.178 estimate D2E/DX2 ! ! D81 D(27,28,29,24) 1.4565 estimate D2E/DX2 ! ! D82 D(27,28,29,30) 178.0066 estimate D2E/DX2 ! ! D83 D(31,28,29,24) -178.0981 estimate D2E/DX2 ! ! D84 D(31,28,29,30) -1.548 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= 187 maximum allowed number of steps= 204. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.449490 3 6 0 1.220828 0.000000 2.175847 4 6 0 1.214840 0.015256 3.563266 5 6 0 -0.000000 0.000000 4.258689 6 6 0 -1.214840 -0.015256 3.563266 7 6 0 -1.220828 0.000000 2.175847 8 1 0 -2.161390 -0.044508 1.637864 9 1 0 -2.153768 -0.046345 4.106967 10 1 0 0.000000 0.000000 5.344755 11 1 0 2.153768 0.046345 4.106967 12 1 0 2.161390 0.044508 1.637864 13 6 0 -1.046645 0.693037 -0.724745 14 6 0 -1.623376 1.883292 -0.206390 15 6 0 -2.614410 2.550797 -0.911718 16 6 0 -3.075106 2.036184 -2.129344 17 6 0 -2.531503 0.856574 -2.651548 18 6 0 -1.518888 0.197361 -1.969457 19 1 0 -1.120904 -0.733466 -2.358344 20 1 0 -2.905384 0.451338 -3.586513 21 1 0 -3.859331 2.555459 -2.672377 22 1 0 -3.025718 3.475946 -0.520454 23 1 0 -1.244428 2.299673 0.720480 24 6 0 1.046645 -0.693037 -0.724745 25 6 0 1.518888 -0.197361 -1.969457 26 6 0 2.531503 -0.856574 -2.651548 27 6 0 3.075106 -2.036184 -2.129344 28 6 0 2.614410 -2.550797 -0.911718 29 6 0 1.623376 -1.883292 -0.206390 30 1 0 1.244428 -2.299673 0.720480 31 1 0 3.025718 -3.475946 -0.520454 32 1 0 3.859331 -2.555459 -2.672377 33 1 0 2.905384 -0.451338 -3.586513 34 1 0 1.120904 0.733466 -2.358344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449490 0.000000 3 C 2.494941 1.420569 0.000000 4 C 3.764696 2.438056 1.387516 0.000000 5 C 4.258689 2.809199 2.414260 1.399886 0.000000 6 C 3.764696 2.438056 2.803149 2.429872 1.399886 7 C 2.494941 1.420569 2.441656 2.803149 2.414260 8 H 2.712229 2.170040 3.425026 3.887116 3.397397 9 H 4.637677 3.420972 3.888351 3.412759 2.159602 10 H 5.344755 3.895265 3.395938 2.156333 1.086066 11 H 4.637677 3.420972 2.145169 1.085432 2.159602 12 H 2.712229 2.170040 1.084464 2.145690 3.397397 13 C 1.449490 2.510590 3.746354 4.894971 5.139103 14 C 2.494941 2.987319 4.160689 5.074971 5.110682 15 C 3.764696 4.349369 5.545149 6.412301 6.330467 16 C 4.258689 5.139103 6.413718 7.409022 7.376266 17 C 3.764696 4.894971 6.173933 7.305260 7.409022 18 C 2.494941 3.746354 4.972780 6.173933 6.413718 19 H 2.712229 4.036583 5.155635 6.409505 6.751261 20 H 4.637677 5.831492 7.101700 8.263520 8.378077 21 H 5.344755 6.197951 7.472862 8.431079 8.334536 22 H 4.637677 5.011771 6.114360 6.829018 6.639080 23 H 2.712229 2.714507 3.672067 4.398635 4.399547 24 C 1.449490 2.510590 2.987319 4.349369 5.139103 25 C 2.494941 3.746354 4.160689 5.545149 6.413718 26 C 3.764696 4.894971 5.074971 6.412301 7.409022 27 C 4.258689 5.139103 5.110682 6.330467 7.376266 28 C 3.764696 4.349369 4.240483 5.344988 6.330467 29 C 2.494941 2.987319 3.063313 4.240483 5.110682 30 H 2.712229 2.714507 2.721607 3.666224 4.399547 31 H 4.637677 5.011771 4.754984 5.669615 6.639080 32 H 5.344755 6.197951 6.082545 7.244664 8.334536 33 H 4.637677 5.831492 6.020485 7.361725 8.378077 34 H 2.712229 4.036583 4.594219 5.965745 6.751261 6 7 8 9 10 6 C 0.000000 7 C 1.387516 0.000000 8 H 2.145690 1.084464 0.000000 9 H 1.085432 2.145169 2.469116 0.000000 10 H 2.156333 3.395938 4.291227 2.484548 0.000000 11 H 3.412759 3.888351 4.972455 4.308533 2.484548 12 H 3.887116 3.425026 4.323696 4.972455 4.291227 13 C 4.349369 2.987319 2.714507 5.011771 6.197951 14 C 4.240483 3.063313 2.721607 4.754984 6.082545 15 C 5.344988 4.240483 3.666224 5.669615 7.244664 16 C 6.330467 5.110682 4.399547 6.639080 8.334536 17 C 6.412301 5.074971 4.398635 6.829018 8.431079 18 C 5.545149 4.160689 3.672067 6.114360 7.472862 19 H 5.965745 4.594219 4.186521 6.583251 7.818704 20 H 7.361725 6.020485 5.300332 7.746113 9.402793 21 H 7.244664 6.082545 5.312345 7.459078 9.257387 22 H 5.669615 4.754984 4.218886 5.880464 7.459078 23 H 3.666224 2.721607 2.679103 4.218886 5.312345 24 C 4.894971 3.746354 4.036583 5.831492 6.197951 25 C 6.173933 4.972780 5.155635 7.101700 7.472862 26 C 7.305260 6.173933 6.409505 8.263520 8.431079 27 C 7.409022 6.413718 6.751261 8.378077 8.334536 28 C 6.412301 5.545149 5.965745 7.361725 7.244664 29 C 5.074971 4.160689 4.594219 6.020485 6.082545 30 H 4.398635 3.672067 4.186521 5.300332 5.312345 31 H 6.829018 6.114360 6.583251 7.746113 7.459078 32 H 8.431079 7.472862 7.818704 9.402793 9.257387 33 H 8.263520 7.101700 7.289159 9.216761 9.402793 34 H 6.409505 5.155635 5.229568 7.289159 7.818704 11 12 13 14 15 11 H 0.000000 12 H 2.469116 0.000000 13 C 5.831492 4.036583 0.000000 14 C 6.020485 4.594219 1.420569 0.000000 15 C 7.361725 5.965745 2.438056 1.387516 0.000000 16 C 8.378077 6.751261 2.809199 2.414260 1.399886 17 C 8.263520 6.409505 2.438056 2.803149 2.429872 18 C 7.101700 5.155635 1.420569 2.441656 2.803149 19 H 7.289159 5.229568 2.170040 3.425026 3.887116 20 H 9.216761 7.289159 3.420972 3.888351 3.412759 21 H 9.402793 7.818704 3.895265 3.395938 2.156333 22 H 7.746113 6.583251 3.420972 2.145169 1.085432 23 H 5.300332 4.186521 2.170040 1.084464 2.145690 24 C 5.011771 2.714507 2.510590 3.746354 4.894971 25 C 6.114360 3.672067 2.987319 4.160689 5.074971 26 C 6.829018 4.398635 4.349369 5.545149 6.412301 27 C 6.639080 4.399547 5.139103 6.413718 7.409022 28 C 5.669615 3.666224 4.894971 6.173933 7.305260 29 C 4.754984 2.721607 3.746354 4.972780 6.173933 30 H 4.218886 2.679103 4.036583 5.155635 6.409505 31 H 5.880464 4.218886 5.831492 7.101700 8.263520 32 H 7.459078 5.312345 6.197951 7.472862 8.431079 33 H 7.746113 5.300332 5.011771 6.114360 6.829018 34 H 6.583251 4.186521 2.714507 3.672067 4.398635 16 17 18 19 20 16 C 0.000000 17 C 1.399886 0.000000 18 C 2.414260 1.387516 0.000000 19 H 3.397397 2.145690 1.084464 0.000000 20 H 2.159602 1.085432 2.145169 2.469116 0.000000 21 H 1.086066 2.156333 3.395938 4.291227 2.484548 22 H 2.159602 3.412759 3.888351 4.972455 4.308533 23 H 3.397397 3.887116 3.425026 4.323696 4.972455 24 C 5.139103 4.349369 2.987319 2.714507 5.011771 25 C 5.110682 4.240483 3.063313 2.721607 4.754984 26 C 6.330467 5.344988 4.240483 3.666224 5.669615 27 C 7.376266 6.330467 5.110682 4.399547 6.639080 28 C 7.409022 6.412301 5.074971 4.398635 6.829018 29 C 6.413718 5.545149 4.160689 3.672067 6.114360 30 H 6.751261 5.965745 4.594219 4.186521 6.583251 31 H 8.378077 7.361725 6.020485 5.300332 7.746113 32 H 8.334536 7.244664 6.082545 5.312345 7.459078 33 H 6.639080 5.669615 4.754984 4.218886 5.880464 34 H 4.399547 3.666224 2.721607 2.679103 4.218886 21 22 23 24 25 21 H 0.000000 22 H 2.484548 0.000000 23 H 4.291227 2.469116 0.000000 24 C 6.197951 5.831492 4.036583 0.000000 25 C 6.082545 6.020485 4.594219 1.420569 0.000000 26 C 7.244664 7.361725 5.965745 2.438056 1.387516 27 C 8.334536 8.378077 6.751261 2.809199 2.414260 28 C 8.431079 8.263520 6.409505 2.438056 2.803149 29 C 7.472862 7.101700 5.155635 1.420569 2.441656 30 H 7.818704 7.289159 5.229568 2.170040 3.425026 31 H 9.402793 9.216761 7.289159 3.420972 3.888351 32 H 9.257387 9.402793 7.818704 3.895265 3.395938 33 H 7.459078 7.746113 6.583251 3.420972 2.145169 34 H 5.312345 5.300332 4.186521 2.170040 1.084464 26 27 28 29 30 26 C 0.000000 27 C 1.399886 0.000000 28 C 2.429872 1.399886 0.000000 29 C 2.803149 2.414260 1.387516 0.000000 30 H 3.887116 3.397397 2.145690 1.084464 0.000000 31 H 3.412759 2.159602 1.085432 2.145169 2.469116 32 H 2.156333 1.086066 2.156333 3.395938 4.291227 33 H 1.085432 2.159602 3.412759 3.888351 4.972455 34 H 2.145690 3.397397 3.887116 3.425026 4.323696 31 32 33 34 31 H 0.000000 32 H 2.484548 0.000000 33 H 4.308533 2.484548 0.000000 34 H 4.972455 4.291227 2.469116 0.000000 Stoichiometry C19H15(1+) Framework group D3[O(C),3C2(.CCH),X(C12H12)] Deg. of freedom 15 Full point group D3 NOp 6 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 -0.000000 1.449490 -0.000000 3 6 0 -1.017907 2.175847 0.674008 4 6 0 -1.004492 3.563266 0.683422 5 6 0 -0.000000 4.258689 -0.000000 6 6 0 1.004492 3.563266 -0.683422 7 6 0 1.017907 2.175847 -0.674008 8 1 0 1.777560 1.637864 -1.230393 9 1 0 1.770190 4.106967 -1.227717 10 1 0 -0.000000 5.344755 -0.000000 11 1 0 -1.770190 4.106967 1.227717 12 1 0 -1.777560 1.637864 1.230393 13 6 0 1.255295 -0.724745 -0.000000 14 6 0 2.393292 -0.206390 0.674008 15 6 0 3.588125 -0.911718 0.683422 16 6 0 3.688133 -2.129344 -0.000000 17 6 0 2.583633 -2.651548 -0.683422 18 6 0 1.375385 -1.969457 -0.674008 19 1 0 0.529652 -2.358344 -1.230393 20 1 0 2.671643 -3.586513 -1.227717 21 1 0 4.628694 -2.672377 -0.000000 22 1 0 4.441833 -0.520454 1.227717 23 1 0 2.307212 0.720480 1.230393 24 6 0 -1.255295 -0.724745 -0.000000 25 6 0 -1.375385 -1.969457 0.674008 26 6 0 -2.583633 -2.651548 0.683422 27 6 0 -3.688133 -2.129344 -0.000000 28 6 0 -3.588125 -0.911718 -0.683422 29 6 0 -2.393292 -0.206390 -0.674008 30 1 0 -2.307212 0.720480 -1.230393 31 1 0 -4.441833 -0.520454 -1.227717 32 1 0 -4.628694 -2.672377 -0.000000 33 1 0 -2.671643 -3.586513 1.227717 34 1 0 -0.529652 -2.358344 1.230393 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3975142 0.3975142 0.2129270 Standard basis: 6-31G(d) (6D, 7F) There are 163 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted cartesian basis functions of B symmetry. There are 163 symmetry adapted basis functions of A symmetry. There are 152 symmetry adapted basis functions of B symmetry. 315 basis functions, 592 primitive gaussians, 315 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1262.5132812743 Hartrees. NAtoms= 34 NActive= 34 NUniq= 8 SFac= 4.00D+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= 315 RedAO= T EigKep= 4.61D-04 NBF= 163 152 NBsUse= 315 1.00D-06 EigRej= -1.00D+00 NBFU= 163 152 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (A2) (E) (E) (A2) (A1) (E) (E) (E) (E) Virtual (A2) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (A2) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (A2) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A2) (E) (E) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A2) (E) (E) (A2) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (A2) (E) (E) (E) (E) (E) (E) (A1) (A2) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) The electronic state of the initial guess is 1-A1. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -732.825096999 A.U. after 14 cycles NFock= 14 Conv=0.43D-08 -V/T= 2.0100 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A2) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (A2) (A1) (E) (E) (E) (E) Virtual (A2) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (E) (E) (A2) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A2) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A2) (A1) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (A2) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (A1) (A2) (E) (E) (A2) (E) (E) (E) (E) (A2) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (A2) (E) (E) (E) (E) (E) (E) (A1) (A2) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.39832 -10.35139 -10.35139 -10.35138 -10.33953 Alpha occ. eigenvalues -- -10.33953 -10.33953 -10.33952 -10.33952 -10.33952 Alpha occ. eigenvalues -- -10.33624 -10.33624 -10.33624 -10.32676 -10.32676 Alpha occ. eigenvalues -- -10.32676 -10.32674 -10.32674 -10.32674 -1.02665 Alpha occ. eigenvalues -- -0.99300 -0.99300 -0.94789 -0.89419 -0.89419 Alpha occ. eigenvalues -- -0.88405 -0.88078 -0.88078 -0.81732 -0.75780 Alpha occ. eigenvalues -- -0.75780 -0.73637 -0.73637 -0.73636 -0.69732 Alpha occ. eigenvalues -- -0.65978 -0.65978 -0.63738 -0.60887 -0.60887 Alpha occ. eigenvalues -- -0.59189 -0.58651 -0.58651 -0.57454 -0.56135 Alpha occ. eigenvalues -- -0.56027 -0.56027 -0.55433 -0.55433 -0.51080 Alpha occ. eigenvalues -- -0.50313 -0.50313 -0.50211 -0.48981 -0.48981 Alpha occ. eigenvalues -- -0.48284 -0.47429 -0.47429 -0.43412 -0.39731 Alpha occ. eigenvalues -- -0.39233 -0.39233 -0.38542 -0.38542 Alpha virt. eigenvalues -- -0.25814 -0.15314 -0.15314 -0.14939 -0.13014 Alpha virt. eigenvalues -- -0.13014 -0.08447 -0.02642 -0.02194 -0.02194 Alpha virt. eigenvalues -- 0.00909 0.00909 0.02002 0.02002 0.02300 Alpha virt. eigenvalues -- 0.03259 0.03774 0.03774 0.05013 0.06410 Alpha virt. eigenvalues -- 0.06410 0.07067 0.07296 0.07296 0.07336 Alpha virt. eigenvalues -- 0.12244 0.12292 0.12292 0.15268 0.15693 Alpha virt. eigenvalues -- 0.15693 0.17118 0.17118 0.17646 0.18848 Alpha virt. eigenvalues -- 0.18848 0.22021 0.22674 0.27319 0.27319 Alpha virt. eigenvalues -- 0.32562 0.32562 0.32964 0.38132 0.38132 Alpha virt. eigenvalues -- 0.38805 0.39912 0.40024 0.40024 0.40645 Alpha virt. eigenvalues -- 0.41783 0.41783 0.42008 0.43305 0.44641 Alpha virt. eigenvalues -- 0.44641 0.45029 0.45755 0.45755 0.46788 Alpha virt. eigenvalues -- 0.46972 0.46972 0.47370 0.47370 0.47632 Alpha virt. eigenvalues -- 0.48690 0.48770 0.48934 0.48934 0.49441 Alpha virt. eigenvalues -- 0.49441 0.50487 0.50487 0.51156 0.52746 Alpha virt. eigenvalues -- 0.52746 0.53786 0.56695 0.56695 0.64008 Alpha virt. eigenvalues -- 0.64280 0.64280 0.67505 0.67505 0.68727 Alpha virt. eigenvalues -- 0.68842 0.71162 0.71162 0.71309 0.71838 Alpha virt. eigenvalues -- 0.71838 0.72413 0.74005 0.74005 0.74644 Alpha virt. eigenvalues -- 0.75643 0.75643 0.78314 0.78701 0.78701 Alpha virt. eigenvalues -- 0.81568 0.81568 0.82143 0.83912 0.83912 Alpha virt. eigenvalues -- 0.86429 0.87360 0.88759 0.88759 0.89573 Alpha virt. eigenvalues -- 0.92712 0.92712 0.94758 0.95838 0.95838 Alpha virt. eigenvalues -- 0.99508 1.02075 1.02075 1.03015 1.03488 Alpha virt. eigenvalues -- 1.03488 1.05385 1.05385 1.06667 1.12820 Alpha virt. eigenvalues -- 1.12820 1.13084 1.16965 1.16965 1.20896 Alpha virt. eigenvalues -- 1.27227 1.27468 1.28429 1.28429 1.31097 Alpha virt. eigenvalues -- 1.31496 1.31496 1.33290 1.33290 1.33749 Alpha virt. eigenvalues -- 1.34845 1.34845 1.35501 1.36334 1.36334 Alpha virt. eigenvalues -- 1.36834 1.38647 1.38647 1.40573 1.47808 Alpha virt. eigenvalues -- 1.47808 1.55388 1.58866 1.63786 1.63786 Alpha virt. eigenvalues -- 1.65953 1.65953 1.68875 1.71796 1.73083 Alpha virt. eigenvalues -- 1.73083 1.77323 1.77323 1.77861 1.78150 Alpha virt. eigenvalues -- 1.78150 1.79850 1.82028 1.82028 1.84280 Alpha virt. eigenvalues -- 1.84280 1.84288 1.90685 1.91876 1.91876 Alpha virt. eigenvalues -- 1.97181 1.99046 1.99046 1.99883 1.99883 Alpha virt. eigenvalues -- 2.00464 2.00906 2.02250 2.02250 2.02501 Alpha virt. eigenvalues -- 2.03792 2.06895 2.06895 2.10500 2.10500 Alpha virt. eigenvalues -- 2.14901 2.14901 2.15825 2.16823 2.17822 Alpha virt. eigenvalues -- 2.17822 2.18232 2.25488 2.25488 2.28809 Alpha virt. eigenvalues -- 2.34404 2.34404 2.41654 2.41654 2.46322 Alpha virt. eigenvalues -- 2.46725 2.46725 2.48489 2.50018 2.50018 Alpha virt. eigenvalues -- 2.50483 2.53298 2.56123 2.58689 2.58689 Alpha virt. eigenvalues -- 2.59773 2.59773 2.60188 2.62074 2.62074 Alpha virt. eigenvalues -- 2.63887 2.67314 2.67314 2.74754 2.78950 Alpha virt. eigenvalues -- 2.78950 2.86347 3.04382 3.04382 3.24936 Alpha virt. eigenvalues -- 3.27775 3.27775 3.95135 3.95135 3.95548 Alpha virt. eigenvalues -- 3.99112 3.99155 3.99155 4.02768 4.02963 Alpha virt. eigenvalues -- 4.02963 4.08843 4.20008 4.20008 4.22194 Alpha virt. eigenvalues -- 4.22417 4.22417 4.32726 4.52940 4.52940 Alpha virt. eigenvalues -- 4.63806 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.107640 0.374314 -0.044241 0.006068 0.000395 0.006068 2 C 0.374314 4.842446 0.485744 -0.019592 -0.030211 -0.019592 3 C -0.044241 0.485744 4.992898 0.521669 -0.035369 -0.040337 4 C 0.006068 -0.019592 0.521669 4.859710 0.532006 -0.027284 5 C 0.000395 -0.030211 -0.035369 0.532006 4.838617 0.532006 6 C 0.006068 -0.019592 -0.040337 -0.027284 0.532006 4.859710 7 C -0.044241 0.485744 -0.056321 -0.040337 -0.035369 0.521669 8 H -0.009359 -0.044787 0.004951 0.000188 0.004331 -0.034900 9 H -0.000164 0.003285 0.000656 0.004036 -0.036844 0.364627 10 H 0.000002 0.000466 0.004629 -0.038178 0.364027 -0.038178 11 H -0.000164 0.003285 -0.035349 0.364627 -0.036844 0.004036 12 H -0.009359 -0.044787 0.360687 -0.034900 0.004331 0.000188 13 C 0.374314 -0.052889 0.004829 -0.000112 0.000011 0.000605 14 C -0.044241 -0.009418 0.000450 -0.000028 -0.000022 -0.000324 15 C 0.006068 0.000605 0.000006 -0.000000 -0.000000 -0.000026 16 C 0.000395 0.000011 0.000000 0.000000 0.000000 -0.000000 17 C 0.006068 -0.000112 0.000001 -0.000000 0.000000 -0.000000 18 C -0.044241 0.004829 -0.000173 0.000001 0.000000 0.000006 19 H -0.009359 0.000040 -0.000004 0.000000 0.000000 0.000000 20 H -0.000164 0.000002 -0.000000 0.000000 0.000000 -0.000000 21 H 0.000002 0.000000 0.000000 -0.000000 -0.000000 0.000000 22 H -0.000164 -0.000006 -0.000000 0.000000 0.000000 0.000000 23 H -0.009359 0.006228 -0.000172 -0.000003 -0.000011 0.000110 24 C 0.374314 -0.052889 -0.009418 0.000605 0.000011 -0.000112 25 C -0.044241 0.004829 0.000450 0.000006 0.000000 0.000001 26 C 0.006068 -0.000112 -0.000028 -0.000000 0.000000 -0.000000 27 C 0.000395 0.000011 -0.000022 -0.000000 0.000000 0.000000 28 C 0.006068 0.000605 -0.000324 -0.000026 -0.000000 -0.000000 29 C -0.044241 -0.009418 -0.003201 -0.000324 -0.000022 -0.000028 30 H -0.009359 0.006228 0.003574 0.000110 -0.000011 -0.000003 31 H -0.000164 -0.000006 -0.000004 0.000000 0.000000 0.000000 32 H 0.000002 0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000164 0.000002 -0.000000 -0.000000 0.000000 0.000000 34 H -0.009359 0.000040 0.000001 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C -0.044241 -0.009359 -0.000164 0.000002 -0.000164 -0.009359 2 C 0.485744 -0.044787 0.003285 0.000466 0.003285 -0.044787 3 C -0.056321 0.004951 0.000656 0.004629 -0.035349 0.360687 4 C -0.040337 0.000188 0.004036 -0.038178 0.364627 -0.034900 5 C -0.035369 0.004331 -0.036844 0.364027 -0.036844 0.004331 6 C 0.521669 -0.034900 0.364627 -0.038178 0.004036 0.000188 7 C 4.992898 0.360687 -0.035349 0.004629 0.000656 0.004951 8 H 0.360687 0.533340 -0.004625 -0.000142 0.000014 -0.000122 9 H -0.035349 -0.004625 0.525806 -0.004592 -0.000141 0.000014 10 H 0.004629 -0.000142 -0.004592 0.523390 -0.004592 -0.000142 11 H 0.000656 0.000014 -0.000141 -0.004592 0.525806 -0.004625 12 H 0.004951 -0.000122 0.000014 -0.000142 -0.004625 0.533340 13 C -0.009418 0.006228 -0.000006 0.000000 0.000002 0.000040 14 C -0.003201 0.003574 -0.000004 0.000000 -0.000000 0.000001 15 C -0.000324 0.000110 0.000000 0.000000 -0.000000 0.000000 16 C -0.000022 -0.000011 0.000000 -0.000000 0.000000 0.000000 17 C -0.000028 -0.000003 0.000000 -0.000000 0.000000 0.000000 18 C 0.000450 -0.000172 -0.000000 0.000000 -0.000000 -0.000004 19 H 0.000001 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 20 H -0.000000 -0.000001 -0.000000 0.000000 -0.000000 -0.000000 21 H 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H -0.000004 -0.000000 0.000000 0.000000 -0.000000 -0.000000 23 H 0.003574 -0.001076 -0.000000 0.000000 -0.000001 -0.000000 24 C 0.004829 0.000040 0.000002 0.000000 -0.000006 0.006228 25 C -0.000173 -0.000004 -0.000000 0.000000 -0.000000 -0.000172 26 C 0.000001 0.000000 0.000000 -0.000000 0.000000 -0.000003 27 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000011 28 C 0.000006 0.000000 -0.000000 0.000000 0.000000 0.000110 29 C 0.000450 0.000001 -0.000000 0.000000 -0.000004 0.003574 30 H -0.000172 -0.000000 -0.000001 0.000000 -0.000000 -0.001076 31 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 32 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 33 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000001 34 H -0.000004 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 13 14 15 16 17 18 1 C 0.374314 -0.044241 0.006068 0.000395 0.006068 -0.044241 2 C -0.052889 -0.009418 0.000605 0.000011 -0.000112 0.004829 3 C 0.004829 0.000450 0.000006 0.000000 0.000001 -0.000173 4 C -0.000112 -0.000028 -0.000000 0.000000 -0.000000 0.000001 5 C 0.000011 -0.000022 -0.000000 0.000000 0.000000 0.000000 6 C 0.000605 -0.000324 -0.000026 -0.000000 -0.000000 0.000006 7 C -0.009418 -0.003201 -0.000324 -0.000022 -0.000028 0.000450 8 H 0.006228 0.003574 0.000110 -0.000011 -0.000003 -0.000172 9 H -0.000006 -0.000004 0.000000 0.000000 0.000000 -0.000000 10 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 11 H 0.000002 -0.000000 -0.000000 0.000000 0.000000 -0.000000 12 H 0.000040 0.000001 0.000000 0.000000 0.000000 -0.000004 13 C 4.842446 0.485744 -0.019592 -0.030211 -0.019592 0.485744 14 C 0.485744 4.992898 0.521669 -0.035369 -0.040337 -0.056321 15 C -0.019592 0.521669 4.859710 0.532006 -0.027284 -0.040337 16 C -0.030211 -0.035369 0.532006 4.838617 0.532006 -0.035369 17 C -0.019592 -0.040337 -0.027284 0.532006 4.859710 0.521669 18 C 0.485744 -0.056321 -0.040337 -0.035369 0.521669 4.992898 19 H -0.044787 0.004951 0.000188 0.004331 -0.034900 0.360687 20 H 0.003285 0.000656 0.004036 -0.036844 0.364627 -0.035349 21 H 0.000466 0.004629 -0.038178 0.364027 -0.038178 0.004629 22 H 0.003285 -0.035349 0.364627 -0.036844 0.004036 0.000656 23 H -0.044787 0.360687 -0.034900 0.004331 0.000188 0.004951 24 C -0.052889 0.004829 -0.000112 0.000011 0.000605 -0.009418 25 C -0.009418 0.000450 -0.000028 -0.000022 -0.000324 -0.003201 26 C 0.000605 0.000006 -0.000000 -0.000000 -0.000026 -0.000324 27 C 0.000011 0.000000 0.000000 0.000000 -0.000000 -0.000022 28 C -0.000112 0.000001 -0.000000 0.000000 -0.000000 -0.000028 29 C 0.004829 -0.000173 0.000001 0.000000 0.000006 0.000450 30 H 0.000040 -0.000004 0.000000 0.000000 0.000000 0.000001 31 H 0.000002 -0.000000 0.000000 0.000000 -0.000000 -0.000000 32 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 33 H -0.000006 -0.000000 0.000000 0.000000 0.000000 -0.000004 34 H 0.006228 -0.000172 -0.000003 -0.000011 0.000110 0.003574 19 20 21 22 23 24 1 C -0.009359 -0.000164 0.000002 -0.000164 -0.009359 0.374314 2 C 0.000040 0.000002 0.000000 -0.000006 0.006228 -0.052889 3 C -0.000004 -0.000000 0.000000 -0.000000 -0.000172 -0.009418 4 C 0.000000 0.000000 -0.000000 0.000000 -0.000003 0.000605 5 C 0.000000 0.000000 -0.000000 0.000000 -0.000011 0.000011 6 C 0.000000 -0.000000 0.000000 0.000000 0.000110 -0.000112 7 C 0.000001 -0.000000 0.000000 -0.000004 0.003574 0.004829 8 H -0.000000 -0.000001 0.000000 -0.000000 -0.001076 0.000040 9 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000002 10 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 11 H -0.000000 -0.000000 0.000000 -0.000000 -0.000001 -0.000006 12 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.006228 13 C -0.044787 0.003285 0.000466 0.003285 -0.044787 -0.052889 14 C 0.004951 0.000656 0.004629 -0.035349 0.360687 0.004829 15 C 0.000188 0.004036 -0.038178 0.364627 -0.034900 -0.000112 16 C 0.004331 -0.036844 0.364027 -0.036844 0.004331 0.000011 17 C -0.034900 0.364627 -0.038178 0.004036 0.000188 0.000605 18 C 0.360687 -0.035349 0.004629 0.000656 0.004951 -0.009418 19 H 0.533340 -0.004625 -0.000142 0.000014 -0.000122 0.006228 20 H -0.004625 0.525806 -0.004592 -0.000141 0.000014 -0.000006 21 H -0.000142 -0.004592 0.523390 -0.004592 -0.000142 0.000000 22 H 0.000014 -0.000141 -0.004592 0.525806 -0.004625 0.000002 23 H -0.000122 0.000014 -0.000142 -0.004625 0.533340 0.000040 24 C 0.006228 -0.000006 0.000000 0.000002 0.000040 4.842446 25 C 0.003574 -0.000004 0.000000 -0.000000 0.000001 0.485744 26 C 0.000110 0.000000 0.000000 -0.000000 0.000000 -0.019592 27 C -0.000011 0.000000 -0.000000 0.000000 0.000000 -0.030211 28 C -0.000003 0.000000 -0.000000 0.000000 0.000000 -0.019592 29 C -0.000172 -0.000000 0.000000 -0.000000 -0.000004 0.485744 30 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.044787 31 H -0.000001 -0.000000 0.000000 -0.000000 -0.000000 0.003285 32 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000466 33 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.003285 34 H -0.001076 -0.000000 0.000000 -0.000001 -0.000000 -0.044787 25 26 27 28 29 30 1 C -0.044241 0.006068 0.000395 0.006068 -0.044241 -0.009359 2 C 0.004829 -0.000112 0.000011 0.000605 -0.009418 0.006228 3 C 0.000450 -0.000028 -0.000022 -0.000324 -0.003201 0.003574 4 C 0.000006 -0.000000 -0.000000 -0.000026 -0.000324 0.000110 5 C 0.000000 0.000000 0.000000 -0.000000 -0.000022 -0.000011 6 C 0.000001 -0.000000 0.000000 -0.000000 -0.000028 -0.000003 7 C -0.000173 0.000001 0.000000 0.000006 0.000450 -0.000172 8 H -0.000004 0.000000 0.000000 0.000000 0.000001 -0.000000 9 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000001 10 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 11 H -0.000000 0.000000 0.000000 0.000000 -0.000004 -0.000000 12 H -0.000172 -0.000003 -0.000011 0.000110 0.003574 -0.001076 13 C -0.009418 0.000605 0.000011 -0.000112 0.004829 0.000040 14 C 0.000450 0.000006 0.000000 0.000001 -0.000173 -0.000004 15 C -0.000028 -0.000000 0.000000 -0.000000 0.000001 0.000000 16 C -0.000022 -0.000000 0.000000 0.000000 0.000000 0.000000 17 C -0.000324 -0.000026 -0.000000 -0.000000 0.000006 0.000000 18 C -0.003201 -0.000324 -0.000022 -0.000028 0.000450 0.000001 19 H 0.003574 0.000110 -0.000011 -0.000003 -0.000172 -0.000000 20 H -0.000004 0.000000 0.000000 0.000000 -0.000000 -0.000000 21 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 22 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 23 H 0.000001 0.000000 0.000000 0.000000 -0.000004 0.000000 24 C 0.485744 -0.019592 -0.030211 -0.019592 0.485744 -0.044787 25 C 4.992898 0.521669 -0.035369 -0.040337 -0.056321 0.004951 26 C 0.521669 4.859710 0.532006 -0.027284 -0.040337 0.000188 27 C -0.035369 0.532006 4.838617 0.532006 -0.035369 0.004331 28 C -0.040337 -0.027284 0.532006 4.859710 0.521669 -0.034900 29 C -0.056321 -0.040337 -0.035369 0.521669 4.992898 0.360687 30 H 0.004951 0.000188 0.004331 -0.034900 0.360687 0.533340 31 H 0.000656 0.004036 -0.036844 0.364627 -0.035349 -0.004625 32 H 0.004629 -0.038178 0.364027 -0.038178 0.004629 -0.000142 33 H -0.035349 0.364627 -0.036844 0.004036 0.000656 0.000014 34 H 0.360687 -0.034900 0.004331 0.000188 0.004951 -0.000122 31 32 33 34 1 C -0.000164 0.000002 -0.000164 -0.009359 2 C -0.000006 0.000000 0.000002 0.000040 3 C -0.000004 0.000000 -0.000000 0.000001 4 C 0.000000 0.000000 -0.000000 0.000000 5 C 0.000000 -0.000000 0.000000 0.000000 6 C 0.000000 -0.000000 0.000000 0.000000 7 C -0.000000 0.000000 -0.000000 -0.000004 8 H -0.000000 -0.000000 -0.000000 0.000000 9 H -0.000000 0.000000 -0.000000 -0.000000 10 H 0.000000 -0.000000 0.000000 -0.000000 11 H 0.000000 0.000000 -0.000000 -0.000000 12 H -0.000000 0.000000 -0.000001 -0.000000 13 C 0.000002 0.000000 -0.000006 0.006228 14 C -0.000000 0.000000 -0.000000 -0.000172 15 C 0.000000 -0.000000 0.000000 -0.000003 16 C 0.000000 -0.000000 0.000000 -0.000011 17 C -0.000000 0.000000 0.000000 0.000110 18 C -0.000000 0.000000 -0.000004 0.003574 19 H -0.000001 0.000000 -0.000000 -0.001076 20 H -0.000000 0.000000 0.000000 -0.000000 21 H 0.000000 -0.000000 0.000000 0.000000 22 H -0.000000 0.000000 -0.000000 -0.000001 23 H -0.000000 -0.000000 -0.000000 -0.000000 24 C 0.003285 0.000466 0.003285 -0.044787 25 C 0.000656 0.004629 -0.035349 0.360687 26 C 0.004036 -0.038178 0.364627 -0.034900 27 C -0.036844 0.364027 -0.036844 0.004331 28 C 0.364627 -0.038178 0.004036 0.000188 29 C -0.035349 0.004629 0.000656 0.004951 30 H -0.004625 -0.000142 0.000014 -0.000122 31 H 0.525806 -0.004592 -0.000141 0.000014 32 H -0.004592 0.523390 -0.004592 -0.000142 33 H -0.000141 -0.004592 0.525806 -0.004625 34 H 0.000014 -0.000142 -0.004625 0.533340 Mulliken charges: 1 1 C 0.054396 2 C 0.065103 3 C -0.155582 4 C -0.128239 5 C -0.101029 6 C -0.128239 7 C -0.155582 8 H 0.181742 9 H 0.183302 10 H 0.188681 11 H 0.183302 12 H 0.181742 13 C 0.065103 14 C -0.155582 15 C -0.128239 16 C -0.101029 17 C -0.128239 18 C -0.155582 19 H 0.181742 20 H 0.183302 21 H 0.188681 22 H 0.183302 23 H 0.181742 24 C 0.065103 25 C -0.155582 26 C -0.128239 27 C -0.101029 28 C -0.128239 29 C -0.155582 30 H 0.181742 31 H 0.183302 32 H 0.188681 33 H 0.183302 34 H 0.181742 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.054396 2 C 0.065103 3 C 0.026161 4 C 0.055063 5 C 0.087651 6 C 0.055063 7 C 0.026161 13 C 0.065103 14 C 0.026161 15 C 0.055063 16 C 0.087651 17 C 0.055063 18 C 0.026161 24 C 0.065103 25 C 0.026161 26 C 0.055063 27 C 0.087651 28 C 0.055063 29 C 0.026161 Electronic spatial extent (au): = 5019.5821 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.6332 YY= -63.6332 ZZ= -104.0147 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 13.4605 YY= 13.4605 ZZ= -26.9211 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 62.8778 ZZZ= -0.0000 XYY= 0.0000 XXY= -62.8778 XXZ= -0.0000 XZZ= -0.0000 YZZ= -0.0000 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2496.1194 YYYY= -2496.1194 ZZZZ= -354.7521 XXXY= -0.0000 XXXZ= 97.2537 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -832.0398 XXZZ= -577.9343 YYZZ= -577.9343 XXYZ= 0.0000 YYXZ= -97.2537 ZZXY= -0.0000 N-N= 1.262513281274D+03 E-N=-4.202783662031D+03 KE= 7.255722254458D+02 Symmetry A KE= 4.122031016903D+02 Symmetry B KE= 3.133691237555D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000000 0.000000000 -0.000000000 2 6 0.000000000 -0.000000000 0.000205978 3 6 -0.000176882 -0.000076398 -0.000188139 4 6 0.000273574 0.000069623 -0.000155563 5 6 -0.000000000 0.000000000 0.000228922 6 6 -0.000273574 -0.000069623 -0.000155563 7 6 0.000176882 0.000076398 -0.000188139 8 1 -0.000024474 -0.000028337 0.000068740 9 1 0.000073126 0.000027556 0.000050809 10 1 -0.000000000 0.000000000 0.000005877 11 1 -0.000073126 -0.000027556 0.000050809 12 1 0.000024474 0.000028337 0.000068740 13 6 -0.000148732 0.000098483 -0.000102989 14 6 0.000090669 -0.000253557 0.000002875 15 6 0.000148695 0.000152312 0.000242035 16 6 -0.000165300 0.000109453 -0.000114461 17 6 0.000075962 -0.000301069 -0.000086472 18 6 0.000181034 0.000073649 0.000185264 19 1 -0.000068155 0.000000586 -0.000038493 20 1 -0.000020790 0.000089743 0.000014223 21 1 -0.000004244 0.000002810 -0.000002938 22 1 -0.000052586 -0.000041157 -0.000065032 23 1 -0.000031116 0.000065146 -0.000030247 24 6 0.000148732 -0.000098483 -0.000102989 25 6 -0.000181034 -0.000073649 0.000185264 26 6 -0.000075962 0.000301069 -0.000086472 27 6 0.000165300 -0.000109453 -0.000114461 28 6 -0.000148695 -0.000152312 0.000242035 29 6 -0.000090669 0.000253557 0.000002875 30 1 0.000031116 -0.000065146 -0.000030247 31 1 0.000052586 0.000041157 -0.000065032 32 1 0.000004244 -0.000002810 -0.000002938 33 1 0.000020790 -0.000089743 0.000014223 34 1 0.000068155 -0.000000586 -0.000038493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301069 RMS 0.000118485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000157229 RMS 0.000049726 Search for a local minimum. Step number 1 out of a maximum of 187 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 --- 0.01434 0.01434 0.01434 0.01434 0.01713 Eigenvalues --- 0.01713 0.01713 0.01869 0.01869 0.01869 Eigenvalues --- 0.02014 0.02014 0.02014 0.02051 0.02051 Eigenvalues --- 0.02051 0.02090 0.02090 0.02090 0.02127 Eigenvalues --- 0.02127 0.02127 0.02140 0.02140 0.02140 Eigenvalues --- 0.02178 0.02178 0.02178 0.02187 0.02187 Eigenvalues --- 0.02187 0.15970 0.15970 0.15970 0.15975 Eigenvalues --- 0.15975 0.15975 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21998 0.21998 0.21998 0.22002 Eigenvalues --- 0.22002 0.22002 0.23461 0.23461 0.23461 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.35271 0.35271 0.35271 0.35346 0.35346 Eigenvalues --- 0.35346 0.35346 0.35346 0.35346 0.35460 Eigenvalues --- 0.35460 0.35460 0.35460 0.35460 0.35460 Eigenvalues --- 0.38312 0.38312 0.38312 0.39818 0.39818 Eigenvalues --- 0.39818 0.40890 0.40890 0.40890 0.44229 Eigenvalues --- 0.44229 0.44229 0.44516 0.44516 0.44516 Eigenvalues --- 0.46341 0.46341 0.46341 0.47752 0.47752 Eigenvalues --- 0.47752 RFO step: Lambda=-2.05041181D-06 EMin= 1.43409871D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00053401 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000010 ClnCor: largest displacement from symmetrization is 2.90D-11 for atom 33. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73914 -0.00001 0.00000 -0.00002 -0.00002 2.73912 R2 2.73914 -0.00001 0.00000 -0.00002 -0.00002 2.73912 R3 2.73914 -0.00001 0.00000 -0.00002 -0.00002 2.73912 R4 2.68449 -0.00011 0.00000 -0.00029 -0.00029 2.68420 R5 2.68449 -0.00011 0.00000 -0.00029 -0.00029 2.68420 R6 2.62202 0.00001 0.00000 0.00003 0.00003 2.62205 R7 2.04934 -0.00001 0.00000 -0.00003 -0.00003 2.04931 R8 2.64540 0.00016 0.00000 0.00037 0.00037 2.64577 R9 2.05117 -0.00004 0.00000 -0.00011 -0.00011 2.05106 R10 2.64540 0.00016 0.00000 0.00037 0.00037 2.64577 R11 2.05237 0.00001 0.00000 0.00002 0.00002 2.05238 R12 2.62202 0.00001 0.00000 0.00003 0.00003 2.62205 R13 2.05117 -0.00004 0.00000 -0.00011 -0.00011 2.05106 R14 2.04934 -0.00001 0.00000 -0.00003 -0.00003 2.04931 R15 2.68449 -0.00011 0.00000 -0.00029 -0.00029 2.68420 R16 2.68449 -0.00011 0.00000 -0.00029 -0.00029 2.68420 R17 2.62202 0.00001 0.00000 0.00003 0.00003 2.62205 R18 2.04934 -0.00001 0.00000 -0.00003 -0.00003 2.04931 R19 2.64540 0.00016 0.00000 0.00037 0.00037 2.64577 R20 2.05117 -0.00004 0.00000 -0.00011 -0.00011 2.05106 R21 2.64540 0.00016 0.00000 0.00037 0.00037 2.64577 R22 2.05237 0.00001 0.00000 0.00002 0.00002 2.05238 R23 2.62202 0.00001 0.00000 0.00003 0.00003 2.62205 R24 2.05117 -0.00004 0.00000 -0.00011 -0.00011 2.05106 R25 2.04934 -0.00001 0.00000 -0.00003 -0.00003 2.04931 R26 2.68449 -0.00011 0.00000 -0.00029 -0.00029 2.68420 R27 2.68449 -0.00011 0.00000 -0.00029 -0.00029 2.68420 R28 2.62202 0.00001 0.00000 0.00003 0.00003 2.62205 R29 2.04934 -0.00001 0.00000 -0.00003 -0.00003 2.04931 R30 2.64540 0.00016 0.00000 0.00037 0.00037 2.64577 R31 2.05117 -0.00004 0.00000 -0.00011 -0.00011 2.05106 R32 2.64540 0.00016 0.00000 0.00037 0.00037 2.64577 R33 2.05237 0.00001 0.00000 0.00002 0.00002 2.05238 R34 2.62202 0.00001 0.00000 0.00003 0.00003 2.62205 R35 2.05117 -0.00004 0.00000 -0.00011 -0.00011 2.05106 R36 2.04934 -0.00001 0.00000 -0.00003 -0.00003 2.04931 A1 2.09440 -0.00000 0.00000 -0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 -0.00000 0.00000 -0.00000 0.00000 2.09440 A4 2.10751 -0.00004 0.00000 -0.00010 -0.00010 2.10741 A5 2.10751 -0.00004 0.00000 -0.00010 -0.00010 2.10741 A6 2.06817 0.00007 0.00000 0.00020 0.00020 2.06837 A7 2.10316 0.00002 0.00000 0.00003 0.00003 2.10318 A8 2.08484 0.00006 0.00000 0.00043 0.00043 2.08527 A9 2.09363 -0.00008 0.00000 -0.00050 -0.00050 2.09313 A10 2.09481 -0.00003 0.00000 -0.00007 -0.00007 2.09474 A11 2.09146 0.00010 0.00000 0.00056 0.00056 2.09201 A12 2.09689 -0.00007 0.00000 -0.00048 -0.00048 2.09641 A13 2.10184 -0.00005 0.00000 -0.00013 -0.00013 2.10171 A14 2.09067 0.00003 0.00000 0.00007 0.00007 2.09074 A15 2.09067 0.00003 0.00000 0.00007 0.00007 2.09074 A16 2.09481 -0.00003 0.00000 -0.00007 -0.00007 2.09474 A17 2.09689 -0.00007 0.00000 -0.00048 -0.00048 2.09641 A18 2.09146 0.00010 0.00000 0.00056 0.00056 2.09201 A19 2.10316 0.00002 0.00000 0.00003 0.00003 2.10318 A20 2.08484 0.00006 0.00000 0.00043 0.00043 2.08527 A21 2.09363 -0.00008 0.00000 -0.00050 -0.00050 2.09313 A22 2.10751 -0.00004 0.00000 -0.00010 -0.00010 2.10741 A23 2.10751 -0.00004 0.00000 -0.00010 -0.00010 2.10741 A24 2.06817 0.00007 0.00000 0.00020 0.00020 2.06837 A25 2.10316 0.00002 0.00000 0.00003 0.00003 2.10318 A26 2.08484 0.00006 0.00000 0.00043 0.00043 2.08527 A27 2.09363 -0.00008 0.00000 -0.00050 -0.00050 2.09313 A28 2.09481 -0.00003 0.00000 -0.00007 -0.00007 2.09474 A29 2.09146 0.00010 0.00000 0.00056 0.00056 2.09201 A30 2.09689 -0.00007 0.00000 -0.00048 -0.00048 2.09641 A31 2.10184 -0.00005 0.00000 -0.00013 -0.00013 2.10171 A32 2.09067 0.00003 0.00000 0.00007 0.00007 2.09074 A33 2.09067 0.00003 0.00000 0.00007 0.00007 2.09074 A34 2.09481 -0.00003 0.00000 -0.00007 -0.00007 2.09474 A35 2.09689 -0.00007 0.00000 -0.00048 -0.00048 2.09641 A36 2.09146 0.00010 0.00000 0.00056 0.00056 2.09201 A37 2.10316 0.00002 0.00000 0.00003 0.00003 2.10318 A38 2.08484 0.00006 0.00000 0.00043 0.00043 2.08527 A39 2.09363 -0.00008 0.00000 -0.00050 -0.00050 2.09313 A40 2.10751 -0.00004 0.00000 -0.00010 -0.00010 2.10741 A41 2.10751 -0.00004 0.00000 -0.00010 -0.00010 2.10741 A42 2.06817 0.00007 0.00000 0.00020 0.00020 2.06837 A43 2.10316 0.00002 0.00000 0.00003 0.00003 2.10318 A44 2.08484 0.00006 0.00000 0.00043 0.00043 2.08527 A45 2.09363 -0.00008 0.00000 -0.00050 -0.00050 2.09313 A46 2.09481 -0.00003 0.00000 -0.00007 -0.00007 2.09474 A47 2.09146 0.00010 0.00000 0.00056 0.00056 2.09201 A48 2.09689 -0.00007 0.00000 -0.00048 -0.00048 2.09641 A49 2.10184 -0.00005 0.00000 -0.00013 -0.00013 2.10171 A50 2.09067 0.00003 0.00000 0.00007 0.00007 2.09074 A51 2.09067 0.00003 0.00000 0.00007 0.00007 2.09074 A52 2.09481 -0.00003 0.00000 -0.00007 -0.00007 2.09474 A53 2.09689 -0.00007 0.00000 -0.00048 -0.00048 2.09641 A54 2.09146 0.00010 0.00000 0.00056 0.00056 2.09201 A55 2.10316 0.00002 0.00000 0.00003 0.00003 2.10318 A56 2.08484 0.00006 0.00000 0.00043 0.00043 2.08527 A57 2.09363 -0.00008 0.00000 -0.00050 -0.00050 2.09313 D1 -2.55672 -0.00001 0.00000 -0.00057 -0.00057 -2.55729 D2 0.58487 -0.00001 0.00000 -0.00057 -0.00057 0.58430 D3 0.58487 -0.00001 0.00000 -0.00057 -0.00057 0.58430 D4 -2.55672 -0.00001 0.00000 -0.00057 -0.00057 -2.55729 D5 0.58487 -0.00001 0.00000 -0.00057 -0.00057 0.58430 D6 -2.55672 -0.00001 0.00000 -0.00057 -0.00057 -2.55729 D7 -2.55672 -0.00001 0.00000 -0.00057 -0.00057 -2.55729 D8 0.58487 -0.00001 0.00000 -0.00057 -0.00057 0.58430 D9 -2.55672 -0.00001 0.00000 -0.00057 -0.00057 -2.55729 D10 0.58487 -0.00001 0.00000 -0.00057 -0.00057 0.58430 D11 0.58487 -0.00001 0.00000 -0.00057 -0.00057 0.58430 D12 -2.55672 -0.00001 0.00000 -0.00057 -0.00057 -2.55729 D13 3.12883 -0.00001 0.00000 -0.00030 -0.00030 3.12853 D14 0.04715 0.00001 0.00000 0.00058 0.00058 0.04773 D15 -0.01276 -0.00001 0.00000 -0.00030 -0.00030 -0.01306 D16 -3.09444 0.00001 0.00000 0.00058 0.00058 -3.09386 D17 3.12883 -0.00001 0.00000 -0.00030 -0.00030 3.12853 D18 0.04715 0.00001 0.00000 0.00058 0.00058 0.04773 D19 -0.01276 -0.00001 0.00000 -0.00030 -0.00030 -0.01306 D20 -3.09444 0.00001 0.00000 0.00058 0.00058 -3.09386 D21 0.02542 0.00001 0.00000 0.00059 0.00059 0.02601 D22 -3.10840 -0.00000 0.00000 -0.00017 -0.00017 -3.10857 D23 3.10680 -0.00000 0.00000 -0.00026 -0.00026 3.10654 D24 -0.02702 -0.00002 0.00000 -0.00103 -0.00103 -0.02804 D25 -0.01276 -0.00001 0.00000 -0.00030 -0.00030 -0.01306 D26 3.12883 -0.00001 0.00000 -0.00030 -0.00030 3.12854 D27 3.12103 0.00001 0.00000 0.00048 0.00048 3.12151 D28 -0.02056 0.00001 0.00000 0.00048 0.00048 -0.02008 D29 -0.01276 -0.00001 0.00000 -0.00030 -0.00030 -0.01306 D30 3.12103 0.00001 0.00000 0.00048 0.00048 3.12151 D31 3.12883 -0.00001 0.00000 -0.00030 -0.00030 3.12854 D32 -0.02056 0.00001 0.00000 0.00048 0.00048 -0.02008 D33 0.02542 0.00001 0.00000 0.00059 0.00059 0.02601 D34 3.10680 -0.00000 0.00000 -0.00026 -0.00026 3.10654 D35 -3.10840 -0.00000 0.00000 -0.00017 -0.00017 -3.10857 D36 -0.02702 -0.00002 0.00000 -0.00103 -0.00103 -0.02804 D37 3.12883 -0.00001 0.00000 -0.00030 -0.00030 3.12853 D38 0.04715 0.00001 0.00000 0.00058 0.00058 0.04773 D39 -0.01276 -0.00001 0.00000 -0.00030 -0.00030 -0.01306 D40 -3.09444 0.00001 0.00000 0.00058 0.00058 -3.09386 D41 3.12883 -0.00001 0.00000 -0.00030 -0.00030 3.12853 D42 0.04715 0.00001 0.00000 0.00058 0.00058 0.04773 D43 -0.01276 -0.00001 0.00000 -0.00030 -0.00030 -0.01306 D44 -3.09444 0.00001 0.00000 0.00058 0.00058 -3.09386 D45 0.02542 0.00001 0.00000 0.00059 0.00059 0.02601 D46 -3.10840 -0.00000 0.00000 -0.00017 -0.00017 -3.10857 D47 3.10680 -0.00000 0.00000 -0.00026 -0.00026 3.10654 D48 -0.02702 -0.00002 0.00000 -0.00103 -0.00103 -0.02804 D49 -0.01276 -0.00001 0.00000 -0.00030 -0.00030 -0.01306 D50 3.12883 -0.00001 0.00000 -0.00030 -0.00030 3.12854 D51 3.12103 0.00001 0.00000 0.00048 0.00048 3.12151 D52 -0.02056 0.00001 0.00000 0.00048 0.00048 -0.02008 D53 -0.01276 -0.00001 0.00000 -0.00030 -0.00030 -0.01306 D54 3.12103 0.00001 0.00000 0.00048 0.00048 3.12151 D55 3.12883 -0.00001 0.00000 -0.00030 -0.00030 3.12854 D56 -0.02056 0.00001 0.00000 0.00048 0.00048 -0.02008 D57 0.02542 0.00001 0.00000 0.00059 0.00059 0.02601 D58 3.10680 -0.00000 0.00000 -0.00026 -0.00026 3.10654 D59 -3.10840 -0.00000 0.00000 -0.00017 -0.00017 -3.10857 D60 -0.02702 -0.00002 0.00000 -0.00103 -0.00103 -0.02804 D61 3.12883 -0.00001 0.00000 -0.00030 -0.00030 3.12853 D62 0.04715 0.00001 0.00000 0.00058 0.00058 0.04773 D63 -0.01276 -0.00001 0.00000 -0.00030 -0.00030 -0.01306 D64 -3.09444 0.00001 0.00000 0.00058 0.00058 -3.09386 D65 3.12883 -0.00001 0.00000 -0.00030 -0.00030 3.12853 D66 0.04715 0.00001 0.00000 0.00058 0.00058 0.04773 D67 -0.01276 -0.00001 0.00000 -0.00030 -0.00030 -0.01306 D68 -3.09444 0.00001 0.00000 0.00058 0.00058 -3.09386 D69 0.02542 0.00001 0.00000 0.00059 0.00059 0.02601 D70 -3.10840 -0.00000 0.00000 -0.00017 -0.00017 -3.10857 D71 3.10680 -0.00000 0.00000 -0.00026 -0.00026 3.10654 D72 -0.02702 -0.00002 0.00000 -0.00103 -0.00103 -0.02804 D73 -0.01276 -0.00001 0.00000 -0.00030 -0.00030 -0.01306 D74 3.12883 -0.00001 0.00000 -0.00030 -0.00030 3.12854 D75 3.12103 0.00001 0.00000 0.00048 0.00048 3.12151 D76 -0.02056 0.00001 0.00000 0.00048 0.00048 -0.02008 D77 -0.01276 -0.00001 0.00000 -0.00030 -0.00030 -0.01306 D78 3.12103 0.00001 0.00000 0.00048 0.00048 3.12151 D79 3.12883 -0.00001 0.00000 -0.00030 -0.00030 3.12854 D80 -0.02056 0.00001 0.00000 0.00048 0.00048 -0.02008 D81 0.02542 0.00001 0.00000 0.00059 0.00059 0.02601 D82 3.10680 -0.00000 0.00000 -0.00026 -0.00026 3.10654 D83 -3.10840 -0.00000 0.00000 -0.00017 -0.00017 -3.10857 D84 -0.02702 -0.00002 0.00000 -0.00103 -0.00103 -0.02804 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.001976 0.001800 NO RMS Displacement 0.000534 0.001200 YES Predicted change in Energy=-1.025210D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.449480 3 6 0 1.220769 -0.000697 2.175635 4 6 0 1.214969 0.014918 3.563065 5 6 0 0.000000 0.000000 4.258664 6 6 0 -1.214969 -0.014918 3.563065 7 6 0 -1.220769 0.000697 2.175635 8 1 0 -2.161504 -0.043811 1.637990 9 1 0 -2.153641 -0.045300 4.107133 10 1 0 0.000000 0.000000 5.344739 11 1 0 2.153641 0.045300 4.107133 12 1 0 2.161504 0.043811 1.637990 13 6 0 -1.046638 0.693032 -0.724740 14 6 0 -1.623701 1.882771 -0.205994 15 6 0 -2.614504 2.550606 -0.911363 16 6 0 -3.075089 2.036172 -2.129332 17 6 0 -2.531119 0.856572 -2.651702 18 6 0 -1.518256 0.197678 -1.969642 19 1 0 -1.120509 -0.733107 -2.358822 20 1 0 -2.904788 0.452073 -3.587005 21 1 0 -3.859320 2.555451 -2.672370 22 1 0 -3.026555 3.475370 -0.520129 23 1 0 -1.245004 2.299433 0.720832 24 6 0 1.046638 -0.693032 -0.724740 25 6 0 1.518256 -0.197678 -1.969642 26 6 0 2.531119 -0.856572 -2.651702 27 6 0 3.075089 -2.036172 -2.129332 28 6 0 2.614504 -2.550606 -0.911363 29 6 0 1.623701 -1.882771 -0.205994 30 1 0 1.245004 -2.299433 0.720832 31 1 0 3.026555 -3.475370 -0.520129 32 1 0 3.859320 -2.555451 -2.672370 33 1 0 2.904788 -0.452073 -3.587005 34 1 0 1.120509 0.733107 -2.358822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449480 0.000000 3 C 2.494728 1.420416 0.000000 4 C 3.764546 2.437953 1.387530 0.000000 5 C 4.258664 2.809185 2.414392 1.400082 0.000000 6 C 3.764546 2.437953 2.803210 2.430121 1.400082 7 C 2.494728 1.420416 2.441539 2.803210 2.414392 8 H 2.712384 2.170151 3.425010 3.887150 3.397345 9 H 4.637754 3.421015 3.888356 3.412795 2.159440 10 H 5.344739 3.895260 3.396100 2.156556 1.086075 11 H 4.637754 3.421015 2.145472 1.085374 2.159440 12 H 2.712384 2.170151 1.084447 2.145385 3.397345 13 C 1.449480 2.510572 3.746274 4.894893 5.139072 14 C 2.494728 2.986943 4.160604 5.074715 5.110226 15 C 3.764546 4.349115 5.545090 6.412104 6.330119 16 C 4.258664 5.139072 6.413733 7.409011 7.376223 17 C 3.764546 4.894893 6.173716 7.305128 7.409011 18 C 2.494728 3.746274 4.972418 6.173716 6.413733 19 H 2.712384 4.036849 5.155513 6.409583 6.751601 20 H 4.637754 5.831667 7.101637 8.263595 8.378346 21 H 5.344739 6.197929 7.472908 8.431095 8.334501 22 H 4.637754 5.011745 6.114732 6.829182 6.638908 23 H 2.712384 2.714472 3.672477 4.398723 4.399282 24 C 1.449480 2.510572 2.986943 4.349115 5.139072 25 C 2.494728 3.746274 4.160604 5.545090 6.413733 26 C 3.764546 4.894893 5.074715 6.412104 7.409011 27 C 4.258664 5.139072 5.110226 6.330119 7.376223 28 C 3.764546 4.349115 4.239586 5.344260 6.330119 29 C 2.494728 2.986943 3.062143 4.239586 5.110226 30 H 2.712384 2.714472 2.720520 3.665435 4.399282 31 H 4.637754 5.011745 4.754089 5.668900 6.638908 32 H 5.344739 6.197929 6.082094 7.244311 8.334501 33 H 4.637754 5.831667 6.020605 7.361866 8.378346 34 H 2.712384 4.036849 4.594543 5.966026 6.751601 6 7 8 9 10 6 C 0.000000 7 C 1.387530 0.000000 8 H 2.145385 1.084447 0.000000 9 H 1.085374 2.145472 2.469156 0.000000 10 H 2.156556 3.396100 4.291155 2.484328 0.000000 11 H 3.412795 3.888356 4.972432 4.308234 2.484328 12 H 3.887150 3.425010 4.323895 4.972432 4.291155 13 C 4.349115 2.986943 2.714472 5.011745 6.197929 14 C 4.239586 3.062143 2.720520 4.754089 6.082094 15 C 5.344260 4.239586 3.665435 5.668900 7.244311 16 C 6.330119 5.110226 4.399282 6.638908 8.334501 17 C 6.412104 5.074715 4.398723 6.829182 8.431095 18 C 5.545090 4.160604 3.672477 6.114732 7.472908 19 H 5.966026 4.594543 4.187279 6.583997 7.819069 20 H 7.361866 6.020605 5.300843 7.746700 9.403096 21 H 7.244311 6.082094 5.312057 7.458881 9.257360 22 H 5.668900 4.754089 4.217870 5.879511 7.458881 23 H 3.665435 2.720520 2.678049 4.217870 5.312057 24 C 4.894893 3.746274 4.036849 5.831667 6.197929 25 C 6.173716 4.972418 5.155513 7.101637 7.472908 26 C 7.305128 6.173716 6.409583 8.263595 8.431095 27 C 7.409011 6.413733 6.751601 8.378346 8.334501 28 C 6.412104 5.545090 5.966026 7.361866 7.244311 29 C 5.074715 4.160604 4.594543 6.020605 6.082094 30 H 4.398723 3.672477 4.187279 5.300843 5.312057 31 H 6.829182 6.114732 6.583997 7.746700 7.458881 32 H 8.431095 7.472908 7.819069 9.403096 9.257360 33 H 8.263595 7.101637 7.289345 9.216991 9.403096 34 H 6.409583 5.155513 5.229696 7.289345 7.819069 11 12 13 14 15 11 H 0.000000 12 H 2.469156 0.000000 13 C 5.831667 4.036849 0.000000 14 C 6.020605 4.594543 1.420416 0.000000 15 C 7.361866 5.966026 2.437953 1.387530 0.000000 16 C 8.378346 6.751601 2.809185 2.414392 1.400082 17 C 8.263595 6.409583 2.437953 2.803210 2.430121 18 C 7.101637 5.155513 1.420416 2.441539 2.803210 19 H 7.289345 5.229696 2.170151 3.425010 3.887150 20 H 9.216991 7.289345 3.421015 3.888356 3.412795 21 H 9.403096 7.819069 3.895260 3.396100 2.156556 22 H 7.746700 6.583997 3.421015 2.145472 1.085374 23 H 5.300843 4.187279 2.170151 1.084447 2.145385 24 C 5.011745 2.714472 2.510572 3.746274 4.894893 25 C 6.114732 3.672477 2.986943 4.160604 5.074715 26 C 6.829182 4.398723 4.349115 5.545090 6.412104 27 C 6.638908 4.399282 5.139072 6.413733 7.409011 28 C 5.668900 3.665435 4.894893 6.173716 7.305128 29 C 4.754089 2.720520 3.746274 4.972418 6.173716 30 H 4.217870 2.678049 4.036849 5.155513 6.409583 31 H 5.879511 4.217870 5.831667 7.101637 8.263595 32 H 7.458881 5.312057 6.197929 7.472908 8.431095 33 H 7.746700 5.300843 5.011745 6.114732 6.829182 34 H 6.583997 4.187279 2.714472 3.672477 4.398723 16 17 18 19 20 16 C 0.000000 17 C 1.400082 0.000000 18 C 2.414392 1.387530 0.000000 19 H 3.397345 2.145385 1.084447 0.000000 20 H 2.159440 1.085374 2.145472 2.469156 0.000000 21 H 1.086075 2.156556 3.396100 4.291155 2.484328 22 H 2.159440 3.412795 3.888356 4.972432 4.308234 23 H 3.397345 3.887150 3.425010 4.323895 4.972432 24 C 5.139072 4.349115 2.986943 2.714472 5.011745 25 C 5.110226 4.239586 3.062143 2.720520 4.754089 26 C 6.330119 5.344260 4.239586 3.665435 5.668900 27 C 7.376223 6.330119 5.110226 4.399282 6.638908 28 C 7.409011 6.412104 5.074715 4.398723 6.829182 29 C 6.413733 5.545090 4.160604 3.672477 6.114732 30 H 6.751601 5.966026 4.594543 4.187279 6.583997 31 H 8.378346 7.361866 6.020605 5.300843 7.746700 32 H 8.334501 7.244311 6.082094 5.312057 7.458881 33 H 6.638908 5.668900 4.754089 4.217870 5.879511 34 H 4.399282 3.665435 2.720520 2.678049 4.217870 21 22 23 24 25 21 H 0.000000 22 H 2.484328 0.000000 23 H 4.291155 2.469156 0.000000 24 C 6.197929 5.831667 4.036849 0.000000 25 C 6.082094 6.020605 4.594543 1.420416 0.000000 26 C 7.244311 7.361866 5.966026 2.437953 1.387530 27 C 8.334501 8.378346 6.751601 2.809185 2.414392 28 C 8.431095 8.263595 6.409583 2.437953 2.803210 29 C 7.472908 7.101637 5.155513 1.420416 2.441539 30 H 7.819069 7.289345 5.229696 2.170151 3.425010 31 H 9.403096 9.216991 7.289345 3.421015 3.888356 32 H 9.257360 9.403096 7.819069 3.895260 3.396100 33 H 7.458881 7.746700 6.583997 3.421015 2.145472 34 H 5.312057 5.300843 4.187279 2.170151 1.084447 26 27 28 29 30 26 C 0.000000 27 C 1.400082 0.000000 28 C 2.430121 1.400082 0.000000 29 C 2.803210 2.414392 1.387530 0.000000 30 H 3.887150 3.397345 2.145385 1.084447 0.000000 31 H 3.412795 2.159440 1.085374 2.145472 2.469156 32 H 2.156556 1.086075 2.156556 3.396100 4.291155 33 H 1.085374 2.159440 3.412795 3.888356 4.972432 34 H 2.145385 3.397345 3.887150 3.425010 4.323895 31 32 33 34 31 H 0.000000 32 H 2.484328 0.000000 33 H 4.308234 2.484328 0.000000 34 H 4.972432 4.291155 2.469156 0.000000 Stoichiometry C19H15(1+) Framework group D3[O(C),3C2(.CCH),X(C12H12)] Deg. of freedom 15 Full point group D3 NOp 6 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 -0.000000 1.449480 0.000000 3 6 0 -1.018243 2.175635 0.673394 4 6 0 -1.004786 3.563065 0.683212 5 6 0 -0.000000 4.258664 0.000000 6 6 0 1.004786 3.563065 -0.683212 7 6 0 1.018243 2.175635 -0.673394 8 1 0 1.778039 1.637990 -1.229875 9 1 0 1.770662 4.107133 -1.226775 10 1 0 -0.000000 5.344739 0.000000 11 1 0 -1.770662 4.107133 1.226775 12 1 0 -1.778039 1.637990 1.229875 13 6 0 1.255286 -0.724740 0.000000 14 6 0 2.393277 -0.205994 0.673394 15 6 0 3.588098 -0.911363 0.683212 16 6 0 3.688112 -2.129332 0.000000 17 6 0 2.583312 -2.651702 -0.683212 18 6 0 1.375034 -1.969642 -0.673394 19 1 0 0.529521 -2.358822 -1.229875 20 1 0 2.671551 -3.587005 -1.226775 21 1 0 4.628680 -2.672370 0.000000 22 1 0 4.442213 -0.520129 1.226775 23 1 0 2.307561 0.720832 1.229875 24 6 0 -1.255286 -0.724740 -0.000000 25 6 0 -1.375034 -1.969642 0.673394 26 6 0 -2.583312 -2.651702 0.683212 27 6 0 -3.688112 -2.129332 -0.000000 28 6 0 -3.588098 -0.911363 -0.683212 29 6 0 -2.393277 -0.205994 -0.673394 30 1 0 -2.307561 0.720832 -1.229875 31 1 0 -4.442213 -0.520129 -1.226775 32 1 0 -4.628680 -2.672370 -0.000000 33 1 0 -2.671551 -3.587005 1.226775 34 1 0 -0.529521 -2.358822 1.229875 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3975547 0.3975547 0.2129320 Standard basis: 6-31G(d) (6D, 7F) There are 163 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted cartesian basis functions of B symmetry. There are 163 symmetry adapted basis functions of A symmetry. There are 152 symmetry adapted basis functions of B symmetry. 315 basis functions, 592 primitive gaussians, 315 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1262.5453813709 Hartrees. NAtoms= 34 NActive= 34 NUniq= 8 SFac= 4.00D+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= 315 RedAO= T EigKep= 4.62D-04 NBF= 163 152 NBsUse= 315 1.00D-06 EigRej= -1.00D+00 NBFU= 163 152 Initial guess from the checkpoint file: "/scratch/webmo-13362/473907/Gau-12459.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 (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A2) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (A2) (A1) (E) (E) (E) (E) Virtual (A2) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (E) (E) (A2) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A2) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A2) (A1) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (A2) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (A1) (A2) (E) (E) (A2) (E) (E) (E) (E) (A2) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (A2) (E) (E) (E) (E) (E) (E) (A1) (A2) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) 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) = -732.825098096 A.U. after 7 cycles NFock= 7 Conv=0.61D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.000000000 0.000000000 2 6 0.000000000 -0.000000000 0.000047200 3 6 -0.000042239 0.000021413 -0.000021689 4 6 0.000037553 -0.000010451 -0.000032566 5 6 -0.000000000 0.000000000 0.000033273 6 6 -0.000037553 0.000010451 -0.000032566 7 6 0.000042239 -0.000021413 -0.000021689 8 1 -0.000008472 -0.000005630 0.000019287 9 1 0.000011391 0.000002269 0.000017051 10 1 -0.000000000 0.000000000 -0.000005130 11 1 -0.000011391 -0.000002269 0.000017051 12 1 0.000008472 0.000005630 0.000019287 13 6 -0.000034082 0.000022568 -0.000023600 14 6 0.000032254 -0.000027913 -0.000029894 15 6 0.000014692 0.000004687 0.000048396 16 6 -0.000024026 0.000015909 -0.000016637 17 6 0.000032338 -0.000035828 -0.000015830 18 6 -0.000000932 0.000007173 0.000051582 19 1 -0.000017451 0.000000316 -0.000013069 20 1 -0.000011232 0.000017250 -0.000001385 21 1 0.000003704 -0.000002453 0.000002565 22 1 -0.000013392 -0.000000945 -0.000015666 23 1 -0.000010402 0.000018127 -0.000006218 24 6 0.000034082 -0.000022568 -0.000023600 25 6 0.000000932 -0.000007173 0.000051582 26 6 -0.000032338 0.000035828 -0.000015830 27 6 0.000024026 -0.000015909 -0.000016637 28 6 -0.000014692 -0.000004687 0.000048396 29 6 -0.000032254 0.000027913 -0.000029894 30 1 0.000010402 -0.000018127 -0.000006218 31 1 0.000013392 0.000000945 -0.000015666 32 1 -0.000003704 0.000002453 0.000002565 33 1 0.000011232 -0.000017250 -0.000001385 34 1 0.000017451 -0.000000316 -0.000013069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051582 RMS 0.000021523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039511 RMS 0.000011550 Search for a local minimum. Step number 2 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.10D-06 DEPred=-1.03D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 5.42D-03 DXNew= 5.0454D-01 1.6245D-02 Trust test= 1.07D+00 RLast= 5.42D-03 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.01434 0.01434 0.01434 0.01504 0.01713 Eigenvalues --- 0.01713 0.01713 0.01869 0.01869 0.01869 Eigenvalues --- 0.02002 0.02014 0.02014 0.02051 0.02051 Eigenvalues --- 0.02051 0.02090 0.02090 0.02090 0.02127 Eigenvalues --- 0.02127 0.02131 0.02140 0.02140 0.02140 Eigenvalues --- 0.02178 0.02178 0.02187 0.02187 0.02187 Eigenvalues --- 0.02437 0.12679 0.15969 0.15969 0.15974 Eigenvalues --- 0.15974 0.15974 0.15991 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21998 0.21998 0.21998 0.22002 Eigenvalues --- 0.22002 0.22002 0.23461 0.23461 0.23622 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.35246 0.35271 0.35271 0.35346 0.35346 Eigenvalues --- 0.35346 0.35346 0.35346 0.35347 0.35451 Eigenvalues --- 0.35460 0.35460 0.35460 0.35460 0.35460 Eigenvalues --- 0.37478 0.38312 0.38312 0.39818 0.39818 Eigenvalues --- 0.40420 0.40891 0.40891 0.40891 0.44229 Eigenvalues --- 0.44229 0.44229 0.44516 0.44516 0.44675 Eigenvalues --- 0.46341 0.46341 0.46341 0.47752 0.47752 Eigenvalues --- 0.47775 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-4.99336955D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.93609 0.06391 Iteration 1 RMS(Cart)= 0.00156566 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 5.88D-11 for atom 20. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73912 0.00004 0.00000 0.00010 0.00011 2.73923 R2 2.73912 0.00004 0.00000 0.00010 0.00011 2.73923 R3 2.73912 0.00004 0.00000 0.00010 0.00011 2.73923 R4 2.68420 -0.00001 0.00002 -0.00012 -0.00010 2.68410 R5 2.68420 -0.00001 0.00002 -0.00012 -0.00010 2.68410 R6 2.62205 -0.00000 -0.00000 0.00000 0.00000 2.62205 R7 2.04931 -0.00000 0.00000 -0.00002 -0.00001 2.04929 R8 2.64577 0.00001 -0.00002 0.00014 0.00011 2.64589 R9 2.05106 -0.00000 0.00001 -0.00004 -0.00003 2.05103 R10 2.64577 0.00001 -0.00002 0.00014 0.00011 2.64589 R11 2.05238 -0.00001 -0.00000 -0.00001 -0.00001 2.05237 R12 2.62205 -0.00000 -0.00000 0.00000 0.00000 2.62205 R13 2.05106 -0.00000 0.00001 -0.00004 -0.00003 2.05103 R14 2.04931 -0.00000 0.00000 -0.00002 -0.00001 2.04929 R15 2.68420 -0.00001 0.00002 -0.00012 -0.00010 2.68410 R16 2.68420 -0.00001 0.00002 -0.00012 -0.00010 2.68410 R17 2.62205 -0.00000 -0.00000 0.00000 0.00000 2.62205 R18 2.04931 -0.00000 0.00000 -0.00002 -0.00001 2.04929 R19 2.64577 0.00001 -0.00002 0.00014 0.00011 2.64589 R20 2.05106 -0.00000 0.00001 -0.00004 -0.00003 2.05103 R21 2.64577 0.00001 -0.00002 0.00014 0.00011 2.64589 R22 2.05238 -0.00001 -0.00000 -0.00001 -0.00001 2.05237 R23 2.62205 -0.00000 -0.00000 0.00000 0.00000 2.62205 R24 2.05106 -0.00000 0.00001 -0.00004 -0.00003 2.05103 R25 2.04931 -0.00000 0.00000 -0.00002 -0.00001 2.04929 R26 2.68420 -0.00001 0.00002 -0.00012 -0.00010 2.68410 R27 2.68420 -0.00001 0.00002 -0.00012 -0.00010 2.68410 R28 2.62205 -0.00000 -0.00000 0.00000 0.00000 2.62205 R29 2.04931 -0.00000 0.00000 -0.00002 -0.00001 2.04929 R30 2.64577 0.00001 -0.00002 0.00014 0.00011 2.64589 R31 2.05106 -0.00000 0.00001 -0.00004 -0.00003 2.05103 R32 2.64577 0.00001 -0.00002 0.00014 0.00011 2.64589 R33 2.05238 -0.00001 -0.00000 -0.00001 -0.00001 2.05237 R34 2.62205 -0.00000 -0.00000 0.00000 0.00000 2.62205 R35 2.05106 -0.00000 0.00001 -0.00004 -0.00003 2.05103 R36 2.04931 -0.00000 0.00000 -0.00002 -0.00001 2.04929 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 -0.00000 0.00000 -0.00000 0.00000 2.09440 A4 2.10741 0.00000 0.00001 -0.00001 -0.00000 2.10741 A5 2.10741 0.00000 0.00001 -0.00001 -0.00000 2.10741 A6 2.06837 -0.00001 -0.00001 0.00002 0.00001 2.06837 A7 2.10318 0.00001 -0.00000 0.00005 0.00005 2.10324 A8 2.08527 0.00002 -0.00003 0.00025 0.00023 2.08549 A9 2.09313 -0.00003 0.00003 -0.00032 -0.00028 2.09285 A10 2.09474 -0.00000 0.00000 -0.00003 -0.00002 2.09472 A11 2.09201 0.00002 -0.00004 0.00031 0.00028 2.09229 A12 2.09641 -0.00002 0.00003 -0.00028 -0.00025 2.09616 A13 2.10171 -0.00001 0.00001 -0.00007 -0.00006 2.10166 A14 2.09074 0.00000 -0.00000 0.00003 0.00003 2.09076 A15 2.09074 0.00000 -0.00000 0.00003 0.00003 2.09076 A16 2.09474 -0.00000 0.00000 -0.00003 -0.00002 2.09472 A17 2.09641 -0.00002 0.00003 -0.00028 -0.00025 2.09616 A18 2.09201 0.00002 -0.00004 0.00031 0.00028 2.09229 A19 2.10318 0.00001 -0.00000 0.00005 0.00005 2.10324 A20 2.08527 0.00002 -0.00003 0.00025 0.00023 2.08549 A21 2.09313 -0.00003 0.00003 -0.00032 -0.00028 2.09285 A22 2.10741 0.00000 0.00001 -0.00001 -0.00000 2.10741 A23 2.10741 0.00000 0.00001 -0.00001 -0.00000 2.10741 A24 2.06837 -0.00001 -0.00001 0.00002 0.00001 2.06837 A25 2.10318 0.00001 -0.00000 0.00005 0.00005 2.10324 A26 2.08527 0.00002 -0.00003 0.00025 0.00023 2.08549 A27 2.09313 -0.00003 0.00003 -0.00032 -0.00028 2.09285 A28 2.09474 -0.00000 0.00000 -0.00003 -0.00002 2.09472 A29 2.09201 0.00002 -0.00004 0.00031 0.00028 2.09229 A30 2.09641 -0.00002 0.00003 -0.00028 -0.00025 2.09616 A31 2.10171 -0.00001 0.00001 -0.00007 -0.00006 2.10166 A32 2.09074 0.00000 -0.00000 0.00003 0.00003 2.09076 A33 2.09074 0.00000 -0.00000 0.00003 0.00003 2.09076 A34 2.09474 -0.00000 0.00000 -0.00003 -0.00002 2.09472 A35 2.09641 -0.00002 0.00003 -0.00028 -0.00025 2.09616 A36 2.09201 0.00002 -0.00004 0.00031 0.00028 2.09229 A37 2.10318 0.00001 -0.00000 0.00005 0.00005 2.10324 A38 2.08527 0.00002 -0.00003 0.00025 0.00023 2.08549 A39 2.09313 -0.00003 0.00003 -0.00032 -0.00028 2.09285 A40 2.10741 0.00000 0.00001 -0.00001 -0.00000 2.10741 A41 2.10741 0.00000 0.00001 -0.00001 -0.00000 2.10741 A42 2.06837 -0.00001 -0.00001 0.00002 0.00001 2.06837 A43 2.10318 0.00001 -0.00000 0.00005 0.00005 2.10324 A44 2.08527 0.00002 -0.00003 0.00025 0.00023 2.08549 A45 2.09313 -0.00003 0.00003 -0.00032 -0.00028 2.09285 A46 2.09474 -0.00000 0.00000 -0.00003 -0.00002 2.09472 A47 2.09201 0.00002 -0.00004 0.00031 0.00028 2.09229 A48 2.09641 -0.00002 0.00003 -0.00028 -0.00025 2.09616 A49 2.10171 -0.00001 0.00001 -0.00007 -0.00006 2.10166 A50 2.09074 0.00000 -0.00000 0.00003 0.00003 2.09076 A51 2.09074 0.00000 -0.00000 0.00003 0.00003 2.09076 A52 2.09474 -0.00000 0.00000 -0.00003 -0.00002 2.09472 A53 2.09641 -0.00002 0.00003 -0.00028 -0.00025 2.09616 A54 2.09201 0.00002 -0.00004 0.00031 0.00028 2.09229 A55 2.10318 0.00001 -0.00000 0.00005 0.00005 2.10324 A56 2.08527 0.00002 -0.00003 0.00025 0.00023 2.08549 A57 2.09313 -0.00003 0.00003 -0.00032 -0.00028 2.09285 D1 -2.55729 0.00002 0.00004 0.00126 0.00130 -2.55599 D2 0.58430 0.00002 0.00004 0.00126 0.00130 0.58560 D3 0.58430 0.00002 0.00004 0.00126 0.00130 0.58560 D4 -2.55729 0.00002 0.00004 0.00126 0.00130 -2.55599 D5 0.58430 0.00002 0.00004 0.00126 0.00130 0.58560 D6 -2.55729 0.00002 0.00004 0.00126 0.00130 -2.55599 D7 -2.55729 0.00002 0.00004 0.00126 0.00130 -2.55599 D8 0.58430 0.00002 0.00004 0.00126 0.00130 0.58560 D9 -2.55729 0.00002 0.00004 0.00126 0.00130 -2.55599 D10 0.58430 0.00002 0.00004 0.00126 0.00130 0.58560 D11 0.58430 0.00002 0.00004 0.00126 0.00130 0.58560 D12 -2.55729 0.00002 0.00004 0.00126 0.00130 -2.55599 D13 3.12853 0.00000 0.00002 0.00007 0.00009 3.12863 D14 0.04773 0.00000 -0.00004 0.00027 0.00023 0.04796 D15 -0.01306 0.00000 0.00002 0.00007 0.00009 -0.01297 D16 -3.09386 0.00000 -0.00004 0.00027 0.00023 -3.09363 D17 3.12853 0.00000 0.00002 0.00007 0.00009 3.12863 D18 0.04773 0.00000 -0.00004 0.00027 0.00023 0.04796 D19 -0.01306 0.00000 0.00002 0.00007 0.00009 -0.01297 D20 -3.09386 0.00000 -0.00004 0.00027 0.00023 -3.09363 D21 0.02601 -0.00001 -0.00004 -0.00015 -0.00019 0.02582 D22 -3.10857 -0.00000 0.00001 -0.00020 -0.00019 -3.10876 D23 3.10654 -0.00000 0.00002 -0.00033 -0.00031 3.10623 D24 -0.02804 -0.00000 0.00007 -0.00038 -0.00031 -0.02836 D25 -0.01306 0.00000 0.00002 0.00008 0.00010 -0.01296 D26 3.12854 0.00000 0.00002 0.00008 0.00010 3.12863 D27 3.12151 0.00000 -0.00003 0.00013 0.00010 3.12161 D28 -0.02008 0.00000 -0.00003 0.00013 0.00010 -0.01998 D29 -0.01306 0.00000 0.00002 0.00008 0.00010 -0.01296 D30 3.12151 0.00000 -0.00003 0.00013 0.00010 3.12161 D31 3.12854 0.00000 0.00002 0.00008 0.00010 3.12863 D32 -0.02008 0.00000 -0.00003 0.00013 0.00010 -0.01998 D33 0.02601 -0.00001 -0.00004 -0.00015 -0.00019 0.02582 D34 3.10654 -0.00000 0.00002 -0.00033 -0.00031 3.10623 D35 -3.10857 -0.00000 0.00001 -0.00020 -0.00019 -3.10876 D36 -0.02804 -0.00000 0.00007 -0.00038 -0.00031 -0.02836 D37 3.12853 0.00000 0.00002 0.00007 0.00009 3.12863 D38 0.04773 0.00000 -0.00004 0.00027 0.00023 0.04796 D39 -0.01306 0.00000 0.00002 0.00007 0.00009 -0.01297 D40 -3.09386 0.00000 -0.00004 0.00027 0.00023 -3.09363 D41 3.12853 0.00000 0.00002 0.00007 0.00009 3.12863 D42 0.04773 0.00000 -0.00004 0.00027 0.00023 0.04796 D43 -0.01306 0.00000 0.00002 0.00007 0.00009 -0.01297 D44 -3.09386 0.00000 -0.00004 0.00027 0.00023 -3.09363 D45 0.02601 -0.00001 -0.00004 -0.00015 -0.00019 0.02582 D46 -3.10857 -0.00000 0.00001 -0.00020 -0.00019 -3.10876 D47 3.10654 -0.00000 0.00002 -0.00033 -0.00031 3.10623 D48 -0.02804 -0.00000 0.00007 -0.00038 -0.00031 -0.02836 D49 -0.01306 0.00000 0.00002 0.00008 0.00010 -0.01296 D50 3.12854 0.00000 0.00002 0.00008 0.00010 3.12863 D51 3.12151 0.00000 -0.00003 0.00013 0.00010 3.12161 D52 -0.02008 0.00000 -0.00003 0.00013 0.00010 -0.01998 D53 -0.01306 0.00000 0.00002 0.00008 0.00010 -0.01296 D54 3.12151 0.00000 -0.00003 0.00013 0.00010 3.12161 D55 3.12854 0.00000 0.00002 0.00008 0.00010 3.12863 D56 -0.02008 0.00000 -0.00003 0.00013 0.00010 -0.01998 D57 0.02601 -0.00001 -0.00004 -0.00015 -0.00019 0.02582 D58 3.10654 -0.00000 0.00002 -0.00033 -0.00031 3.10623 D59 -3.10857 -0.00000 0.00001 -0.00020 -0.00019 -3.10876 D60 -0.02804 -0.00000 0.00007 -0.00038 -0.00031 -0.02836 D61 3.12853 0.00000 0.00002 0.00007 0.00009 3.12863 D62 0.04773 0.00000 -0.00004 0.00027 0.00023 0.04796 D63 -0.01306 0.00000 0.00002 0.00007 0.00009 -0.01297 D64 -3.09386 0.00000 -0.00004 0.00027 0.00023 -3.09363 D65 3.12853 0.00000 0.00002 0.00007 0.00009 3.12863 D66 0.04773 0.00000 -0.00004 0.00027 0.00023 0.04796 D67 -0.01306 0.00000 0.00002 0.00007 0.00009 -0.01297 D68 -3.09386 0.00000 -0.00004 0.00027 0.00023 -3.09363 D69 0.02601 -0.00001 -0.00004 -0.00015 -0.00019 0.02582 D70 -3.10857 -0.00000 0.00001 -0.00020 -0.00019 -3.10876 D71 3.10654 -0.00000 0.00002 -0.00033 -0.00031 3.10623 D72 -0.02804 -0.00000 0.00007 -0.00038 -0.00031 -0.02836 D73 -0.01306 0.00000 0.00002 0.00008 0.00010 -0.01296 D74 3.12854 0.00000 0.00002 0.00008 0.00010 3.12863 D75 3.12151 0.00000 -0.00003 0.00013 0.00010 3.12161 D76 -0.02008 0.00000 -0.00003 0.00013 0.00010 -0.01998 D77 -0.01306 0.00000 0.00002 0.00008 0.00010 -0.01296 D78 3.12151 0.00000 -0.00003 0.00013 0.00010 3.12161 D79 3.12854 0.00000 0.00002 0.00008 0.00010 3.12863 D80 -0.02008 0.00000 -0.00003 0.00013 0.00010 -0.01998 D81 0.02601 -0.00001 -0.00004 -0.00015 -0.00019 0.02582 D82 3.10654 -0.00000 0.00002 -0.00033 -0.00031 3.10623 D83 -3.10857 -0.00000 0.00001 -0.00020 -0.00019 -3.10876 D84 -0.02804 -0.00000 0.00007 -0.00038 -0.00031 -0.02836 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.005713 0.001800 NO RMS Displacement 0.001566 0.001200 NO Predicted change in Energy=-2.496715D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.449536 3 6 0 1.220726 0.000890 2.175662 4 6 0 1.214982 0.016385 3.563094 5 6 0 0.000000 0.000000 4.258758 6 6 0 -1.214982 -0.016385 3.563094 7 6 0 -1.220726 -0.000890 2.175662 8 1 0 -2.161510 -0.046835 1.638238 9 1 0 -2.153483 -0.047806 4.107366 10 1 0 0.000000 0.000000 5.344827 11 1 0 2.153483 0.047806 4.107366 12 1 0 2.161510 0.046835 1.638238 13 6 0 -1.046678 0.693059 -0.724768 14 6 0 -1.622622 1.883615 -0.206797 15 6 0 -2.613513 2.551425 -0.912069 16 6 0 -3.075156 2.036217 -2.129379 17 6 0 -2.532152 0.855781 -2.651025 18 6 0 -1.519373 0.196859 -1.968865 19 1 0 -1.122776 -0.734633 -2.357505 20 1 0 -2.906693 0.450933 -3.585808 21 1 0 -3.859383 2.555493 -2.672413 22 1 0 -3.024985 3.476733 -0.521558 23 1 0 -1.243096 2.301197 0.719267 24 6 0 1.046678 -0.693059 -0.724768 25 6 0 1.519373 -0.196859 -1.968865 26 6 0 2.532152 -0.855781 -2.651025 27 6 0 3.075156 -2.036217 -2.129379 28 6 0 2.613513 -2.551425 -0.912069 29 6 0 1.622622 -1.883615 -0.206797 30 1 0 1.243096 -2.301197 0.719267 31 1 0 3.024985 -3.476733 -0.521558 32 1 0 3.859383 -2.555493 -2.672413 33 1 0 2.906693 -0.450933 -3.585808 34 1 0 1.122776 0.734633 -2.357505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449536 0.000000 3 C 2.494730 1.420363 0.000000 4 C 3.764584 2.437946 1.387531 0.000000 5 C 4.258758 2.809223 2.414428 1.400142 0.000000 6 C 3.764584 2.437946 2.803202 2.430185 1.400142 7 C 2.494730 1.420363 2.441452 2.803202 2.414428 8 H 2.712589 2.170236 3.424999 3.887128 3.397270 9 H 4.637912 3.421087 3.888333 3.412756 2.159327 10 H 5.344827 3.895291 3.396142 2.156623 1.086069 11 H 4.637912 3.421087 2.145628 1.085358 2.159327 12 H 2.712589 2.170236 1.084440 2.145207 3.397270 13 C 1.449536 2.510670 3.746026 4.894768 5.139202 14 C 2.494730 2.987365 4.159975 5.074507 5.110978 15 C 3.764584 4.349413 5.544429 6.411777 6.330693 16 C 4.258758 5.139202 6.413309 7.408729 7.376386 17 C 3.764584 4.894768 6.173478 7.304853 7.408729 18 C 2.494730 3.746026 4.972287 6.173478 6.413309 19 H 2.712589 4.036567 5.155831 6.409574 6.750945 20 H 4.637912 5.831543 7.101596 8.263404 8.377913 21 H 5.344827 6.198052 7.472438 8.430765 8.334658 22 H 4.637912 5.012326 6.114126 6.829034 6.640002 23 H 2.712589 2.715527 3.671909 4.398848 4.400999 24 C 1.449536 2.510670 2.987365 4.349413 5.139202 25 C 2.494730 3.746026 4.159975 5.544429 6.413309 26 C 3.764584 4.894768 5.074507 6.411777 7.408729 27 C 4.258758 5.139202 5.110978 6.330693 7.376386 28 C 3.764584 4.349413 4.241256 5.345711 6.330693 29 C 2.494730 2.987365 3.064146 4.241256 5.110978 30 H 2.712589 2.715527 2.724186 3.668696 4.400999 31 H 4.637912 5.012326 4.756491 5.671187 6.640002 32 H 5.344827 6.198052 6.082881 7.244927 8.334658 33 H 4.637912 5.831543 6.020064 7.361187 8.377913 34 H 2.712589 4.036567 4.593209 5.964719 6.750945 6 7 8 9 10 6 C 0.000000 7 C 1.387531 0.000000 8 H 2.145207 1.084440 0.000000 9 H 1.085358 2.145628 2.469141 0.000000 10 H 2.156623 3.396142 4.291051 2.484166 0.000000 11 H 3.412756 3.888333 4.972395 4.308026 2.484166 12 H 3.887128 3.424999 4.324034 4.972395 4.291051 13 C 4.349413 2.987365 2.715527 5.012326 6.198052 14 C 4.241256 3.064146 2.724186 4.756491 6.082881 15 C 5.345711 4.241256 3.668696 5.671187 7.244927 16 C 6.330693 5.110978 4.400999 6.640002 8.334658 17 C 6.411777 5.074507 4.398848 6.829034 8.430765 18 C 5.544429 4.159975 3.671909 6.114126 7.472438 19 H 5.964719 4.593209 4.185451 6.582450 7.818327 20 H 7.361187 6.020064 5.300352 7.746031 9.402577 21 H 7.244927 6.082881 5.313812 7.460072 9.257512 22 H 5.671187 4.756491 4.222065 5.882927 7.460072 23 H 3.668696 2.724186 2.683514 4.222065 5.313812 24 C 4.894768 3.746026 4.036567 5.831543 6.198052 25 C 6.173478 4.972287 5.155831 7.101596 7.472438 26 C 7.304853 6.173478 6.409574 8.263404 8.430765 27 C 7.408729 6.413309 6.750945 8.377913 8.334658 28 C 6.411777 5.544429 5.964719 7.361187 7.244927 29 C 5.074507 4.159975 4.593209 6.020064 6.082881 30 H 4.398848 3.671909 4.185451 5.300352 5.313812 31 H 6.829034 6.114126 6.582450 7.746031 7.460072 32 H 8.430765 7.472438 7.818327 9.402577 9.257512 33 H 8.263404 7.101596 7.289763 9.216986 9.402577 34 H 6.409574 5.155831 5.230983 7.289763 7.818327 11 12 13 14 15 11 H 0.000000 12 H 2.469141 0.000000 13 C 5.831543 4.036567 0.000000 14 C 6.020064 4.593209 1.420363 0.000000 15 C 7.361187 5.964719 2.437946 1.387531 0.000000 16 C 8.377913 6.750945 2.809223 2.414428 1.400142 17 C 8.263404 6.409574 2.437946 2.803202 2.430185 18 C 7.101596 5.155831 1.420363 2.441452 2.803202 19 H 7.289763 5.230983 2.170236 3.424999 3.887128 20 H 9.216986 7.289763 3.421087 3.888333 3.412756 21 H 9.402577 7.818327 3.895291 3.396142 2.156623 22 H 7.746031 6.582450 3.421087 2.145628 1.085358 23 H 5.300352 4.185451 2.170236 1.084440 2.145207 24 C 5.012326 2.715527 2.510670 3.746026 4.894768 25 C 6.114126 3.671909 2.987365 4.159975 5.074507 26 C 6.829034 4.398848 4.349413 5.544429 6.411777 27 C 6.640002 4.400999 5.139202 6.413309 7.408729 28 C 5.671187 3.668696 4.894768 6.173478 7.304853 29 C 4.756491 2.724186 3.746026 4.972287 6.173478 30 H 4.222065 2.683514 4.036567 5.155831 6.409574 31 H 5.882927 4.222065 5.831543 7.101596 8.263404 32 H 7.460072 5.313812 6.198052 7.472438 8.430765 33 H 7.746031 5.300352 5.012326 6.114126 6.829034 34 H 6.582450 4.185451 2.715527 3.671909 4.398848 16 17 18 19 20 16 C 0.000000 17 C 1.400142 0.000000 18 C 2.414428 1.387531 0.000000 19 H 3.397270 2.145207 1.084440 0.000000 20 H 2.159327 1.085358 2.145628 2.469141 0.000000 21 H 1.086069 2.156623 3.396142 4.291051 2.484166 22 H 2.159327 3.412756 3.888333 4.972395 4.308026 23 H 3.397270 3.887128 3.424999 4.324034 4.972395 24 C 5.139202 4.349413 2.987365 2.715527 5.012326 25 C 5.110978 4.241256 3.064146 2.724186 4.756491 26 C 6.330693 5.345711 4.241256 3.668696 5.671187 27 C 7.376386 6.330693 5.110978 4.400999 6.640002 28 C 7.408729 6.411777 5.074507 4.398848 6.829034 29 C 6.413309 5.544429 4.159975 3.671909 6.114126 30 H 6.750945 5.964719 4.593209 4.185451 6.582450 31 H 8.377913 7.361187 6.020064 5.300352 7.746031 32 H 8.334658 7.244927 6.082881 5.313812 7.460072 33 H 6.640002 5.671187 4.756491 4.222065 5.882927 34 H 4.400999 3.668696 2.724186 2.683514 4.222065 21 22 23 24 25 21 H 0.000000 22 H 2.484166 0.000000 23 H 4.291051 2.469141 0.000000 24 C 6.198052 5.831543 4.036567 0.000000 25 C 6.082881 6.020064 4.593209 1.420363 0.000000 26 C 7.244927 7.361187 5.964719 2.437946 1.387531 27 C 8.334658 8.377913 6.750945 2.809223 2.414428 28 C 8.430765 8.263404 6.409574 2.437946 2.803202 29 C 7.472438 7.101596 5.155831 1.420363 2.441452 30 H 7.818327 7.289763 5.230983 2.170236 3.424999 31 H 9.402577 9.216986 7.289763 3.421087 3.888333 32 H 9.257512 9.402577 7.818327 3.895291 3.396142 33 H 7.460072 7.746031 6.582450 3.421087 2.145628 34 H 5.313812 5.300352 4.185451 2.170236 1.084440 26 27 28 29 30 26 C 0.000000 27 C 1.400142 0.000000 28 C 2.430185 1.400142 0.000000 29 C 2.803202 2.414428 1.387531 0.000000 30 H 3.887128 3.397270 2.145207 1.084440 0.000000 31 H 3.412756 2.159327 1.085358 2.145628 2.469141 32 H 2.156623 1.086069 2.156623 3.396142 4.291051 33 H 1.085358 2.159327 3.412756 3.888333 4.972395 34 H 2.145207 3.397270 3.887128 3.424999 4.324034 31 32 33 34 31 H 0.000000 32 H 2.484166 0.000000 33 H 4.308026 2.484166 0.000000 34 H 4.972395 4.291051 2.469141 0.000000 Stoichiometry C19H15(1+) Framework group D3[O(C),3C2(.CCH),X(C12H12)] Deg. of freedom 15 Full point group D3 NOp 6 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 -0.000000 1.449536 0.000000 3 6 0 -1.017330 2.175662 0.674694 4 6 0 -1.003986 3.563094 0.684442 5 6 0 -0.000000 4.258758 0.000000 6 6 0 1.003986 3.563094 -0.684442 7 6 0 1.017330 2.175662 -0.674694 8 1 0 1.776375 1.638238 -1.232400 9 1 0 1.769146 4.107366 -1.228778 10 1 0 -0.000000 5.344827 0.000000 11 1 0 -1.769146 4.107366 1.228778 12 1 0 -1.776375 1.638238 1.232400 13 6 0 1.255335 -0.724768 0.000000 14 6 0 2.392843 -0.206797 0.674694 15 6 0 3.587723 -0.912069 0.684442 16 6 0 3.688193 -2.129379 0.000000 17 6 0 2.583737 -2.651025 -0.684442 18 6 0 1.375513 -1.968865 -0.674694 19 1 0 0.530568 -2.357505 -1.232400 20 1 0 2.672510 -3.585808 -1.228778 21 1 0 4.628756 -2.672413 0.000000 22 1 0 4.441656 -0.521558 1.228778 23 1 0 2.306943 0.719267 1.232400 24 6 0 -1.255335 -0.724768 -0.000000 25 6 0 -1.375513 -1.968865 0.674694 26 6 0 -2.583737 -2.651025 0.684442 27 6 0 -3.688193 -2.129379 -0.000000 28 6 0 -3.587723 -0.912069 -0.684442 29 6 0 -2.392843 -0.206797 -0.674694 30 1 0 -2.306943 0.719267 -1.232400 31 1 0 -4.441656 -0.521558 -1.228778 32 1 0 -4.628756 -2.672413 -0.000000 33 1 0 -2.672510 -3.585808 1.228778 34 1 0 -0.530568 -2.357505 1.232400 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3974940 0.3974940 0.2129536 Standard basis: 6-31G(d) (6D, 7F) There are 163 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted cartesian basis functions of B symmetry. There are 163 symmetry adapted basis functions of A symmetry. There are 152 symmetry adapted basis functions of B symmetry. 315 basis functions, 592 primitive gaussians, 315 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1262.4956083549 Hartrees. NAtoms= 34 NActive= 34 NUniq= 8 SFac= 4.00D+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= 315 RedAO= T EigKep= 4.61D-04 NBF= 163 152 NBsUse= 315 1.00D-06 EigRej= -1.00D+00 NBFU= 163 152 Initial guess from the checkpoint file: "/scratch/webmo-13362/473907/Gau-12459.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 (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A2) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (A2) (A1) (E) (E) (E) (E) Virtual (A2) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (E) (E) (A2) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A2) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A2) (A1) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (A2) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (A1) (A2) (E) (E) (A2) (E) (E) (E) (E) (A2) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (A2) (E) (E) (E) (E) (E) (E) (A1) (A2) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) 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) = -732.825097823 A.U. after 7 cycles NFock= 7 Conv=0.58D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.000000000 -0.000000000 2 6 -0.000000000 -0.000000000 -0.000015537 3 6 0.000028902 -0.000009927 0.000007793 4 6 -0.000049862 -0.000006705 0.000023325 5 6 -0.000000000 0.000000000 -0.000041939 6 6 0.000049862 0.000006705 0.000023325 7 6 -0.000028902 0.000009927 0.000007793 8 1 -0.000004518 0.000021574 -0.000024030 9 1 -0.000013784 -0.000004851 -0.000006788 10 1 -0.000000000 0.000000000 -0.000002670 11 1 0.000013784 0.000004851 -0.000006788 12 1 0.000004518 -0.000021574 -0.000024030 13 6 0.000011219 -0.000007428 0.000007768 14 6 -0.000013719 0.000018294 0.000021719 15 6 -0.000019339 -0.000026917 -0.000044461 16 6 0.000030284 -0.000020052 0.000020970 17 6 -0.000014346 0.000049221 0.000021136 18 6 0.000002464 -0.000010842 -0.000029512 19 1 0.000032441 -0.000002899 -0.000001563 20 1 0.000002142 -0.000015396 -0.000004240 21 1 0.000001928 -0.000001276 0.000001335 22 1 0.000007661 0.000008905 0.000011028 23 1 0.000002261 -0.000020080 0.000025593 24 6 -0.000011219 0.000007428 0.000007768 25 6 -0.000002464 0.000010842 -0.000029512 26 6 0.000014346 -0.000049221 0.000021136 27 6 -0.000030284 0.000020052 0.000020970 28 6 0.000019339 0.000026917 -0.000044461 29 6 0.000013719 -0.000018294 0.000021719 30 1 -0.000002261 0.000020080 0.000025593 31 1 -0.000007661 -0.000008905 0.000011028 32 1 -0.000001928 0.000001276 0.000001335 33 1 -0.000002142 0.000015396 -0.000004240 34 1 -0.000032441 0.000002899 -0.000001563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049862 RMS 0.000019397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059546 RMS 0.000019688 Search for a local minimum. Step number 3 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 2.72D-07 DEPred=-2.50D-07 R=-1.09D+00 Trust test=-1.09D+00 RLast= 4.97D-03 DXMaxT set to 1.50D-01 ITU= -1 1 0 Eigenvalues --- 0.01434 0.01434 0.01434 0.01713 0.01713 Eigenvalues --- 0.01713 0.01869 0.01869 0.01869 0.01882 Eigenvalues --- 0.02014 0.02014 0.02051 0.02051 0.02051 Eigenvalues --- 0.02065 0.02090 0.02090 0.02090 0.02127 Eigenvalues --- 0.02127 0.02140 0.02140 0.02140 0.02178 Eigenvalues --- 0.02178 0.02188 0.02188 0.02188 0.02304 Eigenvalues --- 0.04294 0.09974 0.15969 0.15969 0.15974 Eigenvalues --- 0.15974 0.15974 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16023 0.21998 0.21998 0.22000 0.22002 Eigenvalues --- 0.22002 0.22002 0.23461 0.23461 0.24609 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.35044 0.35271 0.35271 0.35330 0.35346 Eigenvalues --- 0.35346 0.35346 0.35346 0.35346 0.35460 Eigenvalues --- 0.35460 0.35460 0.35460 0.35460 0.35593 Eigenvalues --- 0.36292 0.38312 0.38312 0.39818 0.39818 Eigenvalues --- 0.40223 0.40891 0.40891 0.40891 0.44229 Eigenvalues --- 0.44229 0.44229 0.44500 0.44516 0.44516 Eigenvalues --- 0.46341 0.46341 0.46341 0.47752 0.47752 Eigenvalues --- 0.47792 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-7.61677736D-07. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.43444 0.32032 0.24524 Iteration 1 RMS(Cart)= 0.00153774 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 4.30D-11 for atom 32. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73923 -0.00006 -0.00006 0.00003 -0.00002 2.73920 R2 2.73923 -0.00006 -0.00006 0.00003 -0.00002 2.73920 R3 2.73923 -0.00006 -0.00006 0.00003 -0.00002 2.73920 R4 2.68410 -0.00000 0.00013 -0.00017 -0.00004 2.68406 R5 2.68410 -0.00000 0.00013 -0.00017 -0.00004 2.68406 R6 2.62205 -0.00001 -0.00001 0.00000 -0.00001 2.62205 R7 2.04929 0.00001 0.00002 -0.00000 0.00002 2.04931 R8 2.64589 -0.00002 -0.00015 0.00017 0.00002 2.64590 R9 2.05103 0.00001 0.00004 -0.00004 0.00000 2.05103 R10 2.64589 -0.00002 -0.00015 0.00017 0.00002 2.64590 R11 2.05237 -0.00000 0.00000 -0.00001 -0.00001 2.05236 R12 2.62205 -0.00001 -0.00001 0.00000 -0.00001 2.62205 R13 2.05103 0.00001 0.00004 -0.00004 0.00000 2.05103 R14 2.04929 0.00001 0.00002 -0.00000 0.00002 2.04931 R15 2.68410 -0.00000 0.00013 -0.00017 -0.00004 2.68406 R16 2.68410 -0.00000 0.00013 -0.00017 -0.00004 2.68406 R17 2.62205 -0.00001 -0.00001 0.00000 -0.00001 2.62205 R18 2.04929 0.00001 0.00002 -0.00000 0.00002 2.04931 R19 2.64589 -0.00002 -0.00015 0.00017 0.00002 2.64590 R20 2.05103 0.00001 0.00004 -0.00004 0.00000 2.05103 R21 2.64589 -0.00002 -0.00015 0.00017 0.00002 2.64590 R22 2.05237 -0.00000 0.00000 -0.00001 -0.00001 2.05236 R23 2.62205 -0.00001 -0.00001 0.00000 -0.00001 2.62205 R24 2.05103 0.00001 0.00004 -0.00004 0.00000 2.05103 R25 2.04929 0.00001 0.00002 -0.00000 0.00002 2.04931 R26 2.68410 -0.00000 0.00013 -0.00017 -0.00004 2.68406 R27 2.68410 -0.00000 0.00013 -0.00017 -0.00004 2.68406 R28 2.62205 -0.00001 -0.00001 0.00000 -0.00001 2.62205 R29 2.04929 0.00001 0.00002 -0.00000 0.00002 2.04931 R30 2.64589 -0.00002 -0.00015 0.00017 0.00002 2.64590 R31 2.05103 0.00001 0.00004 -0.00004 0.00000 2.05103 R32 2.64589 -0.00002 -0.00015 0.00017 0.00002 2.64590 R33 2.05237 -0.00000 0.00000 -0.00001 -0.00001 2.05236 R34 2.62205 -0.00001 -0.00001 0.00000 -0.00001 2.62205 R35 2.05103 0.00001 0.00004 -0.00004 0.00000 2.05103 R36 2.04929 0.00001 0.00002 -0.00000 0.00002 2.04931 A1 2.09440 -0.00000 -0.00000 -0.00000 0.00000 2.09440 A2 2.09440 0.00000 -0.00000 0.00000 0.00000 2.09440 A3 2.09440 -0.00000 -0.00000 -0.00000 0.00000 2.09440 A4 2.10741 -0.00002 0.00003 -0.00006 -0.00003 2.10738 A5 2.10741 -0.00002 0.00003 -0.00006 -0.00003 2.10738 A6 2.06837 0.00003 -0.00005 0.00011 0.00006 2.06843 A7 2.10324 -0.00002 -0.00004 0.00001 -0.00002 2.10321 A8 2.08549 -0.00001 -0.00023 0.00029 0.00006 2.08555 A9 2.09285 0.00003 0.00028 -0.00031 -0.00003 2.09282 A10 2.09472 0.00000 0.00003 -0.00004 -0.00001 2.09471 A11 2.09229 -0.00001 -0.00029 0.00036 0.00007 2.09236 A12 2.09616 0.00001 0.00026 -0.00032 -0.00006 2.09610 A13 2.10166 0.00002 0.00006 -0.00005 0.00001 2.10167 A14 2.09076 -0.00001 -0.00003 0.00003 -0.00001 2.09076 A15 2.09076 -0.00001 -0.00003 0.00003 -0.00001 2.09076 A16 2.09472 0.00000 0.00003 -0.00004 -0.00001 2.09471 A17 2.09616 0.00001 0.00026 -0.00032 -0.00006 2.09610 A18 2.09229 -0.00001 -0.00029 0.00036 0.00007 2.09236 A19 2.10324 -0.00002 -0.00004 0.00001 -0.00002 2.10321 A20 2.08549 -0.00001 -0.00023 0.00029 0.00006 2.08555 A21 2.09285 0.00003 0.00028 -0.00031 -0.00003 2.09282 A22 2.10741 -0.00002 0.00003 -0.00006 -0.00003 2.10738 A23 2.10741 -0.00002 0.00003 -0.00006 -0.00003 2.10738 A24 2.06837 0.00003 -0.00005 0.00011 0.00006 2.06843 A25 2.10324 -0.00002 -0.00004 0.00001 -0.00002 2.10321 A26 2.08549 -0.00001 -0.00023 0.00029 0.00006 2.08555 A27 2.09285 0.00003 0.00028 -0.00031 -0.00003 2.09282 A28 2.09472 0.00000 0.00003 -0.00004 -0.00001 2.09471 A29 2.09229 -0.00001 -0.00029 0.00036 0.00007 2.09236 A30 2.09616 0.00001 0.00026 -0.00032 -0.00006 2.09610 A31 2.10166 0.00002 0.00006 -0.00005 0.00001 2.10167 A32 2.09076 -0.00001 -0.00003 0.00003 -0.00001 2.09076 A33 2.09076 -0.00001 -0.00003 0.00003 -0.00001 2.09076 A34 2.09472 0.00000 0.00003 -0.00004 -0.00001 2.09471 A35 2.09616 0.00001 0.00026 -0.00032 -0.00006 2.09610 A36 2.09229 -0.00001 -0.00029 0.00036 0.00007 2.09236 A37 2.10324 -0.00002 -0.00004 0.00001 -0.00002 2.10321 A38 2.08549 -0.00001 -0.00023 0.00029 0.00006 2.08555 A39 2.09285 0.00003 0.00028 -0.00031 -0.00003 2.09282 A40 2.10741 -0.00002 0.00003 -0.00006 -0.00003 2.10738 A41 2.10741 -0.00002 0.00003 -0.00006 -0.00003 2.10738 A42 2.06837 0.00003 -0.00005 0.00011 0.00006 2.06843 A43 2.10324 -0.00002 -0.00004 0.00001 -0.00002 2.10321 A44 2.08549 -0.00001 -0.00023 0.00029 0.00006 2.08555 A45 2.09285 0.00003 0.00028 -0.00031 -0.00003 2.09282 A46 2.09472 0.00000 0.00003 -0.00004 -0.00001 2.09471 A47 2.09229 -0.00001 -0.00029 0.00036 0.00007 2.09236 A48 2.09616 0.00001 0.00026 -0.00032 -0.00006 2.09610 A49 2.10166 0.00002 0.00006 -0.00005 0.00001 2.10167 A50 2.09076 -0.00001 -0.00003 0.00003 -0.00001 2.09076 A51 2.09076 -0.00001 -0.00003 0.00003 -0.00001 2.09076 A52 2.09472 0.00000 0.00003 -0.00004 -0.00001 2.09471 A53 2.09616 0.00001 0.00026 -0.00032 -0.00006 2.09610 A54 2.09229 -0.00001 -0.00029 0.00036 0.00007 2.09236 A55 2.10324 -0.00002 -0.00004 0.00001 -0.00002 2.10321 A56 2.08549 -0.00001 -0.00023 0.00029 0.00006 2.08555 A57 2.09285 0.00003 0.00028 -0.00031 -0.00003 2.09282 D1 -2.55599 -0.00005 -0.00060 -0.00060 -0.00119 -2.55719 D2 0.58560 -0.00005 -0.00060 -0.00060 -0.00119 0.58441 D3 0.58560 -0.00005 -0.00060 -0.00060 -0.00119 0.58441 D4 -2.55599 -0.00005 -0.00060 -0.00060 -0.00119 -2.55719 D5 0.58560 -0.00005 -0.00060 -0.00060 -0.00119 0.58441 D6 -2.55599 -0.00005 -0.00060 -0.00060 -0.00119 -2.55719 D7 -2.55599 -0.00005 -0.00060 -0.00060 -0.00119 -2.55719 D8 0.58560 -0.00005 -0.00060 -0.00060 -0.00119 0.58441 D9 -2.55599 -0.00005 -0.00060 -0.00060 -0.00119 -2.55719 D10 0.58560 -0.00005 -0.00060 -0.00060 -0.00119 0.58441 D11 0.58560 -0.00005 -0.00060 -0.00060 -0.00119 0.58441 D12 -2.55599 -0.00005 -0.00060 -0.00060 -0.00119 -2.55719 D13 3.12863 0.00000 0.00002 0.00005 0.00007 3.12870 D14 0.04796 -0.00001 -0.00027 0.00012 -0.00016 0.04781 D15 -0.01297 0.00000 0.00002 0.00005 0.00007 -0.01290 D16 -3.09363 -0.00001 -0.00027 0.00012 -0.00016 -3.09379 D17 3.12863 0.00000 0.00002 0.00005 0.00007 3.12870 D18 0.04796 -0.00001 -0.00027 0.00012 -0.00016 0.04781 D19 -0.01297 0.00000 0.00002 0.00005 0.00007 -0.01290 D20 -3.09363 -0.00001 -0.00027 0.00012 -0.00016 -3.09379 D21 0.02582 -0.00000 -0.00004 -0.00010 -0.00014 0.02568 D22 -3.10876 -0.00000 0.00015 -0.00026 -0.00011 -3.10887 D23 3.10623 0.00001 0.00024 -0.00015 0.00009 3.10632 D24 -0.02836 0.00001 0.00043 -0.00031 0.00012 -0.02823 D25 -0.01296 0.00000 0.00002 0.00005 0.00007 -0.01289 D26 3.12863 0.00000 0.00002 0.00005 0.00007 3.12870 D27 3.12161 -0.00000 -0.00017 0.00021 0.00004 3.12165 D28 -0.01998 -0.00000 -0.00017 0.00021 0.00004 -0.01994 D29 -0.01296 0.00000 0.00002 0.00005 0.00007 -0.01289 D30 3.12161 -0.00000 -0.00017 0.00021 0.00004 3.12165 D31 3.12863 0.00000 0.00002 0.00005 0.00007 3.12870 D32 -0.01998 -0.00000 -0.00017 0.00021 0.00004 -0.01994 D33 0.02582 -0.00000 -0.00004 -0.00010 -0.00014 0.02568 D34 3.10623 0.00001 0.00024 -0.00015 0.00009 3.10632 D35 -3.10876 -0.00000 0.00015 -0.00026 -0.00011 -3.10887 D36 -0.02836 0.00001 0.00043 -0.00031 0.00012 -0.02823 D37 3.12863 0.00000 0.00002 0.00005 0.00007 3.12870 D38 0.04796 -0.00001 -0.00027 0.00012 -0.00016 0.04781 D39 -0.01297 0.00000 0.00002 0.00005 0.00007 -0.01290 D40 -3.09363 -0.00001 -0.00027 0.00012 -0.00016 -3.09379 D41 3.12863 0.00000 0.00002 0.00005 0.00007 3.12870 D42 0.04796 -0.00001 -0.00027 0.00012 -0.00016 0.04781 D43 -0.01297 0.00000 0.00002 0.00005 0.00007 -0.01290 D44 -3.09363 -0.00001 -0.00027 0.00012 -0.00016 -3.09379 D45 0.02582 -0.00000 -0.00004 -0.00010 -0.00014 0.02568 D46 -3.10876 -0.00000 0.00015 -0.00026 -0.00011 -3.10887 D47 3.10623 0.00001 0.00024 -0.00015 0.00009 3.10632 D48 -0.02836 0.00001 0.00043 -0.00031 0.00012 -0.02823 D49 -0.01296 0.00000 0.00002 0.00005 0.00007 -0.01289 D50 3.12863 0.00000 0.00002 0.00005 0.00007 3.12870 D51 3.12161 -0.00000 -0.00017 0.00021 0.00004 3.12165 D52 -0.01998 -0.00000 -0.00017 0.00021 0.00004 -0.01994 D53 -0.01296 0.00000 0.00002 0.00005 0.00007 -0.01289 D54 3.12161 -0.00000 -0.00017 0.00021 0.00004 3.12165 D55 3.12863 0.00000 0.00002 0.00005 0.00007 3.12870 D56 -0.01998 -0.00000 -0.00017 0.00021 0.00004 -0.01994 D57 0.02582 -0.00000 -0.00004 -0.00010 -0.00014 0.02568 D58 3.10623 0.00001 0.00024 -0.00015 0.00009 3.10632 D59 -3.10876 -0.00000 0.00015 -0.00026 -0.00011 -3.10887 D60 -0.02836 0.00001 0.00043 -0.00031 0.00012 -0.02823 D61 3.12863 0.00000 0.00002 0.00005 0.00007 3.12870 D62 0.04796 -0.00001 -0.00027 0.00012 -0.00016 0.04781 D63 -0.01297 0.00000 0.00002 0.00005 0.00007 -0.01290 D64 -3.09363 -0.00001 -0.00027 0.00012 -0.00016 -3.09379 D65 3.12863 0.00000 0.00002 0.00005 0.00007 3.12870 D66 0.04796 -0.00001 -0.00027 0.00012 -0.00016 0.04781 D67 -0.01297 0.00000 0.00002 0.00005 0.00007 -0.01290 D68 -3.09363 -0.00001 -0.00027 0.00012 -0.00016 -3.09379 D69 0.02582 -0.00000 -0.00004 -0.00010 -0.00014 0.02568 D70 -3.10876 -0.00000 0.00015 -0.00026 -0.00011 -3.10887 D71 3.10623 0.00001 0.00024 -0.00015 0.00009 3.10632 D72 -0.02836 0.00001 0.00043 -0.00031 0.00012 -0.02823 D73 -0.01296 0.00000 0.00002 0.00005 0.00007 -0.01289 D74 3.12863 0.00000 0.00002 0.00005 0.00007 3.12870 D75 3.12161 -0.00000 -0.00017 0.00021 0.00004 3.12165 D76 -0.01998 -0.00000 -0.00017 0.00021 0.00004 -0.01994 D77 -0.01296 0.00000 0.00002 0.00005 0.00007 -0.01289 D78 3.12161 -0.00000 -0.00017 0.00021 0.00004 3.12165 D79 3.12863 0.00000 0.00002 0.00005 0.00007 3.12870 D80 -0.01998 -0.00000 -0.00017 0.00021 0.00004 -0.01994 D81 0.02582 -0.00000 -0.00004 -0.00010 -0.00014 0.02568 D82 3.10623 0.00001 0.00024 -0.00015 0.00009 3.10632 D83 -3.10876 -0.00000 0.00015 -0.00026 -0.00011 -3.10887 D84 -0.02836 0.00001 0.00043 -0.00031 0.00012 -0.02823 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.005206 0.001800 NO RMS Displacement 0.001538 0.001200 NO Predicted change in Energy=-3.629884D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.000000 2 6 0 0.000000 0.000000 1.449523 3 6 0 1.220729 -0.000567 2.175602 4 6 0 1.215012 0.014852 3.563032 5 6 0 0.000000 0.000000 4.258694 6 6 0 -1.215012 -0.014852 3.563032 7 6 0 -1.220729 0.000567 2.175602 8 1 0 -2.161595 -0.044105 1.638198 9 1 0 -2.153518 -0.045052 4.107367 10 1 0 0.000000 0.000000 5.344757 11 1 0 2.153518 0.045052 4.107367 12 1 0 2.161595 0.044105 1.638198 13 6 0 -1.046669 0.693052 -0.724761 14 6 0 -1.623585 1.882798 -0.206068 15 6 0 -2.614527 2.550585 -0.911283 16 6 0 -3.075110 2.036186 -2.129347 17 6 0 -2.531048 0.856562 -2.651749 18 6 0 -1.518324 0.197619 -1.969534 19 1 0 -1.120858 -0.733230 -2.358852 20 1 0 -2.904790 0.452404 -3.587152 21 1 0 -3.859332 2.555460 -2.672379 22 1 0 -3.026890 3.475263 -0.520215 23 1 0 -1.244956 2.299755 0.720654 24 6 0 1.046669 -0.693052 -0.724761 25 6 0 1.518324 -0.197619 -1.969534 26 6 0 2.531048 -0.856562 -2.651749 27 6 0 3.075110 -2.036186 -2.129347 28 6 0 2.614527 -2.550585 -0.911283 29 6 0 1.623585 -1.882798 -0.206068 30 1 0 1.244956 -2.299755 0.720654 31 1 0 3.026890 -3.475263 -0.520215 32 1 0 3.859332 -2.555460 -2.672379 33 1 0 2.904790 -0.452404 -3.587152 34 1 0 1.120858 0.733230 -2.358852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449523 0.000000 3 C 2.494679 1.420342 0.000000 4 C 3.764528 2.437909 1.387528 0.000000 5 C 4.258694 2.809171 2.414426 1.400150 0.000000 6 C 3.764528 2.437909 2.803213 2.430206 1.400150 7 C 2.494679 1.420342 2.441459 2.803213 2.414426 8 H 2.712588 2.170262 3.425028 3.887151 3.397269 9 H 4.637902 3.421083 3.888347 3.412754 2.159298 10 H 5.344757 3.895235 3.396134 2.156622 1.086063 11 H 4.637902 3.421083 2.145668 1.085360 2.159298 12 H 2.712588 2.170262 1.084448 2.145195 3.397269 13 C 1.449523 2.510647 3.746239 4.894929 5.139131 14 C 2.494679 2.986962 4.160474 5.074739 5.110289 15 C 3.764528 4.349097 5.544946 6.412084 6.330079 16 C 4.258694 5.139131 6.413671 7.409057 7.376274 17 C 3.764528 4.894929 6.173639 7.305132 7.409057 18 C 2.494679 3.746239 4.972307 6.173639 6.413671 19 H 2.712588 4.037037 5.155686 6.409729 6.751730 20 H 4.637902 5.831858 7.101720 8.263737 8.378530 21 H 5.344757 6.197975 7.472832 8.431134 8.334542 22 H 4.637902 5.011924 6.114825 6.829428 6.639088 23 H 2.712588 2.714782 3.672595 4.399016 4.399604 24 C 1.449523 2.510647 2.986962 4.349097 5.139131 25 C 2.494679 3.746239 4.160474 5.544946 6.413671 26 C 3.764528 4.894929 5.074739 6.412084 7.409057 27 C 4.258694 5.139131 5.110289 6.330079 7.376274 28 C 3.764528 4.349097 4.239590 5.344119 6.330079 29 C 2.494679 2.986962 3.062261 4.239590 5.110289 30 H 2.712588 2.714782 2.720979 3.665709 4.399604 31 H 4.637902 5.011924 4.754278 5.668925 6.639088 32 H 5.344757 6.197975 6.082156 7.244258 8.334542 33 H 4.637902 5.831858 6.020759 7.361984 8.378530 34 H 2.712588 4.037037 4.594529 5.966041 6.751730 6 7 8 9 10 6 C 0.000000 7 C 1.387528 0.000000 8 H 2.145195 1.084448 0.000000 9 H 1.085360 2.145668 2.469182 0.000000 10 H 2.156622 3.396134 4.291040 2.484110 0.000000 11 H 3.412754 3.888347 4.972419 4.307979 2.484110 12 H 3.887151 3.425028 4.324090 4.972419 4.291040 13 C 4.349097 2.986962 2.714782 5.011924 6.197975 14 C 4.239590 3.062261 2.720979 4.754278 6.082156 15 C 5.344119 4.239590 3.665709 5.668925 7.244258 16 C 6.330079 5.110289 4.399604 6.639088 8.334542 17 C 6.412084 5.074739 4.399016 6.829428 8.431134 18 C 5.544946 4.160474 3.672595 6.114825 7.472832 19 H 5.966041 4.594529 4.187414 6.584221 7.819178 20 H 7.361984 6.020759 5.301239 7.747095 9.403269 21 H 7.244258 6.082156 5.312356 7.459049 9.257391 22 H 5.668925 4.754278 4.218226 5.879618 7.459049 23 H 3.665709 2.720979 2.678768 4.218226 5.312356 24 C 4.894929 3.746239 4.037037 5.831858 6.197975 25 C 6.173639 4.972307 5.155686 7.101720 7.472832 26 C 7.305132 6.173639 6.409729 8.263737 8.431134 27 C 7.409057 6.413671 6.751730 8.378530 8.334542 28 C 6.412084 5.544946 5.966041 7.361984 7.244258 29 C 5.074739 4.160474 4.594529 6.020759 6.082156 30 H 4.399016 3.672595 4.187414 5.301239 5.312356 31 H 6.829428 6.114825 6.584221 7.747095 7.459049 32 H 8.431134 7.472832 7.819178 9.403269 9.257391 33 H 8.263737 7.101720 7.289667 9.217268 9.403269 34 H 6.409729 5.155686 5.230216 7.289667 7.819178 11 12 13 14 15 11 H 0.000000 12 H 2.469182 0.000000 13 C 5.831858 4.037037 0.000000 14 C 6.020759 4.594529 1.420342 0.000000 15 C 7.361984 5.966041 2.437909 1.387528 0.000000 16 C 8.378530 6.751730 2.809171 2.414426 1.400150 17 C 8.263737 6.409729 2.437909 2.803213 2.430206 18 C 7.101720 5.155686 1.420342 2.441459 2.803213 19 H 7.289667 5.230216 2.170262 3.425028 3.887151 20 H 9.217268 7.289667 3.421083 3.888347 3.412754 21 H 9.403269 7.819178 3.895235 3.396134 2.156622 22 H 7.747095 6.584221 3.421083 2.145668 1.085360 23 H 5.301239 4.187414 2.170262 1.084448 2.145195 24 C 5.011924 2.714782 2.510647 3.746239 4.894929 25 C 6.114825 3.672595 2.986962 4.160474 5.074739 26 C 6.829428 4.399016 4.349097 5.544946 6.412084 27 C 6.639088 4.399604 5.139131 6.413671 7.409057 28 C 5.668925 3.665709 4.894929 6.173639 7.305132 29 C 4.754278 2.720979 3.746239 4.972307 6.173639 30 H 4.218226 2.678768 4.037037 5.155686 6.409729 31 H 5.879618 4.218226 5.831858 7.101720 8.263737 32 H 7.459049 5.312356 6.197975 7.472832 8.431134 33 H 7.747095 5.301239 5.011924 6.114825 6.829428 34 H 6.584221 4.187414 2.714782 3.672595 4.399016 16 17 18 19 20 16 C 0.000000 17 C 1.400150 0.000000 18 C 2.414426 1.387528 0.000000 19 H 3.397269 2.145195 1.084448 0.000000 20 H 2.159298 1.085360 2.145668 2.469182 0.000000 21 H 1.086063 2.156622 3.396134 4.291040 2.484110 22 H 2.159298 3.412754 3.888347 4.972419 4.307979 23 H 3.397269 3.887151 3.425028 4.324090 4.972419 24 C 5.139131 4.349097 2.986962 2.714782 5.011924 25 C 5.110289 4.239590 3.062261 2.720979 4.754278 26 C 6.330079 5.344119 4.239590 3.665709 5.668925 27 C 7.376274 6.330079 5.110289 4.399604 6.639088 28 C 7.409057 6.412084 5.074739 4.399016 6.829428 29 C 6.413671 5.544946 4.160474 3.672595 6.114825 30 H 6.751730 5.966041 4.594529 4.187414 6.584221 31 H 8.378530 7.361984 6.020759 5.301239 7.747095 32 H 8.334542 7.244258 6.082156 5.312356 7.459049 33 H 6.639088 5.668925 4.754278 4.218226 5.879618 34 H 4.399604 3.665709 2.720979 2.678768 4.218226 21 22 23 24 25 21 H 0.000000 22 H 2.484110 0.000000 23 H 4.291040 2.469182 0.000000 24 C 6.197975 5.831858 4.037037 0.000000 25 C 6.082156 6.020759 4.594529 1.420342 0.000000 26 C 7.244258 7.361984 5.966041 2.437909 1.387528 27 C 8.334542 8.378530 6.751730 2.809171 2.414426 28 C 8.431134 8.263737 6.409729 2.437909 2.803213 29 C 7.472832 7.101720 5.155686 1.420342 2.441459 30 H 7.819178 7.289667 5.230216 2.170262 3.425028 31 H 9.403269 9.217268 7.289667 3.421083 3.888347 32 H 9.257391 9.403269 7.819178 3.895235 3.396134 33 H 7.459049 7.747095 6.584221 3.421083 2.145668 34 H 5.312356 5.301239 4.187414 2.170262 1.084448 26 27 28 29 30 26 C 0.000000 27 C 1.400150 0.000000 28 C 2.430206 1.400150 0.000000 29 C 2.803213 2.414426 1.387528 0.000000 30 H 3.887151 3.397269 2.145195 1.084448 0.000000 31 H 3.412754 2.159298 1.085360 2.145668 2.469182 32 H 2.156622 1.086063 2.156622 3.396134 4.291040 33 H 1.085360 2.159298 3.412754 3.888347 4.972419 34 H 2.145195 3.397269 3.887151 3.425028 4.324090 31 32 33 34 31 H 0.000000 32 H 2.484110 0.000000 33 H 4.307979 2.484110 0.000000 34 H 4.972419 4.291040 2.469182 0.000000 Stoichiometry C19H15(1+) Framework group D3[O(C),3C2(.CCH),X(C12H12)] Deg. of freedom 15 Full point group D3 NOp 6 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 -0.000000 1.449523 -0.000000 3 6 0 -1.018137 2.175602 0.673481 4 6 0 -1.004858 3.563032 0.683181 5 6 0 -0.000000 4.258694 -0.000000 6 6 0 1.004858 3.563032 -0.683181 7 6 0 1.018137 2.175602 -0.673481 8 1 0 1.777954 1.638198 -1.230171 9 1 0 1.770696 4.107367 -1.226501 10 1 0 -0.000000 5.344757 -0.000000 11 1 0 -1.770696 4.107367 1.226501 12 1 0 -1.777954 1.638198 1.230171 13 6 0 1.255323 -0.724761 -0.000000 14 6 0 2.393195 -0.206068 0.673481 15 6 0 3.588106 -0.911283 0.683181 16 6 0 3.688137 -2.129347 -0.000000 17 6 0 2.583247 -2.651749 -0.683181 18 6 0 1.375058 -1.969534 -0.673481 19 1 0 0.529744 -2.358852 -1.230171 20 1 0 2.671736 -3.587152 -1.226501 21 1 0 4.628696 -2.672379 -0.000000 22 1 0 4.442432 -0.520215 1.226501 23 1 0 2.307698 0.720654 1.230171 24 6 0 -1.255323 -0.724761 -0.000000 25 6 0 -1.375058 -1.969534 0.673481 26 6 0 -2.583247 -2.651749 0.683181 27 6 0 -3.688137 -2.129347 -0.000000 28 6 0 -3.588106 -0.911283 -0.683181 29 6 0 -2.393195 -0.206068 -0.673481 30 1 0 -2.307698 0.720654 -1.230171 31 1 0 -4.442432 -0.520215 -1.226501 32 1 0 -4.628696 -2.672379 -0.000000 33 1 0 -2.671736 -3.587152 1.226501 34 1 0 -0.529744 -2.358852 1.230171 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3975535 0.3975535 0.2129324 Standard basis: 6-31G(d) (6D, 7F) There are 163 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted cartesian basis functions of B symmetry. There are 163 symmetry adapted basis functions of A symmetry. There are 152 symmetry adapted basis functions of B symmetry. 315 basis functions, 592 primitive gaussians, 315 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1262.5405777993 Hartrees. NAtoms= 34 NActive= 34 NUniq= 8 SFac= 4.00D+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= 315 RedAO= T EigKep= 4.61D-04 NBF= 163 152 NBsUse= 315 1.00D-06 EigRej= -1.00D+00 NBFU= 163 152 Initial guess from the checkpoint file: "/scratch/webmo-13362/473907/Gau-12459.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 (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A2) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (A2) (A1) (E) (E) (E) (E) Virtual (A2) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (E) (E) (A2) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A2) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A2) (A1) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (A2) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (A1) (A2) (E) (E) (A2) (E) (E) (E) (E) (A2) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (A2) (E) (E) (E) (E) (E) (E) (A1) (A2) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) 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) = -732.825098122 A.U. after 7 cycles NFock= 7 Conv=0.80D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.000000000 0.000000000 2 6 0.000000000 -0.000000000 -0.000051649 3 6 0.000042881 0.000006316 0.000046004 4 6 -0.000059512 -0.000006905 0.000036292 5 6 -0.000000000 0.000000000 -0.000051108 6 6 0.000059512 0.000006905 0.000036292 7 6 -0.000042881 -0.000006316 0.000046004 8 1 0.000008650 0.000000330 -0.000013981 9 1 -0.000016396 -0.000005732 -0.000013042 10 1 -0.000000000 0.000000000 0.000001039 11 1 0.000016396 0.000005732 -0.000013042 12 1 -0.000008650 -0.000000330 -0.000013981 13 6 0.000037294 -0.000024695 0.000025824 14 6 -0.000030693 0.000055033 0.000004942 15 6 -0.000028427 -0.000027488 -0.000057817 16 6 0.000036904 -0.000024436 0.000025554 17 6 -0.000023985 0.000062193 0.000021525 18 6 -0.000035744 -0.000011041 -0.000050946 19 1 0.000009953 -0.000000533 0.000013079 20 1 0.000006161 -0.000020668 -0.000002578 21 1 -0.000000750 0.000000497 -0.000000519 22 1 0.000012673 0.000008197 0.000015619 23 1 0.000010238 -0.000012836 0.000000903 24 6 -0.000037294 0.000024695 0.000025824 25 6 0.000035744 0.000011041 -0.000050946 26 6 0.000023985 -0.000062193 0.000021525 27 6 -0.000036904 0.000024436 0.000025554 28 6 0.000028427 0.000027488 -0.000057817 29 6 0.000030693 -0.000055033 0.000004942 30 1 -0.000010238 0.000012836 0.000000903 31 1 -0.000012673 -0.000008197 0.000015619 32 1 0.000000750 -0.000000497 -0.000000519 33 1 -0.000006161 0.000020668 -0.000002578 34 1 -0.000009953 0.000000533 0.000013079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062193 RMS 0.000026881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033695 RMS 0.000011976 Search for a local minimum. Step number 4 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.98D-07 DEPred=-3.63D-07 R= 8.22D-01 Trust test= 8.22D-01 RLast= 4.24D-03 DXMaxT set to 1.50D-01 ITU= 0 -1 1 0 Eigenvalues --- 0.01434 0.01434 0.01434 0.01713 0.01713 Eigenvalues --- 0.01713 0.01869 0.01869 0.01869 0.01985 Eigenvalues --- 0.02014 0.02014 0.02051 0.02051 0.02051 Eigenvalues --- 0.02090 0.02090 0.02090 0.02127 0.02127 Eigenvalues --- 0.02140 0.02140 0.02140 0.02167 0.02178 Eigenvalues --- 0.02178 0.02188 0.02188 0.02188 0.02316 Eigenvalues --- 0.04908 0.13170 0.15969 0.15969 0.15974 Eigenvalues --- 0.15974 0.15974 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16022 0.21998 0.21998 0.21999 0.22002 Eigenvalues --- 0.22002 0.22002 0.23461 0.23461 0.24663 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.35269 0.35271 0.35271 0.35346 0.35346 Eigenvalues --- 0.35346 0.35346 0.35346 0.35401 0.35460 Eigenvalues --- 0.35460 0.35460 0.35460 0.35460 0.35578 Eigenvalues --- 0.38035 0.38312 0.38312 0.39818 0.39818 Eigenvalues --- 0.40891 0.40891 0.40891 0.41476 0.44229 Eigenvalues --- 0.44229 0.44229 0.44516 0.44516 0.44885 Eigenvalues --- 0.46341 0.46341 0.46341 0.47752 0.47752 Eigenvalues --- 0.47795 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-1.47752649D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.48041 0.17310 0.25662 0.08986 Iteration 1 RMS(Cart)= 0.00031647 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 4.00D-11 for atom 20. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73920 0.00001 -0.00002 0.00001 -0.00001 2.73919 R2 2.73920 0.00001 -0.00002 0.00001 -0.00001 2.73919 R3 2.73920 0.00001 -0.00002 0.00001 -0.00001 2.73919 R4 2.68406 0.00003 0.00008 0.00000 0.00008 2.68414 R5 2.68406 0.00003 0.00008 0.00000 0.00008 2.68414 R6 2.62205 -0.00000 -0.00000 -0.00000 -0.00000 2.62205 R7 2.04931 -0.00000 -0.00000 0.00000 0.00000 2.04931 R8 2.64590 -0.00003 -0.00008 -0.00001 -0.00009 2.64581 R9 2.05103 0.00001 0.00002 0.00000 0.00002 2.05106 R10 2.64590 -0.00003 -0.00008 -0.00001 -0.00009 2.64581 R11 2.05236 0.00000 0.00001 -0.00000 0.00001 2.05237 R12 2.62205 -0.00000 -0.00000 -0.00000 -0.00000 2.62205 R13 2.05103 0.00001 0.00002 0.00000 0.00002 2.05106 R14 2.04931 -0.00000 -0.00000 0.00000 0.00000 2.04931 R15 2.68406 0.00003 0.00008 0.00000 0.00008 2.68414 R16 2.68406 0.00003 0.00008 0.00000 0.00008 2.68414 R17 2.62205 -0.00000 -0.00000 -0.00000 -0.00000 2.62205 R18 2.04931 -0.00000 -0.00000 0.00000 0.00000 2.04931 R19 2.64590 -0.00003 -0.00008 -0.00001 -0.00009 2.64581 R20 2.05103 0.00001 0.00002 0.00000 0.00002 2.05106 R21 2.64590 -0.00003 -0.00008 -0.00001 -0.00009 2.64581 R22 2.05236 0.00000 0.00001 -0.00000 0.00001 2.05237 R23 2.62205 -0.00000 -0.00000 -0.00000 -0.00000 2.62205 R24 2.05103 0.00001 0.00002 0.00000 0.00002 2.05106 R25 2.04931 -0.00000 -0.00000 0.00000 0.00000 2.04931 R26 2.68406 0.00003 0.00008 0.00000 0.00008 2.68414 R27 2.68406 0.00003 0.00008 0.00000 0.00008 2.68414 R28 2.62205 -0.00000 -0.00000 -0.00000 -0.00000 2.62205 R29 2.04931 -0.00000 -0.00000 0.00000 0.00000 2.04931 R30 2.64590 -0.00003 -0.00008 -0.00001 -0.00009 2.64581 R31 2.05103 0.00001 0.00002 0.00000 0.00002 2.05106 R32 2.64590 -0.00003 -0.00008 -0.00001 -0.00009 2.64581 R33 2.05236 0.00000 0.00001 -0.00000 0.00001 2.05237 R34 2.62205 -0.00000 -0.00000 -0.00000 -0.00000 2.62205 R35 2.05103 0.00001 0.00002 0.00000 0.00002 2.05106 R36 2.04931 -0.00000 -0.00000 0.00000 0.00000 2.04931 A1 2.09440 0.00000 -0.00000 0.00000 0.00000 2.09440 A2 2.09440 -0.00000 -0.00000 0.00000 0.00000 2.09440 A3 2.09440 -0.00000 -0.00000 -0.00000 0.00000 2.09440 A4 2.10738 0.00001 0.00003 0.00000 0.00003 2.10740 A5 2.10738 0.00001 0.00003 0.00000 0.00003 2.10740 A6 2.06843 -0.00002 -0.00005 -0.00000 -0.00005 2.06838 A7 2.10321 -0.00000 -0.00001 -0.00000 -0.00001 2.10321 A8 2.08555 -0.00002 -0.00015 0.00001 -0.00014 2.08541 A9 2.09282 0.00002 0.00016 -0.00000 0.00015 2.09297 A10 2.09471 0.00001 0.00002 -0.00000 0.00002 2.09473 A11 2.09236 -0.00002 -0.00018 0.00001 -0.00018 2.09218 A12 2.09610 0.00002 0.00016 -0.00001 0.00016 2.09625 A13 2.10167 0.00001 0.00003 0.00000 0.00003 2.10170 A14 2.09076 -0.00001 -0.00001 -0.00000 -0.00001 2.09074 A15 2.09076 -0.00001 -0.00001 -0.00000 -0.00001 2.09074 A16 2.09471 0.00001 0.00002 -0.00000 0.00002 2.09473 A17 2.09610 0.00002 0.00016 -0.00001 0.00016 2.09625 A18 2.09236 -0.00002 -0.00018 0.00001 -0.00018 2.09218 A19 2.10321 -0.00000 -0.00001 -0.00000 -0.00001 2.10321 A20 2.08555 -0.00002 -0.00015 0.00001 -0.00014 2.08541 A21 2.09282 0.00002 0.00016 -0.00000 0.00015 2.09297 A22 2.10738 0.00001 0.00003 0.00000 0.00003 2.10740 A23 2.10738 0.00001 0.00003 0.00000 0.00003 2.10740 A24 2.06843 -0.00002 -0.00005 -0.00000 -0.00005 2.06838 A25 2.10321 -0.00000 -0.00001 -0.00000 -0.00001 2.10321 A26 2.08555 -0.00002 -0.00015 0.00001 -0.00014 2.08541 A27 2.09282 0.00002 0.00016 -0.00000 0.00015 2.09297 A28 2.09471 0.00001 0.00002 -0.00000 0.00002 2.09473 A29 2.09236 -0.00002 -0.00018 0.00001 -0.00018 2.09218 A30 2.09610 0.00002 0.00016 -0.00001 0.00016 2.09625 A31 2.10167 0.00001 0.00003 0.00000 0.00003 2.10170 A32 2.09076 -0.00001 -0.00001 -0.00000 -0.00001 2.09074 A33 2.09076 -0.00001 -0.00001 -0.00000 -0.00001 2.09074 A34 2.09471 0.00001 0.00002 -0.00000 0.00002 2.09473 A35 2.09610 0.00002 0.00016 -0.00001 0.00016 2.09625 A36 2.09236 -0.00002 -0.00018 0.00001 -0.00018 2.09218 A37 2.10321 -0.00000 -0.00001 -0.00000 -0.00001 2.10321 A38 2.08555 -0.00002 -0.00015 0.00001 -0.00014 2.08541 A39 2.09282 0.00002 0.00016 -0.00000 0.00015 2.09297 A40 2.10738 0.00001 0.00003 0.00000 0.00003 2.10740 A41 2.10738 0.00001 0.00003 0.00000 0.00003 2.10740 A42 2.06843 -0.00002 -0.00005 -0.00000 -0.00005 2.06838 A43 2.10321 -0.00000 -0.00001 -0.00000 -0.00001 2.10321 A44 2.08555 -0.00002 -0.00015 0.00001 -0.00014 2.08541 A45 2.09282 0.00002 0.00016 -0.00000 0.00015 2.09297 A46 2.09471 0.00001 0.00002 -0.00000 0.00002 2.09473 A47 2.09236 -0.00002 -0.00018 0.00001 -0.00018 2.09218 A48 2.09610 0.00002 0.00016 -0.00001 0.00016 2.09625 A49 2.10167 0.00001 0.00003 0.00000 0.00003 2.10170 A50 2.09076 -0.00001 -0.00001 -0.00000 -0.00001 2.09074 A51 2.09076 -0.00001 -0.00001 -0.00000 -0.00001 2.09074 A52 2.09471 0.00001 0.00002 -0.00000 0.00002 2.09473 A53 2.09610 0.00002 0.00016 -0.00001 0.00016 2.09625 A54 2.09236 -0.00002 -0.00018 0.00001 -0.00018 2.09218 A55 2.10321 -0.00000 -0.00001 -0.00000 -0.00001 2.10321 A56 2.08555 -0.00002 -0.00015 0.00001 -0.00014 2.08541 A57 2.09282 0.00002 0.00016 -0.00000 0.00015 2.09297 D1 -2.55719 0.00001 0.00022 -0.00000 0.00022 -2.55697 D2 0.58441 0.00001 0.00022 -0.00000 0.00022 0.58463 D3 0.58441 0.00001 0.00022 -0.00000 0.00022 0.58463 D4 -2.55719 0.00001 0.00022 -0.00000 0.00022 -2.55697 D5 0.58441 0.00001 0.00022 -0.00000 0.00022 0.58463 D6 -2.55719 0.00001 0.00022 -0.00000 0.00022 -2.55697 D7 -2.55719 0.00001 0.00022 -0.00000 0.00022 -2.55697 D8 0.58441 0.00001 0.00022 -0.00000 0.00022 0.58463 D9 -2.55719 0.00001 0.00022 -0.00000 0.00022 -2.55697 D10 0.58441 0.00001 0.00022 -0.00000 0.00022 0.58463 D11 0.58441 0.00001 0.00022 -0.00000 0.00022 0.58463 D12 -2.55719 0.00001 0.00022 -0.00000 0.00022 -2.55697 D13 3.12870 -0.00000 -0.00004 -0.00000 -0.00004 3.12865 D14 0.04781 0.00000 -0.00005 0.00000 -0.00005 0.04776 D15 -0.01290 -0.00000 -0.00004 -0.00000 -0.00004 -0.01294 D16 -3.09379 0.00000 -0.00005 0.00000 -0.00005 -3.09383 D17 3.12870 -0.00000 -0.00004 -0.00000 -0.00004 3.12865 D18 0.04781 0.00000 -0.00005 0.00000 -0.00005 0.04776 D19 -0.01290 -0.00000 -0.00004 -0.00000 -0.00004 -0.01294 D20 -3.09379 0.00000 -0.00005 0.00000 -0.00005 -3.09383 D21 0.02568 0.00000 0.00008 0.00000 0.00008 0.02577 D22 -3.10887 0.00000 0.00014 0.00001 0.00015 -3.10872 D23 3.10632 -0.00000 0.00008 -0.00000 0.00008 3.10640 D24 -0.02823 0.00000 0.00014 0.00001 0.00014 -0.02809 D25 -0.01289 -0.00000 -0.00004 -0.00000 -0.00004 -0.01293 D26 3.12870 -0.00000 -0.00004 -0.00000 -0.00004 3.12866 D27 3.12165 -0.00000 -0.00010 -0.00001 -0.00011 3.12154 D28 -0.01994 -0.00000 -0.00010 -0.00001 -0.00011 -0.02005 D29 -0.01289 -0.00000 -0.00004 -0.00000 -0.00004 -0.01293 D30 3.12165 -0.00000 -0.00010 -0.00001 -0.00011 3.12154 D31 3.12870 -0.00000 -0.00004 -0.00000 -0.00004 3.12866 D32 -0.01994 -0.00000 -0.00010 -0.00001 -0.00011 -0.02005 D33 0.02568 0.00000 0.00008 0.00000 0.00008 0.02577 D34 3.10632 -0.00000 0.00008 -0.00000 0.00008 3.10640 D35 -3.10887 0.00000 0.00014 0.00001 0.00015 -3.10872 D36 -0.02823 0.00000 0.00014 0.00001 0.00014 -0.02809 D37 3.12870 -0.00000 -0.00004 -0.00000 -0.00004 3.12865 D38 0.04781 0.00000 -0.00005 0.00000 -0.00005 0.04776 D39 -0.01290 -0.00000 -0.00004 -0.00000 -0.00004 -0.01294 D40 -3.09379 0.00000 -0.00005 0.00000 -0.00005 -3.09383 D41 3.12870 -0.00000 -0.00004 -0.00000 -0.00004 3.12865 D42 0.04781 0.00000 -0.00005 0.00000 -0.00005 0.04776 D43 -0.01290 -0.00000 -0.00004 -0.00000 -0.00004 -0.01294 D44 -3.09379 0.00000 -0.00005 0.00000 -0.00005 -3.09383 D45 0.02568 0.00000 0.00008 0.00000 0.00008 0.02577 D46 -3.10887 0.00000 0.00014 0.00001 0.00015 -3.10872 D47 3.10632 -0.00000 0.00008 -0.00000 0.00008 3.10640 D48 -0.02823 0.00000 0.00014 0.00001 0.00014 -0.02809 D49 -0.01289 -0.00000 -0.00004 -0.00000 -0.00004 -0.01293 D50 3.12870 -0.00000 -0.00004 -0.00000 -0.00004 3.12866 D51 3.12165 -0.00000 -0.00010 -0.00001 -0.00011 3.12154 D52 -0.01994 -0.00000 -0.00010 -0.00001 -0.00011 -0.02005 D53 -0.01289 -0.00000 -0.00004 -0.00000 -0.00004 -0.01293 D54 3.12165 -0.00000 -0.00010 -0.00001 -0.00011 3.12154 D55 3.12870 -0.00000 -0.00004 -0.00000 -0.00004 3.12866 D56 -0.01994 -0.00000 -0.00010 -0.00001 -0.00011 -0.02005 D57 0.02568 0.00000 0.00008 0.00000 0.00008 0.02577 D58 3.10632 -0.00000 0.00008 -0.00000 0.00008 3.10640 D59 -3.10887 0.00000 0.00014 0.00001 0.00015 -3.10872 D60 -0.02823 0.00000 0.00014 0.00001 0.00014 -0.02809 D61 3.12870 -0.00000 -0.00004 -0.00000 -0.00004 3.12865 D62 0.04781 0.00000 -0.00005 0.00000 -0.00005 0.04776 D63 -0.01290 -0.00000 -0.00004 -0.00000 -0.00004 -0.01294 D64 -3.09379 0.00000 -0.00005 0.00000 -0.00005 -3.09383 D65 3.12870 -0.00000 -0.00004 -0.00000 -0.00004 3.12865 D66 0.04781 0.00000 -0.00005 0.00000 -0.00005 0.04776 D67 -0.01290 -0.00000 -0.00004 -0.00000 -0.00004 -0.01294 D68 -3.09379 0.00000 -0.00005 0.00000 -0.00005 -3.09383 D69 0.02568 0.00000 0.00008 0.00000 0.00008 0.02577 D70 -3.10887 0.00000 0.00014 0.00001 0.00015 -3.10872 D71 3.10632 -0.00000 0.00008 -0.00000 0.00008 3.10640 D72 -0.02823 0.00000 0.00014 0.00001 0.00014 -0.02809 D73 -0.01289 -0.00000 -0.00004 -0.00000 -0.00004 -0.01293 D74 3.12870 -0.00000 -0.00004 -0.00000 -0.00004 3.12866 D75 3.12165 -0.00000 -0.00010 -0.00001 -0.00011 3.12154 D76 -0.01994 -0.00000 -0.00010 -0.00001 -0.00011 -0.02005 D77 -0.01289 -0.00000 -0.00004 -0.00000 -0.00004 -0.01293 D78 3.12165 -0.00000 -0.00010 -0.00001 -0.00011 3.12154 D79 3.12870 -0.00000 -0.00004 -0.00000 -0.00004 3.12866 D80 -0.01994 -0.00000 -0.00010 -0.00001 -0.00011 -0.02005 D81 0.02568 0.00000 0.00008 0.00000 0.00008 0.02577 D82 3.10632 -0.00000 0.00008 -0.00000 0.00008 3.10640 D83 -3.10887 0.00000 0.00014 0.00001 0.00015 -3.10872 D84 -0.02823 0.00000 0.00014 0.00001 0.00014 -0.02809 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001257 0.001800 YES RMS Displacement 0.000316 0.001200 YES Predicted change in Energy=-7.382167D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4495 -DE/DX = 0.0 ! ! R2 R(1,13) 1.4495 -DE/DX = 0.0 ! ! R3 R(1,24) 1.4495 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4203 -DE/DX = 0.0 ! ! R5 R(2,7) 1.4203 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3875 -DE/DX = 0.0 ! ! R7 R(3,12) 1.0844 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4002 -DE/DX = 0.0 ! ! R9 R(4,11) 1.0854 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4002 -DE/DX = 0.0 ! ! R11 R(5,10) 1.0861 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3875 -DE/DX = 0.0 ! ! R13 R(6,9) 1.0854 -DE/DX = 0.0 ! ! R14 R(7,8) 1.0844 -DE/DX = 0.0 ! ! R15 R(13,14) 1.4203 -DE/DX = 0.0 ! ! R16 R(13,18) 1.4203 -DE/DX = 0.0 ! ! R17 R(14,15) 1.3875 -DE/DX = 0.0 ! ! R18 R(14,23) 1.0844 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4002 -DE/DX = 0.0 ! ! R20 R(15,22) 1.0854 -DE/DX = 0.0 ! ! R21 R(16,17) 1.4002 -DE/DX = 0.0 ! ! R22 R(16,21) 1.0861 -DE/DX = 0.0 ! ! R23 R(17,18) 1.3875 -DE/DX = 0.0 ! ! R24 R(17,20) 1.0854 -DE/DX = 0.0 ! ! R25 R(18,19) 1.0844 -DE/DX = 0.0 ! ! R26 R(24,25) 1.4203 -DE/DX = 0.0 ! ! R27 R(24,29) 1.4203 -DE/DX = 0.0 ! ! R28 R(25,26) 1.3875 -DE/DX = 0.0 ! ! R29 R(25,34) 1.0844 -DE/DX = 0.0 ! ! R30 R(26,27) 1.4002 -DE/DX = 0.0 ! ! R31 R(26,33) 1.0854 -DE/DX = 0.0 ! ! R32 R(27,28) 1.4002 -DE/DX = 0.0 ! ! R33 R(27,32) 1.0861 -DE/DX = 0.0 ! ! R34 R(28,29) 1.3875 -DE/DX = 0.0 ! ! R35 R(28,31) 1.0854 -DE/DX = 0.0 ! ! R36 R(29,30) 1.0844 -DE/DX = 0.0 ! ! A1 A(2,1,13) 120.0 -DE/DX = 0.0 ! ! A2 A(2,1,24) 120.0 -DE/DX = 0.0 ! ! A3 A(13,1,24) 120.0 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7438 -DE/DX = 0.0 ! ! A5 A(1,2,7) 120.7438 -DE/DX = 0.0 ! ! A6 A(3,2,7) 118.5124 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.5053 -DE/DX = 0.0 ! ! A8 A(2,3,12) 119.4934 -DE/DX = 0.0 ! ! A9 A(4,3,12) 119.9099 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0179 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.8834 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.0975 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4166 -DE/DX = 0.0 ! ! A14 A(4,5,10) 119.7917 -DE/DX = 0.0 ! ! A15 A(6,5,10) 119.7917 -DE/DX = 0.0 ! ! A16 A(5,6,7) 120.0179 -DE/DX = 0.0 ! ! A17 A(5,6,9) 120.0975 -DE/DX = 0.0 ! ! A18 A(7,6,9) 119.8834 -DE/DX = 0.0 ! ! A19 A(2,7,6) 120.5053 -DE/DX = 0.0 ! ! A20 A(2,7,8) 119.4934 -DE/DX = 0.0 ! ! A21 A(6,7,8) 119.9099 -DE/DX = 0.0 ! ! A22 A(1,13,14) 120.7438 -DE/DX = 0.0 ! ! A23 A(1,13,18) 120.7438 -DE/DX = 0.0 ! ! A24 A(14,13,18) 118.5124 -DE/DX = 0.0 ! ! A25 A(13,14,15) 120.5053 -DE/DX = 0.0 ! ! A26 A(13,14,23) 119.4934 -DE/DX = 0.0 ! ! A27 A(15,14,23) 119.9099 -DE/DX = 0.0 ! ! A28 A(14,15,16) 120.0179 -DE/DX = 0.0 ! ! A29 A(14,15,22) 119.8834 -DE/DX = 0.0 ! ! A30 A(16,15,22) 120.0975 -DE/DX = 0.0 ! ! A31 A(15,16,17) 120.4166 -DE/DX = 0.0 ! ! A32 A(15,16,21) 119.7917 -DE/DX = 0.0 ! ! A33 A(17,16,21) 119.7917 -DE/DX = 0.0 ! ! A34 A(16,17,18) 120.0179 -DE/DX = 0.0 ! ! A35 A(16,17,20) 120.0975 -DE/DX = 0.0 ! ! A36 A(18,17,20) 119.8834 -DE/DX = 0.0 ! ! A37 A(13,18,17) 120.5053 -DE/DX = 0.0 ! ! A38 A(13,18,19) 119.4934 -DE/DX = 0.0 ! ! A39 A(17,18,19) 119.9099 -DE/DX = 0.0 ! ! A40 A(1,24,25) 120.7438 -DE/DX = 0.0 ! ! A41 A(1,24,29) 120.7438 -DE/DX = 0.0 ! ! A42 A(25,24,29) 118.5124 -DE/DX = 0.0 ! ! A43 A(24,25,26) 120.5053 -DE/DX = 0.0 ! ! A44 A(24,25,34) 119.4934 -DE/DX = 0.0 ! ! A45 A(26,25,34) 119.9099 -DE/DX = 0.0 ! ! A46 A(25,26,27) 120.0179 -DE/DX = 0.0 ! ! A47 A(25,26,33) 119.8834 -DE/DX = 0.0 ! ! A48 A(27,26,33) 120.0975 -DE/DX = 0.0 ! ! A49 A(26,27,28) 120.4166 -DE/DX = 0.0 ! ! A50 A(26,27,32) 119.7917 -DE/DX = 0.0 ! ! A51 A(28,27,32) 119.7917 -DE/DX = 0.0 ! ! A52 A(27,28,29) 120.0179 -DE/DX = 0.0 ! ! A53 A(27,28,31) 120.0975 -DE/DX = 0.0 ! ! A54 A(29,28,31) 119.8834 -DE/DX = 0.0 ! ! A55 A(24,29,28) 120.5053 -DE/DX = 0.0 ! ! A56 A(24,29,30) 119.4934 -DE/DX = 0.0 ! ! A57 A(28,29,30) 119.9099 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) -146.516 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) 33.484 -DE/DX = 0.0 ! ! D3 D(24,1,2,3) 33.484 -DE/DX = 0.0 ! ! D4 D(24,1,2,7) -146.516 -DE/DX = 0.0 ! ! D5 D(2,1,13,14) 33.484 -DE/DX = 0.0 ! ! D6 D(2,1,13,18) -146.516 -DE/DX = 0.0 ! ! D7 D(24,1,13,14) -146.516 -DE/DX = 0.0 ! ! D8 D(24,1,13,18) 33.484 -DE/DX = 0.0 ! ! D9 D(2,1,24,25) -146.516 -DE/DX = 0.0 ! ! D10 D(2,1,24,29) 33.484 -DE/DX = 0.0 ! ! D11 D(13,1,24,25) 33.484 -DE/DX = 0.0 ! ! D12 D(13,1,24,29) -146.516 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 179.2611 -DE/DX = 0.0 ! ! D14 D(1,2,3,12) 2.7391 -DE/DX = 0.0 ! ! D15 D(7,2,3,4) -0.7389 -DE/DX = 0.0 ! ! D16 D(7,2,3,12) -177.2609 -DE/DX = 0.0 ! ! D17 D(1,2,7,6) 179.2611 -DE/DX = 0.0 ! ! D18 D(1,2,7,8) 2.7391 -DE/DX = 0.0 ! ! D19 D(3,2,7,6) -0.7389 -DE/DX = 0.0 ! ! D20 D(3,2,7,8) -177.2609 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) 1.4716 -DE/DX = 0.0 ! ! D22 D(2,3,4,11) -178.1252 -DE/DX = 0.0 ! ! D23 D(12,3,4,5) 177.9791 -DE/DX = 0.0 ! ! D24 D(12,3,4,11) -1.6177 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) -0.7386 -DE/DX = 0.0 ! ! D26 D(3,4,5,10) 179.2614 -DE/DX = 0.0 ! ! D27 D(11,4,5,6) 178.8573 -DE/DX = 0.0 ! ! D28 D(11,4,5,10) -1.1427 -DE/DX = 0.0 ! ! D29 D(4,5,6,7) -0.7386 -DE/DX = 0.0 ! ! D30 D(4,5,6,9) 178.8573 -DE/DX = 0.0 ! ! D31 D(10,5,6,7) 179.2614 -DE/DX = 0.0 ! ! D32 D(10,5,6,9) -1.1427 -DE/DX = 0.0 ! ! D33 D(5,6,7,2) 1.4716 -DE/DX = 0.0 ! ! D34 D(5,6,7,8) 177.9791 -DE/DX = 0.0 ! ! D35 D(9,6,7,2) -178.1252 -DE/DX = 0.0 ! ! D36 D(9,6,7,8) -1.6177 -DE/DX = 0.0 ! ! D37 D(1,13,14,15) 179.2611 -DE/DX = 0.0 ! ! D38 D(1,13,14,23) 2.7391 -DE/DX = 0.0 ! ! D39 D(18,13,14,15) -0.7389 -DE/DX = 0.0 ! ! D40 D(18,13,14,23) -177.2609 -DE/DX = 0.0 ! ! D41 D(1,13,18,17) 179.2611 -DE/DX = 0.0 ! ! D42 D(1,13,18,19) 2.7391 -DE/DX = 0.0 ! ! D43 D(14,13,18,17) -0.7389 -DE/DX = 0.0 ! ! D44 D(14,13,18,19) -177.2609 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) 1.4716 -DE/DX = 0.0 ! ! D46 D(13,14,15,22) -178.1252 -DE/DX = 0.0 ! ! D47 D(23,14,15,16) 177.9791 -DE/DX = 0.0 ! ! D48 D(23,14,15,22) -1.6177 -DE/DX = 0.0 ! ! D49 D(14,15,16,17) -0.7386 -DE/DX = 0.0 ! ! D50 D(14,15,16,21) 179.2614 -DE/DX = 0.0 ! ! D51 D(22,15,16,17) 178.8573 -DE/DX = 0.0 ! ! D52 D(22,15,16,21) -1.1427 -DE/DX = 0.0 ! ! D53 D(15,16,17,18) -0.7386 -DE/DX = 0.0 ! ! D54 D(15,16,17,20) 178.8573 -DE/DX = 0.0 ! ! D55 D(21,16,17,18) 179.2614 -DE/DX = 0.0 ! ! D56 D(21,16,17,20) -1.1427 -DE/DX = 0.0 ! ! D57 D(16,17,18,13) 1.4716 -DE/DX = 0.0 ! ! D58 D(16,17,18,19) 177.9791 -DE/DX = 0.0 ! ! D59 D(20,17,18,13) -178.1252 -DE/DX = 0.0 ! ! D60 D(20,17,18,19) -1.6177 -DE/DX = 0.0 ! ! D61 D(1,24,25,26) 179.2611 -DE/DX = 0.0 ! ! D62 D(1,24,25,34) 2.7391 -DE/DX = 0.0 ! ! D63 D(29,24,25,26) -0.7389 -DE/DX = 0.0 ! ! D64 D(29,24,25,34) -177.2609 -DE/DX = 0.0 ! ! D65 D(1,24,29,28) 179.2611 -DE/DX = 0.0 ! ! D66 D(1,24,29,30) 2.7391 -DE/DX = 0.0 ! ! D67 D(25,24,29,28) -0.7389 -DE/DX = 0.0 ! ! D68 D(25,24,29,30) -177.2609 -DE/DX = 0.0 ! ! D69 D(24,25,26,27) 1.4716 -DE/DX = 0.0 ! ! D70 D(24,25,26,33) -178.1252 -DE/DX = 0.0 ! ! D71 D(34,25,26,27) 177.9791 -DE/DX = 0.0 ! ! D72 D(34,25,26,33) -1.6177 -DE/DX = 0.0 ! ! D73 D(25,26,27,28) -0.7386 -DE/DX = 0.0 ! ! D74 D(25,26,27,32) 179.2614 -DE/DX = 0.0 ! ! D75 D(33,26,27,28) 178.8573 -DE/DX = 0.0 ! ! D76 D(33,26,27,32) -1.1427 -DE/DX = 0.0 ! ! D77 D(26,27,28,29) -0.7386 -DE/DX = 0.0 ! ! D78 D(26,27,28,31) 178.8573 -DE/DX = 0.0 ! ! D79 D(32,27,28,29) 179.2614 -DE/DX = 0.0 ! ! D80 D(32,27,28,31) -1.1427 -DE/DX = 0.0 ! ! D81 D(27,28,29,24) 1.4716 -DE/DX = 0.0 ! ! D82 D(27,28,29,30) 177.9791 -DE/DX = 0.0 ! ! D83 D(31,28,29,24) -178.1252 -DE/DX = 0.0 ! ! D84 D(31,28,29,30) -1.6177 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.000000 2 6 0 0.000000 0.000000 1.449523 3 6 0 1.220729 -0.000567 2.175602 4 6 0 1.215012 0.014852 3.563032 5 6 0 0.000000 0.000000 4.258694 6 6 0 -1.215012 -0.014852 3.563032 7 6 0 -1.220729 0.000567 2.175602 8 1 0 -2.161595 -0.044105 1.638198 9 1 0 -2.153518 -0.045052 4.107367 10 1 0 0.000000 0.000000 5.344757 11 1 0 2.153518 0.045052 4.107367 12 1 0 2.161595 0.044105 1.638198 13 6 0 -1.046669 0.693052 -0.724761 14 6 0 -1.623585 1.882798 -0.206068 15 6 0 -2.614527 2.550585 -0.911283 16 6 0 -3.075110 2.036186 -2.129347 17 6 0 -2.531048 0.856562 -2.651749 18 6 0 -1.518324 0.197619 -1.969534 19 1 0 -1.120858 -0.733230 -2.358852 20 1 0 -2.904790 0.452404 -3.587152 21 1 0 -3.859332 2.555460 -2.672379 22 1 0 -3.026890 3.475263 -0.520215 23 1 0 -1.244956 2.299755 0.720654 24 6 0 1.046669 -0.693052 -0.724761 25 6 0 1.518324 -0.197619 -1.969534 26 6 0 2.531048 -0.856562 -2.651749 27 6 0 3.075110 -2.036186 -2.129347 28 6 0 2.614527 -2.550585 -0.911283 29 6 0 1.623585 -1.882798 -0.206068 30 1 0 1.244956 -2.299755 0.720654 31 1 0 3.026890 -3.475263 -0.520215 32 1 0 3.859332 -2.555460 -2.672379 33 1 0 2.904790 -0.452404 -3.587152 34 1 0 1.120858 0.733230 -2.358852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449523 0.000000 3 C 2.494679 1.420342 0.000000 4 C 3.764528 2.437909 1.387528 0.000000 5 C 4.258694 2.809171 2.414426 1.400150 0.000000 6 C 3.764528 2.437909 2.803213 2.430206 1.400150 7 C 2.494679 1.420342 2.441459 2.803213 2.414426 8 H 2.712588 2.170262 3.425028 3.887151 3.397269 9 H 4.637902 3.421083 3.888347 3.412754 2.159298 10 H 5.344757 3.895235 3.396134 2.156622 1.086063 11 H 4.637902 3.421083 2.145668 1.085360 2.159298 12 H 2.712588 2.170262 1.084448 2.145195 3.397269 13 C 1.449523 2.510647 3.746239 4.894929 5.139131 14 C 2.494679 2.986962 4.160474 5.074739 5.110289 15 C 3.764528 4.349097 5.544946 6.412084 6.330079 16 C 4.258694 5.139131 6.413671 7.409057 7.376274 17 C 3.764528 4.894929 6.173639 7.305132 7.409057 18 C 2.494679 3.746239 4.972307 6.173639 6.413671 19 H 2.712588 4.037037 5.155686 6.409729 6.751730 20 H 4.637902 5.831858 7.101720 8.263737 8.378530 21 H 5.344757 6.197975 7.472832 8.431134 8.334542 22 H 4.637902 5.011924 6.114825 6.829428 6.639088 23 H 2.712588 2.714782 3.672595 4.399016 4.399604 24 C 1.449523 2.510647 2.986962 4.349097 5.139131 25 C 2.494679 3.746239 4.160474 5.544946 6.413671 26 C 3.764528 4.894929 5.074739 6.412084 7.409057 27 C 4.258694 5.139131 5.110289 6.330079 7.376274 28 C 3.764528 4.349097 4.239590 5.344119 6.330079 29 C 2.494679 2.986962 3.062261 4.239590 5.110289 30 H 2.712588 2.714782 2.720979 3.665709 4.399604 31 H 4.637902 5.011924 4.754278 5.668925 6.639088 32 H 5.344757 6.197975 6.082156 7.244258 8.334542 33 H 4.637902 5.831858 6.020759 7.361984 8.378530 34 H 2.712588 4.037037 4.594529 5.966041 6.751730 6 7 8 9 10 6 C 0.000000 7 C 1.387528 0.000000 8 H 2.145195 1.084448 0.000000 9 H 1.085360 2.145668 2.469182 0.000000 10 H 2.156622 3.396134 4.291040 2.484110 0.000000 11 H 3.412754 3.888347 4.972419 4.307979 2.484110 12 H 3.887151 3.425028 4.324090 4.972419 4.291040 13 C 4.349097 2.986962 2.714782 5.011924 6.197975 14 C 4.239590 3.062261 2.720979 4.754278 6.082156 15 C 5.344119 4.239590 3.665709 5.668925 7.244258 16 C 6.330079 5.110289 4.399604 6.639088 8.334542 17 C 6.412084 5.074739 4.399016 6.829428 8.431134 18 C 5.544946 4.160474 3.672595 6.114825 7.472832 19 H 5.966041 4.594529 4.187414 6.584221 7.819178 20 H 7.361984 6.020759 5.301239 7.747095 9.403269 21 H 7.244258 6.082156 5.312356 7.459049 9.257391 22 H 5.668925 4.754278 4.218226 5.879618 7.459049 23 H 3.665709 2.720979 2.678768 4.218226 5.312356 24 C 4.894929 3.746239 4.037037 5.831858 6.197975 25 C 6.173639 4.972307 5.155686 7.101720 7.472832 26 C 7.305132 6.173639 6.409729 8.263737 8.431134 27 C 7.409057 6.413671 6.751730 8.378530 8.334542 28 C 6.412084 5.544946 5.966041 7.361984 7.244258 29 C 5.074739 4.160474 4.594529 6.020759 6.082156 30 H 4.399016 3.672595 4.187414 5.301239 5.312356 31 H 6.829428 6.114825 6.584221 7.747095 7.459049 32 H 8.431134 7.472832 7.819178 9.403269 9.257391 33 H 8.263737 7.101720 7.289667 9.217268 9.403269 34 H 6.409729 5.155686 5.230216 7.289667 7.819178 11 12 13 14 15 11 H 0.000000 12 H 2.469182 0.000000 13 C 5.831858 4.037037 0.000000 14 C 6.020759 4.594529 1.420342 0.000000 15 C 7.361984 5.966041 2.437909 1.387528 0.000000 16 C 8.378530 6.751730 2.809171 2.414426 1.400150 17 C 8.263737 6.409729 2.437909 2.803213 2.430206 18 C 7.101720 5.155686 1.420342 2.441459 2.803213 19 H 7.289667 5.230216 2.170262 3.425028 3.887151 20 H 9.217268 7.289667 3.421083 3.888347 3.412754 21 H 9.403269 7.819178 3.895235 3.396134 2.156622 22 H 7.747095 6.584221 3.421083 2.145668 1.085360 23 H 5.301239 4.187414 2.170262 1.084448 2.145195 24 C 5.011924 2.714782 2.510647 3.746239 4.894929 25 C 6.114825 3.672595 2.986962 4.160474 5.074739 26 C 6.829428 4.399016 4.349097 5.544946 6.412084 27 C 6.639088 4.399604 5.139131 6.413671 7.409057 28 C 5.668925 3.665709 4.894929 6.173639 7.305132 29 C 4.754278 2.720979 3.746239 4.972307 6.173639 30 H 4.218226 2.678768 4.037037 5.155686 6.409729 31 H 5.879618 4.218226 5.831858 7.101720 8.263737 32 H 7.459049 5.312356 6.197975 7.472832 8.431134 33 H 7.747095 5.301239 5.011924 6.114825 6.829428 34 H 6.584221 4.187414 2.714782 3.672595 4.399016 16 17 18 19 20 16 C 0.000000 17 C 1.400150 0.000000 18 C 2.414426 1.387528 0.000000 19 H 3.397269 2.145195 1.084448 0.000000 20 H 2.159298 1.085360 2.145668 2.469182 0.000000 21 H 1.086063 2.156622 3.396134 4.291040 2.484110 22 H 2.159298 3.412754 3.888347 4.972419 4.307979 23 H 3.397269 3.887151 3.425028 4.324090 4.972419 24 C 5.139131 4.349097 2.986962 2.714782 5.011924 25 C 5.110289 4.239590 3.062261 2.720979 4.754278 26 C 6.330079 5.344119 4.239590 3.665709 5.668925 27 C 7.376274 6.330079 5.110289 4.399604 6.639088 28 C 7.409057 6.412084 5.074739 4.399016 6.829428 29 C 6.413671 5.544946 4.160474 3.672595 6.114825 30 H 6.751730 5.966041 4.594529 4.187414 6.584221 31 H 8.378530 7.361984 6.020759 5.301239 7.747095 32 H 8.334542 7.244258 6.082156 5.312356 7.459049 33 H 6.639088 5.668925 4.754278 4.218226 5.879618 34 H 4.399604 3.665709 2.720979 2.678768 4.218226 21 22 23 24 25 21 H 0.000000 22 H 2.484110 0.000000 23 H 4.291040 2.469182 0.000000 24 C 6.197975 5.831858 4.037037 0.000000 25 C 6.082156 6.020759 4.594529 1.420342 0.000000 26 C 7.244258 7.361984 5.966041 2.437909 1.387528 27 C 8.334542 8.378530 6.751730 2.809171 2.414426 28 C 8.431134 8.263737 6.409729 2.437909 2.803213 29 C 7.472832 7.101720 5.155686 1.420342 2.441459 30 H 7.819178 7.289667 5.230216 2.170262 3.425028 31 H 9.403269 9.217268 7.289667 3.421083 3.888347 32 H 9.257391 9.403269 7.819178 3.895235 3.396134 33 H 7.459049 7.747095 6.584221 3.421083 2.145668 34 H 5.312356 5.301239 4.187414 2.170262 1.084448 26 27 28 29 30 26 C 0.000000 27 C 1.400150 0.000000 28 C 2.430206 1.400150 0.000000 29 C 2.803213 2.414426 1.387528 0.000000 30 H 3.887151 3.397269 2.145195 1.084448 0.000000 31 H 3.412754 2.159298 1.085360 2.145668 2.469182 32 H 2.156622 1.086063 2.156622 3.396134 4.291040 33 H 1.085360 2.159298 3.412754 3.888347 4.972419 34 H 2.145195 3.397269 3.887151 3.425028 4.324090 31 32 33 34 31 H 0.000000 32 H 2.484110 0.000000 33 H 4.307979 2.484110 0.000000 34 H 4.972419 4.291040 2.469182 0.000000 Stoichiometry C19H15(1+) Framework group D3[O(C),3C2(.CCH),X(C12H12)] Deg. of freedom 15 Full point group D3 NOp 6 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 -0.000000 1.449523 -0.000000 3 6 0 -1.018137 2.175602 0.673481 4 6 0 -1.004858 3.563032 0.683181 5 6 0 -0.000000 4.258694 -0.000000 6 6 0 1.004858 3.563032 -0.683181 7 6 0 1.018137 2.175602 -0.673481 8 1 0 1.777954 1.638198 -1.230171 9 1 0 1.770696 4.107367 -1.226501 10 1 0 -0.000000 5.344757 -0.000000 11 1 0 -1.770696 4.107367 1.226501 12 1 0 -1.777954 1.638198 1.230171 13 6 0 1.255323 -0.724761 -0.000000 14 6 0 2.393195 -0.206068 0.673481 15 6 0 3.588106 -0.911283 0.683181 16 6 0 3.688137 -2.129347 -0.000000 17 6 0 2.583247 -2.651749 -0.683181 18 6 0 1.375058 -1.969534 -0.673481 19 1 0 0.529744 -2.358852 -1.230171 20 1 0 2.671736 -3.587152 -1.226501 21 1 0 4.628696 -2.672379 -0.000000 22 1 0 4.442432 -0.520215 1.226501 23 1 0 2.307698 0.720654 1.230171 24 6 0 -1.255323 -0.724761 -0.000000 25 6 0 -1.375058 -1.969534 0.673481 26 6 0 -2.583247 -2.651749 0.683181 27 6 0 -3.688137 -2.129347 -0.000000 28 6 0 -3.588106 -0.911283 -0.683181 29 6 0 -2.393195 -0.206068 -0.673481 30 1 0 -2.307698 0.720654 -1.230171 31 1 0 -4.442432 -0.520215 -1.226501 32 1 0 -4.628696 -2.672379 -0.000000 33 1 0 -2.671736 -3.587152 1.226501 34 1 0 -0.529744 -2.358852 1.230171 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3975535 0.3975535 0.2129324 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A2) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (A2) (A1) (E) (E) (E) (E) Virtual (A2) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (E) (E) (A2) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A2) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A2) (A1) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (A2) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (A1) (A2) (E) (E) (A2) (E) (E) (E) (E) (A2) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (A2) (E) (E) (E) (E) (E) (E) (A1) (A2) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.39831 -10.35138 -10.35138 -10.35137 -10.33952 Alpha occ. eigenvalues -- -10.33951 -10.33951 -10.33950 -10.33950 -10.33950 Alpha occ. eigenvalues -- -10.33626 -10.33626 -10.33626 -10.32676 -10.32676 Alpha occ. eigenvalues -- -10.32676 -10.32675 -10.32675 -10.32675 -1.02668 Alpha occ. eigenvalues -- -0.99299 -0.99299 -0.94783 -0.89419 -0.89419 Alpha occ. eigenvalues -- -0.88404 -0.88077 -0.88077 -0.81730 -0.75779 Alpha occ. eigenvalues -- -0.75779 -0.73637 -0.73637 -0.73635 -0.69734 Alpha occ. eigenvalues -- -0.65978 -0.65978 -0.63735 -0.60886 -0.60886 Alpha occ. eigenvalues -- -0.59188 -0.58652 -0.58652 -0.57456 -0.56136 Alpha occ. eigenvalues -- -0.56028 -0.56028 -0.55430 -0.55430 -0.51081 Alpha occ. eigenvalues -- -0.50312 -0.50312 -0.50213 -0.48980 -0.48980 Alpha occ. eigenvalues -- -0.48282 -0.47430 -0.47430 -0.43410 -0.39731 Alpha occ. eigenvalues -- -0.39232 -0.39232 -0.38541 -0.38541 Alpha virt. eigenvalues -- -0.25813 -0.15314 -0.15314 -0.14939 -0.13014 Alpha virt. eigenvalues -- -0.13014 -0.08449 -0.02641 -0.02192 -0.02192 Alpha virt. eigenvalues -- 0.00909 0.00909 0.02001 0.02001 0.02301 Alpha virt. eigenvalues -- 0.03255 0.03770 0.03770 0.05016 0.06411 Alpha virt. eigenvalues -- 0.06411 0.07074 0.07300 0.07300 0.07337 Alpha virt. eigenvalues -- 0.12244 0.12294 0.12294 0.15271 0.15698 Alpha virt. eigenvalues -- 0.15698 0.17113 0.17113 0.17642 0.18847 Alpha virt. eigenvalues -- 0.18847 0.22028 0.22677 0.27319 0.27319 Alpha virt. eigenvalues -- 0.32558 0.32558 0.32959 0.38135 0.38135 Alpha virt. eigenvalues -- 0.38813 0.39914 0.40026 0.40026 0.40650 Alpha virt. eigenvalues -- 0.41779 0.41779 0.42016 0.43303 0.44637 Alpha virt. eigenvalues -- 0.44637 0.45026 0.45753 0.45753 0.46786 Alpha virt. eigenvalues -- 0.46977 0.46977 0.47371 0.47371 0.47638 Alpha virt. eigenvalues -- 0.48692 0.48770 0.48931 0.48931 0.49448 Alpha virt. eigenvalues -- 0.49448 0.50493 0.50493 0.51162 0.52747 Alpha virt. eigenvalues -- 0.52747 0.53786 0.56696 0.56696 0.64009 Alpha virt. eigenvalues -- 0.64283 0.64283 0.67510 0.67510 0.68734 Alpha virt. eigenvalues -- 0.68840 0.71161 0.71161 0.71308 0.71842 Alpha virt. eigenvalues -- 0.71842 0.72418 0.74012 0.74012 0.74644 Alpha virt. eigenvalues -- 0.75644 0.75644 0.78315 0.78698 0.78698 Alpha virt. eigenvalues -- 0.81567 0.81567 0.82128 0.83904 0.83904 Alpha virt. eigenvalues -- 0.86412 0.87357 0.88771 0.88771 0.89567 Alpha virt. eigenvalues -- 0.92720 0.92720 0.94762 0.95847 0.95847 Alpha virt. eigenvalues -- 0.99508 1.02072 1.02072 1.03012 1.03486 Alpha virt. eigenvalues -- 1.03486 1.05378 1.05378 1.06672 1.12838 Alpha virt. eigenvalues -- 1.12838 1.13097 1.16956 1.16956 1.20897 Alpha virt. eigenvalues -- 1.27219 1.27481 1.28401 1.28401 1.31065 Alpha virt. eigenvalues -- 1.31511 1.31511 1.33320 1.33320 1.33787 Alpha virt. eigenvalues -- 1.34836 1.34836 1.35504 1.36335 1.36335 Alpha virt. eigenvalues -- 1.36823 1.38651 1.38651 1.40600 1.47809 Alpha virt. eigenvalues -- 1.47809 1.55393 1.58862 1.63794 1.63794 Alpha virt. eigenvalues -- 1.65959 1.65959 1.68878 1.71797 1.73075 Alpha virt. eigenvalues -- 1.73075 1.77319 1.77319 1.77871 1.78153 Alpha virt. eigenvalues -- 1.78153 1.79854 1.82033 1.82033 1.84278 Alpha virt. eigenvalues -- 1.84280 1.84280 1.90679 1.91871 1.91871 Alpha virt. eigenvalues -- 1.97193 1.99039 1.99039 1.99882 1.99882 Alpha virt. eigenvalues -- 2.00462 2.00914 2.02251 2.02251 2.02502 Alpha virt. eigenvalues -- 2.03785 2.06902 2.06902 2.10486 2.10486 Alpha virt. eigenvalues -- 2.14904 2.14904 2.15825 2.16823 2.17820 Alpha virt. eigenvalues -- 2.17820 2.18235 2.25498 2.25498 2.28815 Alpha virt. eigenvalues -- 2.34405 2.34405 2.41651 2.41651 2.46313 Alpha virt. eigenvalues -- 2.46724 2.46724 2.48493 2.50011 2.50011 Alpha virt. eigenvalues -- 2.50476 2.53310 2.56115 2.58678 2.58678 Alpha virt. eigenvalues -- 2.59769 2.59769 2.60196 2.62086 2.62086 Alpha virt. eigenvalues -- 2.63875 2.67305 2.67305 2.74768 2.78940 Alpha virt. eigenvalues -- 2.78940 2.86341 3.04398 3.04398 3.24925 Alpha virt. eigenvalues -- 3.27775 3.27775 3.95124 3.95124 3.95537 Alpha virt. eigenvalues -- 3.99112 3.99159 3.99159 4.02777 4.02970 Alpha virt. eigenvalues -- 4.02970 4.08828 4.20012 4.20012 4.22199 Alpha virt. eigenvalues -- 4.22413 4.22413 4.32725 4.52936 4.52936 Alpha virt. eigenvalues -- 4.63818 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.107044 0.374411 -0.044221 0.006063 0.000397 0.006063 2 C 0.374411 4.842308 0.485724 -0.019570 -0.030205 -0.019570 3 C -0.044221 0.485724 4.992975 0.521657 -0.035382 -0.040323 4 C 0.006063 -0.019570 0.521657 4.859792 0.531946 -0.027292 5 C 0.000397 -0.030205 -0.035382 0.531946 4.838821 0.531946 6 C 0.006063 -0.019570 -0.040323 -0.027292 0.531946 4.859792 7 C -0.044221 0.485724 -0.056355 -0.040323 -0.035382 0.521657 8 H -0.009353 -0.044762 0.004946 0.000188 0.004332 -0.034924 9 H -0.000164 0.003282 0.000656 0.004039 -0.036872 0.364632 10 H 0.000002 0.000465 0.004630 -0.038171 0.364010 -0.038171 11 H -0.000164 0.003282 -0.035322 0.364632 -0.036872 0.004039 12 H -0.009353 -0.044762 0.360717 -0.034924 0.004332 0.000188 13 C 0.374411 -0.052922 0.004836 -0.000112 0.000011 0.000607 14 C -0.044221 -0.009433 0.000451 -0.000028 -0.000022 -0.000324 15 C 0.006063 0.000607 0.000005 -0.000000 -0.000000 -0.000026 16 C 0.000397 0.000011 0.000000 0.000000 0.000000 -0.000000 17 C 0.006063 -0.000112 0.000001 -0.000000 0.000000 -0.000000 18 C -0.044221 0.004836 -0.000173 0.000001 0.000000 0.000005 19 H -0.009353 0.000039 -0.000004 0.000000 0.000000 0.000000 20 H -0.000164 0.000002 -0.000000 0.000000 0.000000 -0.000000 21 H 0.000002 0.000000 0.000000 -0.000000 -0.000000 0.000000 22 H -0.000164 -0.000006 -0.000000 0.000000 0.000000 0.000000 23 H -0.009353 0.006211 -0.000173 -0.000003 -0.000011 0.000110 24 C 0.374411 -0.052922 -0.009433 0.000607 0.000011 -0.000112 25 C -0.044221 0.004836 0.000451 0.000005 0.000000 0.000001 26 C 0.006063 -0.000112 -0.000028 -0.000000 0.000000 -0.000000 27 C 0.000397 0.000011 -0.000022 -0.000000 0.000000 0.000000 28 C 0.006063 0.000607 -0.000324 -0.000026 -0.000000 -0.000000 29 C -0.044221 -0.009433 -0.003193 -0.000324 -0.000022 -0.000028 30 H -0.009353 0.006211 0.003571 0.000110 -0.000011 -0.000003 31 H -0.000164 -0.000006 -0.000004 0.000000 0.000000 0.000000 32 H 0.000002 0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000164 0.000002 -0.000000 -0.000000 0.000000 0.000000 34 H -0.009353 0.000039 0.000001 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C -0.044221 -0.009353 -0.000164 0.000002 -0.000164 -0.009353 2 C 0.485724 -0.044762 0.003282 0.000465 0.003282 -0.044762 3 C -0.056355 0.004946 0.000656 0.004630 -0.035322 0.360717 4 C -0.040323 0.000188 0.004039 -0.038171 0.364632 -0.034924 5 C -0.035382 0.004332 -0.036872 0.364010 -0.036872 0.004332 6 C 0.521657 -0.034924 0.364632 -0.038171 0.004039 0.000188 7 C 4.992975 0.360717 -0.035322 0.004630 0.000656 0.004946 8 H 0.360717 0.533293 -0.004623 -0.000142 0.000014 -0.000122 9 H -0.035322 -0.004623 0.525806 -0.004591 -0.000141 0.000014 10 H 0.004630 -0.000142 -0.004591 0.523401 -0.004591 -0.000142 11 H 0.000656 0.000014 -0.000141 -0.004591 0.525806 -0.004623 12 H 0.004946 -0.000122 0.000014 -0.000142 -0.004623 0.533293 13 C -0.009433 0.006211 -0.000006 0.000000 0.000002 0.000039 14 C -0.003193 0.003571 -0.000004 0.000000 -0.000000 0.000001 15 C -0.000324 0.000110 0.000000 0.000000 -0.000000 0.000000 16 C -0.000022 -0.000011 0.000000 -0.000000 0.000000 0.000000 17 C -0.000028 -0.000003 0.000000 -0.000000 0.000000 0.000000 18 C 0.000451 -0.000173 -0.000000 0.000000 -0.000000 -0.000004 19 H 0.000001 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 20 H -0.000000 -0.000001 -0.000000 0.000000 -0.000000 -0.000000 21 H 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H -0.000004 -0.000000 0.000000 0.000000 -0.000000 -0.000000 23 H 0.003571 -0.001080 -0.000000 0.000000 -0.000001 -0.000000 24 C 0.004836 0.000039 0.000002 0.000000 -0.000006 0.006211 25 C -0.000173 -0.000004 -0.000000 0.000000 -0.000000 -0.000173 26 C 0.000001 0.000000 0.000000 -0.000000 0.000000 -0.000003 27 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000011 28 C 0.000005 0.000000 -0.000000 0.000000 0.000000 0.000110 29 C 0.000451 0.000001 -0.000000 0.000000 -0.000004 0.003571 30 H -0.000173 -0.000000 -0.000001 0.000000 -0.000000 -0.001080 31 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 32 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 33 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000001 34 H -0.000004 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 13 14 15 16 17 18 1 C 0.374411 -0.044221 0.006063 0.000397 0.006063 -0.044221 2 C -0.052922 -0.009433 0.000607 0.000011 -0.000112 0.004836 3 C 0.004836 0.000451 0.000005 0.000000 0.000001 -0.000173 4 C -0.000112 -0.000028 -0.000000 0.000000 -0.000000 0.000001 5 C 0.000011 -0.000022 -0.000000 0.000000 0.000000 0.000000 6 C 0.000607 -0.000324 -0.000026 -0.000000 -0.000000 0.000005 7 C -0.009433 -0.003193 -0.000324 -0.000022 -0.000028 0.000451 8 H 0.006211 0.003571 0.000110 -0.000011 -0.000003 -0.000173 9 H -0.000006 -0.000004 0.000000 0.000000 0.000000 -0.000000 10 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 11 H 0.000002 -0.000000 -0.000000 0.000000 0.000000 -0.000000 12 H 0.000039 0.000001 0.000000 0.000000 0.000000 -0.000004 13 C 4.842308 0.485724 -0.019570 -0.030205 -0.019570 0.485724 14 C 0.485724 4.992975 0.521657 -0.035382 -0.040323 -0.056355 15 C -0.019570 0.521657 4.859792 0.531946 -0.027292 -0.040323 16 C -0.030205 -0.035382 0.531946 4.838821 0.531946 -0.035382 17 C -0.019570 -0.040323 -0.027292 0.531946 4.859792 0.521657 18 C 0.485724 -0.056355 -0.040323 -0.035382 0.521657 4.992975 19 H -0.044762 0.004946 0.000188 0.004332 -0.034924 0.360717 20 H 0.003282 0.000656 0.004039 -0.036872 0.364632 -0.035322 21 H 0.000465 0.004630 -0.038171 0.364010 -0.038171 0.004630 22 H 0.003282 -0.035322 0.364632 -0.036872 0.004039 0.000656 23 H -0.044762 0.360717 -0.034924 0.004332 0.000188 0.004946 24 C -0.052922 0.004836 -0.000112 0.000011 0.000607 -0.009433 25 C -0.009433 0.000451 -0.000028 -0.000022 -0.000324 -0.003193 26 C 0.000607 0.000005 -0.000000 -0.000000 -0.000026 -0.000324 27 C 0.000011 0.000000 0.000000 0.000000 -0.000000 -0.000022 28 C -0.000112 0.000001 -0.000000 0.000000 -0.000000 -0.000028 29 C 0.004836 -0.000173 0.000001 0.000000 0.000005 0.000451 30 H 0.000039 -0.000004 0.000000 0.000000 0.000000 0.000001 31 H 0.000002 -0.000000 0.000000 0.000000 -0.000000 -0.000000 32 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 33 H -0.000006 -0.000000 0.000000 0.000000 0.000000 -0.000004 34 H 0.006211 -0.000173 -0.000003 -0.000011 0.000110 0.003571 19 20 21 22 23 24 1 C -0.009353 -0.000164 0.000002 -0.000164 -0.009353 0.374411 2 C 0.000039 0.000002 0.000000 -0.000006 0.006211 -0.052922 3 C -0.000004 -0.000000 0.000000 -0.000000 -0.000173 -0.009433 4 C 0.000000 0.000000 -0.000000 0.000000 -0.000003 0.000607 5 C 0.000000 0.000000 -0.000000 0.000000 -0.000011 0.000011 6 C 0.000000 -0.000000 0.000000 0.000000 0.000110 -0.000112 7 C 0.000001 -0.000000 0.000000 -0.000004 0.003571 0.004836 8 H -0.000000 -0.000001 0.000000 -0.000000 -0.001080 0.000039 9 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000002 10 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 11 H -0.000000 -0.000000 0.000000 -0.000000 -0.000001 -0.000006 12 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.006211 13 C -0.044762 0.003282 0.000465 0.003282 -0.044762 -0.052922 14 C 0.004946 0.000656 0.004630 -0.035322 0.360717 0.004836 15 C 0.000188 0.004039 -0.038171 0.364632 -0.034924 -0.000112 16 C 0.004332 -0.036872 0.364010 -0.036872 0.004332 0.000011 17 C -0.034924 0.364632 -0.038171 0.004039 0.000188 0.000607 18 C 0.360717 -0.035322 0.004630 0.000656 0.004946 -0.009433 19 H 0.533293 -0.004623 -0.000142 0.000014 -0.000122 0.006211 20 H -0.004623 0.525806 -0.004591 -0.000141 0.000014 -0.000006 21 H -0.000142 -0.004591 0.523401 -0.004591 -0.000142 0.000000 22 H 0.000014 -0.000141 -0.004591 0.525806 -0.004623 0.000002 23 H -0.000122 0.000014 -0.000142 -0.004623 0.533293 0.000039 24 C 0.006211 -0.000006 0.000000 0.000002 0.000039 4.842308 25 C 0.003571 -0.000004 0.000000 -0.000000 0.000001 0.485724 26 C 0.000110 0.000000 0.000000 -0.000000 0.000000 -0.019570 27 C -0.000011 0.000000 -0.000000 0.000000 0.000000 -0.030205 28 C -0.000003 0.000000 -0.000000 0.000000 0.000000 -0.019570 29 C -0.000173 -0.000000 0.000000 -0.000000 -0.000004 0.485724 30 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.044762 31 H -0.000001 -0.000000 0.000000 -0.000000 -0.000000 0.003282 32 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000465 33 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.003282 34 H -0.001080 -0.000000 0.000000 -0.000001 -0.000000 -0.044762 25 26 27 28 29 30 1 C -0.044221 0.006063 0.000397 0.006063 -0.044221 -0.009353 2 C 0.004836 -0.000112 0.000011 0.000607 -0.009433 0.006211 3 C 0.000451 -0.000028 -0.000022 -0.000324 -0.003193 0.003571 4 C 0.000005 -0.000000 -0.000000 -0.000026 -0.000324 0.000110 5 C 0.000000 0.000000 0.000000 -0.000000 -0.000022 -0.000011 6 C 0.000001 -0.000000 0.000000 -0.000000 -0.000028 -0.000003 7 C -0.000173 0.000001 0.000000 0.000005 0.000451 -0.000173 8 H -0.000004 0.000000 0.000000 0.000000 0.000001 -0.000000 9 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000001 10 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 11 H -0.000000 0.000000 0.000000 0.000000 -0.000004 -0.000000 12 H -0.000173 -0.000003 -0.000011 0.000110 0.003571 -0.001080 13 C -0.009433 0.000607 0.000011 -0.000112 0.004836 0.000039 14 C 0.000451 0.000005 0.000000 0.000001 -0.000173 -0.000004 15 C -0.000028 -0.000000 0.000000 -0.000000 0.000001 0.000000 16 C -0.000022 -0.000000 0.000000 0.000000 0.000000 0.000000 17 C -0.000324 -0.000026 -0.000000 -0.000000 0.000005 0.000000 18 C -0.003193 -0.000324 -0.000022 -0.000028 0.000451 0.000001 19 H 0.003571 0.000110 -0.000011 -0.000003 -0.000173 -0.000000 20 H -0.000004 0.000000 0.000000 0.000000 -0.000000 -0.000000 21 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 22 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 23 H 0.000001 0.000000 0.000000 0.000000 -0.000004 0.000000 24 C 0.485724 -0.019570 -0.030205 -0.019570 0.485724 -0.044762 25 C 4.992975 0.521657 -0.035382 -0.040323 -0.056355 0.004946 26 C 0.521657 4.859792 0.531946 -0.027292 -0.040323 0.000188 27 C -0.035382 0.531946 4.838821 0.531946 -0.035382 0.004332 28 C -0.040323 -0.027292 0.531946 4.859792 0.521657 -0.034924 29 C -0.056355 -0.040323 -0.035382 0.521657 4.992975 0.360717 30 H 0.004946 0.000188 0.004332 -0.034924 0.360717 0.533293 31 H 0.000656 0.004039 -0.036872 0.364632 -0.035322 -0.004623 32 H 0.004630 -0.038171 0.364010 -0.038171 0.004630 -0.000142 33 H -0.035322 0.364632 -0.036872 0.004039 0.000656 0.000014 34 H 0.360717 -0.034924 0.004332 0.000188 0.004946 -0.000122 31 32 33 34 1 C -0.000164 0.000002 -0.000164 -0.009353 2 C -0.000006 0.000000 0.000002 0.000039 3 C -0.000004 0.000000 -0.000000 0.000001 4 C 0.000000 0.000000 -0.000000 0.000000 5 C 0.000000 -0.000000 0.000000 0.000000 6 C 0.000000 -0.000000 0.000000 0.000000 7 C -0.000000 0.000000 -0.000000 -0.000004 8 H -0.000000 -0.000000 -0.000000 0.000000 9 H -0.000000 0.000000 -0.000000 -0.000000 10 H 0.000000 -0.000000 0.000000 -0.000000 11 H 0.000000 0.000000 -0.000000 -0.000000 12 H -0.000000 0.000000 -0.000001 -0.000000 13 C 0.000002 0.000000 -0.000006 0.006211 14 C -0.000000 0.000000 -0.000000 -0.000173 15 C 0.000000 -0.000000 0.000000 -0.000003 16 C 0.000000 -0.000000 0.000000 -0.000011 17 C -0.000000 0.000000 0.000000 0.000110 18 C -0.000000 0.000000 -0.000004 0.003571 19 H -0.000001 0.000000 -0.000000 -0.001080 20 H -0.000000 0.000000 0.000000 -0.000000 21 H 0.000000 -0.000000 0.000000 0.000000 22 H -0.000000 0.000000 -0.000000 -0.000001 23 H -0.000000 -0.000000 -0.000000 -0.000000 24 C 0.003282 0.000465 0.003282 -0.044762 25 C 0.000656 0.004630 -0.035322 0.360717 26 C 0.004039 -0.038171 0.364632 -0.034924 27 C -0.036872 0.364010 -0.036872 0.004332 28 C 0.364632 -0.038171 0.004039 0.000188 29 C -0.035322 0.004630 0.000656 0.004946 30 H -0.004623 -0.000142 0.000014 -0.000122 31 H 0.525806 -0.004591 -0.000141 0.000014 32 H -0.004591 0.523401 -0.004591 -0.000142 33 H -0.000141 -0.004591 0.525806 -0.004623 34 H 0.000014 -0.000142 -0.004623 0.533293 Mulliken charges: 1 1 C 0.054573 2 C 0.065207 3 C -0.155661 4 C -0.128266 5 C -0.101025 6 C -0.128266 7 C -0.155661 8 H 0.181777 9 H 0.183294 10 H 0.188671 11 H 0.183294 12 H 0.181777 13 C 0.065207 14 C -0.155661 15 C -0.128266 16 C -0.101025 17 C -0.128266 18 C -0.155661 19 H 0.181777 20 H 0.183294 21 H 0.188671 22 H 0.183294 23 H 0.181777 24 C 0.065207 25 C -0.155661 26 C -0.128266 27 C -0.101025 28 C -0.128266 29 C -0.155661 30 H 0.181777 31 H 0.183294 32 H 0.188671 33 H 0.183294 34 H 0.181777 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.054573 2 C 0.065207 3 C 0.026117 4 C 0.055028 5 C 0.087646 6 C 0.055028 7 C 0.026117 13 C 0.065207 14 C 0.026117 15 C 0.055028 16 C 0.087646 17 C 0.055028 18 C 0.026117 24 C 0.065207 25 C 0.026117 26 C 0.055028 27 C 0.087646 28 C 0.055028 29 C 0.026117 Electronic spatial extent (au): = 5019.3377 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.6207 YY= -63.6207 ZZ= -104.0266 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 13.4686 YY= 13.4686 ZZ= -26.9373 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 62.8656 ZZZ= 0.0000 XYY= 0.0000 XXY= -62.8656 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0000 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2495.6847 YYYY= -2495.6847 ZZZZ= -354.5031 XXXY= -0.0000 XXXZ= 97.2178 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -831.8949 XXZZ= -577.9935 YYZZ= -577.9935 XXYZ= -0.0000 YYXZ= -97.2178 ZZXY= -0.0000 N-N= 1.262540577799D+03 E-N=-4.202838654713D+03 KE= 7.255720440910D+02 Symmetry A KE= 4.122028621381D+02 Symmetry B KE= 3.133691819529D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-31G(d)\C19H15(1+)\BESSELMAN\10-Apr- 2020\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C19H15(+1) trity l D3\\1,1\C,0.0000000003,0.0000000005,0.\C,0.0000000003,0.0000000004,1 .4495226332\C,1.2207293632,-0.000566595,2.175601679\C,1.2150124079,0.0 148521417,3.5630322255\C,0.0000000001,0.0000000002,4.258693979\C,-1.21 50124076,-0.0148521412,3.5630322254\C,-1.2207293627,0.0005665957,2.175 6016788\H,-2.1615952412,-0.0441052521,1.6381979586\H,-2.1535181574,-0. 0450516979,4.1073669796\H,0.0000000001,0.0000000001,5.3447572511\H,2.1 535181577,0.0450516983,4.1073669798\H,2.1615952417,0.0441052528,1.6381 979589\C,-1.0466686388,0.6930524213,-0.7247613166\C,-1.6235852694,1.88 27984623,-0.2060679211\C,-2.6145274868,2.5505848419,-0.9112833602\C,-3 .0751099217,2.036186331,-2.1293469895\C,-2.5310480355,0.8565618328,-2. 6517488653\C,-1.5183236542,0.1976188784,-1.9695337578\H,-1.1208583039, -0.7332299914,-2.3588518932\H,-2.9047904897,0.4524038386,-3.5871515988 \H,-3.8593324933,2.5554598922,-2.6723786255\H,-3.0268895107,3.47526250 31,-0.5202153809\H,-1.2449556384,2.2997554609,0.7206539344\C,1.0466686 396,-0.6930524201,-0.7247613166\C,1.5183236551,-0.197618877,-1.9695337 576\C,2.5310480365,-0.8565618313,-2.6517488651\C,3.0751099227,-2.03618 63295,-2.1293469895\C,2.6145274876,-2.5505848407,-0.9112833603\C,1.623 5852701,-1.8827984612,-0.2060679213\H,1.2449556391,-2.29975546,0.72065 39342\H,3.0268895115,-3.475262502,-0.5202153811\H,3.8593324943,-2.5554 598907,-2.6723786255\H,2.9047904908,-0.4524038369,-3.5871515986\H,1.12 08583049,0.7332299929,-2.358851893\\Version=ES64L-G16RevC.01\State=1-A 1\HF=-732.8250981\RMSD=8.000e-09\RMSF=2.688e-05\Dipole=0.,0.,0.\Quadru pole=0.8570392,-10.8706427,10.0136035,-13.8285192,0.,0.\PG=D03 [O(C1), 3C2(.C1C1H1),X(C12H12)]\\@ The archive entry for this job was punched. WISDOM IS KNOWING WHAT TO DO, SKILL IS KNOWING HOW TO DO IT, AND VIRTUE IS NOT DOING IT. Job cpu time: 0 days 0 hours 11 minutes 21.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 57.9 seconds. File lengths (MBytes): RWF= 61 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 10 11:11:43 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=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-13362/473907/Gau-12459.chk" -------------------- C19H15(+1) trityl D3 -------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0000000003,0.0000000005,0. C,0,0.0000000003,0.0000000004,1.4495226332 C,0,1.2207293632,-0.000566595,2.175601679 C,0,1.2150124079,0.0148521417,3.5630322255 C,0,0.0000000001,0.0000000002,4.258693979 C,0,-1.2150124076,-0.0148521412,3.5630322254 C,0,-1.2207293627,0.0005665957,2.1756016788 H,0,-2.1615952412,-0.0441052521,1.6381979586 H,0,-2.1535181574,-0.0450516979,4.1073669796 H,0,0.0000000001,0.0000000001,5.3447572511 H,0,2.1535181577,0.0450516983,4.1073669798 H,0,2.1615952417,0.0441052528,1.6381979589 C,0,-1.0466686388,0.6930524213,-0.7247613166 C,0,-1.6235852694,1.8827984623,-0.2060679211 C,0,-2.6145274868,2.5505848419,-0.9112833602 C,0,-3.0751099217,2.036186331,-2.1293469895 C,0,-2.5310480355,0.8565618328,-2.6517488653 C,0,-1.5183236542,0.1976188784,-1.9695337578 H,0,-1.1208583039,-0.7332299914,-2.3588518932 H,0,-2.9047904897,0.4524038386,-3.5871515988 H,0,-3.8593324933,2.5554598922,-2.6723786255 H,0,-3.0268895107,3.4752625031,-0.5202153809 H,0,-1.2449556384,2.2997554609,0.7206539344 C,0,1.0466686396,-0.6930524201,-0.7247613166 C,0,1.5183236551,-0.197618877,-1.9695337576 C,0,2.5310480365,-0.8565618313,-2.6517488651 C,0,3.0751099227,-2.0361863295,-2.1293469895 C,0,2.6145274876,-2.5505848407,-0.9112833603 C,0,1.6235852701,-1.8827984612,-0.2060679213 H,0,1.2449556391,-2.29975546,0.7206539342 H,0,3.0268895115,-3.475262502,-0.5202153811 H,0,3.8593324943,-2.5554598907,-2.6723786255 H,0,2.9047904908,-0.4524038369,-3.5871515986 H,0,1.1208583049,0.7332299929,-2.358851893 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4495 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.4495 calculate D2E/DX2 analytically ! ! R3 R(1,24) 1.4495 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4203 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.4203 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3875 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.0844 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4002 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.0854 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4002 calculate D2E/DX2 analytically ! ! R11 R(5,10) 1.0861 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3875 calculate D2E/DX2 analytically ! ! R13 R(6,9) 1.0854 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.0844 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.4203 calculate D2E/DX2 analytically ! ! R16 R(13,18) 1.4203 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.3875 calculate D2E/DX2 analytically ! ! R18 R(14,23) 1.0844 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4002 calculate D2E/DX2 analytically ! ! R20 R(15,22) 1.0854 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.4002 calculate D2E/DX2 analytically ! ! R22 R(16,21) 1.0861 calculate D2E/DX2 analytically ! ! R23 R(17,18) 1.3875 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0854 calculate D2E/DX2 analytically ! ! R25 R(18,19) 1.0844 calculate D2E/DX2 analytically ! ! R26 R(24,25) 1.4203 calculate D2E/DX2 analytically ! ! R27 R(24,29) 1.4203 calculate D2E/DX2 analytically ! ! R28 R(25,26) 1.3875 calculate D2E/DX2 analytically ! ! R29 R(25,34) 1.0844 calculate D2E/DX2 analytically ! ! R30 R(26,27) 1.4002 calculate D2E/DX2 analytically ! ! R31 R(26,33) 1.0854 calculate D2E/DX2 analytically ! ! R32 R(27,28) 1.4002 calculate D2E/DX2 analytically ! ! R33 R(27,32) 1.0861 calculate D2E/DX2 analytically ! ! R34 R(28,29) 1.3875 calculate D2E/DX2 analytically ! ! R35 R(28,31) 1.0854 calculate D2E/DX2 analytically ! ! R36 R(29,30) 1.0844 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 120.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,24) 120.0 calculate D2E/DX2 analytically ! ! A3 A(13,1,24) 120.0 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.7438 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 120.7438 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 118.5124 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.5053 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 119.4934 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 119.9099 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.0179 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 119.8834 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.0975 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.4166 calculate D2E/DX2 analytically ! ! A14 A(4,5,10) 119.7917 calculate D2E/DX2 analytically ! ! A15 A(6,5,10) 119.7917 calculate D2E/DX2 analytically ! ! A16 A(5,6,7) 120.0179 calculate D2E/DX2 analytically ! ! A17 A(5,6,9) 120.0975 calculate D2E/DX2 analytically ! ! A18 A(7,6,9) 119.8834 calculate D2E/DX2 analytically ! ! A19 A(2,7,6) 120.5053 calculate D2E/DX2 analytically ! ! A20 A(2,7,8) 119.4934 calculate D2E/DX2 analytically ! ! A21 A(6,7,8) 119.9099 calculate D2E/DX2 analytically ! ! A22 A(1,13,14) 120.7438 calculate D2E/DX2 analytically ! ! A23 A(1,13,18) 120.7438 calculate D2E/DX2 analytically ! ! A24 A(14,13,18) 118.5124 calculate D2E/DX2 analytically ! ! A25 A(13,14,15) 120.5053 calculate D2E/DX2 analytically ! ! A26 A(13,14,23) 119.4934 calculate D2E/DX2 analytically ! ! A27 A(15,14,23) 119.9099 calculate D2E/DX2 analytically ! ! A28 A(14,15,16) 120.0179 calculate D2E/DX2 analytically ! ! A29 A(14,15,22) 119.8834 calculate D2E/DX2 analytically ! ! A30 A(16,15,22) 120.0975 calculate D2E/DX2 analytically ! ! A31 A(15,16,17) 120.4166 calculate D2E/DX2 analytically ! ! A32 A(15,16,21) 119.7917 calculate D2E/DX2 analytically ! ! A33 A(17,16,21) 119.7917 calculate D2E/DX2 analytically ! ! A34 A(16,17,18) 120.0179 calculate D2E/DX2 analytically ! ! A35 A(16,17,20) 120.0975 calculate D2E/DX2 analytically ! ! A36 A(18,17,20) 119.8834 calculate D2E/DX2 analytically ! ! A37 A(13,18,17) 120.5053 calculate D2E/DX2 analytically ! ! A38 A(13,18,19) 119.4934 calculate D2E/DX2 analytically ! ! A39 A(17,18,19) 119.9099 calculate D2E/DX2 analytically ! ! A40 A(1,24,25) 120.7438 calculate D2E/DX2 analytically ! ! A41 A(1,24,29) 120.7438 calculate D2E/DX2 analytically ! ! A42 A(25,24,29) 118.5124 calculate D2E/DX2 analytically ! ! A43 A(24,25,26) 120.5053 calculate D2E/DX2 analytically ! ! A44 A(24,25,34) 119.4934 calculate D2E/DX2 analytically ! ! A45 A(26,25,34) 119.9099 calculate D2E/DX2 analytically ! ! A46 A(25,26,27) 120.0179 calculate D2E/DX2 analytically ! ! A47 A(25,26,33) 119.8834 calculate D2E/DX2 analytically ! ! A48 A(27,26,33) 120.0975 calculate D2E/DX2 analytically ! ! A49 A(26,27,28) 120.4166 calculate D2E/DX2 analytically ! ! A50 A(26,27,32) 119.7917 calculate D2E/DX2 analytically ! ! A51 A(28,27,32) 119.7917 calculate D2E/DX2 analytically ! ! A52 A(27,28,29) 120.0179 calculate D2E/DX2 analytically ! ! A53 A(27,28,31) 120.0975 calculate D2E/DX2 analytically ! ! A54 A(29,28,31) 119.8834 calculate D2E/DX2 analytically ! ! A55 A(24,29,28) 120.5053 calculate D2E/DX2 analytically ! ! A56 A(24,29,30) 119.4934 calculate D2E/DX2 analytically ! ! A57 A(28,29,30) 119.9099 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) -146.516 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,7) 33.484 calculate D2E/DX2 analytically ! ! D3 D(24,1,2,3) 33.484 calculate D2E/DX2 analytically ! ! D4 D(24,1,2,7) -146.516 calculate D2E/DX2 analytically ! ! D5 D(2,1,13,14) 33.484 calculate D2E/DX2 analytically ! ! D6 D(2,1,13,18) -146.516 calculate D2E/DX2 analytically ! ! D7 D(24,1,13,14) -146.516 calculate D2E/DX2 analytically ! ! D8 D(24,1,13,18) 33.484 calculate D2E/DX2 analytically ! ! D9 D(2,1,24,25) -146.516 calculate D2E/DX2 analytically ! ! D10 D(2,1,24,29) 33.484 calculate D2E/DX2 analytically ! ! D11 D(13,1,24,25) 33.484 calculate D2E/DX2 analytically ! ! D12 D(13,1,24,29) -146.516 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 179.2611 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,12) 2.7391 calculate D2E/DX2 analytically ! ! D15 D(7,2,3,4) -0.7389 calculate D2E/DX2 analytically ! ! D16 D(7,2,3,12) -177.2609 calculate D2E/DX2 analytically ! ! D17 D(1,2,7,6) 179.2611 calculate D2E/DX2 analytically ! ! D18 D(1,2,7,8) 2.7391 calculate D2E/DX2 analytically ! ! D19 D(3,2,7,6) -0.7389 calculate D2E/DX2 analytically ! ! D20 D(3,2,7,8) -177.2609 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,5) 1.4716 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,11) -178.1252 calculate D2E/DX2 analytically ! ! D23 D(12,3,4,5) 177.9791 calculate D2E/DX2 analytically ! ! D24 D(12,3,4,11) -1.6177 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,6) -0.7386 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,10) 179.2614 calculate D2E/DX2 analytically ! ! D27 D(11,4,5,6) 178.8573 calculate D2E/DX2 analytically ! ! D28 D(11,4,5,10) -1.1427 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,7) -0.7386 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,9) 178.8573 calculate D2E/DX2 analytically ! ! D31 D(10,5,6,7) 179.2614 calculate D2E/DX2 analytically ! ! D32 D(10,5,6,9) -1.1427 calculate D2E/DX2 analytically ! ! D33 D(5,6,7,2) 1.4716 calculate D2E/DX2 analytically ! ! D34 D(5,6,7,8) 177.9791 calculate D2E/DX2 analytically ! ! D35 D(9,6,7,2) -178.1252 calculate D2E/DX2 analytically ! ! D36 D(9,6,7,8) -1.6177 calculate D2E/DX2 analytically ! ! D37 D(1,13,14,15) 179.2611 calculate D2E/DX2 analytically ! ! D38 D(1,13,14,23) 2.7391 calculate D2E/DX2 analytically ! ! D39 D(18,13,14,15) -0.7389 calculate D2E/DX2 analytically ! ! D40 D(18,13,14,23) -177.2609 calculate D2E/DX2 analytically ! ! D41 D(1,13,18,17) 179.2611 calculate D2E/DX2 analytically ! ! D42 D(1,13,18,19) 2.7391 calculate D2E/DX2 analytically ! ! D43 D(14,13,18,17) -0.7389 calculate D2E/DX2 analytically ! ! D44 D(14,13,18,19) -177.2609 calculate D2E/DX2 analytically ! ! D45 D(13,14,15,16) 1.4716 calculate D2E/DX2 analytically ! ! D46 D(13,14,15,22) -178.1252 calculate D2E/DX2 analytically ! ! D47 D(23,14,15,16) 177.9791 calculate D2E/DX2 analytically ! ! D48 D(23,14,15,22) -1.6177 calculate D2E/DX2 analytically ! ! D49 D(14,15,16,17) -0.7386 calculate D2E/DX2 analytically ! ! D50 D(14,15,16,21) 179.2614 calculate D2E/DX2 analytically ! ! D51 D(22,15,16,17) 178.8573 calculate D2E/DX2 analytically ! ! D52 D(22,15,16,21) -1.1427 calculate D2E/DX2 analytically ! ! D53 D(15,16,17,18) -0.7386 calculate D2E/DX2 analytically ! ! D54 D(15,16,17,20) 178.8573 calculate D2E/DX2 analytically ! ! D55 D(21,16,17,18) 179.2614 calculate D2E/DX2 analytically ! ! D56 D(21,16,17,20) -1.1427 calculate D2E/DX2 analytically ! ! D57 D(16,17,18,13) 1.4716 calculate D2E/DX2 analytically ! ! D58 D(16,17,18,19) 177.9791 calculate D2E/DX2 analytically ! ! D59 D(20,17,18,13) -178.1252 calculate D2E/DX2 analytically ! ! D60 D(20,17,18,19) -1.6177 calculate D2E/DX2 analytically ! ! D61 D(1,24,25,26) 179.2611 calculate D2E/DX2 analytically ! ! D62 D(1,24,25,34) 2.7391 calculate D2E/DX2 analytically ! ! D63 D(29,24,25,26) -0.7389 calculate D2E/DX2 analytically ! ! D64 D(29,24,25,34) -177.2609 calculate D2E/DX2 analytically ! ! D65 D(1,24,29,28) 179.2611 calculate D2E/DX2 analytically ! ! D66 D(1,24,29,30) 2.7391 calculate D2E/DX2 analytically ! ! D67 D(25,24,29,28) -0.7389 calculate D2E/DX2 analytically ! ! D68 D(25,24,29,30) -177.2609 calculate D2E/DX2 analytically ! ! D69 D(24,25,26,27) 1.4716 calculate D2E/DX2 analytically ! ! D70 D(24,25,26,33) -178.1252 calculate D2E/DX2 analytically ! ! D71 D(34,25,26,27) 177.9791 calculate D2E/DX2 analytically ! ! D72 D(34,25,26,33) -1.6177 calculate D2E/DX2 analytically ! ! D73 D(25,26,27,28) -0.7386 calculate D2E/DX2 analytically ! ! D74 D(25,26,27,32) 179.2614 calculate D2E/DX2 analytically ! ! D75 D(33,26,27,28) 178.8573 calculate D2E/DX2 analytically ! ! D76 D(33,26,27,32) -1.1427 calculate D2E/DX2 analytically ! ! D77 D(26,27,28,29) -0.7386 calculate D2E/DX2 analytically ! ! D78 D(26,27,28,31) 178.8573 calculate D2E/DX2 analytically ! ! D79 D(32,27,28,29) 179.2614 calculate D2E/DX2 analytically ! ! D80 D(32,27,28,31) -1.1427 calculate D2E/DX2 analytically ! ! D81 D(27,28,29,24) 1.4716 calculate D2E/DX2 analytically ! ! D82 D(27,28,29,30) 177.9791 calculate D2E/DX2 analytically ! ! D83 D(31,28,29,24) -178.1252 calculate D2E/DX2 analytically ! ! D84 D(31,28,29,30) -1.6177 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 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.449523 3 6 0 1.220729 -0.000567 2.175602 4 6 0 1.215012 0.014852 3.563032 5 6 0 0.000000 0.000000 4.258694 6 6 0 -1.215012 -0.014852 3.563032 7 6 0 -1.220729 0.000567 2.175602 8 1 0 -2.161595 -0.044105 1.638198 9 1 0 -2.153518 -0.045052 4.107367 10 1 0 0.000000 0.000000 5.344757 11 1 0 2.153518 0.045052 4.107367 12 1 0 2.161595 0.044105 1.638198 13 6 0 -1.046669 0.693052 -0.724761 14 6 0 -1.623585 1.882798 -0.206068 15 6 0 -2.614527 2.550585 -0.911283 16 6 0 -3.075110 2.036186 -2.129347 17 6 0 -2.531048 0.856562 -2.651749 18 6 0 -1.518324 0.197619 -1.969534 19 1 0 -1.120858 -0.733230 -2.358852 20 1 0 -2.904790 0.452404 -3.587152 21 1 0 -3.859332 2.555460 -2.672379 22 1 0 -3.026890 3.475263 -0.520215 23 1 0 -1.244956 2.299755 0.720654 24 6 0 1.046669 -0.693052 -0.724761 25 6 0 1.518324 -0.197619 -1.969534 26 6 0 2.531048 -0.856562 -2.651749 27 6 0 3.075110 -2.036186 -2.129347 28 6 0 2.614527 -2.550585 -0.911283 29 6 0 1.623585 -1.882798 -0.206068 30 1 0 1.244956 -2.299755 0.720654 31 1 0 3.026890 -3.475263 -0.520215 32 1 0 3.859332 -2.555460 -2.672379 33 1 0 2.904790 -0.452404 -3.587152 34 1 0 1.120858 0.733230 -2.358852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449523 0.000000 3 C 2.494679 1.420342 0.000000 4 C 3.764528 2.437909 1.387528 0.000000 5 C 4.258694 2.809171 2.414426 1.400150 0.000000 6 C 3.764528 2.437909 2.803213 2.430206 1.400150 7 C 2.494679 1.420342 2.441459 2.803213 2.414426 8 H 2.712588 2.170262 3.425028 3.887151 3.397269 9 H 4.637902 3.421083 3.888347 3.412754 2.159298 10 H 5.344757 3.895235 3.396134 2.156622 1.086063 11 H 4.637902 3.421083 2.145668 1.085360 2.159298 12 H 2.712588 2.170262 1.084448 2.145195 3.397269 13 C 1.449523 2.510647 3.746239 4.894929 5.139131 14 C 2.494679 2.986962 4.160474 5.074739 5.110289 15 C 3.764528 4.349097 5.544946 6.412084 6.330079 16 C 4.258694 5.139131 6.413671 7.409057 7.376274 17 C 3.764528 4.894929 6.173639 7.305132 7.409057 18 C 2.494679 3.746239 4.972307 6.173639 6.413671 19 H 2.712588 4.037037 5.155686 6.409729 6.751730 20 H 4.637902 5.831858 7.101720 8.263737 8.378530 21 H 5.344757 6.197975 7.472832 8.431134 8.334542 22 H 4.637902 5.011924 6.114825 6.829428 6.639088 23 H 2.712588 2.714782 3.672595 4.399016 4.399604 24 C 1.449523 2.510647 2.986962 4.349097 5.139131 25 C 2.494679 3.746239 4.160474 5.544946 6.413671 26 C 3.764528 4.894929 5.074739 6.412084 7.409057 27 C 4.258694 5.139131 5.110289 6.330079 7.376274 28 C 3.764528 4.349097 4.239590 5.344119 6.330079 29 C 2.494679 2.986962 3.062261 4.239590 5.110289 30 H 2.712588 2.714782 2.720979 3.665709 4.399604 31 H 4.637902 5.011924 4.754278 5.668925 6.639088 32 H 5.344757 6.197975 6.082156 7.244258 8.334542 33 H 4.637902 5.831858 6.020759 7.361984 8.378530 34 H 2.712588 4.037037 4.594529 5.966041 6.751730 6 7 8 9 10 6 C 0.000000 7 C 1.387528 0.000000 8 H 2.145195 1.084448 0.000000 9 H 1.085360 2.145668 2.469182 0.000000 10 H 2.156622 3.396134 4.291040 2.484110 0.000000 11 H 3.412754 3.888347 4.972419 4.307979 2.484110 12 H 3.887151 3.425028 4.324090 4.972419 4.291040 13 C 4.349097 2.986962 2.714782 5.011924 6.197975 14 C 4.239590 3.062261 2.720979 4.754278 6.082156 15 C 5.344119 4.239590 3.665709 5.668925 7.244258 16 C 6.330079 5.110289 4.399604 6.639088 8.334542 17 C 6.412084 5.074739 4.399016 6.829428 8.431134 18 C 5.544946 4.160474 3.672595 6.114825 7.472832 19 H 5.966041 4.594529 4.187414 6.584221 7.819178 20 H 7.361984 6.020759 5.301239 7.747095 9.403269 21 H 7.244258 6.082156 5.312356 7.459049 9.257391 22 H 5.668925 4.754278 4.218226 5.879618 7.459049 23 H 3.665709 2.720979 2.678768 4.218226 5.312356 24 C 4.894929 3.746239 4.037037 5.831858 6.197975 25 C 6.173639 4.972307 5.155686 7.101720 7.472832 26 C 7.305132 6.173639 6.409729 8.263737 8.431134 27 C 7.409057 6.413671 6.751730 8.378530 8.334542 28 C 6.412084 5.544946 5.966041 7.361984 7.244258 29 C 5.074739 4.160474 4.594529 6.020759 6.082156 30 H 4.399016 3.672595 4.187414 5.301239 5.312356 31 H 6.829428 6.114825 6.584221 7.747095 7.459049 32 H 8.431134 7.472832 7.819178 9.403269 9.257391 33 H 8.263737 7.101720 7.289667 9.217268 9.403269 34 H 6.409729 5.155686 5.230216 7.289667 7.819178 11 12 13 14 15 11 H 0.000000 12 H 2.469182 0.000000 13 C 5.831858 4.037037 0.000000 14 C 6.020759 4.594529 1.420342 0.000000 15 C 7.361984 5.966041 2.437909 1.387528 0.000000 16 C 8.378530 6.751730 2.809171 2.414426 1.400150 17 C 8.263737 6.409729 2.437909 2.803213 2.430206 18 C 7.101720 5.155686 1.420342 2.441459 2.803213 19 H 7.289667 5.230216 2.170262 3.425028 3.887151 20 H 9.217268 7.289667 3.421083 3.888347 3.412754 21 H 9.403269 7.819178 3.895235 3.396134 2.156622 22 H 7.747095 6.584221 3.421083 2.145668 1.085360 23 H 5.301239 4.187414 2.170262 1.084448 2.145195 24 C 5.011924 2.714782 2.510647 3.746239 4.894929 25 C 6.114825 3.672595 2.986962 4.160474 5.074739 26 C 6.829428 4.399016 4.349097 5.544946 6.412084 27 C 6.639088 4.399604 5.139131 6.413671 7.409057 28 C 5.668925 3.665709 4.894929 6.173639 7.305132 29 C 4.754278 2.720979 3.746239 4.972307 6.173639 30 H 4.218226 2.678768 4.037037 5.155686 6.409729 31 H 5.879618 4.218226 5.831858 7.101720 8.263737 32 H 7.459049 5.312356 6.197975 7.472832 8.431134 33 H 7.747095 5.301239 5.011924 6.114825 6.829428 34 H 6.584221 4.187414 2.714782 3.672595 4.399016 16 17 18 19 20 16 C 0.000000 17 C 1.400150 0.000000 18 C 2.414426 1.387528 0.000000 19 H 3.397269 2.145195 1.084448 0.000000 20 H 2.159298 1.085360 2.145668 2.469182 0.000000 21 H 1.086063 2.156622 3.396134 4.291040 2.484110 22 H 2.159298 3.412754 3.888347 4.972419 4.307979 23 H 3.397269 3.887151 3.425028 4.324090 4.972419 24 C 5.139131 4.349097 2.986962 2.714782 5.011924 25 C 5.110289 4.239590 3.062261 2.720979 4.754278 26 C 6.330079 5.344119 4.239590 3.665709 5.668925 27 C 7.376274 6.330079 5.110289 4.399604 6.639088 28 C 7.409057 6.412084 5.074739 4.399016 6.829428 29 C 6.413671 5.544946 4.160474 3.672595 6.114825 30 H 6.751730 5.966041 4.594529 4.187414 6.584221 31 H 8.378530 7.361984 6.020759 5.301239 7.747095 32 H 8.334542 7.244258 6.082156 5.312356 7.459049 33 H 6.639088 5.668925 4.754278 4.218226 5.879618 34 H 4.399604 3.665709 2.720979 2.678768 4.218226 21 22 23 24 25 21 H 0.000000 22 H 2.484110 0.000000 23 H 4.291040 2.469182 0.000000 24 C 6.197975 5.831858 4.037037 0.000000 25 C 6.082156 6.020759 4.594529 1.420342 0.000000 26 C 7.244258 7.361984 5.966041 2.437909 1.387528 27 C 8.334542 8.378530 6.751730 2.809171 2.414426 28 C 8.431134 8.263737 6.409729 2.437909 2.803213 29 C 7.472832 7.101720 5.155686 1.420342 2.441459 30 H 7.819178 7.289667 5.230216 2.170262 3.425028 31 H 9.403269 9.217268 7.289667 3.421083 3.888347 32 H 9.257391 9.403269 7.819178 3.895235 3.396134 33 H 7.459049 7.747095 6.584221 3.421083 2.145668 34 H 5.312356 5.301239 4.187414 2.170262 1.084448 26 27 28 29 30 26 C 0.000000 27 C 1.400150 0.000000 28 C 2.430206 1.400150 0.000000 29 C 2.803213 2.414426 1.387528 0.000000 30 H 3.887151 3.397269 2.145195 1.084448 0.000000 31 H 3.412754 2.159298 1.085360 2.145668 2.469182 32 H 2.156622 1.086063 2.156622 3.396134 4.291040 33 H 1.085360 2.159298 3.412754 3.888347 4.972419 34 H 2.145195 3.397269 3.887151 3.425028 4.324090 31 32 33 34 31 H 0.000000 32 H 2.484110 0.000000 33 H 4.307979 2.484110 0.000000 34 H 4.972419 4.291040 2.469182 0.000000 Stoichiometry C19H15(1+) Framework group D3[O(C),3C2(.CCH),X(C12H12)] Deg. of freedom 15 Full point group D3 NOp 6 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 1.449523 -0.000000 3 6 0 -1.018137 2.175602 0.673481 4 6 0 -1.004858 3.563032 0.683181 5 6 0 0.000000 4.258694 -0.000000 6 6 0 1.004858 3.563032 -0.683181 7 6 0 1.018137 2.175602 -0.673481 8 1 0 1.777954 1.638198 -1.230171 9 1 0 1.770696 4.107367 -1.226501 10 1 0 0.000000 5.344757 -0.000000 11 1 0 -1.770696 4.107367 1.226501 12 1 0 -1.777954 1.638198 1.230171 13 6 0 1.255323 -0.724761 -0.000000 14 6 0 2.393195 -0.206068 0.673481 15 6 0 3.588106 -0.911283 0.683181 16 6 0 3.688137 -2.129347 -0.000000 17 6 0 2.583247 -2.651749 -0.683181 18 6 0 1.375058 -1.969534 -0.673481 19 1 0 0.529744 -2.358852 -1.230171 20 1 0 2.671736 -3.587152 -1.226501 21 1 0 4.628696 -2.672379 -0.000000 22 1 0 4.442432 -0.520215 1.226501 23 1 0 2.307698 0.720654 1.230171 24 6 0 -1.255323 -0.724761 -0.000000 25 6 0 -1.375058 -1.969534 0.673481 26 6 0 -2.583247 -2.651749 0.683181 27 6 0 -3.688137 -2.129347 -0.000000 28 6 0 -3.588106 -0.911283 -0.683181 29 6 0 -2.393195 -0.206068 -0.673481 30 1 0 -2.307698 0.720654 -1.230171 31 1 0 -4.442432 -0.520215 -1.226501 32 1 0 -4.628696 -2.672379 -0.000000 33 1 0 -2.671736 -3.587152 1.226501 34 1 0 -0.529744 -2.358852 1.230171 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3975535 0.3975535 0.2129324 Standard basis: 6-31G(d) (6D, 7F) There are 163 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted cartesian basis functions of B symmetry. There are 163 symmetry adapted basis functions of A symmetry. There are 152 symmetry adapted basis functions of B symmetry. 315 basis functions, 592 primitive gaussians, 315 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1262.5405777993 Hartrees. NAtoms= 34 NActive= 34 NUniq= 8 SFac= 4.00D+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= 315 RedAO= T EigKep= 4.61D-04 NBF= 163 152 NBsUse= 315 1.00D-06 EigRej= -1.00D+00 NBFU= 163 152 Initial guess from the checkpoint file: "/scratch/webmo-13362/473907/Gau-12459.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 (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A2) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (A2) (A1) (E) (E) (E) (E) Virtual (A2) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (E) (E) (A2) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A2) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A2) (A1) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (A2) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (A1) (A2) (E) (E) (A2) (E) (E) (E) (E) (A2) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (A2) (E) (E) (E) (E) (E) (E) (A1) (A2) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) 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) = -732.825098122 A.U. after 1 cycles NFock= 1 Conv=0.21D-08 -V/T= 2.0100 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 315 NBasis= 315 NAE= 64 NBE= 64 NFC= 0 NFV= 0 NROrb= 315 NOA= 64 NOB= 64 NVA= 251 NVB= 251 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 35 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=1111111111111111111111111111111111 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 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 5.95D-14 3.70D-09 XBig12= 5.60D+02 1.55D+01. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 5.95D-14 3.70D-09 XBig12= 1.08D+02 3.16D+00. 27 vectors produced by pass 2 Test12= 5.95D-14 3.70D-09 XBig12= 1.13D+01 8.42D-01. 27 vectors produced by pass 3 Test12= 5.95D-14 3.70D-09 XBig12= 9.11D-01 1.71D-01. 27 vectors produced by pass 4 Test12= 5.95D-14 3.70D-09 XBig12= 2.75D-02 2.47D-02. 27 vectors produced by pass 5 Test12= 5.95D-14 3.70D-09 XBig12= 5.11D-04 2.56D-03. 26 vectors produced by pass 6 Test12= 5.95D-14 3.70D-09 XBig12= 4.52D-06 2.70D-04. 18 vectors produced by pass 7 Test12= 5.95D-14 3.70D-09 XBig12= 4.38D-08 2.36D-05. 8 vectors produced by pass 8 Test12= 5.95D-14 3.70D-09 XBig12= 3.78D-10 1.76D-06. 3 vectors produced by pass 9 Test12= 5.95D-14 3.70D-09 XBig12= 1.32D-12 1.15D-07. 2 vectors produced by pass 10 Test12= 5.95D-14 3.70D-09 XBig12= 6.87D-15 8.53D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 219 with 27 vectors. Isotropic polarizability for W= 0.000000 224.23 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 (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A2) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (A2) (A1) (E) (E) (E) (E) Virtual (A2) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (E) (E) (A2) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A2) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A2) (A1) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (A2) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (A1) (A2) (E) (E) (A2) (E) (E) (E) (E) (A2) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (A2) (E) (E) (E) (E) (E) (E) (A1) (A2) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.39831 -10.35138 -10.35138 -10.35137 -10.33952 Alpha occ. eigenvalues -- -10.33951 -10.33951 -10.33950 -10.33950 -10.33950 Alpha occ. eigenvalues -- -10.33626 -10.33626 -10.33626 -10.32676 -10.32676 Alpha occ. eigenvalues -- -10.32676 -10.32675 -10.32675 -10.32675 -1.02668 Alpha occ. eigenvalues -- -0.99299 -0.99299 -0.94783 -0.89419 -0.89419 Alpha occ. eigenvalues -- -0.88404 -0.88077 -0.88077 -0.81730 -0.75779 Alpha occ. eigenvalues -- -0.75779 -0.73637 -0.73637 -0.73635 -0.69734 Alpha occ. eigenvalues -- -0.65978 -0.65978 -0.63735 -0.60886 -0.60886 Alpha occ. eigenvalues -- -0.59188 -0.58652 -0.58652 -0.57456 -0.56136 Alpha occ. eigenvalues -- -0.56028 -0.56028 -0.55430 -0.55430 -0.51081 Alpha occ. eigenvalues -- -0.50312 -0.50312 -0.50213 -0.48980 -0.48980 Alpha occ. eigenvalues -- -0.48282 -0.47430 -0.47430 -0.43410 -0.39731 Alpha occ. eigenvalues -- -0.39232 -0.39232 -0.38541 -0.38541 Alpha virt. eigenvalues -- -0.25813 -0.15314 -0.15314 -0.14939 -0.13014 Alpha virt. eigenvalues -- -0.13014 -0.08449 -0.02641 -0.02192 -0.02192 Alpha virt. eigenvalues -- 0.00909 0.00909 0.02001 0.02001 0.02301 Alpha virt. eigenvalues -- 0.03255 0.03770 0.03770 0.05016 0.06411 Alpha virt. eigenvalues -- 0.06411 0.07074 0.07300 0.07300 0.07337 Alpha virt. eigenvalues -- 0.12244 0.12294 0.12294 0.15271 0.15698 Alpha virt. eigenvalues -- 0.15698 0.17113 0.17113 0.17642 0.18847 Alpha virt. eigenvalues -- 0.18847 0.22028 0.22677 0.27319 0.27319 Alpha virt. eigenvalues -- 0.32558 0.32558 0.32959 0.38135 0.38135 Alpha virt. eigenvalues -- 0.38813 0.39914 0.40026 0.40026 0.40650 Alpha virt. eigenvalues -- 0.41779 0.41779 0.42016 0.43303 0.44637 Alpha virt. eigenvalues -- 0.44637 0.45026 0.45753 0.45753 0.46786 Alpha virt. eigenvalues -- 0.46977 0.46977 0.47371 0.47371 0.47638 Alpha virt. eigenvalues -- 0.48692 0.48770 0.48931 0.48931 0.49448 Alpha virt. eigenvalues -- 0.49448 0.50493 0.50493 0.51162 0.52747 Alpha virt. eigenvalues -- 0.52747 0.53786 0.56696 0.56696 0.64009 Alpha virt. eigenvalues -- 0.64283 0.64283 0.67510 0.67510 0.68734 Alpha virt. eigenvalues -- 0.68840 0.71161 0.71161 0.71308 0.71842 Alpha virt. eigenvalues -- 0.71842 0.72418 0.74012 0.74012 0.74644 Alpha virt. eigenvalues -- 0.75644 0.75644 0.78315 0.78698 0.78698 Alpha virt. eigenvalues -- 0.81567 0.81567 0.82128 0.83904 0.83904 Alpha virt. eigenvalues -- 0.86412 0.87357 0.88771 0.88771 0.89567 Alpha virt. eigenvalues -- 0.92720 0.92720 0.94762 0.95847 0.95847 Alpha virt. eigenvalues -- 0.99508 1.02072 1.02072 1.03012 1.03486 Alpha virt. eigenvalues -- 1.03486 1.05378 1.05378 1.06672 1.12838 Alpha virt. eigenvalues -- 1.12838 1.13097 1.16956 1.16956 1.20897 Alpha virt. eigenvalues -- 1.27219 1.27481 1.28401 1.28401 1.31065 Alpha virt. eigenvalues -- 1.31511 1.31511 1.33320 1.33320 1.33787 Alpha virt. eigenvalues -- 1.34836 1.34836 1.35504 1.36335 1.36335 Alpha virt. eigenvalues -- 1.36823 1.38651 1.38651 1.40600 1.47809 Alpha virt. eigenvalues -- 1.47809 1.55393 1.58862 1.63794 1.63794 Alpha virt. eigenvalues -- 1.65959 1.65959 1.68878 1.71797 1.73075 Alpha virt. eigenvalues -- 1.73075 1.77319 1.77319 1.77871 1.78153 Alpha virt. eigenvalues -- 1.78153 1.79854 1.82033 1.82033 1.84278 Alpha virt. eigenvalues -- 1.84280 1.84280 1.90679 1.91871 1.91871 Alpha virt. eigenvalues -- 1.97193 1.99039 1.99039 1.99882 1.99882 Alpha virt. eigenvalues -- 2.00462 2.00914 2.02251 2.02251 2.02502 Alpha virt. eigenvalues -- 2.03785 2.06902 2.06902 2.10486 2.10486 Alpha virt. eigenvalues -- 2.14904 2.14904 2.15825 2.16823 2.17820 Alpha virt. eigenvalues -- 2.17820 2.18235 2.25498 2.25498 2.28815 Alpha virt. eigenvalues -- 2.34405 2.34405 2.41651 2.41651 2.46313 Alpha virt. eigenvalues -- 2.46724 2.46724 2.48493 2.50011 2.50011 Alpha virt. eigenvalues -- 2.50476 2.53310 2.56115 2.58678 2.58678 Alpha virt. eigenvalues -- 2.59769 2.59769 2.60196 2.62086 2.62086 Alpha virt. eigenvalues -- 2.63875 2.67305 2.67305 2.74768 2.78940 Alpha virt. eigenvalues -- 2.78940 2.86341 3.04398 3.04398 3.24925 Alpha virt. eigenvalues -- 3.27775 3.27775 3.95124 3.95124 3.95537 Alpha virt. eigenvalues -- 3.99112 3.99159 3.99159 4.02777 4.02970 Alpha virt. eigenvalues -- 4.02970 4.08828 4.20012 4.20012 4.22199 Alpha virt. eigenvalues -- 4.22413 4.22413 4.32725 4.52936 4.52936 Alpha virt. eigenvalues -- 4.63818 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.107043 0.374411 -0.044221 0.006063 0.000397 0.006063 2 C 0.374411 4.842308 0.485724 -0.019570 -0.030205 -0.019570 3 C -0.044221 0.485724 4.992976 0.521657 -0.035382 -0.040323 4 C 0.006063 -0.019570 0.521657 4.859792 0.531946 -0.027292 5 C 0.000397 -0.030205 -0.035382 0.531946 4.838820 0.531946 6 C 0.006063 -0.019570 -0.040323 -0.027292 0.531946 4.859792 7 C -0.044221 0.485724 -0.056355 -0.040323 -0.035382 0.521657 8 H -0.009353 -0.044762 0.004946 0.000188 0.004332 -0.034924 9 H -0.000164 0.003282 0.000656 0.004039 -0.036872 0.364632 10 H 0.000002 0.000465 0.004630 -0.038171 0.364010 -0.038171 11 H -0.000164 0.003282 -0.035322 0.364632 -0.036872 0.004039 12 H -0.009353 -0.044762 0.360717 -0.034924 0.004332 0.000188 13 C 0.374411 -0.052922 0.004836 -0.000112 0.000011 0.000607 14 C -0.044221 -0.009433 0.000451 -0.000028 -0.000022 -0.000324 15 C 0.006063 0.000607 0.000005 -0.000000 -0.000000 -0.000026 16 C 0.000397 0.000011 0.000000 0.000000 0.000000 -0.000000 17 C 0.006063 -0.000112 0.000001 -0.000000 0.000000 -0.000000 18 C -0.044221 0.004836 -0.000173 0.000001 0.000000 0.000005 19 H -0.009353 0.000039 -0.000004 0.000000 0.000000 0.000000 20 H -0.000164 0.000002 -0.000000 0.000000 0.000000 -0.000000 21 H 0.000002 0.000000 0.000000 -0.000000 -0.000000 0.000000 22 H -0.000164 -0.000006 -0.000000 0.000000 0.000000 0.000000 23 H -0.009353 0.006211 -0.000173 -0.000003 -0.000011 0.000110 24 C 0.374411 -0.052922 -0.009433 0.000607 0.000011 -0.000112 25 C -0.044221 0.004836 0.000451 0.000005 0.000000 0.000001 26 C 0.006063 -0.000112 -0.000028 -0.000000 0.000000 -0.000000 27 C 0.000397 0.000011 -0.000022 -0.000000 0.000000 0.000000 28 C 0.006063 0.000607 -0.000324 -0.000026 -0.000000 -0.000000 29 C -0.044221 -0.009433 -0.003193 -0.000324 -0.000022 -0.000028 30 H -0.009353 0.006211 0.003571 0.000110 -0.000011 -0.000003 31 H -0.000164 -0.000006 -0.000004 0.000000 0.000000 0.000000 32 H 0.000002 0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000164 0.000002 -0.000000 -0.000000 0.000000 0.000000 34 H -0.009353 0.000039 0.000001 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C -0.044221 -0.009353 -0.000164 0.000002 -0.000164 -0.009353 2 C 0.485724 -0.044762 0.003282 0.000465 0.003282 -0.044762 3 C -0.056355 0.004946 0.000656 0.004630 -0.035322 0.360717 4 C -0.040323 0.000188 0.004039 -0.038171 0.364632 -0.034924 5 C -0.035382 0.004332 -0.036872 0.364010 -0.036872 0.004332 6 C 0.521657 -0.034924 0.364632 -0.038171 0.004039 0.000188 7 C 4.992976 0.360717 -0.035322 0.004630 0.000656 0.004946 8 H 0.360717 0.533293 -0.004623 -0.000142 0.000014 -0.000122 9 H -0.035322 -0.004623 0.525806 -0.004591 -0.000141 0.000014 10 H 0.004630 -0.000142 -0.004591 0.523401 -0.004591 -0.000142 11 H 0.000656 0.000014 -0.000141 -0.004591 0.525806 -0.004623 12 H 0.004946 -0.000122 0.000014 -0.000142 -0.004623 0.533293 13 C -0.009433 0.006211 -0.000006 0.000000 0.000002 0.000039 14 C -0.003193 0.003571 -0.000004 0.000000 -0.000000 0.000001 15 C -0.000324 0.000110 0.000000 0.000000 -0.000000 0.000000 16 C -0.000022 -0.000011 0.000000 -0.000000 0.000000 0.000000 17 C -0.000028 -0.000003 0.000000 -0.000000 0.000000 0.000000 18 C 0.000451 -0.000173 -0.000000 0.000000 -0.000000 -0.000004 19 H 0.000001 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 20 H -0.000000 -0.000001 -0.000000 0.000000 -0.000000 -0.000000 21 H 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H -0.000004 -0.000000 0.000000 0.000000 -0.000000 -0.000000 23 H 0.003571 -0.001080 -0.000000 0.000000 -0.000001 -0.000000 24 C 0.004836 0.000039 0.000002 0.000000 -0.000006 0.006211 25 C -0.000173 -0.000004 -0.000000 0.000000 -0.000000 -0.000173 26 C 0.000001 0.000000 0.000000 -0.000000 0.000000 -0.000003 27 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000011 28 C 0.000005 0.000000 -0.000000 0.000000 0.000000 0.000110 29 C 0.000451 0.000001 -0.000000 0.000000 -0.000004 0.003571 30 H -0.000173 -0.000000 -0.000001 0.000000 -0.000000 -0.001080 31 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 32 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 33 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000001 34 H -0.000004 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 13 14 15 16 17 18 1 C 0.374411 -0.044221 0.006063 0.000397 0.006063 -0.044221 2 C -0.052922 -0.009433 0.000607 0.000011 -0.000112 0.004836 3 C 0.004836 0.000451 0.000005 0.000000 0.000001 -0.000173 4 C -0.000112 -0.000028 -0.000000 0.000000 -0.000000 0.000001 5 C 0.000011 -0.000022 -0.000000 0.000000 0.000000 0.000000 6 C 0.000607 -0.000324 -0.000026 -0.000000 -0.000000 0.000005 7 C -0.009433 -0.003193 -0.000324 -0.000022 -0.000028 0.000451 8 H 0.006211 0.003571 0.000110 -0.000011 -0.000003 -0.000173 9 H -0.000006 -0.000004 0.000000 0.000000 0.000000 -0.000000 10 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 11 H 0.000002 -0.000000 -0.000000 0.000000 0.000000 -0.000000 12 H 0.000039 0.000001 0.000000 0.000000 0.000000 -0.000004 13 C 4.842308 0.485724 -0.019570 -0.030205 -0.019570 0.485724 14 C 0.485724 4.992976 0.521657 -0.035382 -0.040323 -0.056355 15 C -0.019570 0.521657 4.859792 0.531946 -0.027292 -0.040323 16 C -0.030205 -0.035382 0.531946 4.838820 0.531946 -0.035382 17 C -0.019570 -0.040323 -0.027292 0.531946 4.859792 0.521657 18 C 0.485724 -0.056355 -0.040323 -0.035382 0.521657 4.992976 19 H -0.044762 0.004946 0.000188 0.004332 -0.034924 0.360717 20 H 0.003282 0.000656 0.004039 -0.036872 0.364632 -0.035322 21 H 0.000465 0.004630 -0.038171 0.364010 -0.038171 0.004630 22 H 0.003282 -0.035322 0.364632 -0.036872 0.004039 0.000656 23 H -0.044762 0.360717 -0.034924 0.004332 0.000188 0.004946 24 C -0.052922 0.004836 -0.000112 0.000011 0.000607 -0.009433 25 C -0.009433 0.000451 -0.000028 -0.000022 -0.000324 -0.003193 26 C 0.000607 0.000005 -0.000000 -0.000000 -0.000026 -0.000324 27 C 0.000011 0.000000 0.000000 0.000000 -0.000000 -0.000022 28 C -0.000112 0.000001 -0.000000 0.000000 -0.000000 -0.000028 29 C 0.004836 -0.000173 0.000001 0.000000 0.000005 0.000451 30 H 0.000039 -0.000004 0.000000 0.000000 0.000000 0.000001 31 H 0.000002 -0.000000 0.000000 0.000000 -0.000000 -0.000000 32 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 33 H -0.000006 -0.000000 0.000000 0.000000 0.000000 -0.000004 34 H 0.006211 -0.000173 -0.000003 -0.000011 0.000110 0.003571 19 20 21 22 23 24 1 C -0.009353 -0.000164 0.000002 -0.000164 -0.009353 0.374411 2 C 0.000039 0.000002 0.000000 -0.000006 0.006211 -0.052922 3 C -0.000004 -0.000000 0.000000 -0.000000 -0.000173 -0.009433 4 C 0.000000 0.000000 -0.000000 0.000000 -0.000003 0.000607 5 C 0.000000 0.000000 -0.000000 0.000000 -0.000011 0.000011 6 C 0.000000 -0.000000 0.000000 0.000000 0.000110 -0.000112 7 C 0.000001 -0.000000 0.000000 -0.000004 0.003571 0.004836 8 H -0.000000 -0.000001 0.000000 -0.000000 -0.001080 0.000039 9 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000002 10 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 11 H -0.000000 -0.000000 0.000000 -0.000000 -0.000001 -0.000006 12 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.006211 13 C -0.044762 0.003282 0.000465 0.003282 -0.044762 -0.052922 14 C 0.004946 0.000656 0.004630 -0.035322 0.360717 0.004836 15 C 0.000188 0.004039 -0.038171 0.364632 -0.034924 -0.000112 16 C 0.004332 -0.036872 0.364010 -0.036872 0.004332 0.000011 17 C -0.034924 0.364632 -0.038171 0.004039 0.000188 0.000607 18 C 0.360717 -0.035322 0.004630 0.000656 0.004946 -0.009433 19 H 0.533293 -0.004623 -0.000142 0.000014 -0.000122 0.006211 20 H -0.004623 0.525806 -0.004591 -0.000141 0.000014 -0.000006 21 H -0.000142 -0.004591 0.523401 -0.004591 -0.000142 0.000000 22 H 0.000014 -0.000141 -0.004591 0.525806 -0.004623 0.000002 23 H -0.000122 0.000014 -0.000142 -0.004623 0.533293 0.000039 24 C 0.006211 -0.000006 0.000000 0.000002 0.000039 4.842308 25 C 0.003571 -0.000004 0.000000 -0.000000 0.000001 0.485724 26 C 0.000110 0.000000 0.000000 -0.000000 0.000000 -0.019570 27 C -0.000011 0.000000 -0.000000 0.000000 0.000000 -0.030205 28 C -0.000003 0.000000 -0.000000 0.000000 0.000000 -0.019570 29 C -0.000173 -0.000000 0.000000 -0.000000 -0.000004 0.485724 30 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.044762 31 H -0.000001 -0.000000 0.000000 -0.000000 -0.000000 0.003282 32 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000465 33 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.003282 34 H -0.001080 -0.000000 0.000000 -0.000001 -0.000000 -0.044762 25 26 27 28 29 30 1 C -0.044221 0.006063 0.000397 0.006063 -0.044221 -0.009353 2 C 0.004836 -0.000112 0.000011 0.000607 -0.009433 0.006211 3 C 0.000451 -0.000028 -0.000022 -0.000324 -0.003193 0.003571 4 C 0.000005 -0.000000 -0.000000 -0.000026 -0.000324 0.000110 5 C 0.000000 0.000000 0.000000 -0.000000 -0.000022 -0.000011 6 C 0.000001 -0.000000 0.000000 -0.000000 -0.000028 -0.000003 7 C -0.000173 0.000001 0.000000 0.000005 0.000451 -0.000173 8 H -0.000004 0.000000 0.000000 0.000000 0.000001 -0.000000 9 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000001 10 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 11 H -0.000000 0.000000 0.000000 0.000000 -0.000004 -0.000000 12 H -0.000173 -0.000003 -0.000011 0.000110 0.003571 -0.001080 13 C -0.009433 0.000607 0.000011 -0.000112 0.004836 0.000039 14 C 0.000451 0.000005 0.000000 0.000001 -0.000173 -0.000004 15 C -0.000028 -0.000000 0.000000 -0.000000 0.000001 0.000000 16 C -0.000022 -0.000000 0.000000 0.000000 0.000000 0.000000 17 C -0.000324 -0.000026 -0.000000 -0.000000 0.000005 0.000000 18 C -0.003193 -0.000324 -0.000022 -0.000028 0.000451 0.000001 19 H 0.003571 0.000110 -0.000011 -0.000003 -0.000173 -0.000000 20 H -0.000004 0.000000 0.000000 0.000000 -0.000000 -0.000000 21 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 22 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 23 H 0.000001 0.000000 0.000000 0.000000 -0.000004 0.000000 24 C 0.485724 -0.019570 -0.030205 -0.019570 0.485724 -0.044762 25 C 4.992976 0.521657 -0.035382 -0.040323 -0.056355 0.004946 26 C 0.521657 4.859792 0.531946 -0.027292 -0.040323 0.000188 27 C -0.035382 0.531946 4.838820 0.531946 -0.035382 0.004332 28 C -0.040323 -0.027292 0.531946 4.859792 0.521657 -0.034924 29 C -0.056355 -0.040323 -0.035382 0.521657 4.992976 0.360717 30 H 0.004946 0.000188 0.004332 -0.034924 0.360717 0.533293 31 H 0.000656 0.004039 -0.036872 0.364632 -0.035322 -0.004623 32 H 0.004630 -0.038171 0.364010 -0.038171 0.004630 -0.000142 33 H -0.035322 0.364632 -0.036872 0.004039 0.000656 0.000014 34 H 0.360717 -0.034924 0.004332 0.000188 0.004946 -0.000122 31 32 33 34 1 C -0.000164 0.000002 -0.000164 -0.009353 2 C -0.000006 0.000000 0.000002 0.000039 3 C -0.000004 0.000000 -0.000000 0.000001 4 C 0.000000 0.000000 -0.000000 0.000000 5 C 0.000000 -0.000000 0.000000 0.000000 6 C 0.000000 -0.000000 0.000000 0.000000 7 C -0.000000 0.000000 -0.000000 -0.000004 8 H -0.000000 -0.000000 -0.000000 0.000000 9 H -0.000000 0.000000 -0.000000 -0.000000 10 H 0.000000 -0.000000 0.000000 -0.000000 11 H 0.000000 0.000000 -0.000000 -0.000000 12 H -0.000000 0.000000 -0.000001 -0.000000 13 C 0.000002 0.000000 -0.000006 0.006211 14 C -0.000000 0.000000 -0.000000 -0.000173 15 C 0.000000 -0.000000 0.000000 -0.000003 16 C 0.000000 -0.000000 0.000000 -0.000011 17 C -0.000000 0.000000 0.000000 0.000110 18 C -0.000000 0.000000 -0.000004 0.003571 19 H -0.000001 0.000000 -0.000000 -0.001080 20 H -0.000000 0.000000 0.000000 -0.000000 21 H 0.000000 -0.000000 0.000000 0.000000 22 H -0.000000 0.000000 -0.000000 -0.000001 23 H -0.000000 -0.000000 -0.000000 -0.000000 24 C 0.003282 0.000465 0.003282 -0.044762 25 C 0.000656 0.004630 -0.035322 0.360717 26 C 0.004039 -0.038171 0.364632 -0.034924 27 C -0.036872 0.364010 -0.036872 0.004332 28 C 0.364632 -0.038171 0.004039 0.000188 29 C -0.035322 0.004630 0.000656 0.004946 30 H -0.004623 -0.000142 0.000014 -0.000122 31 H 0.525806 -0.004591 -0.000141 0.000014 32 H -0.004591 0.523401 -0.004591 -0.000142 33 H -0.000141 -0.004591 0.525806 -0.004623 34 H 0.000014 -0.000142 -0.004623 0.533293 Mulliken charges: 1 1 C 0.054574 2 C 0.065207 3 C -0.155661 4 C -0.128267 5 C -0.101024 6 C -0.128267 7 C -0.155661 8 H 0.181777 9 H 0.183294 10 H 0.188671 11 H 0.183294 12 H 0.181777 13 C 0.065207 14 C -0.155661 15 C -0.128267 16 C -0.101024 17 C -0.128267 18 C -0.155661 19 H 0.181777 20 H 0.183294 21 H 0.188671 22 H 0.183294 23 H 0.181777 24 C 0.065207 25 C -0.155661 26 C -0.128267 27 C -0.101024 28 C -0.128267 29 C -0.155661 30 H 0.181777 31 H 0.183294 32 H 0.188671 33 H 0.183294 34 H 0.181777 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.054574 2 C 0.065207 3 C 0.026117 4 C 0.055028 5 C 0.087646 6 C 0.055028 7 C 0.026117 13 C 0.065207 14 C 0.026117 15 C 0.055028 16 C 0.087646 17 C 0.055028 18 C 0.026117 24 C 0.065207 25 C 0.026117 26 C 0.055028 27 C 0.087646 28 C 0.055028 29 C 0.026117 APT charges: 1 1 C 1.396288 2 C -0.566598 3 C 0.178331 4 C -0.178983 5 C 0.170226 6 C -0.178983 7 C 0.178331 8 H 0.051642 9 H 0.052140 10 H 0.058015 11 H 0.052140 12 H 0.051642 13 C -0.566599 14 C 0.178334 15 C -0.178985 16 C 0.170228 17 C -0.178980 18 C 0.178330 19 H 0.051641 20 H 0.052139 21 H 0.058015 22 H 0.052140 23 H 0.051642 24 C -0.566598 25 C 0.178330 26 C -0.178980 27 C 0.170228 28 C -0.178985 29 C 0.178334 30 H 0.051642 31 H 0.052140 32 H 0.058015 33 H 0.052139 34 H 0.051640 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.396288 2 C -0.566598 3 C 0.229973 4 C -0.126843 5 C 0.228242 6 C -0.126843 7 C 0.229973 13 C -0.566599 14 C 0.229975 15 C -0.126845 16 C 0.228242 17 C -0.126841 18 C 0.229971 24 C -0.566598 25 C 0.229971 26 C -0.126841 27 C 0.228242 28 C -0.126845 29 C 0.229975 Electronic spatial extent (au): = 5019.3377 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.6207 YY= -63.6207 ZZ= -104.0266 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 13.4686 YY= 13.4686 ZZ= -26.9373 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 62.8657 ZZZ= 0.0000 XYY= 0.0000 XXY= -62.8657 XXZ= -0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2495.6846 YYYY= -2495.6846 ZZZZ= -354.5031 XXXY= 0.0000 XXXZ= 97.2178 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -831.8949 XXZZ= -577.9935 YYZZ= -577.9935 XXYZ= 0.0000 YYXZ= -97.2178 ZZXY= -0.0000 N-N= 1.262540577799D+03 E-N=-4.202838650609D+03 KE= 7.255720435482D+02 Symmetry A KE= 4.122028617329D+02 Symmetry B KE= 3.133691818154D+02 Exact polarizability: 284.683 -0.000 284.684 0.000 0.000 103.320 Approx polarizability: 474.506 -0.000 474.506 0.000 0.000 179.029 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 --- -0.0242 -0.0082 -0.0025 2.8249 3.9600 3.9601 Low frequencies --- 60.1000 60.1003 79.4588 Diagonal vibrational polarizability: 29.4465730 29.4464635 12.2704760 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 E E A2 Frequencies -- 60.0987 60.0990 79.4587 Red. masses -- 3.9732 3.9732 4.5511 Frc consts -- 0.0085 0.0085 0.0169 IR Inten -- 1.2532 1.2532 1.2765 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.00 0.00 0.04 0.00 -0.00 -0.00 0.19 2 6 -0.01 0.00 -0.01 0.00 0.03 0.00 0.02 -0.00 0.15 3 6 0.02 0.05 -0.02 -0.10 0.04 -0.14 0.01 0.05 0.08 4 6 0.07 0.05 -0.06 -0.11 0.04 -0.15 -0.02 0.05 -0.08 5 6 0.09 0.00 -0.08 -0.00 0.04 0.00 -0.04 -0.00 -0.17 6 6 0.07 -0.05 -0.06 0.10 0.04 0.15 -0.02 -0.05 -0.08 7 6 0.02 -0.05 -0.02 0.10 0.04 0.14 0.01 -0.05 0.08 8 1 0.00 -0.09 -0.00 0.17 0.04 0.24 0.02 -0.10 0.13 9 1 0.09 -0.09 -0.07 0.19 0.04 0.27 -0.03 -0.10 -0.15 10 1 0.12 0.00 -0.10 -0.00 0.04 0.00 -0.08 -0.00 -0.31 11 1 0.09 0.09 -0.07 -0.19 0.04 -0.27 -0.03 0.10 -0.15 12 1 0.00 0.09 -0.00 -0.17 0.04 -0.24 0.02 0.10 0.13 13 6 -0.03 0.01 0.00 -0.01 0.02 -0.00 -0.01 -0.02 0.15 14 6 -0.09 -0.03 0.13 -0.01 -0.07 0.05 0.04 -0.04 0.08 15 6 -0.08 -0.02 0.16 -0.03 -0.11 0.03 0.06 -0.01 -0.08 16 6 -0.01 0.05 0.04 -0.06 -0.06 -0.07 0.02 0.04 -0.17 17 6 0.06 0.11 -0.11 -0.06 0.03 -0.13 -0.04 0.04 -0.08 18 6 0.04 0.08 -0.11 -0.04 0.06 -0.09 -0.05 0.01 0.08 19 1 0.08 0.12 -0.21 -0.05 0.12 -0.12 -0.09 0.03 0.13 20 1 0.11 0.17 -0.20 -0.08 0.07 -0.20 -0.07 0.08 -0.15 21 1 0.00 0.07 0.05 -0.07 -0.08 -0.09 0.04 0.07 -0.31 22 1 -0.13 -0.06 0.27 -0.03 -0.18 0.08 0.10 -0.02 -0.15 23 1 -0.14 -0.08 0.21 0.01 -0.10 0.12 0.07 -0.07 0.13 24 6 -0.03 -0.01 0.00 0.01 0.02 0.00 -0.01 0.02 0.15 25 6 0.04 -0.08 -0.11 0.04 0.06 0.09 -0.05 -0.01 0.08 26 6 0.06 -0.11 -0.10 0.06 0.03 0.13 -0.04 -0.04 -0.08 27 6 -0.01 -0.06 0.04 0.06 -0.06 0.07 0.02 -0.04 -0.17 28 6 -0.08 0.02 0.16 0.03 -0.11 -0.03 0.06 0.01 -0.08 29 6 -0.09 0.03 0.13 0.01 -0.07 -0.06 0.04 0.04 0.08 30 1 -0.14 0.08 0.21 -0.01 -0.10 -0.12 0.07 0.07 0.13 31 1 -0.13 0.06 0.27 0.03 -0.18 -0.08 0.10 0.02 -0.15 32 1 0.00 -0.07 0.05 0.07 -0.08 0.09 0.04 -0.07 -0.31 33 1 0.11 -0.17 -0.20 0.08 0.07 0.20 -0.07 -0.08 -0.15 34 1 0.08 -0.12 -0.21 0.05 0.12 0.12 -0.09 -0.03 0.13 4 5 6 E E A1 Frequencies -- 80.0931 80.0940 113.8717 Red. masses -- 4.6564 4.6564 3.8126 Frc consts -- 0.0176 0.0176 0.0291 IR Inten -- 0.3972 0.3971 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.00 -0.08 0.00 -0.00 0.00 -0.00 -0.00 2 6 0.00 0.08 0.00 -0.05 0.00 -0.06 -0.00 -0.00 -0.00 3 6 0.04 0.08 0.06 0.01 0.06 -0.04 0.07 -0.01 0.11 4 6 0.05 0.08 0.07 0.16 0.06 0.05 0.09 -0.01 0.13 5 6 -0.00 0.08 -0.00 0.24 0.00 0.11 -0.00 -0.02 0.00 6 6 -0.05 0.08 -0.07 0.16 -0.06 0.05 -0.09 -0.01 -0.13 7 6 -0.04 0.08 -0.06 0.01 -0.06 -0.04 -0.07 -0.01 -0.11 8 1 -0.07 0.08 -0.11 -0.05 -0.10 -0.08 -0.12 -0.02 -0.17 9 1 -0.08 0.08 -0.12 0.21 -0.10 0.08 -0.16 -0.01 -0.23 10 1 -0.00 0.08 -0.00 0.36 0.00 0.20 -0.00 -0.02 0.00 11 1 0.08 0.08 0.12 0.21 0.10 0.08 0.16 -0.01 0.23 12 1 0.07 0.08 0.11 -0.05 0.10 -0.08 0.12 -0.02 0.17 13 6 -0.02 0.06 -0.05 -0.07 0.02 0.03 -0.00 0.00 0.00 14 6 0.02 0.01 -0.07 -0.07 0.09 -0.04 -0.05 -0.05 0.11 15 6 -0.05 -0.10 0.01 -0.03 0.15 -0.08 -0.06 -0.07 0.13 16 6 -0.14 -0.16 0.10 -0.00 0.14 -0.06 -0.01 0.01 -0.00 17 6 -0.16 -0.09 0.08 -0.02 0.05 0.04 0.03 0.08 -0.13 18 6 -0.10 0.02 -0.00 -0.05 -0.01 0.08 0.02 0.07 -0.11 19 1 -0.11 0.07 -0.01 -0.06 -0.07 0.13 0.04 0.11 -0.17 20 1 -0.23 -0.13 0.13 -0.00 0.04 0.07 0.07 0.15 -0.23 21 1 -0.19 -0.25 0.17 0.03 0.19 -0.10 -0.01 0.01 -0.00 22 1 -0.03 -0.15 0.01 -0.02 0.22 -0.14 -0.09 -0.13 0.23 23 1 0.08 0.04 -0.12 -0.09 0.09 -0.05 -0.08 -0.09 0.17 24 6 0.02 0.06 0.05 -0.07 -0.02 0.03 0.00 0.00 -0.00 25 6 0.10 0.02 0.00 -0.05 0.01 0.08 -0.02 0.07 0.11 26 6 0.16 -0.09 -0.08 -0.02 -0.05 0.04 -0.03 0.08 0.13 27 6 0.14 -0.16 -0.10 -0.00 -0.14 -0.06 0.01 0.01 0.00 28 6 0.05 -0.10 -0.01 -0.03 -0.15 -0.08 0.06 -0.07 -0.13 29 6 -0.02 0.01 0.07 -0.07 -0.09 -0.04 0.05 -0.05 -0.11 30 1 -0.08 0.04 0.12 -0.09 -0.09 -0.05 0.08 -0.09 -0.17 31 1 0.03 -0.15 -0.01 -0.02 -0.22 -0.14 0.09 -0.13 -0.23 32 1 0.19 -0.25 -0.17 0.03 -0.19 -0.10 0.01 0.01 0.00 33 1 0.23 -0.13 -0.13 -0.00 -0.04 0.07 -0.07 0.15 0.23 34 1 0.11 0.07 0.01 -0.06 0.07 0.13 -0.04 0.11 0.17 7 8 9 E E A2 Frequencies -- 233.1778 233.1778 248.4910 Red. masses -- 4.6473 4.6473 4.2073 Frc consts -- 0.1489 0.1489 0.1531 IR Inten -- 0.8344 0.8344 0.4511 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.00 0.02 -0.00 -0.00 0.00 0.08 2 6 0.03 0.00 0.23 -0.00 0.03 -0.01 -0.14 -0.00 0.03 3 6 0.07 0.06 0.22 0.00 0.03 -0.00 -0.14 0.07 -0.03 4 6 0.04 0.07 0.01 0.04 0.03 0.05 -0.01 0.07 -0.02 5 6 -0.02 0.00 -0.17 0.00 0.04 0.01 0.10 -0.00 0.05 6 6 0.04 -0.06 0.00 -0.04 0.04 -0.05 -0.01 -0.07 -0.02 7 6 0.07 -0.06 0.22 -0.01 0.04 -0.02 -0.14 -0.07 -0.03 8 1 0.07 -0.11 0.27 -0.01 0.04 -0.02 -0.20 -0.13 -0.06 9 1 0.03 -0.13 -0.07 -0.07 0.04 -0.10 0.03 -0.14 -0.03 10 1 -0.12 0.00 -0.41 0.01 0.04 0.03 0.23 -0.00 0.13 11 1 0.04 0.13 -0.06 0.07 0.02 0.11 0.03 0.14 -0.03 12 1 0.07 0.11 0.27 -0.00 0.02 -0.02 -0.20 0.13 -0.06 13 6 -0.02 0.03 -0.10 -0.03 -0.02 0.20 0.07 0.12 0.03 14 6 -0.03 0.06 -0.11 0.00 -0.07 0.19 0.13 0.09 -0.03 15 6 -0.03 0.08 -0.05 0.03 -0.04 -0.02 0.07 -0.03 -0.02 16 6 -0.04 0.01 0.07 -0.00 0.03 -0.15 -0.05 -0.08 0.05 17 6 -0.01 -0.01 0.05 -0.09 -0.01 0.03 -0.06 0.04 -0.02 18 6 0.01 0.02 -0.09 -0.09 -0.02 0.20 0.01 0.16 -0.03 19 1 0.03 0.01 -0.12 -0.13 0.00 0.24 -0.01 0.24 -0.06 20 1 0.00 -0.06 0.12 -0.15 0.01 -0.01 -0.14 0.04 -0.03 21 1 -0.06 -0.03 0.18 0.04 0.10 -0.36 -0.12 -0.20 0.13 22 1 -0.04 0.11 -0.06 0.09 -0.05 -0.10 0.11 -0.10 -0.03 23 1 -0.05 0.06 -0.12 0.04 -0.10 0.25 0.22 0.11 -0.06 24 6 -0.01 -0.03 -0.13 0.03 -0.01 -0.19 0.07 -0.12 0.03 25 6 0.02 -0.02 -0.11 0.09 -0.02 -0.19 0.01 -0.16 -0.03 26 6 0.00 0.01 0.04 0.09 -0.01 -0.04 -0.06 -0.04 -0.02 27 6 -0.03 -0.00 0.09 0.01 0.03 0.14 -0.05 0.08 0.05 28 6 -0.03 -0.08 -0.05 -0.02 -0.03 0.02 0.07 0.03 -0.02 29 6 -0.03 -0.07 -0.13 -0.00 -0.06 -0.17 0.13 -0.09 -0.03 30 1 -0.05 -0.08 -0.15 -0.04 -0.09 -0.23 0.22 -0.11 -0.06 31 1 -0.05 -0.12 -0.05 -0.08 -0.04 0.11 0.11 0.10 -0.03 32 1 -0.06 0.04 0.23 -0.03 0.10 0.34 -0.12 0.20 0.13 33 1 0.02 0.06 0.12 0.15 0.00 -0.00 -0.14 -0.04 -0.03 34 1 0.05 -0.01 -0.15 0.12 0.00 -0.23 -0.01 -0.24 -0.06 10 11 12 A1 E E Frequencies -- 285.7208 327.0013 327.0014 Red. masses -- 6.3864 4.7636 4.7636 Frc consts -- 0.3072 0.3001 0.3001 IR Inten -- 0.0000 0.5264 0.5264 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.04 -0.00 0.00 0.00 0.04 0.00 2 6 -0.00 0.08 0.00 0.17 0.00 -0.11 0.00 -0.02 -0.00 3 6 0.02 0.16 -0.01 0.19 -0.10 -0.03 -0.03 -0.09 -0.00 4 6 0.04 0.17 0.02 0.04 -0.11 0.02 -0.01 -0.11 0.02 5 6 0.00 0.21 0.00 -0.08 0.00 -0.05 -0.00 -0.14 -0.00 6 6 -0.04 0.17 -0.02 0.04 0.11 0.02 0.01 -0.10 -0.02 7 6 -0.02 0.16 0.01 0.19 0.10 -0.03 0.03 -0.09 0.00 8 1 0.00 0.19 0.01 0.26 0.19 -0.02 0.01 -0.12 0.01 9 1 -0.04 0.15 -0.05 0.01 0.21 0.06 -0.02 -0.08 -0.03 10 1 0.00 0.21 0.00 -0.24 0.00 -0.10 -0.00 -0.14 -0.00 11 1 0.04 0.15 0.05 0.01 -0.21 0.06 0.02 -0.08 0.03 12 1 -0.00 0.19 -0.01 0.26 -0.19 -0.02 -0.01 -0.13 -0.01 13 6 0.07 -0.04 -0.00 0.02 0.08 0.05 0.08 0.12 0.09 14 6 0.12 -0.10 -0.01 0.03 0.12 0.01 0.19 0.06 0.02 15 6 0.13 -0.12 0.02 -0.02 0.04 0.01 0.14 -0.04 -0.02 16 6 0.18 -0.10 0.00 -0.12 0.02 0.02 0.02 -0.10 0.04 17 6 0.17 -0.05 -0.02 -0.12 0.08 -0.03 -0.02 0.06 -0.00 18 6 0.15 -0.06 0.01 -0.08 0.12 0.01 0.05 0.17 0.02 19 1 0.17 -0.10 0.01 -0.12 0.21 0.02 0.03 0.25 0.01 20 1 0.15 -0.04 -0.05 -0.14 0.10 -0.05 -0.12 0.07 -0.04 21 1 0.18 -0.11 0.00 -0.16 -0.05 0.05 -0.05 -0.22 0.09 22 1 0.11 -0.11 0.05 0.02 -0.02 -0.00 0.20 -0.10 -0.07 23 1 0.17 -0.09 -0.01 0.06 0.13 -0.01 0.31 0.08 0.02 24 6 -0.07 -0.04 0.00 0.02 -0.08 0.05 -0.08 0.12 -0.09 25 6 -0.15 -0.06 -0.01 -0.08 -0.12 0.01 -0.05 0.17 -0.02 26 6 -0.17 -0.05 0.02 -0.12 -0.09 -0.03 0.01 0.06 0.00 27 6 -0.18 -0.10 -0.00 -0.12 -0.02 0.02 -0.02 -0.10 -0.04 28 6 -0.13 -0.12 -0.02 -0.02 -0.04 0.01 -0.14 -0.04 0.02 29 6 -0.12 -0.10 0.01 0.04 -0.12 0.01 -0.19 0.06 -0.02 30 1 -0.17 -0.09 0.01 0.06 -0.13 -0.00 -0.31 0.08 -0.02 31 1 -0.11 -0.11 -0.05 0.03 0.03 -0.00 -0.20 -0.10 0.07 32 1 -0.18 -0.11 -0.00 -0.16 0.05 0.05 0.05 -0.22 -0.09 33 1 -0.15 -0.04 0.05 -0.14 -0.10 -0.05 0.12 0.07 0.03 34 1 -0.17 -0.10 -0.01 -0.12 -0.21 0.02 -0.03 0.25 -0.01 13 14 15 E E A1 Frequencies -- 414.8609 414.8609 433.4619 Red. masses -- 2.9455 2.9455 2.9932 Frc consts -- 0.2987 0.2987 0.3314 IR Inten -- 7.1459 7.1461 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 2 6 0.02 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.01 -0.03 -0.10 0.01 -0.15 0.07 0.01 0.11 4 6 -0.01 -0.01 -0.01 0.09 0.00 0.13 -0.06 0.01 -0.09 5 6 0.00 0.00 0.02 -0.00 0.00 -0.00 0.00 0.01 0.00 6 6 -0.01 0.01 -0.01 -0.09 0.00 -0.13 0.06 0.01 0.09 7 6 0.01 0.01 -0.03 0.10 0.01 0.15 -0.07 0.01 -0.11 8 1 0.02 0.02 -0.02 0.23 0.01 0.33 -0.17 0.00 -0.24 9 1 -0.01 0.03 -0.00 -0.19 -0.00 -0.27 0.13 0.01 0.18 10 1 0.02 0.00 0.06 -0.00 0.00 -0.00 0.00 0.01 0.00 11 1 -0.01 -0.03 -0.00 0.19 -0.00 0.27 -0.13 0.01 -0.18 12 1 0.02 -0.02 -0.02 -0.23 0.01 -0.33 0.17 0.00 0.24 13 6 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.00 -0.00 0.00 14 6 -0.04 -0.07 0.14 -0.04 -0.04 0.05 -0.03 -0.07 0.11 15 6 0.04 0.06 -0.11 0.02 0.05 -0.08 0.04 0.05 -0.09 16 6 -0.00 0.00 -0.01 -0.00 -0.00 0.02 0.01 -0.01 0.00 17 6 -0.05 -0.07 0.12 -0.01 -0.04 0.06 -0.02 -0.06 0.09 18 6 0.04 0.08 -0.11 0.03 0.04 -0.10 0.04 0.06 -0.11 19 1 0.09 0.19 -0.27 0.06 0.08 -0.18 0.09 0.14 -0.24 20 1 -0.09 -0.14 0.24 -0.02 -0.08 0.13 -0.05 -0.12 0.18 21 1 0.00 0.01 -0.03 -0.01 -0.01 0.05 0.01 -0.01 0.00 22 1 0.09 0.13 -0.23 0.03 0.10 -0.14 0.08 0.10 -0.18 23 1 -0.10 -0.17 0.30 -0.08 -0.10 0.14 -0.08 -0.15 0.24 24 6 0.01 -0.01 0.01 0.01 -0.01 0.01 -0.00 -0.00 -0.00 25 6 0.04 -0.08 -0.11 -0.03 0.04 0.10 -0.04 0.06 0.11 26 6 -0.05 0.07 0.12 0.01 -0.04 -0.06 0.02 -0.06 -0.09 27 6 -0.00 -0.00 -0.01 0.00 -0.00 -0.02 -0.01 -0.01 -0.00 28 6 0.04 -0.06 -0.11 -0.02 0.05 0.08 -0.04 0.05 0.09 29 6 -0.04 0.07 0.14 0.04 -0.04 -0.05 0.03 -0.07 -0.11 30 1 -0.09 0.17 0.30 0.08 -0.10 -0.14 0.08 -0.15 -0.24 31 1 0.09 -0.13 -0.23 -0.04 0.10 0.14 -0.08 0.10 0.18 32 1 0.00 -0.01 -0.03 0.01 -0.01 -0.05 -0.01 -0.01 -0.00 33 1 -0.09 0.14 0.24 0.02 -0.08 -0.13 0.05 -0.12 -0.18 34 1 0.09 -0.19 -0.27 -0.06 0.08 0.18 -0.09 0.14 0.24 16 17 18 A2 E E Frequencies -- 436.6767 481.0691 481.0692 Red. masses -- 3.9282 3.7830 3.7830 Frc consts -- 0.4413 0.5158 0.5158 IR Inten -- 1.0710 8.1108 8.1110 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.19 0.09 -0.00 -0.00 -0.00 -0.09 0.00 2 6 0.14 -0.00 0.11 0.16 -0.00 0.22 -0.00 -0.04 -0.00 3 6 0.02 -0.02 -0.06 0.01 -0.01 -0.01 0.04 0.02 -0.01 4 6 -0.05 -0.02 -0.07 -0.07 -0.01 -0.12 0.02 0.04 -0.02 5 6 0.05 0.00 0.12 0.11 0.00 0.15 -0.00 0.08 -0.00 6 6 -0.05 0.02 -0.07 -0.07 0.01 -0.12 -0.02 0.04 0.03 7 6 0.02 0.02 -0.06 0.01 0.01 -0.01 -0.04 0.02 0.01 8 1 -0.02 0.04 -0.15 -0.09 0.01 -0.14 -0.02 0.06 -0.02 9 1 -0.14 0.06 -0.16 -0.20 0.01 -0.30 0.01 -0.00 0.02 10 1 0.13 -0.00 0.28 0.22 0.00 0.33 -0.00 0.08 -0.00 11 1 -0.14 -0.06 -0.16 -0.20 -0.01 -0.30 -0.00 0.00 -0.02 12 1 -0.02 -0.04 -0.15 -0.09 -0.01 -0.14 0.03 0.06 0.02 13 6 -0.07 -0.12 0.11 0.07 0.05 -0.11 -0.05 -0.13 0.20 14 6 -0.03 -0.01 -0.06 0.01 0.04 0.01 -0.01 0.02 -0.00 15 6 0.01 0.06 -0.07 -0.03 -0.00 0.08 0.01 0.07 -0.09 16 6 -0.03 -0.05 0.12 -0.03 0.08 -0.07 -0.08 -0.06 0.13 17 6 0.05 0.03 -0.07 -0.06 -0.03 0.04 0.02 0.05 -0.11 18 6 0.00 -0.03 -0.06 -0.03 -0.01 -0.00 -0.01 -0.02 -0.01 19 1 0.05 -0.00 -0.15 -0.08 -0.03 0.09 0.01 0.07 -0.11 20 1 0.12 0.09 -0.16 -0.05 -0.08 0.13 0.10 0.15 -0.28 21 1 -0.07 -0.12 0.28 -0.01 0.13 -0.16 -0.13 -0.14 0.29 22 1 0.02 0.15 -0.16 -0.05 -0.09 0.17 0.08 0.16 -0.25 23 1 -0.03 0.04 -0.15 -0.05 0.00 0.05 0.01 0.10 -0.13 24 6 -0.07 0.12 0.11 0.07 -0.05 -0.11 0.05 -0.13 -0.19 25 6 0.00 0.03 -0.06 -0.03 0.01 -0.00 0.01 -0.02 0.01 26 6 0.05 -0.03 -0.07 -0.06 0.03 0.04 -0.02 0.05 0.11 27 6 -0.03 0.05 0.12 -0.03 -0.08 -0.08 0.08 -0.06 -0.13 28 6 0.01 -0.06 -0.07 -0.03 0.00 0.08 -0.01 0.07 0.09 29 6 -0.03 0.01 -0.06 0.01 -0.04 0.01 0.01 0.02 0.00 30 1 -0.03 -0.04 -0.15 -0.05 -0.00 0.06 -0.01 0.10 0.13 31 1 0.02 -0.15 -0.16 -0.05 0.10 0.17 -0.08 0.15 0.25 32 1 -0.07 0.12 0.28 -0.00 -0.13 -0.17 0.13 -0.14 -0.29 33 1 0.12 -0.09 -0.16 -0.06 0.08 0.14 -0.10 0.15 0.27 34 1 0.05 0.00 -0.15 -0.08 0.03 0.09 -0.01 0.07 0.11 19 20 21 E E A2 Frequencies -- 623.2716 623.2719 623.4040 Red. masses -- 6.1968 6.1968 6.4317 Frc consts -- 1.4183 1.4183 1.4727 IR Inten -- 10.4022 10.4018 1.1451 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.12 0.00 -0.12 0.00 0.00 0.00 0.00 0.03 2 6 0.00 -0.11 -0.00 0.11 0.00 -0.05 0.05 0.00 -0.07 3 6 0.06 -0.01 -0.05 0.18 0.15 -0.06 0.10 0.14 -0.07 4 6 0.06 0.00 -0.04 -0.16 0.17 0.05 -0.11 0.15 0.09 5 6 -0.00 0.11 0.00 -0.07 -0.00 0.10 -0.08 -0.00 0.03 6 6 -0.06 0.00 0.04 -0.16 -0.17 0.05 -0.11 -0.15 0.09 7 6 -0.06 -0.01 0.05 0.18 -0.15 -0.06 0.10 -0.14 -0.07 8 1 -0.02 0.07 0.02 0.23 -0.03 -0.11 0.15 -0.05 -0.08 9 1 -0.02 -0.09 0.00 -0.27 -0.05 0.02 -0.13 -0.06 0.14 10 1 0.00 0.11 -0.00 0.18 -0.00 -0.02 0.11 -0.00 -0.11 11 1 0.02 -0.09 -0.00 -0.27 0.05 0.02 -0.13 0.06 0.14 12 1 0.02 0.07 -0.02 0.23 0.03 -0.11 0.15 0.05 -0.08 13 6 0.09 0.05 0.05 -0.05 0.09 0.03 -0.03 -0.05 -0.07 14 6 -0.02 0.22 0.07 -0.06 0.08 -0.02 0.07 -0.15 -0.07 15 6 -0.18 -0.02 -0.03 -0.14 -0.07 -0.06 0.18 0.02 0.09 16 6 -0.08 -0.02 -0.09 0.06 -0.08 -0.05 0.04 0.07 0.03 17 6 0.04 -0.22 -0.07 0.06 -0.06 0.01 -0.08 0.17 0.09 18 6 0.19 0.04 0.02 0.13 0.09 0.07 -0.17 -0.02 -0.07 19 1 0.09 0.16 0.09 0.13 0.08 0.08 -0.12 -0.10 -0.08 20 1 -0.05 -0.25 -0.02 -0.10 -0.07 -0.01 0.01 0.15 0.14 21 1 0.03 0.16 0.02 0.13 0.03 0.01 -0.06 -0.10 -0.11 22 1 -0.11 -0.19 -0.02 -0.16 -0.08 -0.01 0.12 0.08 0.14 23 1 0.05 0.21 0.11 0.08 0.06 0.04 -0.03 -0.15 -0.08 24 6 -0.09 0.05 -0.05 -0.05 -0.09 0.03 -0.03 0.05 -0.07 25 6 -0.18 0.04 -0.02 0.13 -0.09 0.07 -0.17 0.02 -0.07 26 6 -0.04 -0.22 0.07 0.06 0.06 0.01 -0.08 -0.17 0.09 27 6 0.08 -0.02 0.09 0.06 0.08 -0.05 0.04 -0.07 0.03 28 6 0.18 -0.02 0.03 -0.14 0.07 -0.06 0.18 -0.02 0.09 29 6 0.02 0.22 -0.07 -0.06 -0.08 -0.02 0.07 0.15 -0.07 30 1 -0.05 0.21 -0.11 0.08 -0.06 0.04 -0.03 0.15 -0.08 31 1 0.11 -0.19 0.02 -0.17 0.08 -0.01 0.12 -0.08 0.14 32 1 -0.03 0.16 -0.02 0.13 -0.03 0.01 -0.06 0.10 -0.11 33 1 0.05 -0.25 0.02 -0.10 0.07 -0.01 0.01 -0.15 0.14 34 1 -0.09 0.16 -0.09 0.13 -0.08 0.08 -0.12 0.10 -0.08 22 23 24 E E A2 Frequencies -- 635.2123 635.2123 671.7726 Red. masses -- 6.4517 6.4516 4.2077 Frc consts -- 1.5338 1.5338 1.1188 IR Inten -- 11.7560 11.7566 2.3221 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.20 0.00 0.20 -0.00 0.00 -0.00 0.00 0.30 2 6 -0.00 -0.22 0.00 0.00 -0.00 -0.05 0.03 -0.00 0.04 3 6 0.13 -0.03 -0.09 -0.01 0.11 -0.06 -0.04 -0.02 -0.11 4 6 0.13 -0.00 -0.08 -0.05 0.13 0.11 0.08 -0.02 0.09 5 6 0.00 0.23 0.00 -0.07 0.00 -0.03 -0.06 0.00 -0.08 6 6 -0.13 -0.00 0.08 -0.05 -0.13 0.11 0.08 0.02 0.09 7 6 -0.13 -0.03 0.09 -0.01 -0.11 -0.06 -0.04 0.02 -0.11 8 1 -0.07 0.13 0.02 0.03 -0.08 -0.03 -0.10 0.02 -0.18 9 1 -0.05 -0.19 0.01 0.00 -0.11 0.21 0.10 0.04 0.13 10 1 -0.00 0.23 0.00 0.07 0.00 -0.17 -0.20 0.00 -0.22 11 1 0.05 -0.19 -0.01 0.00 0.11 0.21 0.10 -0.04 0.13 12 1 0.07 0.13 -0.02 0.03 0.08 -0.03 -0.10 -0.02 -0.18 13 6 0.09 -0.06 -0.05 0.17 -0.10 0.03 -0.02 -0.03 0.04 14 6 0.13 0.01 -0.00 0.03 0.11 0.11 0.01 0.05 -0.11 15 6 0.15 0.04 0.14 -0.01 0.11 0.02 -0.06 -0.06 0.09 16 6 -0.07 0.11 -0.03 -0.19 0.07 0.01 0.03 0.05 -0.08 17 6 -0.11 0.04 0.05 -0.01 -0.15 -0.13 -0.02 -0.08 0.09 18 6 -0.10 -0.01 -0.10 0.01 -0.14 -0.05 0.04 0.03 -0.11 19 1 -0.15 0.01 -0.04 -0.08 0.00 -0.00 0.07 0.07 -0.18 20 1 -0.01 -0.02 0.17 0.17 -0.14 -0.11 -0.01 -0.11 0.13 21 1 -0.13 0.00 -0.15 -0.15 0.13 0.09 0.10 0.18 -0.22 22 1 0.18 -0.08 0.18 0.12 -0.02 -0.09 -0.09 -0.06 0.13 23 1 0.00 0.00 -0.01 -0.09 0.14 0.03 0.03 0.09 -0.18 24 6 -0.10 -0.06 0.05 0.16 0.09 0.03 -0.02 0.03 0.04 25 6 0.10 -0.01 0.10 0.01 0.14 -0.05 0.04 -0.03 -0.11 26 6 0.11 0.04 -0.05 -0.01 0.15 -0.13 -0.02 0.08 0.09 27 6 0.07 0.11 0.03 -0.19 -0.07 0.02 0.03 -0.05 -0.08 28 6 -0.15 0.04 -0.14 -0.01 -0.11 0.02 -0.06 0.06 0.09 29 6 -0.13 0.01 0.00 0.03 -0.11 0.11 0.01 -0.05 -0.11 30 1 -0.00 0.00 0.01 -0.09 -0.14 0.03 0.03 -0.09 -0.18 31 1 -0.18 -0.08 -0.18 0.12 0.02 -0.09 -0.09 0.06 0.13 32 1 0.13 0.00 0.15 -0.15 -0.13 0.09 0.10 -0.18 -0.22 33 1 0.01 -0.02 -0.17 0.17 0.14 -0.11 -0.01 0.11 0.13 34 1 0.15 0.01 0.04 -0.08 -0.00 -0.00 0.07 -0.07 -0.18 25 26 27 E E A1 Frequencies -- 700.3086 700.3086 721.3266 Red. masses -- 1.8731 1.8731 5.9170 Frc consts -- 0.5413 0.5413 1.8139 IR Inten -- 2.6320 2.6323 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 2 6 0.00 -0.02 0.00 -0.07 -0.00 -0.10 0.00 -0.13 0.00 3 6 0.01 -0.00 -0.00 0.03 -0.00 0.07 0.12 -0.06 -0.08 4 6 0.01 -0.00 -0.01 -0.05 0.00 -0.09 0.13 -0.06 -0.09 5 6 -0.00 0.02 -0.00 0.03 0.00 0.03 0.00 0.17 0.00 6 6 -0.01 -0.00 0.01 -0.06 -0.00 -0.09 -0.13 -0.06 0.09 7 6 -0.01 -0.00 0.00 0.03 0.00 0.07 -0.12 -0.06 0.08 8 1 -0.01 0.01 -0.01 0.24 -0.00 0.36 -0.10 0.05 0.01 9 1 -0.00 -0.02 0.00 0.10 -0.01 0.11 -0.05 -0.25 0.01 10 1 -0.00 0.02 -0.00 0.26 0.00 0.37 -0.00 0.17 -0.00 11 1 0.00 -0.02 -0.00 0.10 0.01 0.11 0.05 -0.25 -0.01 12 1 0.01 0.01 0.01 0.24 0.00 0.36 0.10 0.05 -0.01 13 6 0.04 0.05 -0.09 -0.00 -0.04 0.05 -0.11 0.06 0.00 14 6 -0.01 -0.02 0.06 0.02 0.02 -0.03 -0.11 -0.07 -0.08 15 6 0.03 0.04 -0.07 -0.01 -0.02 0.05 -0.11 -0.08 -0.09 16 6 -0.02 -0.02 0.03 -0.01 0.02 -0.02 0.15 -0.08 0.00 17 6 0.02 0.04 -0.08 -0.02 -0.03 0.04 0.01 0.14 0.09 18 6 -0.01 -0.03 0.06 0.00 0.00 -0.04 0.01 0.13 0.08 19 1 -0.11 -0.18 0.32 0.04 0.10 -0.17 0.10 0.06 0.01 20 1 -0.04 -0.07 0.10 0.04 0.03 -0.06 -0.19 0.17 0.01 21 1 -0.12 -0.19 0.32 0.05 0.12 -0.18 0.15 -0.08 -0.00 22 1 -0.02 -0.08 0.10 0.04 0.04 -0.06 -0.24 0.08 -0.01 23 1 -0.10 -0.17 0.31 0.05 0.12 -0.19 -0.00 -0.11 -0.01 24 6 -0.04 0.05 0.09 -0.00 0.04 0.05 0.11 0.06 0.00 25 6 0.01 -0.03 -0.06 0.00 -0.00 -0.04 -0.01 0.13 -0.08 26 6 -0.02 0.04 0.08 -0.02 0.03 0.04 -0.01 0.14 -0.09 27 6 0.02 -0.02 -0.03 -0.01 -0.02 -0.02 -0.15 -0.08 0.00 28 6 -0.03 0.04 0.07 -0.01 0.02 0.05 0.11 -0.08 0.09 29 6 0.01 -0.02 -0.06 0.02 -0.02 -0.03 0.11 -0.07 0.08 30 1 0.10 -0.17 -0.31 0.05 -0.12 -0.19 0.00 -0.11 0.01 31 1 0.02 -0.08 -0.10 0.04 -0.04 -0.06 0.24 0.08 0.01 32 1 0.12 -0.19 -0.32 0.05 -0.12 -0.19 -0.15 -0.08 -0.00 33 1 0.04 -0.07 -0.10 0.04 -0.03 -0.06 0.19 0.17 -0.01 34 1 0.11 -0.18 -0.31 0.05 -0.10 -0.17 -0.10 0.06 -0.01 28 29 30 A2 E E Frequencies -- 721.6016 787.3752 787.3752 Red. masses -- 1.4252 1.7312 1.7312 Frc consts -- 0.4373 0.6324 0.6324 IR Inten -- 96.0741 21.4143 21.4150 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.15 -0.00 0.03 0.00 0.03 0.00 -0.00 2 6 -0.03 -0.00 -0.04 -0.00 -0.01 -0.00 0.08 -0.00 0.12 3 6 0.00 -0.01 -0.01 0.02 -0.01 -0.02 -0.04 0.00 -0.07 4 6 -0.01 -0.01 -0.03 0.02 -0.02 -0.01 -0.00 0.00 0.00 5 6 -0.01 0.00 -0.01 0.00 0.02 0.00 -0.05 0.00 -0.07 6 6 -0.01 0.01 -0.03 -0.02 -0.02 0.01 -0.00 -0.00 0.00 7 6 0.00 0.01 -0.01 -0.01 -0.01 0.02 -0.04 -0.00 -0.07 8 1 0.16 0.01 0.20 -0.02 0.00 -0.00 0.09 -0.00 0.11 9 1 0.14 0.02 0.20 -0.02 -0.05 -0.01 0.26 0.01 0.39 10 1 0.14 0.00 0.23 -0.00 0.02 -0.00 0.21 0.00 0.30 11 1 0.14 -0.02 0.20 0.01 -0.05 0.00 0.26 -0.01 0.39 12 1 0.16 -0.01 0.20 0.02 0.00 -0.00 0.10 0.00 0.11 13 6 0.01 0.02 -0.04 0.04 0.06 -0.10 0.01 0.04 -0.06 14 6 -0.01 -0.00 -0.01 -0.01 -0.02 0.07 -0.02 -0.02 0.02 15 6 -0.00 0.02 -0.03 0.01 0.00 0.01 -0.02 -0.01 -0.01 16 6 0.01 0.01 -0.01 -0.03 -0.03 0.06 0.00 -0.03 0.04 17 6 0.02 0.01 -0.03 0.00 -0.02 -0.01 -0.00 0.02 0.01 18 6 0.00 -0.01 -0.01 -0.01 -0.04 0.05 -0.01 -0.00 0.05 19 1 -0.07 -0.14 0.20 0.04 0.06 -0.09 0.04 0.06 -0.06 20 1 -0.06 -0.13 0.20 0.12 0.18 -0.33 0.04 0.15 -0.20 21 1 -0.07 -0.12 0.23 0.08 0.16 -0.26 0.07 0.08 -0.15 22 1 -0.09 -0.11 0.20 0.14 0.19 -0.34 0.03 0.12 -0.19 23 1 -0.09 -0.13 0.20 0.04 0.08 -0.09 0.01 0.03 -0.05 24 6 0.01 -0.02 -0.04 -0.04 0.06 0.10 0.01 -0.04 -0.06 25 6 0.00 0.01 -0.01 0.01 -0.04 -0.05 -0.01 -0.00 0.05 26 6 0.02 -0.01 -0.03 -0.00 -0.02 0.01 -0.00 -0.02 0.01 27 6 0.01 -0.01 -0.01 0.03 -0.03 -0.06 0.00 0.03 0.03 28 6 -0.00 -0.02 -0.03 -0.01 0.00 -0.01 -0.02 0.01 -0.01 29 6 -0.01 0.00 -0.01 0.01 -0.02 -0.07 -0.02 0.02 0.02 30 1 -0.09 0.13 0.20 -0.04 0.08 0.09 0.01 -0.02 -0.05 31 1 -0.09 0.11 0.20 -0.15 0.19 0.34 0.03 -0.12 -0.19 32 1 -0.07 0.12 0.23 -0.08 0.16 0.26 0.07 -0.08 -0.15 33 1 -0.06 0.13 0.20 -0.12 0.19 0.34 0.03 -0.15 -0.20 34 1 -0.07 0.14 0.20 -0.04 0.06 0.09 0.04 -0.06 -0.05 31 32 33 A2 E E Frequencies -- 823.5805 863.1358 863.1359 Red. masses -- 2.9447 1.2452 1.2452 Frc consts -- 1.1768 0.5466 0.5466 IR Inten -- 18.3829 21.2346 21.2356 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.25 0.00 -0.01 0.00 -0.01 -0.00 0.00 2 6 -0.10 0.00 -0.14 -0.00 0.00 -0.00 0.00 0.00 0.01 3 6 0.04 -0.01 0.03 0.04 -0.00 0.05 0.00 -0.00 -0.00 4 6 0.01 -0.01 -0.00 0.03 -0.00 0.04 0.00 -0.00 -0.00 5 6 0.03 0.00 0.06 0.00 -0.00 0.00 -0.00 -0.00 -0.00 6 6 0.01 0.01 -0.00 -0.03 -0.00 -0.04 0.00 0.00 -0.00 7 6 0.04 0.01 0.03 -0.04 -0.00 -0.05 0.00 0.00 -0.00 8 1 0.01 0.02 -0.02 0.25 -0.00 0.35 0.00 -0.00 -0.00 9 1 -0.18 0.02 -0.26 0.22 -0.00 0.31 0.01 0.00 0.01 10 1 -0.18 0.00 -0.21 -0.00 -0.00 -0.00 0.00 -0.00 0.01 11 1 -0.18 -0.02 -0.26 -0.22 -0.00 -0.31 0.00 -0.00 0.01 12 1 0.01 -0.02 -0.02 -0.25 -0.00 -0.35 0.00 0.00 -0.00 13 6 0.05 0.08 -0.14 -0.00 0.00 -0.01 0.00 -0.00 -0.00 14 6 -0.03 -0.03 0.03 0.01 0.02 -0.02 -0.02 -0.03 0.05 15 6 -0.01 -0.00 -0.00 0.01 0.01 -0.02 -0.01 -0.02 0.04 16 6 -0.02 -0.03 0.06 -0.00 -0.00 0.00 -0.00 -0.00 0.00 17 6 0.00 -0.01 -0.00 -0.01 -0.01 0.02 0.01 0.02 -0.04 18 6 -0.01 -0.04 0.03 -0.01 -0.02 0.03 0.02 0.03 -0.04 19 1 0.01 -0.02 -0.02 0.06 0.11 -0.17 -0.11 -0.18 0.30 20 1 0.11 0.14 -0.26 0.05 0.10 -0.16 -0.09 -0.16 0.27 21 1 0.09 0.16 -0.21 0.00 0.00 -0.01 -0.00 0.00 -0.01 22 1 0.07 0.16 -0.26 -0.05 -0.09 0.15 0.10 0.17 -0.27 23 1 -0.02 -0.00 -0.02 -0.06 -0.10 0.17 0.10 0.19 -0.30 24 6 0.05 -0.08 -0.14 0.00 0.00 0.01 0.00 0.00 -0.00 25 6 -0.01 0.04 0.03 0.01 -0.02 -0.03 0.02 -0.03 -0.04 26 6 0.00 0.01 -0.00 0.01 -0.01 -0.02 0.01 -0.02 -0.04 27 6 -0.02 0.03 0.06 0.00 -0.00 -0.00 -0.00 0.00 0.00 28 6 -0.01 0.00 -0.00 -0.01 0.01 0.02 -0.01 0.02 0.04 29 6 -0.03 0.03 0.03 -0.01 0.02 0.02 -0.02 0.03 0.05 30 1 -0.02 0.00 -0.02 0.06 -0.10 -0.17 0.11 -0.19 -0.30 31 1 0.07 -0.16 -0.26 0.05 -0.09 -0.15 0.10 -0.17 -0.27 32 1 0.09 -0.16 -0.21 -0.00 0.00 0.01 -0.00 -0.00 -0.01 33 1 0.11 -0.14 -0.26 -0.05 0.10 0.16 -0.10 0.16 0.27 34 1 0.01 0.02 -0.02 -0.06 0.11 0.17 -0.11 0.18 0.30 34 35 36 A1 E E Frequencies -- 865.5689 930.9022 930.9024 Red. masses -- 1.2370 4.4175 4.4176 Frc consts -- 0.5460 2.2555 2.2555 IR Inten -- 0.0000 6.7142 6.7130 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.31 0.00 0.31 -0.00 0.00 2 6 -0.00 0.00 -0.00 -0.00 0.19 -0.00 -0.00 -0.00 -0.06 3 6 0.03 -0.00 0.03 0.08 -0.03 -0.05 -0.06 -0.00 0.00 4 6 0.02 -0.00 0.03 0.12 -0.11 -0.08 -0.01 0.03 0.03 5 6 0.00 0.00 0.00 0.00 0.03 0.00 0.04 -0.00 0.03 6 6 -0.02 -0.00 -0.03 -0.12 -0.11 0.09 -0.00 -0.03 0.02 7 6 -0.03 -0.00 -0.03 -0.08 -0.03 0.05 -0.06 0.00 -0.00 8 1 0.17 -0.00 0.25 -0.12 -0.09 0.08 0.10 0.01 0.21 9 1 0.16 -0.01 0.22 -0.06 -0.26 0.05 -0.08 -0.08 -0.13 10 1 -0.00 0.00 -0.00 -0.00 0.03 -0.00 -0.08 -0.00 -0.28 11 1 -0.16 -0.01 -0.22 0.06 -0.26 -0.06 -0.08 0.09 -0.13 12 1 -0.17 -0.00 -0.25 0.13 -0.09 -0.07 0.10 -0.01 0.21 13 6 0.00 -0.00 0.00 -0.08 0.04 0.05 0.14 -0.08 0.03 14 6 -0.02 -0.03 0.03 0.01 -0.02 0.03 -0.07 -0.07 -0.05 15 6 -0.01 -0.02 0.03 0.05 0.03 0.02 -0.15 -0.04 -0.09 16 6 0.00 -0.00 -0.00 0.01 0.04 -0.03 0.04 0.01 -0.01 17 6 0.01 0.02 -0.03 0.04 -0.10 -0.06 -0.02 0.13 0.06 18 6 0.01 0.03 -0.03 -0.03 -0.08 -0.03 -0.00 0.05 0.05 19 1 -0.09 -0.15 0.25 0.04 0.00 -0.22 0.01 0.17 -0.04 20 1 -0.08 -0.13 0.22 0.12 -0.18 0.09 -0.15 0.10 0.11 21 1 0.00 -0.00 0.00 -0.05 -0.05 0.25 0.00 -0.04 0.14 22 1 0.07 0.14 -0.22 0.02 -0.06 0.14 -0.27 0.06 0.02 23 1 0.08 0.15 -0.25 0.11 0.10 -0.15 -0.09 -0.02 -0.17 24 6 -0.00 -0.00 -0.00 0.08 0.05 -0.05 0.14 0.08 0.03 25 6 -0.01 0.03 0.03 0.03 -0.08 0.03 -0.00 -0.05 0.05 26 6 -0.01 0.02 0.03 -0.04 -0.10 0.06 -0.02 -0.13 0.06 27 6 -0.00 -0.00 0.00 -0.01 0.04 0.03 0.04 -0.01 -0.01 28 6 0.01 -0.02 -0.03 -0.06 0.04 -0.02 -0.15 0.04 -0.09 29 6 0.02 -0.03 -0.03 -0.01 -0.01 -0.03 -0.07 0.07 -0.05 30 1 -0.08 0.15 0.25 -0.12 0.10 0.15 -0.09 0.01 -0.17 31 1 -0.07 0.14 0.22 -0.03 -0.06 -0.14 -0.27 -0.05 0.02 32 1 -0.00 -0.00 -0.00 0.05 -0.05 -0.24 0.00 0.05 0.14 33 1 0.08 -0.13 -0.22 -0.13 -0.19 -0.09 -0.15 -0.10 0.12 34 1 0.09 -0.15 -0.25 -0.04 -0.00 0.22 0.01 -0.17 -0.04 37 38 39 A2 E E Frequencies -- 972.7479 976.8220 976.8221 Red. masses -- 1.3621 1.4337 1.4337 Frc consts -- 0.7594 0.8060 0.8060 IR Inten -- 1.6359 0.8559 0.8557 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.04 -0.05 0.00 -0.00 0.00 0.05 -0.00 2 6 0.02 0.00 0.02 0.02 0.00 0.04 -0.00 0.04 -0.00 3 6 -0.03 -0.00 -0.04 -0.03 0.00 -0.07 0.01 -0.00 -0.00 4 6 0.00 0.00 0.01 0.01 -0.00 0.01 0.02 -0.02 -0.02 5 6 0.03 -0.00 0.05 0.04 0.00 0.07 -0.00 0.00 -0.00 6 6 0.00 -0.00 0.01 0.01 0.00 0.01 -0.02 -0.02 0.02 7 6 -0.03 0.00 -0.04 -0.04 -0.00 -0.07 -0.01 -0.00 0.00 8 1 0.19 -0.00 0.27 0.28 -0.01 0.38 -0.02 -0.01 0.01 9 1 -0.04 -0.01 -0.06 -0.05 0.02 -0.07 -0.02 -0.04 0.00 10 1 -0.16 -0.00 -0.26 -0.25 0.00 -0.34 0.00 0.00 0.00 11 1 -0.04 0.01 -0.06 -0.05 -0.02 -0.07 0.02 -0.04 -0.00 12 1 0.19 0.00 0.27 0.28 0.01 0.38 0.01 -0.01 -0.02 13 6 -0.01 -0.02 0.02 -0.03 0.03 -0.02 -0.03 -0.01 0.04 14 6 0.02 0.03 -0.04 -0.00 -0.01 0.04 0.02 0.03 -0.06 15 6 0.00 -0.00 0.01 0.03 0.01 0.01 0.01 -0.00 0.01 16 6 -0.02 -0.03 0.05 0.01 0.02 -0.03 -0.02 -0.03 0.06 17 6 -0.00 -0.00 0.01 0.01 -0.02 -0.02 0.00 -0.02 -0.00 18 6 0.02 0.03 -0.04 -0.01 -0.02 0.03 0.01 0.02 -0.06 19 1 -0.10 -0.16 0.27 0.08 0.10 -0.20 -0.13 -0.22 0.32 20 1 0.02 0.04 -0.06 -0.00 -0.05 0.03 0.05 0.01 -0.06 21 1 0.08 0.14 -0.26 -0.06 -0.11 0.17 0.11 0.19 -0.29 22 1 0.03 0.03 -0.06 0.03 -0.03 0.03 0.03 0.05 -0.06 23 1 -0.09 -0.17 0.27 0.08 0.13 -0.17 -0.11 -0.21 0.33 24 6 -0.01 0.02 0.02 -0.02 -0.03 -0.02 0.03 -0.01 -0.04 25 6 0.02 -0.03 -0.04 -0.01 0.03 0.03 -0.01 0.02 0.06 26 6 -0.00 0.00 0.01 0.01 0.02 -0.02 -0.00 -0.02 0.00 27 6 -0.02 0.03 0.05 0.01 -0.02 -0.03 0.02 -0.03 -0.06 28 6 0.00 0.00 0.01 0.03 -0.01 0.01 -0.01 -0.00 -0.01 29 6 0.02 -0.03 -0.04 -0.00 0.01 0.04 -0.02 0.03 0.06 30 1 -0.09 0.17 0.27 0.08 -0.13 -0.18 0.11 -0.21 -0.33 31 1 0.03 -0.03 -0.06 0.03 0.03 0.04 -0.03 0.05 0.06 32 1 0.08 -0.14 -0.26 -0.06 0.11 0.17 -0.11 0.19 0.29 33 1 0.02 -0.04 -0.06 -0.00 0.05 0.03 -0.05 0.01 0.06 34 1 -0.10 0.16 0.27 0.08 -0.10 -0.20 0.13 -0.22 -0.32 40 41 42 E E A1 Frequencies -- 996.3467 996.3467 997.7202 Red. masses -- 1.4016 1.4016 1.3780 Frc consts -- 0.8198 0.8198 0.8082 IR Inten -- 10.7630 10.7634 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 -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 -0.01 0.00 3 6 0.06 0.01 0.04 0.00 -0.00 -0.00 -0.04 -0.01 -0.03 4 6 -0.05 0.00 -0.06 0.00 -0.00 0.00 0.03 0.00 0.04 5 6 0.00 -0.03 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 6 6 0.05 0.00 0.06 0.00 0.00 0.00 -0.03 0.00 -0.04 7 6 -0.06 0.01 -0.04 0.00 0.00 -0.00 0.04 -0.01 0.03 8 1 0.19 -0.00 0.32 0.01 -0.00 0.01 -0.14 0.00 -0.23 9 1 -0.24 -0.01 -0.36 -0.00 0.00 -0.01 0.17 0.01 0.25 10 1 0.00 -0.03 -0.00 -0.01 -0.00 0.00 -0.00 0.01 -0.00 11 1 0.24 -0.01 0.36 -0.00 -0.00 -0.00 -0.17 0.01 -0.25 12 1 -0.19 -0.00 -0.32 0.01 0.00 0.01 0.14 0.00 0.23 13 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 14 6 0.01 0.03 -0.02 -0.02 -0.05 0.04 0.01 0.04 -0.03 15 6 -0.01 -0.02 0.03 0.02 0.04 -0.05 -0.02 -0.03 0.04 16 6 0.01 -0.01 -0.00 -0.02 0.01 -0.00 0.01 -0.01 0.00 17 6 0.01 0.02 -0.03 -0.02 -0.04 0.05 0.02 0.03 -0.04 18 6 -0.02 -0.02 0.02 0.04 0.04 -0.03 -0.03 -0.03 0.03 19 1 0.05 0.09 -0.17 -0.08 -0.14 0.27 0.07 0.12 -0.23 20 1 -0.06 -0.11 0.18 0.10 0.18 -0.31 -0.08 -0.15 0.25 21 1 0.01 -0.01 -0.00 -0.02 0.01 -0.00 0.01 -0.01 -0.00 22 1 0.06 0.10 -0.17 -0.11 -0.18 0.31 0.09 0.14 -0.25 23 1 -0.04 -0.07 0.15 0.08 0.14 -0.28 -0.07 -0.12 0.23 24 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 25 6 0.02 -0.02 -0.02 0.04 -0.04 -0.03 0.03 -0.03 -0.03 26 6 -0.01 0.02 0.03 -0.02 0.04 0.05 -0.02 0.03 0.04 27 6 -0.01 -0.01 0.00 -0.02 -0.01 -0.00 -0.01 -0.01 -0.00 28 6 0.01 -0.02 -0.03 0.02 -0.04 -0.05 0.02 -0.03 -0.04 29 6 -0.01 0.03 0.02 -0.02 0.05 0.04 -0.01 0.04 0.03 30 1 0.04 -0.07 -0.15 0.08 -0.15 -0.28 0.07 -0.12 -0.23 31 1 -0.06 0.10 0.17 -0.11 0.18 0.31 -0.09 0.14 0.25 32 1 -0.01 -0.01 0.00 -0.02 -0.01 -0.00 -0.01 -0.01 0.00 33 1 0.06 -0.11 -0.18 0.10 -0.18 -0.31 0.08 -0.15 -0.25 34 1 -0.05 0.09 0.17 -0.08 0.14 0.27 -0.07 0.12 0.23 43 44 45 E E A1 Frequencies -- 1010.9545 1010.9545 1013.1417 Red. masses -- 5.2398 5.2398 5.4556 Frc consts -- 3.1552 3.1552 3.2994 IR Inten -- 20.5897 20.5897 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.00 -0.00 0.00 0.04 -0.00 0.00 0.00 -0.00 2 6 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 3 6 0.00 0.00 -0.00 -0.20 -0.13 0.17 -0.15 -0.09 0.12 4 6 -0.00 0.00 -0.00 0.05 -0.03 -0.07 0.03 -0.02 -0.04 5 6 0.01 -0.00 0.01 0.00 0.26 0.00 0.00 0.19 0.00 6 6 -0.00 -0.00 -0.00 -0.05 -0.03 0.07 -0.03 -0.02 0.04 7 6 -0.00 0.00 0.00 0.20 -0.13 -0.17 0.15 -0.09 -0.12 8 1 0.00 0.00 0.01 0.36 -0.04 -0.05 0.26 -0.03 -0.06 9 1 0.01 -0.01 0.02 -0.16 -0.00 -0.07 -0.09 0.02 -0.03 10 1 -0.01 -0.00 -0.04 -0.00 0.27 -0.00 -0.00 0.20 -0.00 11 1 0.01 0.01 0.01 0.16 -0.00 0.07 0.09 0.02 0.03 12 1 0.01 -0.00 0.01 -0.36 -0.04 0.05 -0.26 -0.03 0.06 13 6 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 14 6 -0.01 0.21 0.15 0.00 -0.12 -0.08 -0.00 0.18 0.12 15 6 -0.05 -0.02 -0.06 0.02 0.01 0.03 -0.03 -0.02 -0.04 16 6 0.20 -0.11 -0.00 -0.11 0.07 -0.00 0.16 -0.09 0.00 17 6 -0.00 0.05 0.06 0.00 -0.03 -0.03 0.00 0.03 0.04 18 6 -0.18 -0.10 -0.15 0.10 0.05 0.08 -0.16 -0.09 -0.12 19 1 -0.19 -0.25 -0.05 0.11 0.15 0.02 -0.16 -0.21 -0.06 20 1 0.07 0.12 -0.07 -0.03 -0.06 0.02 0.06 0.07 -0.03 21 1 0.20 -0.12 0.02 -0.12 0.06 0.03 0.17 -0.10 -0.00 22 1 -0.07 -0.11 0.05 0.04 0.08 -0.05 -0.03 -0.09 0.03 23 1 0.13 0.30 0.04 -0.07 -0.16 -0.03 0.10 0.24 0.06 24 6 0.01 0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 25 6 -0.18 0.10 -0.15 -0.11 0.06 -0.09 0.16 -0.09 0.12 26 6 -0.00 -0.05 0.06 -0.00 -0.03 0.03 -0.00 0.03 -0.04 27 6 0.20 0.11 -0.00 0.11 0.07 0.00 -0.16 -0.09 -0.00 28 6 -0.05 0.02 -0.06 -0.02 0.01 -0.04 0.03 -0.02 0.04 29 6 -0.01 -0.20 0.14 -0.00 -0.12 0.09 0.00 0.18 -0.12 30 1 0.13 -0.29 0.04 0.07 -0.17 0.04 -0.10 0.24 -0.06 31 1 -0.07 0.11 0.05 -0.04 0.08 0.05 0.03 -0.09 -0.03 32 1 0.20 0.12 0.02 0.13 0.06 -0.03 -0.17 -0.10 0.00 33 1 0.07 -0.12 -0.07 0.03 -0.06 -0.02 -0.06 0.07 0.03 34 1 -0.19 0.25 -0.05 -0.11 0.16 -0.02 0.16 -0.21 0.06 46 47 48 E E A2 Frequencies -- 1029.4344 1029.4344 1030.2133 Red. masses -- 1.3376 1.3376 1.3298 Frc consts -- 0.8352 0.8352 0.8316 IR Inten -- 0.8475 0.8476 0.0641 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 2 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 3 6 -0.01 -0.00 -0.02 0.01 0.00 0.00 -0.01 -0.00 -0.01 4 6 0.04 -0.00 0.05 -0.01 -0.00 -0.02 0.03 0.00 0.04 5 6 -0.05 -0.00 -0.07 0.02 -0.01 0.02 -0.04 0.00 -0.05 6 6 0.04 -0.00 0.06 -0.02 -0.00 -0.01 0.03 -0.00 0.04 7 6 -0.01 0.00 -0.02 -0.00 0.00 0.01 -0.01 0.00 -0.01 8 1 0.10 0.00 0.14 -0.03 0.00 -0.03 0.07 0.00 0.10 9 1 -0.22 -0.01 -0.31 0.06 0.00 0.09 -0.16 -0.01 -0.23 10 1 0.27 -0.00 0.41 -0.08 -0.01 -0.12 0.21 0.00 0.30 11 1 -0.21 0.01 -0.31 0.07 -0.00 0.09 -0.16 0.01 -0.23 12 1 0.10 -0.00 0.13 -0.03 0.00 -0.05 0.07 -0.00 0.10 13 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 14 6 -0.00 0.00 0.01 0.01 0.01 -0.02 0.01 0.01 -0.01 15 6 0.01 0.01 -0.01 -0.02 -0.03 0.06 -0.01 -0.02 0.04 16 6 -0.00 -0.01 0.02 0.03 0.04 -0.07 0.02 0.03 -0.05 17 6 0.00 0.00 -0.02 -0.02 -0.04 0.05 -0.01 -0.02 0.04 18 6 -0.01 -0.01 0.00 0.01 0.01 -0.02 0.01 0.01 -0.01 19 1 0.01 0.02 -0.04 -0.05 -0.09 0.14 -0.03 -0.06 0.10 20 1 -0.03 -0.05 0.08 0.10 0.19 -0.32 0.07 0.14 -0.23 21 1 0.04 0.05 -0.10 -0.14 -0.24 0.42 -0.10 -0.18 0.30 22 1 -0.02 -0.04 0.08 0.12 0.19 -0.32 0.09 0.13 -0.23 23 1 0.01 0.02 -0.03 -0.05 -0.09 0.14 -0.04 -0.06 0.10 24 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 25 6 -0.01 0.01 0.01 -0.00 0.01 0.01 0.01 -0.01 -0.01 26 6 0.02 -0.02 -0.04 0.01 -0.03 -0.04 -0.01 0.02 0.04 27 6 -0.02 0.04 0.05 -0.02 0.03 0.05 0.02 -0.03 -0.05 28 6 0.02 -0.03 -0.04 0.01 -0.02 -0.04 -0.01 0.02 0.04 29 6 -0.00 0.01 0.02 -0.00 0.01 0.01 0.01 -0.01 -0.01 30 1 0.04 -0.07 -0.10 0.04 -0.06 -0.10 -0.04 0.06 0.10 31 1 -0.08 0.13 0.24 -0.09 0.14 0.22 0.09 -0.13 -0.23 32 1 0.11 -0.18 -0.31 0.09 -0.17 -0.30 -0.10 0.18 0.30 33 1 -0.08 0.15 0.24 -0.07 0.13 0.23 0.07 -0.14 -0.23 34 1 0.03 -0.07 -0.11 0.04 -0.06 -0.09 -0.03 0.06 0.10 49 50 51 A1 E E Frequencies -- 1052.2312 1054.9336 1054.9336 Red. masses -- 2.4126 2.1335 2.1335 Frc consts -- 1.5738 1.3989 1.3989 IR Inten -- 0.0000 0.0486 0.0486 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.04 -0.00 0.00 0.00 0.04 -0.00 2 6 0.00 -0.02 0.00 0.00 -0.00 -0.01 0.00 0.01 -0.00 3 6 0.02 -0.04 -0.02 -0.00 -0.00 0.01 0.03 -0.05 -0.02 4 6 -0.10 0.01 0.07 -0.00 0.00 0.00 -0.12 0.00 0.08 5 6 -0.00 0.10 0.00 0.01 -0.00 -0.00 0.00 0.14 -0.00 6 6 0.10 0.01 -0.07 -0.01 -0.00 0.00 0.12 0.00 -0.08 7 6 -0.02 -0.04 0.02 -0.00 0.00 0.01 -0.03 -0.05 0.02 8 1 -0.09 -0.20 0.07 -0.01 0.02 -0.02 -0.14 -0.29 0.10 9 1 0.20 -0.18 -0.13 0.01 -0.02 0.01 0.26 -0.27 -0.17 10 1 -0.00 0.11 0.00 0.02 -0.00 -0.02 0.00 0.15 -0.00 11 1 -0.20 -0.18 0.13 0.01 0.02 0.01 -0.26 -0.27 0.17 12 1 0.09 -0.20 -0.07 -0.01 -0.02 -0.02 0.14 -0.29 -0.10 13 6 -0.02 0.01 0.00 0.01 -0.00 0.00 -0.00 0.01 0.01 14 6 -0.04 0.00 -0.02 -0.05 -0.00 -0.02 0.03 -0.00 0.01 15 6 0.06 0.08 0.07 0.05 0.08 0.07 -0.04 -0.05 -0.04 16 6 0.09 -0.05 0.00 0.11 -0.06 0.00 -0.06 0.04 0.00 17 6 -0.04 -0.09 -0.07 -0.05 -0.09 -0.07 0.03 0.04 0.04 18 6 -0.02 0.04 0.02 -0.03 0.05 0.02 0.01 -0.03 -0.02 19 1 -0.12 0.18 0.07 -0.17 0.23 0.10 0.07 -0.13 -0.04 20 1 -0.25 -0.08 -0.13 -0.31 -0.08 -0.15 0.20 0.04 0.08 21 1 0.10 -0.06 0.00 0.12 -0.06 0.01 -0.06 0.05 0.02 22 1 -0.05 0.26 0.13 -0.10 0.32 0.15 0.04 -0.16 -0.09 23 1 -0.22 0.02 -0.07 -0.28 0.01 -0.08 0.17 -0.03 0.07 24 6 0.02 0.01 -0.00 0.01 0.00 0.00 0.00 0.01 -0.01 25 6 0.02 0.04 -0.02 -0.03 -0.05 0.02 -0.01 -0.03 0.02 26 6 0.04 -0.09 0.07 -0.05 0.09 -0.07 -0.03 0.05 -0.04 27 6 -0.09 -0.05 -0.00 0.11 0.06 0.00 0.06 0.04 -0.00 28 6 -0.06 0.08 -0.07 0.05 -0.08 0.07 0.04 -0.05 0.04 29 6 0.04 0.00 0.02 -0.05 0.00 -0.02 -0.03 -0.00 -0.01 30 1 0.22 0.02 0.07 -0.27 -0.01 -0.08 -0.17 -0.03 -0.07 31 1 0.05 0.26 -0.13 -0.10 -0.32 0.14 -0.04 -0.17 0.10 32 1 -0.10 -0.06 -0.00 0.12 0.06 0.01 0.06 0.05 -0.02 33 1 0.25 -0.08 0.13 -0.30 0.08 -0.15 -0.20 0.04 -0.08 34 1 0.12 0.18 -0.07 -0.17 -0.23 0.10 -0.07 -0.14 0.04 52 53 54 A2 E E Frequencies -- 1125.0330 1129.1654 1129.1654 Red. masses -- 1.6249 1.6148 1.6148 Frc consts -- 1.2117 1.2131 1.2131 IR Inten -- 3.7156 7.6372 7.6377 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.03 -0.00 -0.01 -0.00 -0.01 0.00 -0.00 2 6 0.04 0.00 -0.03 0.00 -0.04 -0.00 0.05 0.00 -0.02 3 6 -0.03 -0.06 0.02 -0.00 0.00 0.00 -0.04 -0.08 0.02 4 6 -0.03 0.03 0.02 -0.01 0.01 0.00 -0.04 0.04 0.03 5 6 0.05 0.00 -0.03 0.00 -0.01 -0.00 0.07 0.00 -0.04 6 6 -0.03 -0.03 0.02 0.00 0.01 -0.00 -0.04 -0.04 0.03 7 6 -0.03 0.06 0.02 -0.00 0.00 -0.00 -0.04 0.08 0.02 8 1 0.06 0.26 -0.06 0.03 0.05 -0.01 0.09 0.36 -0.07 9 1 0.03 -0.16 -0.01 -0.01 0.03 0.00 0.04 -0.22 -0.02 10 1 0.28 0.00 -0.19 0.01 -0.01 -0.00 0.40 0.00 -0.27 11 1 0.03 0.16 -0.01 0.01 0.04 -0.00 0.04 0.22 -0.02 12 1 0.06 -0.26 -0.06 -0.02 0.03 0.01 0.10 -0.37 -0.07 13 6 -0.02 -0.03 -0.03 0.04 0.03 0.02 -0.02 0.04 0.01 14 6 -0.04 0.05 0.02 0.05 -0.06 -0.02 0.03 -0.04 -0.00 15 6 0.04 0.01 0.02 -0.05 -0.01 -0.03 -0.02 -0.01 -0.01 16 6 -0.02 -0.04 -0.03 0.03 0.05 0.04 0.01 0.03 0.02 17 6 -0.01 0.04 0.02 0.01 -0.04 -0.02 0.01 -0.04 -0.02 18 6 0.06 -0.01 0.02 -0.08 0.01 -0.01 -0.04 0.00 -0.01 19 1 0.19 -0.18 -0.06 -0.25 0.25 0.06 -0.11 0.09 0.03 20 1 -0.16 0.05 -0.01 0.16 -0.06 0.02 0.13 -0.04 0.01 21 1 -0.14 -0.24 -0.19 0.18 0.30 0.24 0.09 0.17 0.13 22 1 0.12 -0.11 -0.01 -0.16 0.14 0.02 -0.06 0.05 0.01 23 1 -0.25 0.08 -0.06 0.30 -0.09 0.06 0.22 -0.05 0.04 24 6 -0.02 0.03 -0.03 -0.04 0.03 -0.02 -0.02 -0.04 0.01 25 6 0.06 0.01 0.02 0.08 0.01 0.01 -0.04 -0.00 -0.01 26 6 -0.01 -0.04 0.02 -0.01 -0.04 0.02 0.01 0.04 -0.02 27 6 -0.02 0.04 -0.03 -0.03 0.05 -0.04 0.01 -0.03 0.02 28 6 0.04 -0.01 0.02 0.05 -0.01 0.03 -0.02 0.01 -0.01 29 6 -0.04 -0.05 0.02 -0.05 -0.06 0.02 0.03 0.04 -0.01 30 1 -0.25 -0.08 -0.06 -0.29 -0.09 -0.06 0.23 0.05 0.04 31 1 0.12 0.11 -0.01 0.16 0.14 -0.02 -0.06 -0.05 0.01 32 1 -0.14 0.24 -0.19 -0.17 0.29 -0.23 0.10 -0.18 0.14 33 1 -0.16 -0.05 -0.01 -0.16 -0.06 -0.02 0.14 0.05 0.01 34 1 0.19 0.18 -0.06 0.24 0.25 -0.06 -0.12 -0.10 0.03 55 56 57 E E A2 Frequencies -- 1204.4473 1204.4473 1205.4764 Red. masses -- 1.0987 1.0987 1.0932 Frc consts -- 0.9391 0.9391 0.9360 IR Inten -- 3.1317 3.1319 1.0980 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 2 6 0.00 0.00 -0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.00 -0.00 -0.00 -0.02 -0.03 0.01 -0.01 -0.02 0.01 5 6 -0.00 -0.00 0.00 0.04 -0.00 -0.03 0.03 0.00 -0.02 6 6 -0.00 -0.00 -0.00 -0.02 0.03 0.01 -0.01 0.02 0.01 7 6 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 8 1 0.00 0.00 0.00 -0.05 -0.12 0.04 -0.04 -0.08 0.03 9 1 0.00 -0.01 -0.00 -0.17 0.35 0.11 -0.12 0.25 0.08 10 1 -0.00 -0.00 0.00 0.45 -0.00 -0.30 0.32 0.00 -0.21 11 1 -0.00 -0.01 0.00 -0.17 -0.35 0.11 -0.12 -0.25 0.08 12 1 -0.00 0.00 -0.00 -0.05 0.12 0.04 -0.04 0.08 0.03 13 6 -0.01 -0.01 -0.01 -0.00 -0.01 -0.00 0.01 0.01 0.01 14 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 15 6 0.02 -0.02 -0.01 0.01 -0.01 -0.01 -0.01 0.02 0.01 16 6 0.02 0.03 0.03 0.01 0.02 0.02 -0.01 -0.03 -0.02 17 6 -0.03 0.00 -0.01 -0.02 0.00 -0.01 0.02 -0.00 0.01 18 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 19 1 0.07 -0.09 -0.04 0.04 -0.06 -0.02 -0.05 0.07 0.03 20 1 -0.34 0.02 -0.09 -0.21 0.01 -0.06 0.28 -0.02 0.08 21 1 0.19 0.33 0.26 0.11 0.19 0.15 -0.16 -0.28 -0.21 22 1 0.19 -0.29 -0.10 0.11 -0.16 -0.05 -0.16 0.23 0.08 23 1 -0.11 0.01 -0.04 -0.06 0.01 -0.02 0.09 -0.01 0.03 24 6 0.01 -0.01 0.01 -0.00 0.01 -0.00 0.01 -0.01 0.01 25 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 26 6 0.03 0.00 0.01 -0.02 -0.00 -0.01 0.02 0.00 0.01 27 6 -0.02 0.03 -0.03 0.01 -0.02 0.01 -0.01 0.03 -0.02 28 6 -0.02 -0.02 0.01 0.01 0.01 -0.01 -0.01 -0.02 0.01 29 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 30 1 0.11 0.01 0.04 -0.06 -0.01 -0.02 0.09 0.01 0.03 31 1 -0.19 -0.29 0.10 0.10 0.16 -0.05 -0.16 -0.23 0.08 32 1 -0.19 0.34 -0.26 0.11 -0.19 0.15 -0.16 0.28 -0.21 33 1 0.34 0.02 0.09 -0.20 -0.01 -0.06 0.28 0.02 0.08 34 1 -0.07 -0.09 0.04 0.04 0.05 -0.02 -0.05 -0.07 0.03 58 59 60 A1 E E Frequencies -- 1212.5848 1221.8837 1221.8837 Red. masses -- 2.9077 1.1470 1.1470 Frc consts -- 2.5190 1.0090 1.0090 IR Inten -- 0.0000 62.4008 62.3994 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.02 -0.00 0.00 0.00 0.02 0.00 2 6 -0.00 0.22 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.00 3 6 0.00 0.00 -0.01 -0.00 0.00 0.00 -0.01 0.04 0.01 4 6 0.04 -0.04 -0.03 -0.00 -0.00 -0.00 -0.02 -0.04 0.01 5 6 -0.00 0.02 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 6 6 -0.04 -0.04 0.03 -0.00 0.00 0.00 0.02 -0.04 -0.01 7 6 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.01 0.04 -0.01 8 1 -0.18 -0.31 0.09 -0.01 -0.01 0.01 0.16 0.37 -0.12 9 1 -0.03 -0.07 0.02 0.00 -0.00 -0.00 0.16 -0.34 -0.11 10 1 -0.00 0.02 0.00 -0.01 0.00 0.01 -0.00 -0.01 0.00 11 1 0.03 -0.07 -0.02 0.00 0.01 -0.00 -0.16 -0.34 0.11 12 1 0.18 -0.31 -0.09 -0.01 0.01 0.00 -0.16 0.37 0.12 13 6 0.19 -0.11 0.00 -0.01 0.01 0.00 0.01 -0.00 0.01 14 6 0.00 -0.00 -0.01 0.04 -0.01 0.01 -0.02 0.01 -0.01 15 6 -0.05 -0.01 -0.03 -0.02 0.03 0.01 0.01 -0.02 -0.01 16 6 0.02 -0.01 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 17 6 -0.01 0.05 0.03 -0.03 0.00 -0.01 0.02 -0.00 0.01 18 6 0.00 0.00 0.01 0.03 -0.03 -0.01 -0.02 0.01 0.00 19 1 -0.18 0.30 0.09 0.21 -0.29 -0.10 -0.11 0.15 0.05 20 1 -0.05 0.06 0.02 -0.32 0.03 -0.09 0.19 -0.02 0.06 21 1 0.02 -0.01 -0.00 -0.01 -0.00 -0.01 -0.00 -0.01 -0.01 22 1 -0.08 0.01 -0.02 -0.19 0.27 0.09 0.10 -0.15 -0.05 23 1 -0.35 0.00 -0.09 0.34 -0.04 0.10 -0.21 0.02 -0.06 24 6 -0.19 -0.11 -0.00 -0.01 -0.01 0.00 -0.01 -0.00 -0.01 25 6 -0.00 0.00 -0.01 0.03 0.03 -0.01 0.02 0.01 -0.00 26 6 0.01 0.05 -0.03 -0.03 -0.00 -0.01 -0.02 -0.00 -0.01 27 6 -0.02 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 28 6 0.05 -0.01 0.03 -0.02 -0.03 0.01 -0.01 -0.02 0.01 29 6 -0.00 -0.00 0.01 0.04 0.01 0.01 0.02 0.01 0.01 30 1 0.35 0.00 0.09 0.34 0.04 0.10 0.21 0.02 0.06 31 1 0.08 0.01 0.02 -0.19 -0.27 0.09 -0.10 -0.15 0.05 32 1 -0.02 -0.01 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.01 33 1 0.05 0.06 -0.02 -0.32 -0.03 -0.09 -0.19 -0.02 -0.06 34 1 0.18 0.30 -0.09 0.21 0.29 -0.10 0.11 0.15 -0.05 61 62 63 A1 A2 E Frequencies -- 1229.6638 1332.9719 1333.4529 Red. masses -- 1.2522 2.2414 2.7061 Frc consts -- 1.1156 2.3465 2.8350 IR Inten -- 0.0000 0.2425 125.2543 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 0.00 0.04 -0.00 0.15 -0.00 2 6 0.00 -0.04 -0.00 0.13 -0.00 -0.10 -0.00 -0.15 0.00 3 6 0.01 -0.03 -0.01 -0.03 0.02 0.02 0.02 -0.03 -0.00 4 6 0.00 0.04 -0.00 -0.03 -0.04 0.02 -0.02 0.02 0.01 5 6 0.00 0.00 -0.00 0.02 0.00 -0.01 -0.00 0.00 0.00 6 6 -0.00 0.04 0.00 -0.03 0.04 0.02 0.02 0.02 -0.01 7 6 -0.01 -0.03 0.01 -0.03 -0.02 0.02 -0.02 -0.03 0.00 8 1 -0.09 -0.22 0.07 -0.17 -0.28 0.10 0.05 0.08 -0.01 9 1 -0.12 0.28 0.08 0.06 -0.14 -0.04 -0.04 0.16 0.03 10 1 0.00 0.00 -0.00 0.03 0.00 -0.02 0.00 0.01 -0.00 11 1 0.12 0.28 -0.08 0.06 0.14 -0.04 0.04 0.16 -0.03 12 1 0.09 -0.22 -0.07 -0.17 0.28 0.10 -0.05 0.08 0.01 13 6 -0.04 0.02 -0.00 -0.07 -0.11 -0.10 0.14 0.09 0.10 14 6 -0.04 0.01 -0.01 0.03 0.02 0.02 -0.03 -0.02 -0.03 15 6 0.03 -0.02 -0.00 -0.02 0.05 0.02 0.01 -0.05 -0.03 16 6 0.00 -0.00 -0.00 -0.01 -0.02 -0.01 0.01 0.02 0.02 17 6 0.03 -0.02 0.00 0.05 0.00 0.02 -0.06 0.01 -0.01 18 6 -0.02 0.03 0.01 0.00 0.04 0.02 0.01 -0.06 -0.03 19 1 -0.14 0.19 0.07 -0.16 0.29 0.10 0.17 -0.28 -0.12 20 1 0.31 -0.04 0.08 -0.16 0.02 -0.04 0.09 -0.00 0.03 21 1 0.00 -0.00 -0.00 -0.01 -0.02 -0.02 -0.01 -0.00 -0.01 22 1 0.19 -0.25 -0.08 0.09 -0.13 -0.04 -0.16 0.19 0.06 23 1 -0.23 0.03 -0.07 0.33 0.01 0.10 -0.42 0.00 -0.13 24 6 0.04 0.02 -0.00 -0.07 0.11 -0.10 -0.14 0.09 -0.10 25 6 0.02 0.03 -0.01 0.00 -0.04 0.02 -0.01 -0.06 0.03 26 6 -0.03 -0.02 -0.00 0.05 -0.00 0.02 0.06 0.01 0.01 27 6 -0.00 -0.00 -0.00 -0.01 0.02 -0.01 -0.01 0.02 -0.02 28 6 -0.03 -0.02 0.00 -0.02 -0.05 0.02 -0.01 -0.05 0.03 29 6 0.04 0.01 0.01 0.03 -0.02 0.02 0.03 -0.02 0.03 30 1 0.23 0.03 0.07 0.33 -0.01 0.10 0.42 0.00 0.13 31 1 -0.19 -0.25 0.08 0.09 0.13 -0.04 0.16 0.19 -0.06 32 1 -0.00 -0.00 -0.00 -0.01 0.02 -0.02 0.01 -0.00 0.01 33 1 -0.31 -0.04 -0.08 -0.16 -0.02 -0.04 -0.09 -0.00 -0.03 34 1 0.14 0.19 -0.07 -0.16 -0.29 0.10 -0.17 -0.28 0.12 64 65 66 E E E Frequencies -- 1333.4529 1379.9465 1379.9466 Red. masses -- 2.7061 2.1037 2.1037 Frc consts -- 2.8350 2.3602 2.3603 IR Inten -- 125.2626 21.3036 21.3012 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.00 0.00 0.03 -0.00 -0.00 -0.00 -0.03 -0.00 2 6 0.17 -0.00 -0.12 0.03 0.00 -0.02 -0.00 0.02 0.00 3 6 -0.04 0.03 0.03 -0.05 0.13 0.03 -0.00 0.00 0.00 4 6 -0.04 -0.05 0.02 -0.02 -0.06 0.01 0.00 -0.00 -0.00 5 6 0.03 0.00 -0.02 0.11 -0.00 -0.08 -0.00 -0.00 0.00 6 6 -0.04 0.05 0.02 -0.02 0.06 0.01 -0.00 -0.00 0.00 7 6 -0.04 -0.03 0.03 -0.05 -0.13 0.03 0.00 0.00 -0.00 8 1 -0.21 -0.38 0.15 0.19 0.37 -0.13 -0.01 -0.01 -0.00 9 1 0.07 -0.18 -0.05 -0.08 0.18 0.05 0.01 -0.02 -0.00 10 1 -0.00 0.00 0.01 -0.30 -0.00 0.21 0.00 -0.00 -0.00 11 1 0.07 0.18 -0.05 -0.08 -0.18 0.05 -0.00 -0.02 0.00 12 1 -0.21 0.38 0.15 0.19 -0.37 -0.13 0.01 -0.01 0.00 13 6 -0.07 0.14 0.06 -0.01 0.02 0.01 -0.02 -0.02 -0.02 14 6 -0.05 -0.01 -0.02 -0.07 0.01 -0.02 0.11 -0.02 0.03 15 6 0.04 -0.02 -0.00 0.02 -0.02 -0.00 -0.03 0.04 0.01 16 6 0.01 0.01 0.01 0.03 0.05 0.04 -0.05 -0.08 -0.07 17 6 -0.02 -0.03 -0.02 -0.03 0.00 -0.01 0.05 -0.01 0.01 18 6 -0.01 -0.00 -0.01 0.04 -0.05 -0.02 -0.07 0.09 0.03 19 1 0.15 -0.26 -0.08 -0.11 0.16 0.07 0.20 -0.31 -0.11 20 1 0.23 -0.05 0.05 -0.08 0.00 -0.02 0.18 -0.02 0.04 21 1 0.00 -0.01 -0.00 -0.07 -0.13 -0.10 0.13 0.23 0.18 22 1 0.04 -0.02 0.00 0.07 -0.09 -0.03 -0.09 0.13 0.04 23 1 -0.14 0.01 -0.07 0.22 -0.01 0.06 -0.35 0.02 -0.11 24 6 -0.07 -0.14 0.06 -0.01 -0.02 0.01 0.02 -0.02 0.02 25 6 -0.01 0.00 -0.01 0.04 0.05 -0.02 0.07 0.09 -0.03 26 6 -0.02 0.03 -0.02 -0.03 -0.00 -0.01 -0.05 -0.01 -0.01 27 6 0.01 -0.01 0.01 0.03 -0.05 0.04 0.05 -0.08 0.07 28 6 0.04 0.02 -0.00 0.02 0.02 -0.00 0.03 0.04 -0.01 29 6 -0.05 0.01 -0.02 -0.07 -0.01 -0.02 -0.11 -0.02 -0.03 30 1 -0.13 -0.01 -0.07 0.22 0.01 0.06 0.35 0.02 0.11 31 1 0.04 0.02 0.00 0.07 0.09 -0.03 0.09 0.13 -0.04 32 1 0.00 0.01 -0.00 -0.07 0.13 -0.10 -0.13 0.22 -0.18 33 1 0.23 0.05 0.05 -0.08 -0.01 -0.02 -0.18 -0.02 -0.04 34 1 0.14 0.26 -0.08 -0.11 -0.16 0.07 -0.20 -0.31 0.11 67 68 69 A2 E E Frequencies -- 1384.1636 1390.8536 1390.8545 Red. masses -- 2.4078 4.0690 4.0689 Frc consts -- 2.7180 4.6377 4.6376 IR Inten -- 11.0340 255.1389 255.1360 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.01 0.33 -0.00 0.00 0.00 0.33 -0.00 2 6 0.03 -0.00 -0.02 -0.14 0.00 0.05 -0.00 -0.20 0.00 3 6 -0.04 0.10 0.03 0.02 -0.04 -0.01 0.03 -0.05 -0.01 4 6 -0.02 -0.05 0.01 0.05 0.10 -0.03 -0.04 0.02 0.02 5 6 0.09 0.00 -0.06 -0.05 -0.00 0.03 -0.00 0.01 0.00 6 6 -0.02 0.05 0.01 0.05 -0.10 -0.03 0.04 0.02 -0.02 7 6 -0.04 -0.10 0.03 0.02 0.04 -0.01 -0.03 -0.05 0.01 8 1 0.13 0.26 -0.10 0.07 0.18 -0.08 0.09 0.18 -0.04 9 1 -0.05 0.12 0.03 -0.12 0.26 0.08 -0.06 0.23 0.04 10 1 -0.22 0.00 0.15 -0.11 -0.00 0.07 -0.00 0.02 0.00 11 1 -0.05 -0.12 0.03 -0.12 -0.26 0.08 0.06 0.23 -0.04 12 1 0.13 -0.26 -0.10 0.07 -0.18 -0.08 -0.09 0.18 0.04 13 6 -0.02 -0.03 -0.02 -0.19 0.03 -0.03 0.03 -0.16 -0.04 14 6 0.10 -0.01 0.03 -0.03 -0.01 -0.01 0.07 0.00 0.02 15 6 -0.03 0.04 0.01 -0.00 0.07 0.04 -0.07 0.07 0.02 16 6 -0.04 -0.08 -0.06 -0.00 -0.03 -0.02 -0.03 -0.03 -0.03 17 6 0.05 -0.01 0.01 0.06 -0.04 -0.00 0.10 0.02 0.04 18 6 -0.06 0.08 0.03 -0.03 0.06 0.02 -0.01 0.01 0.00 19 1 0.16 -0.24 -0.10 0.04 -0.07 0.00 -0.16 0.21 0.09 20 1 0.13 -0.01 0.03 0.06 -0.04 -0.01 -0.36 0.05 -0.09 21 1 0.11 0.19 0.15 -0.01 -0.05 -0.04 -0.05 -0.07 -0.06 22 1 -0.08 0.11 0.03 0.23 -0.27 -0.08 0.06 -0.12 -0.05 23 1 -0.29 0.02 -0.10 0.27 -0.03 0.07 0.06 -0.02 0.05 24 6 -0.02 0.03 -0.02 -0.19 -0.03 -0.03 -0.03 -0.16 0.04 25 6 -0.06 -0.08 0.03 -0.03 -0.07 0.02 0.01 0.01 -0.00 26 6 0.05 0.01 0.01 0.06 0.04 -0.00 -0.10 0.02 -0.04 27 6 -0.04 0.08 -0.06 -0.00 0.03 -0.02 0.03 -0.03 0.03 28 6 -0.03 -0.04 0.01 -0.00 -0.07 0.04 0.07 0.07 -0.02 29 6 0.10 0.01 0.03 -0.02 0.01 -0.01 -0.07 0.00 -0.02 30 1 -0.29 -0.02 -0.10 0.27 0.03 0.07 -0.06 -0.02 -0.04 31 1 -0.08 -0.11 0.03 0.23 0.27 -0.08 -0.06 -0.12 0.05 32 1 0.11 -0.19 0.15 -0.01 0.05 -0.04 0.05 -0.07 0.06 33 1 0.13 0.01 0.03 0.06 0.04 -0.01 0.36 0.05 0.09 34 1 0.16 0.24 -0.10 0.04 0.07 0.00 0.16 0.21 -0.09 70 71 72 A2 E E Frequencies -- 1482.4043 1493.3201 1493.3203 Red. masses -- 2.2680 2.3970 2.3970 Frc consts -- 2.9364 3.1493 3.1493 IR Inten -- 20.5357 85.7165 85.7206 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.02 -0.08 -0.00 -0.00 -0.00 0.08 -0.00 2 6 0.07 0.00 -0.04 0.13 0.00 -0.07 0.00 -0.02 -0.00 3 6 -0.03 -0.05 0.02 -0.05 -0.07 0.03 0.01 -0.01 -0.01 4 6 0.02 0.10 -0.01 0.02 0.13 -0.01 -0.01 -0.01 0.01 5 6 0.02 -0.00 -0.02 0.05 -0.00 -0.04 0.00 0.01 -0.00 6 6 0.02 -0.10 -0.01 0.02 -0.13 -0.01 0.01 -0.01 -0.01 7 6 -0.03 0.05 0.02 -0.05 0.07 0.03 -0.01 -0.01 0.01 8 1 -0.08 -0.01 0.05 -0.12 -0.05 0.08 0.03 0.07 -0.02 9 1 -0.15 0.24 0.11 -0.20 0.30 0.14 -0.02 0.07 0.02 10 1 -0.26 -0.00 0.18 -0.38 -0.00 0.26 -0.00 0.01 0.00 11 1 -0.15 -0.24 0.11 -0.20 -0.30 0.14 0.02 0.07 -0.02 12 1 -0.08 0.01 0.05 -0.12 0.05 0.08 -0.03 0.07 0.02 13 6 -0.03 -0.06 -0.04 0.04 0.05 0.03 -0.05 -0.10 -0.06 14 6 -0.03 0.06 0.02 0.04 -0.04 -0.01 -0.02 0.07 0.03 15 6 0.08 -0.07 -0.01 -0.05 0.03 -0.00 0.09 -0.08 -0.02 16 6 -0.01 -0.02 -0.02 0.00 0.03 0.02 -0.03 -0.04 -0.03 17 6 -0.10 0.03 -0.01 0.07 -0.02 0.01 -0.10 0.05 -0.01 18 6 0.06 0.00 0.02 -0.04 -0.02 -0.02 0.08 -0.00 0.02 19 1 0.03 0.07 0.05 -0.05 -0.02 -0.03 -0.01 0.15 0.08 20 1 0.28 0.01 0.11 -0.24 0.00 -0.08 0.28 0.02 0.12 21 1 0.13 0.23 0.18 -0.10 -0.16 -0.13 0.16 0.28 0.22 22 1 -0.13 0.24 0.11 0.04 -0.11 -0.06 -0.17 0.30 0.13 23 1 0.05 0.06 0.05 -0.12 -0.03 -0.06 0.06 0.08 0.06 24 6 -0.03 0.06 -0.04 0.04 -0.05 0.03 0.05 -0.10 0.06 25 6 0.06 -0.00 0.02 -0.04 0.02 -0.02 -0.08 -0.00 -0.02 26 6 -0.10 -0.03 -0.01 0.07 0.02 0.01 0.10 0.05 0.01 27 6 -0.01 0.02 -0.02 0.00 -0.03 0.02 0.03 -0.04 0.03 28 6 0.08 0.07 -0.01 -0.05 -0.03 -0.00 -0.09 -0.08 0.02 29 6 -0.03 -0.06 0.02 0.04 0.04 -0.01 0.03 0.07 -0.03 30 1 0.05 -0.06 0.05 -0.12 0.03 -0.06 -0.06 0.08 -0.06 31 1 -0.13 -0.24 0.11 0.04 0.11 -0.06 0.17 0.30 -0.13 32 1 0.13 -0.23 0.18 -0.10 0.16 -0.13 -0.16 0.28 -0.23 33 1 0.28 -0.01 0.11 -0.24 -0.00 -0.08 -0.28 0.02 -0.12 34 1 0.03 -0.07 0.05 -0.05 0.02 -0.03 0.01 0.15 -0.08 73 74 75 E E A1 Frequencies -- 1528.6710 1528.6712 1529.9378 Red. masses -- 2.1705 2.1706 2.0587 Frc consts -- 2.9885 2.9885 2.8392 IR Inten -- 59.7763 59.7787 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.00 0.00 0.00 -0.08 -0.00 0.00 -0.00 0.00 2 6 0.02 0.00 -0.01 -0.00 0.13 0.00 0.00 0.08 -0.00 3 6 -0.01 -0.01 0.00 0.06 -0.07 -0.04 0.04 -0.04 -0.03 4 6 0.00 0.01 -0.00 -0.06 -0.07 0.05 -0.05 -0.06 0.03 5 6 0.01 0.00 -0.00 -0.00 0.07 0.00 0.00 0.05 -0.00 6 6 0.00 -0.01 -0.00 0.06 -0.07 -0.05 0.05 -0.06 -0.03 7 6 -0.01 0.01 0.00 -0.06 -0.07 0.04 -0.04 -0.04 0.03 8 1 -0.02 -0.01 0.01 0.13 0.37 -0.11 0.08 0.25 -0.07 9 1 -0.01 0.02 0.01 -0.12 0.33 0.08 -0.09 0.25 0.06 10 1 -0.03 0.00 0.02 0.00 0.08 -0.00 -0.00 0.07 0.00 11 1 -0.01 -0.02 0.01 0.12 0.33 -0.08 0.09 0.25 -0.06 12 1 -0.02 0.01 0.01 -0.13 0.37 0.11 -0.08 0.25 0.07 13 6 0.10 -0.05 0.00 -0.05 0.05 0.00 0.07 -0.04 0.00 14 6 -0.08 -0.02 -0.04 0.05 0.00 0.02 -0.06 -0.02 -0.03 15 6 -0.03 0.08 0.04 0.01 -0.04 -0.02 -0.02 0.07 0.03 16 6 0.05 -0.03 0.00 -0.03 0.02 0.00 0.05 -0.03 0.00 17 6 -0.07 -0.02 -0.04 0.05 0.01 0.02 -0.07 -0.01 -0.03 18 6 -0.03 0.08 0.04 0.01 -0.04 -0.02 -0.02 0.06 0.03 19 1 0.22 -0.27 -0.10 -0.13 0.13 0.05 0.18 -0.20 -0.07 20 1 0.28 -0.05 0.06 -0.19 0.03 -0.05 0.26 -0.04 0.06 21 1 0.06 -0.05 -0.01 -0.05 -0.00 -0.02 0.06 -0.03 -0.00 22 1 0.20 -0.24 -0.07 -0.10 0.11 0.03 0.17 -0.20 -0.06 23 1 0.33 -0.07 0.09 -0.21 0.03 -0.06 0.26 -0.05 0.07 24 6 0.10 0.05 0.00 0.05 0.05 -0.00 -0.07 -0.04 -0.00 25 6 -0.03 -0.08 0.04 -0.01 -0.04 0.02 0.02 0.06 -0.03 26 6 -0.07 0.02 -0.04 -0.05 0.01 -0.02 0.07 -0.01 0.03 27 6 0.05 0.03 0.00 0.03 0.02 -0.00 -0.05 -0.03 -0.00 28 6 -0.03 -0.08 0.04 -0.01 -0.04 0.02 0.02 0.07 -0.03 29 6 -0.08 0.02 -0.04 -0.05 0.00 -0.02 0.06 -0.02 0.03 30 1 0.33 0.07 0.09 0.21 0.03 0.06 -0.26 -0.05 -0.07 31 1 0.20 0.24 -0.07 0.10 0.11 -0.03 -0.17 -0.20 0.06 32 1 0.06 0.05 -0.01 0.05 -0.00 0.02 -0.06 -0.03 0.00 33 1 0.28 0.05 0.06 0.19 0.03 0.05 -0.26 -0.04 -0.06 34 1 0.22 0.27 -0.10 0.13 0.13 -0.05 -0.18 -0.20 0.07 76 77 78 A2 E E Frequencies -- 1608.9608 1610.8524 1610.8524 Red. masses -- 4.1408 4.3419 4.3419 Frc consts -- 6.3158 6.6381 6.6381 IR Inten -- 0.3742 3.6856 3.6853 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.01 0.03 0.00 0.00 -0.00 0.03 -0.00 2 6 -0.08 -0.00 0.05 -0.14 -0.00 0.08 0.00 -0.01 -0.00 3 6 0.06 -0.06 -0.04 0.10 -0.09 -0.07 0.00 0.01 -0.00 4 6 -0.09 -0.01 0.06 -0.13 -0.02 0.09 -0.00 -0.01 0.00 5 6 0.17 -0.00 -0.11 0.24 0.00 -0.16 -0.00 0.00 0.00 6 6 -0.09 0.01 0.06 -0.13 0.02 0.09 0.00 -0.01 -0.00 7 6 0.06 0.06 -0.04 0.10 0.09 -0.07 -0.00 0.00 0.00 8 1 -0.05 -0.19 0.04 -0.06 -0.26 0.05 -0.00 0.01 0.00 9 1 -0.05 -0.10 0.03 -0.07 -0.15 0.04 -0.01 0.01 0.00 10 1 -0.30 -0.00 0.20 -0.42 0.00 0.28 0.00 0.00 -0.00 11 1 -0.05 0.10 0.03 -0.07 0.15 0.04 0.01 0.01 -0.01 12 1 -0.05 0.19 0.04 -0.06 0.26 0.05 0.00 0.00 -0.00 13 6 0.04 0.07 0.05 -0.04 -0.06 -0.04 -0.06 -0.11 -0.07 14 6 -0.09 -0.02 -0.04 0.07 0.02 0.03 0.11 0.03 0.06 15 6 0.03 0.08 0.06 -0.03 -0.05 -0.04 -0.04 -0.10 -0.08 16 6 -0.08 -0.15 -0.11 0.06 0.10 0.08 0.10 0.18 0.14 17 6 0.05 0.07 0.06 -0.05 -0.05 -0.05 -0.06 -0.09 -0.08 18 6 0.02 -0.09 -0.04 -0.01 0.06 0.03 -0.03 0.11 0.06 19 1 -0.14 0.14 0.04 0.10 -0.09 -0.02 0.17 -0.16 -0.05 20 1 -0.06 0.09 0.03 0.06 -0.07 -0.02 0.07 -0.12 -0.04 21 1 0.15 0.26 0.20 -0.10 -0.19 -0.14 -0.18 -0.32 -0.25 22 1 0.11 -0.01 0.03 -0.08 -0.00 -0.03 -0.14 0.02 -0.03 23 1 0.19 -0.05 0.04 -0.13 0.04 -0.03 -0.22 0.07 -0.04 24 6 0.04 -0.07 0.05 -0.04 0.06 -0.04 0.06 -0.11 0.07 25 6 0.02 0.09 -0.04 -0.01 -0.06 0.03 0.03 0.11 -0.06 26 6 0.05 -0.07 0.06 -0.04 0.05 -0.05 0.06 -0.09 0.08 27 6 -0.08 0.15 -0.11 0.06 -0.10 0.08 -0.10 0.18 -0.14 28 6 0.03 -0.08 0.06 -0.03 0.05 -0.04 0.04 -0.10 0.08 29 6 -0.09 0.02 -0.04 0.07 -0.02 0.03 -0.11 0.04 -0.06 30 1 0.19 0.05 0.04 -0.12 -0.04 -0.03 0.22 0.07 0.04 31 1 0.11 0.01 0.03 -0.07 0.00 -0.03 0.15 0.02 0.03 32 1 0.15 -0.26 0.20 -0.10 0.18 -0.14 0.19 -0.32 0.25 33 1 -0.06 -0.09 0.03 0.06 0.07 -0.02 -0.07 -0.12 0.04 34 1 -0.14 -0.14 0.04 0.10 0.09 -0.02 -0.17 -0.16 0.05 79 80 81 E E A1 Frequencies -- 1641.7998 1641.7998 1655.0502 Red. masses -- 5.1408 5.1408 5.4373 Frc consts -- 8.1644 8.1644 8.7752 IR Inten -- 253.0692 253.0730 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 2 6 -0.00 0.00 0.01 0.00 0.11 -0.00 -0.00 -0.11 0.00 3 6 0.00 -0.00 -0.00 0.03 -0.22 -0.03 -0.03 0.17 0.02 4 6 -0.00 -0.00 0.00 0.05 0.24 -0.03 -0.03 -0.17 0.02 5 6 0.01 -0.00 -0.01 -0.00 -0.12 0.00 0.00 0.08 -0.00 6 6 -0.00 0.00 0.00 -0.05 0.24 0.03 0.03 -0.17 -0.02 7 6 0.00 0.00 -0.00 -0.03 -0.22 0.03 0.03 0.17 -0.02 8 1 -0.00 -0.01 -0.00 0.17 0.20 -0.12 -0.12 -0.16 0.09 9 1 0.00 -0.01 0.00 0.19 -0.25 -0.14 -0.12 0.15 0.09 10 1 -0.01 -0.00 0.00 0.00 -0.14 -0.00 -0.00 0.09 0.00 11 1 -0.00 0.00 0.00 -0.19 -0.25 0.14 0.12 0.15 -0.09 12 1 -0.00 0.01 -0.00 -0.17 0.20 0.12 0.12 -0.16 -0.09 13 6 0.08 -0.05 -0.00 -0.05 0.02 -0.01 -0.09 0.05 -0.00 14 6 -0.18 0.07 -0.02 0.11 -0.04 0.02 0.16 -0.06 0.02 15 6 0.16 -0.15 -0.03 -0.09 0.08 0.01 -0.13 0.11 0.02 16 6 -0.09 0.06 0.00 0.06 -0.03 0.00 0.07 -0.04 0.00 17 6 0.20 -0.07 0.03 -0.12 0.04 -0.02 -0.16 0.05 -0.02 18 6 -0.15 0.12 0.02 0.09 -0.07 -0.01 0.13 -0.11 -0.02 19 1 0.08 -0.22 -0.11 -0.04 0.12 0.06 -0.08 0.19 0.09 20 1 -0.26 -0.04 -0.12 0.16 0.02 0.07 0.19 0.03 0.09 21 1 -0.11 0.06 -0.00 0.06 -0.04 -0.00 0.08 -0.05 -0.00 22 1 -0.11 0.25 0.12 0.06 -0.14 -0.07 0.07 -0.18 -0.09 23 1 0.22 0.04 0.11 -0.14 -0.02 -0.06 -0.20 -0.03 -0.09 24 6 0.08 0.05 -0.00 0.05 0.02 0.01 0.09 0.05 0.00 25 6 -0.15 -0.12 0.02 -0.09 -0.07 0.01 -0.13 -0.11 0.02 26 6 0.20 0.07 0.03 0.12 0.04 0.02 0.16 0.05 0.02 27 6 -0.09 -0.06 0.00 -0.06 -0.02 -0.00 -0.07 -0.04 -0.00 28 6 0.16 0.15 -0.03 0.09 0.08 -0.01 0.13 0.11 -0.02 29 6 -0.18 -0.07 -0.02 -0.11 -0.04 -0.02 -0.16 -0.06 -0.02 30 1 0.22 -0.04 0.11 0.13 -0.02 0.06 0.20 -0.03 0.09 31 1 -0.11 -0.25 0.12 -0.05 -0.14 0.07 -0.07 -0.18 0.09 32 1 -0.11 -0.06 -0.00 -0.06 -0.04 0.00 -0.08 -0.05 0.00 33 1 -0.26 0.04 -0.12 -0.16 0.02 -0.07 -0.19 0.03 -0.09 34 1 0.08 0.22 -0.11 0.04 0.12 -0.06 0.08 0.19 -0.09 82 83 84 E E A1 Frequencies -- 3209.0962 3209.0962 3209.1546 Red. masses -- 1.0876 1.0876 1.0876 Frc consts -- 6.5989 6.5989 6.5991 IR Inten -- 0.0260 0.0261 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 2 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 3 6 0.01 0.01 -0.01 0.00 0.00 -0.00 0.01 0.00 -0.00 4 6 -0.02 0.02 0.02 -0.00 0.00 0.00 -0.02 0.01 0.01 5 6 -0.00 -0.05 0.00 0.00 -0.00 -0.00 -0.00 -0.03 0.00 6 6 0.02 0.02 -0.02 0.00 0.00 -0.00 0.02 0.01 -0.01 7 6 -0.01 0.01 0.01 -0.00 -0.00 0.00 -0.01 0.00 0.00 8 1 0.11 -0.07 -0.08 0.00 -0.00 -0.00 0.07 -0.05 -0.05 9 1 -0.27 -0.20 0.19 -0.01 -0.01 0.01 -0.19 -0.14 0.14 10 1 0.00 0.56 0.00 -0.00 0.02 -0.00 0.00 0.40 0.00 11 1 0.27 -0.20 -0.19 0.02 -0.01 -0.01 0.19 -0.14 -0.14 12 1 -0.11 -0.07 0.08 -0.01 -0.01 0.01 -0.07 -0.05 0.05 13 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 14 6 -0.00 0.01 0.00 -0.00 -0.01 -0.01 0.00 -0.01 -0.00 15 6 -0.01 -0.01 -0.01 0.02 0.01 0.01 0.02 0.01 0.01 16 6 0.02 -0.01 0.00 -0.04 0.02 0.00 -0.03 0.02 0.00 17 6 -0.00 0.02 0.01 0.00 -0.02 -0.01 0.00 -0.02 -0.01 18 6 -0.00 -0.00 -0.00 0.01 0.00 0.01 0.01 0.00 0.00 19 1 0.06 0.03 0.04 -0.10 -0.05 -0.07 -0.08 -0.04 -0.05 20 1 0.02 -0.18 -0.10 -0.03 0.28 0.16 -0.02 0.24 0.14 21 1 -0.26 0.15 0.00 0.41 -0.24 0.00 0.35 -0.20 0.00 22 1 0.17 0.08 0.11 -0.26 -0.12 -0.16 -0.22 -0.10 -0.14 23 1 0.01 -0.07 -0.04 -0.01 0.11 0.06 -0.01 0.09 0.05 24 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 25 6 0.00 -0.00 0.00 0.01 -0.00 0.01 -0.01 0.00 -0.00 26 6 0.00 0.01 -0.01 0.00 0.03 -0.01 -0.00 -0.02 0.01 27 6 -0.02 -0.01 -0.00 -0.04 -0.02 0.00 0.03 0.02 0.00 28 6 0.01 -0.01 0.01 0.02 -0.01 0.01 -0.02 0.01 -0.01 29 6 0.00 0.01 -0.00 -0.00 0.01 -0.01 -0.00 -0.01 0.00 30 1 -0.01 -0.06 0.04 -0.01 -0.11 0.07 0.01 0.09 -0.05 31 1 -0.14 0.07 -0.09 -0.27 0.12 -0.17 0.22 -0.10 0.14 32 1 0.22 0.13 -0.00 0.43 0.25 0.00 -0.35 -0.20 -0.00 33 1 -0.01 -0.15 0.09 -0.03 -0.30 0.17 0.02 0.24 -0.14 34 1 -0.05 0.02 -0.03 -0.11 0.05 -0.07 0.08 -0.04 0.05 85 86 87 A2 E E Frequencies -- 3217.3375 3217.8465 3217.8465 Red. masses -- 1.0891 1.0893 1.0893 Frc consts -- 6.6420 6.6455 6.6455 IR Inten -- 0.3212 0.3100 0.3097 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 2 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 3 6 -0.01 -0.01 0.01 0.00 0.00 -0.00 0.02 0.01 -0.01 4 6 0.02 -0.01 -0.02 0.00 -0.00 -0.00 -0.03 0.02 0.02 5 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 6 6 0.02 0.01 -0.02 0.00 0.00 -0.00 -0.03 -0.02 0.02 7 6 -0.01 0.01 0.01 -0.00 0.00 0.00 0.02 -0.01 -0.01 8 1 0.15 -0.11 -0.11 0.02 -0.02 -0.02 -0.19 0.14 0.14 9 1 -0.24 -0.17 0.17 -0.01 -0.01 0.01 0.35 0.25 -0.25 10 1 0.00 -0.00 -0.00 0.00 -0.03 -0.00 -0.00 -0.00 0.00 11 1 -0.24 0.17 0.17 -0.01 0.01 0.01 0.35 -0.25 -0.25 12 1 0.15 0.11 -0.11 -0.01 -0.01 0.01 -0.20 -0.14 0.14 13 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 6 -0.00 0.02 0.01 -0.00 0.02 0.01 -0.00 0.01 0.01 15 6 -0.02 -0.01 -0.02 -0.03 -0.01 -0.02 -0.02 -0.01 -0.01 16 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 17 6 0.00 -0.03 -0.02 0.00 -0.03 -0.02 0.00 -0.02 -0.01 18 6 0.01 0.01 0.01 0.01 0.01 0.01 0.01 0.01 0.01 19 1 -0.17 -0.08 -0.11 -0.17 -0.08 -0.11 -0.13 -0.06 -0.08 20 1 -0.03 0.30 0.17 -0.03 0.37 0.21 -0.02 0.23 0.13 21 1 -0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.02 0.01 -0.00 22 1 0.27 0.12 0.17 0.34 0.16 0.22 0.20 0.09 0.13 23 1 0.02 -0.18 -0.11 0.02 -0.21 -0.13 0.01 -0.10 -0.06 24 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 25 6 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.01 26 6 0.00 0.03 -0.02 -0.00 -0.03 0.02 0.00 0.02 -0.01 27 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 28 6 -0.02 0.01 -0.02 0.03 -0.01 0.02 -0.02 0.01 -0.01 29 6 -0.00 -0.02 0.01 0.00 0.02 -0.01 -0.00 -0.01 0.00 30 1 0.02 0.18 -0.11 -0.02 -0.22 0.13 0.01 0.09 -0.06 31 1 0.27 -0.12 0.17 -0.35 0.16 -0.22 0.19 -0.09 0.12 32 1 -0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.02 -0.01 -0.00 33 1 -0.03 -0.30 0.17 0.04 0.38 -0.22 -0.02 -0.21 0.12 34 1 -0.17 0.08 -0.11 0.18 -0.08 0.12 -0.12 0.06 -0.08 88 89 90 E E A1 Frequencies -- 3223.6939 3223.6939 3224.4311 Red. masses -- 1.0923 1.0923 1.0925 Frc consts -- 6.6878 6.6878 6.6920 IR Inten -- 3.7154 3.7167 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 2 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 3 6 -0.02 -0.02 0.02 -0.00 -0.00 0.00 -0.02 -0.01 0.01 4 6 0.02 -0.01 -0.01 -0.00 0.00 0.00 0.01 -0.01 -0.01 5 6 0.00 -0.05 -0.00 0.00 0.00 -0.00 0.00 -0.03 -0.00 6 6 -0.02 -0.01 0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.01 7 6 0.02 -0.02 -0.02 -0.00 0.00 0.00 0.02 -0.01 -0.01 8 1 -0.27 0.19 0.20 0.01 -0.01 -0.01 -0.18 0.12 0.13 9 1 0.16 0.11 -0.11 0.03 0.02 -0.02 0.13 0.09 -0.09 10 1 -0.00 0.51 0.00 -0.00 -0.00 0.00 0.00 0.37 0.00 11 1 -0.16 0.11 0.11 0.03 -0.02 -0.02 -0.13 0.09 0.09 12 1 0.27 0.19 -0.20 0.01 0.01 -0.01 0.18 0.12 -0.13 13 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 14 6 0.00 -0.01 -0.01 -0.00 0.02 0.01 -0.00 0.02 0.01 15 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 16 6 0.02 -0.01 0.00 -0.03 0.02 0.00 -0.03 0.02 -0.00 17 6 -0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.01 0.01 18 6 0.01 0.01 0.01 -0.02 -0.01 -0.02 -0.02 -0.01 -0.01 19 1 -0.14 -0.07 -0.09 0.26 0.12 0.17 0.20 0.09 0.13 20 1 -0.01 0.13 0.07 0.01 -0.15 -0.09 0.01 -0.16 -0.09 21 1 -0.22 0.13 -0.00 0.38 -0.22 -0.00 0.32 -0.19 0.00 22 1 -0.06 -0.03 -0.04 0.17 0.08 0.11 0.14 0.07 0.09 23 1 -0.02 0.17 0.10 0.03 -0.28 -0.17 0.02 -0.22 -0.13 24 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 25 6 -0.01 0.01 -0.01 -0.02 0.01 -0.02 0.02 -0.01 0.01 26 6 0.00 -0.01 0.01 0.00 -0.01 0.01 -0.00 0.01 -0.01 27 6 -0.02 -0.01 -0.00 -0.03 -0.02 0.00 0.03 0.02 0.00 28 6 -0.00 0.00 -0.00 -0.01 0.01 -0.01 0.01 -0.01 0.01 29 6 -0.00 -0.02 0.01 -0.00 -0.02 0.01 0.00 0.02 -0.01 30 1 0.02 0.17 -0.10 0.03 0.28 -0.17 -0.02 -0.22 0.13 31 1 0.06 -0.03 0.04 0.17 -0.08 0.11 -0.14 0.07 -0.09 32 1 0.22 0.13 0.00 0.38 0.22 -0.00 -0.32 -0.19 0.00 33 1 0.01 0.13 -0.07 0.01 0.15 -0.09 -0.01 -0.16 0.09 34 1 0.14 -0.07 0.09 0.26 -0.12 0.17 -0.20 0.09 -0.13 91 92 93 A2 E E Frequencies -- 3231.1406 3232.2039 3232.2039 Red. masses -- 1.0944 1.0942 1.0942 Frc consts -- 6.7319 6.7350 6.7350 IR Inten -- 2.7787 0.6313 0.6318 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 2 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 3 6 0.02 0.02 -0.02 -0.00 -0.00 0.00 -0.03 -0.02 0.02 4 6 0.01 -0.01 -0.01 -0.01 0.00 0.00 -0.02 0.01 0.01 5 6 -0.00 0.00 0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 6 6 0.01 0.01 -0.01 0.01 0.00 -0.00 -0.02 -0.01 0.01 7 6 0.02 -0.02 -0.02 0.00 -0.00 -0.00 -0.03 0.02 0.02 8 1 -0.24 0.17 0.18 -0.05 0.04 0.04 0.34 -0.24 -0.25 9 1 -0.15 -0.11 0.11 -0.07 -0.05 0.05 0.19 0.14 -0.13 10 1 0.00 -0.00 -0.00 0.00 -0.09 -0.00 -0.00 -0.00 0.00 11 1 -0.15 0.11 0.11 0.07 -0.05 -0.05 0.19 -0.14 -0.13 12 1 -0.24 -0.17 0.18 0.05 0.04 -0.04 0.34 0.24 -0.25 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 -0.03 -0.02 0.00 -0.03 -0.02 0.00 -0.01 -0.01 15 6 -0.02 -0.01 -0.01 -0.02 -0.01 -0.01 -0.00 -0.00 -0.00 16 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 17 6 0.00 -0.02 -0.01 0.00 -0.01 -0.01 0.00 -0.02 -0.01 18 6 -0.02 -0.01 -0.02 -0.03 -0.01 -0.02 -0.02 -0.01 -0.01 19 1 0.27 0.12 0.18 0.30 0.14 0.20 0.24 0.11 0.16 20 1 -0.02 0.18 0.11 -0.02 0.16 0.09 -0.02 0.19 0.11 21 1 -0.00 -0.00 -0.00 0.04 -0.02 -0.00 -0.07 0.04 -0.00 22 1 0.17 0.08 0.11 0.22 0.10 0.14 0.04 0.02 0.03 23 1 -0.03 0.30 0.18 -0.04 0.39 0.23 -0.02 0.16 0.09 24 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 25 6 -0.02 0.01 -0.02 0.03 -0.01 0.02 -0.02 0.01 -0.01 26 6 0.00 0.02 -0.01 -0.00 -0.01 0.01 0.00 0.02 -0.01 27 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 0.00 28 6 -0.02 0.01 -0.01 0.02 -0.01 0.01 -0.00 0.00 -0.00 29 6 0.00 0.03 -0.02 -0.00 -0.03 0.02 0.00 0.01 -0.01 30 1 -0.03 -0.30 0.18 0.04 0.39 -0.23 -0.01 -0.15 0.09 31 1 0.17 -0.08 0.11 -0.22 0.10 -0.14 0.04 -0.02 0.02 32 1 -0.00 0.00 -0.00 -0.04 -0.02 0.00 -0.07 -0.04 -0.00 33 1 -0.02 -0.18 0.11 0.02 0.16 -0.09 -0.02 -0.19 0.11 34 1 0.27 -0.12 0.18 -0.30 0.14 -0.20 0.24 -0.11 0.16 94 95 96 E E A1 Frequencies -- 3234.1361 3234.1361 3235.0362 Red. masses -- 1.0971 1.0971 1.0971 Frc consts -- 6.7613 6.7613 6.7651 IR Inten -- 4.8646 4.8634 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 2 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 3 6 -0.02 -0.02 0.02 0.01 0.01 -0.01 0.02 0.01 -0.01 4 6 -0.02 0.02 0.02 0.00 -0.00 -0.00 0.02 -0.01 -0.01 5 6 0.00 0.03 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.00 6 6 0.02 0.02 -0.02 0.00 0.00 -0.00 -0.02 -0.01 0.01 7 6 0.02 -0.02 -0.02 0.01 -0.01 -0.01 -0.02 0.01 0.01 8 1 -0.28 0.20 0.20 -0.09 0.06 0.06 0.21 -0.15 -0.15 9 1 -0.25 -0.17 0.17 -0.04 -0.03 0.03 0.17 0.12 -0.12 10 1 -0.00 -0.27 0.00 0.00 -0.00 -0.00 -0.00 0.18 0.00 11 1 0.25 -0.17 -0.17 -0.04 0.03 0.03 -0.17 0.12 0.12 12 1 0.28 0.20 -0.20 -0.08 -0.06 0.06 -0.21 -0.15 0.15 13 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 14 6 0.00 -0.01 -0.00 -0.00 0.03 0.02 0.00 -0.02 -0.01 15 6 -0.01 -0.00 -0.01 0.02 0.01 0.01 -0.02 -0.01 -0.01 16 6 -0.01 0.01 -0.00 0.02 -0.01 -0.00 -0.01 0.01 -0.00 17 6 -0.00 0.02 0.01 0.00 -0.02 -0.01 -0.00 0.02 0.01 18 6 0.02 0.01 0.01 -0.02 -0.01 -0.01 0.02 0.01 0.01 19 1 -0.24 -0.11 -0.15 0.22 0.10 0.14 -0.24 -0.11 -0.15 20 1 0.02 -0.19 -0.11 -0.02 0.24 0.14 0.02 -0.21 -0.12 21 1 0.12 -0.07 0.00 -0.20 0.12 0.00 0.15 -0.09 0.00 22 1 0.10 0.05 0.06 -0.26 -0.12 -0.16 0.19 0.09 0.12 23 1 -0.01 0.08 0.05 0.03 -0.34 -0.20 -0.03 0.26 0.15 24 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 25 6 -0.02 0.01 -0.01 -0.02 0.01 -0.01 -0.02 0.01 -0.01 26 6 0.00 0.02 -0.01 0.00 0.02 -0.01 0.00 0.02 -0.01 27 6 0.01 0.01 0.00 0.02 0.01 -0.00 0.01 0.01 0.00 28 6 0.01 -0.00 0.01 0.02 -0.01 0.01 0.02 -0.01 0.01 29 6 -0.00 -0.01 0.00 -0.00 -0.03 0.02 -0.00 -0.02 0.01 30 1 0.01 0.08 -0.05 0.03 0.34 -0.20 0.03 0.26 -0.15 31 1 -0.10 0.05 -0.06 -0.26 0.12 -0.16 -0.19 0.09 -0.12 32 1 -0.12 -0.07 -0.00 -0.20 -0.12 0.00 -0.15 -0.09 -0.00 33 1 -0.02 -0.19 0.11 -0.02 -0.24 0.14 -0.02 -0.21 0.12 34 1 0.24 -0.11 0.15 0.22 -0.10 0.14 0.24 -0.11 0.15 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 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 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 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 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Molecular mass: 243.11738 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 4539.618020 4539.618020 8475.655312 X 0.992182 0.124800 0.000000 Y -0.124800 0.992182 0.000000 Z -0.000000 -0.000000 1.000000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01908 0.01908 0.01022 Rotational constants (GHZ): 0.39755 0.39755 0.21293 Zero-point vibrational energy 738616.7 (Joules/Mol) 176.53363 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 86.47 86.47 114.32 115.24 115.24 (Kelvin) 163.84 335.49 335.49 357.52 411.09 470.48 470.48 596.89 596.89 623.65 628.28 692.15 692.15 896.75 896.75 896.94 913.93 913.93 966.53 1007.59 1007.59 1037.83 1038.22 1132.86 1132.86 1184.95 1241.86 1241.86 1245.36 1339.36 1339.36 1399.57 1405.43 1405.43 1433.52 1433.52 1435.50 1454.54 1454.54 1457.68 1481.13 1481.13 1482.25 1513.93 1517.81 1517.81 1618.67 1624.62 1624.62 1732.93 1732.93 1734.41 1744.64 1758.02 1758.02 1769.21 1917.85 1918.54 1918.54 1985.44 1985.44 1991.50 2001.13 2001.13 2132.85 2148.55 2148.55 2199.42 2199.42 2201.24 2314.94 2317.66 2317.66 2362.18 2362.18 2381.25 4617.17 4617.17 4617.26 4629.03 4629.76 4629.76 4638.18 4638.18 4639.24 4648.89 4650.42 4650.42 4653.20 4653.20 4654.50 Zero-point correction= 0.281324 (Hartree/Particle) Thermal correction to Energy= 0.295780 Thermal correction to Enthalpy= 0.296724 Thermal correction to Gibbs Free Energy= 0.240906 Sum of electronic and zero-point Energies= -732.543774 Sum of electronic and thermal Energies= -732.529318 Sum of electronic and thermal Enthalpies= -732.528374 Sum of electronic and thermal Free Energies= -732.584193 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 185.605 59.054 117.480 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.366 Rotational 0.889 2.981 29.963 Vibrational 183.827 53.092 45.151 Vibration 1 0.597 1.973 4.454 Vibration 2 0.597 1.973 4.454 Vibration 3 0.600 1.963 3.904 Vibration 4 0.600 1.963 3.889 Vibration 5 0.600 1.963 3.889 Vibration 6 0.607 1.938 3.202 Vibration 7 0.654 1.790 1.854 Vibration 8 0.654 1.790 1.854 Vibration 9 0.662 1.765 1.741 Vibration 10 0.684 1.700 1.499 Vibration 11 0.711 1.622 1.275 Vibration 12 0.711 1.622 1.275 Vibration 13 0.778 1.438 0.910 Vibration 14 0.778 1.438 0.910 Vibration 15 0.794 1.397 0.847 Vibration 16 0.797 1.390 0.837 Vibration 17 0.837 1.292 0.707 Vibration 18 0.837 1.292 0.707 Q Log10(Q) Ln(Q) Total Bot 0.155315-110 -110.808787 -255.146661 Total V=0 0.390186D+19 18.591272 42.807985 Vib (Bot) 0.132201-124 -124.878765 -287.543983 Vib (Bot) 1 0.343602D+01 0.536056 1.234314 Vib (Bot) 2 0.343600D+01 0.536053 1.234308 Vib (Bot) 3 0.259205D+01 0.413643 0.952447 Vib (Bot) 4 0.257126D+01 0.410147 0.944398 Vib (Bot) 5 0.257123D+01 0.410141 0.944386 Vib (Bot) 6 0.179711D+01 0.254575 0.586181 Vib (Bot) 7 0.843488D+00 -0.073921 -0.170209 Vib (Bot) 8 0.843488D+00 -0.073921 -0.170209 Vib (Bot) 9 0.785987D+00 -0.104585 -0.240815 Vib (Bot) 10 0.670853D+00 -0.173373 -0.399205 Vib (Bot) 11 0.572442D+00 -0.242268 -0.557843 Vib (Bot) 12 0.572442D+00 -0.242268 -0.557843 Vib (Bot) 13 0.424905D+00 -0.371708 -0.855890 Vib (Bot) 14 0.424905D+00 -0.371708 -0.855890 Vib (Bot) 15 0.400882D+00 -0.396984 -0.914089 Vib (Bot) 16 0.396923D+00 -0.401293 -0.924012 Vib (Bot) 17 0.347337D+00 -0.459249 -1.057461 Vib (Bot) 18 0.347337D+00 -0.459249 -1.057461 Vib (V=0) 0.332119D+05 4.521294 10.410663 Vib (V=0) 1 0.397221D+01 0.599032 1.379322 Vib (V=0) 2 0.397219D+01 0.599030 1.379317 Vib (V=0) 3 0.313983D+01 0.496906 1.144168 Vib (V=0) 4 0.311943D+01 0.494075 1.137649 Vib (V=0) 5 0.311940D+01 0.494071 1.137640 Vib (V=0) 6 0.236537D+01 0.373899 0.860935 Vib (V=0) 7 0.148055D+01 0.170422 0.392412 Vib (V=0) 8 0.148055D+01 0.170422 0.392412 Vib (V=0) 9 0.143154D+01 0.155805 0.358754 Vib (V=0) 10 0.133669D+01 0.126029 0.290194 Vib (V=0) 11 0.126006D+01 0.100391 0.231159 Vib (V=0) 12 0.126006D+01 0.100391 0.231159 Vib (V=0) 13 0.115616D+01 0.063017 0.145103 Vib (V=0) 14 0.115616D+01 0.063017 0.145103 Vib (V=0) 15 0.114086D+01 0.057234 0.131786 Vib (V=0) 16 0.113840D+01 0.056293 0.129619 Vib (V=0) 17 0.110880D+01 0.044855 0.103282 Vib (V=0) 18 0.110880D+01 0.044855 0.103282 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.148997D+09 8.173178 18.819438 Rotational 0.788497D+06 5.896800 13.577884 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000000 -0.000000000 0.000000000 2 6 0.000000000 0.000000000 -0.000051731 3 6 0.000042826 0.000006324 0.000045962 4 6 -0.000059542 -0.000006901 0.000036337 5 6 -0.000000000 0.000000000 -0.000051097 6 6 0.000059542 0.000006901 0.000036337 7 6 -0.000042826 -0.000006324 0.000045962 8 1 0.000008631 0.000000333 -0.000013978 9 1 -0.000016406 -0.000005730 -0.000013043 10 1 0.000000000 0.000000000 0.000001019 11 1 0.000016406 0.000005730 -0.000013043 12 1 -0.000008631 -0.000000333 -0.000013978 13 6 0.000037354 -0.000024734 0.000025865 14 6 -0.000030654 0.000054979 0.000004919 15 6 -0.000028456 -0.000027485 -0.000057863 16 6 0.000036896 -0.000024430 0.000025548 17 6 -0.000024021 0.000062233 0.000021525 18 6 -0.000035722 -0.000011028 -0.000050881 19 1 0.000009954 -0.000000543 0.000013062 20 1 0.000006163 -0.000020674 -0.000002586 21 1 -0.000000736 0.000000487 -0.000000509 22 1 0.000012672 0.000008202 0.000015628 23 1 0.000010233 -0.000012824 0.000000916 24 6 -0.000037354 0.000024734 0.000025865 25 6 0.000035722 0.000011028 -0.000050881 26 6 0.000024021 -0.000062233 0.000021525 27 6 -0.000036896 0.000024430 0.000025548 28 6 0.000028456 0.000027485 -0.000057863 29 6 0.000030654 -0.000054979 0.000004919 30 1 -0.000010233 0.000012824 0.000000916 31 1 -0.000012672 -0.000008202 0.000015628 32 1 0.000000736 -0.000000487 -0.000000509 33 1 -0.000006163 0.000020674 -0.000002586 34 1 -0.000009954 0.000000543 0.000013062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062233 RMS 0.000026883 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000033719 RMS 0.000011976 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 --- 0.01169 0.01169 0.01421 0.01421 0.01509 Eigenvalues --- 0.01627 0.01735 0.01735 0.01749 0.01813 Eigenvalues --- 0.01813 0.02290 0.02317 0.02350 0.02350 Eigenvalues --- 0.02422 0.02422 0.02523 0.02707 0.02715 Eigenvalues --- 0.02715 0.02721 0.02721 0.02735 0.02768 Eigenvalues --- 0.02768 0.02843 0.02896 0.02896 0.03163 Eigenvalues --- 0.04943 0.11240 0.11240 0.11248 0.11785 Eigenvalues --- 0.11785 0.11945 0.12173 0.12173 0.12210 Eigenvalues --- 0.12665 0.12665 0.12675 0.13030 0.13030 Eigenvalues --- 0.13047 0.18288 0.18288 0.18934 0.19363 Eigenvalues --- 0.19363 0.19431 0.19533 0.19533 0.19886 Eigenvalues --- 0.19886 0.20209 0.20390 0.27639 0.27639 Eigenvalues --- 0.29539 0.30198 0.30198 0.34989 0.34989 Eigenvalues --- 0.35981 0.36444 0.36444 0.36449 0.36515 Eigenvalues --- 0.36515 0.36646 0.36646 0.36647 0.36671 Eigenvalues --- 0.36786 0.36893 0.36893 0.37613 0.37639 Eigenvalues --- 0.37639 0.41962 0.41962 0.42014 0.44291 Eigenvalues --- 0.44291 0.45041 0.45667 0.45667 0.45776 Eigenvalues --- 0.46535 0.46961 0.46961 0.51539 0.51539 Eigenvalues --- 0.51557 Angle between quadratic step and forces= 47.09 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00031645 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.85D-09 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73920 0.00001 0.00000 -0.00001 -0.00001 2.73919 R2 2.73920 0.00001 0.00000 -0.00001 -0.00001 2.73919 R3 2.73920 0.00001 0.00000 -0.00001 -0.00001 2.73919 R4 2.68406 0.00003 0.00000 0.00008 0.00008 2.68414 R5 2.68406 0.00003 0.00000 0.00008 0.00008 2.68414 R6 2.62205 -0.00000 0.00000 -0.00000 -0.00000 2.62205 R7 2.04931 -0.00000 0.00000 0.00000 0.00000 2.04931 R8 2.64590 -0.00003 0.00000 -0.00009 -0.00009 2.64581 R9 2.05103 0.00001 0.00000 0.00002 0.00002 2.05106 R10 2.64590 -0.00003 0.00000 -0.00009 -0.00009 2.64581 R11 2.05236 0.00000 0.00000 0.00001 0.00001 2.05237 R12 2.62205 -0.00000 0.00000 -0.00000 -0.00000 2.62205 R13 2.05103 0.00001 0.00000 0.00002 0.00002 2.05106 R14 2.04931 -0.00000 0.00000 0.00000 0.00000 2.04931 R15 2.68406 0.00003 0.00000 0.00008 0.00008 2.68414 R16 2.68406 0.00003 0.00000 0.00008 0.00008 2.68414 R17 2.62205 -0.00000 0.00000 -0.00000 -0.00000 2.62205 R18 2.04931 -0.00000 0.00000 0.00000 0.00000 2.04931 R19 2.64590 -0.00003 0.00000 -0.00009 -0.00009 2.64581 R20 2.05103 0.00001 0.00000 0.00002 0.00002 2.05106 R21 2.64590 -0.00003 0.00000 -0.00009 -0.00009 2.64581 R22 2.05236 0.00000 0.00000 0.00001 0.00001 2.05237 R23 2.62205 -0.00000 0.00000 -0.00000 -0.00000 2.62205 R24 2.05103 0.00001 0.00000 0.00002 0.00002 2.05106 R25 2.04931 -0.00000 0.00000 0.00000 0.00000 2.04931 R26 2.68406 0.00003 0.00000 0.00008 0.00008 2.68414 R27 2.68406 0.00003 0.00000 0.00008 0.00008 2.68414 R28 2.62205 -0.00000 0.00000 -0.00000 -0.00000 2.62205 R29 2.04931 -0.00000 0.00000 0.00000 0.00000 2.04931 R30 2.64590 -0.00003 0.00000 -0.00009 -0.00009 2.64581 R31 2.05103 0.00001 0.00000 0.00002 0.00002 2.05106 R32 2.64590 -0.00003 0.00000 -0.00009 -0.00009 2.64581 R33 2.05236 0.00000 0.00000 0.00001 0.00001 2.05237 R34 2.62205 -0.00000 0.00000 -0.00000 -0.00000 2.62205 R35 2.05103 0.00001 0.00000 0.00002 0.00002 2.05106 R36 2.04931 -0.00000 0.00000 0.00000 0.00000 2.04931 A1 2.09440 -0.00000 0.00000 -0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 -0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 2.10738 0.00001 0.00000 0.00003 0.00003 2.10740 A5 2.10738 0.00001 0.00000 0.00003 0.00003 2.10740 A6 2.06843 -0.00002 0.00000 -0.00005 -0.00005 2.06838 A7 2.10321 -0.00000 0.00000 -0.00001 -0.00001 2.10320 A8 2.08555 -0.00002 0.00000 -0.00014 -0.00014 2.08541 A9 2.09282 0.00002 0.00000 0.00015 0.00015 2.09298 A10 2.09471 0.00001 0.00000 0.00002 0.00002 2.09473 A11 2.09236 -0.00002 0.00000 -0.00017 -0.00017 2.09218 A12 2.09610 0.00002 0.00000 0.00016 0.00016 2.09625 A13 2.10167 0.00001 0.00000 0.00003 0.00003 2.10170 A14 2.09076 -0.00001 0.00000 -0.00001 -0.00001 2.09074 A15 2.09076 -0.00001 0.00000 -0.00001 -0.00001 2.09074 A16 2.09471 0.00001 0.00000 0.00002 0.00002 2.09473 A17 2.09610 0.00002 0.00000 0.00016 0.00016 2.09625 A18 2.09236 -0.00002 0.00000 -0.00017 -0.00017 2.09218 A19 2.10321 -0.00000 0.00000 -0.00001 -0.00001 2.10320 A20 2.08555 -0.00002 0.00000 -0.00014 -0.00014 2.08541 A21 2.09282 0.00002 0.00000 0.00015 0.00015 2.09298 A22 2.10738 0.00001 0.00000 0.00003 0.00003 2.10740 A23 2.10738 0.00001 0.00000 0.00003 0.00003 2.10740 A24 2.06843 -0.00002 0.00000 -0.00005 -0.00005 2.06838 A25 2.10321 -0.00000 0.00000 -0.00001 -0.00001 2.10320 A26 2.08555 -0.00002 0.00000 -0.00014 -0.00014 2.08541 A27 2.09282 0.00002 0.00000 0.00015 0.00015 2.09298 A28 2.09471 0.00001 0.00000 0.00002 0.00002 2.09473 A29 2.09236 -0.00002 0.00000 -0.00017 -0.00017 2.09218 A30 2.09610 0.00002 0.00000 0.00016 0.00016 2.09625 A31 2.10167 0.00001 0.00000 0.00003 0.00003 2.10170 A32 2.09076 -0.00001 0.00000 -0.00001 -0.00001 2.09074 A33 2.09076 -0.00001 0.00000 -0.00001 -0.00001 2.09074 A34 2.09471 0.00001 0.00000 0.00002 0.00002 2.09473 A35 2.09610 0.00002 0.00000 0.00016 0.00016 2.09625 A36 2.09236 -0.00002 0.00000 -0.00017 -0.00017 2.09218 A37 2.10321 -0.00000 0.00000 -0.00001 -0.00001 2.10320 A38 2.08555 -0.00002 0.00000 -0.00014 -0.00014 2.08541 A39 2.09282 0.00002 0.00000 0.00015 0.00015 2.09298 A40 2.10738 0.00001 0.00000 0.00003 0.00003 2.10740 A41 2.10738 0.00001 0.00000 0.00003 0.00003 2.10740 A42 2.06843 -0.00002 0.00000 -0.00005 -0.00005 2.06838 A43 2.10321 -0.00000 0.00000 -0.00001 -0.00001 2.10320 A44 2.08555 -0.00002 0.00000 -0.00014 -0.00014 2.08541 A45 2.09282 0.00002 0.00000 0.00015 0.00015 2.09298 A46 2.09471 0.00001 0.00000 0.00002 0.00002 2.09473 A47 2.09236 -0.00002 0.00000 -0.00017 -0.00017 2.09218 A48 2.09610 0.00002 0.00000 0.00016 0.00016 2.09625 A49 2.10167 0.00001 0.00000 0.00003 0.00003 2.10170 A50 2.09076 -0.00001 0.00000 -0.00001 -0.00001 2.09074 A51 2.09076 -0.00001 0.00000 -0.00001 -0.00001 2.09074 A52 2.09471 0.00001 0.00000 0.00002 0.00002 2.09473 A53 2.09610 0.00002 0.00000 0.00016 0.00016 2.09625 A54 2.09236 -0.00002 0.00000 -0.00017 -0.00017 2.09218 A55 2.10321 -0.00000 0.00000 -0.00001 -0.00001 2.10320 A56 2.08555 -0.00002 0.00000 -0.00014 -0.00014 2.08541 A57 2.09282 0.00002 0.00000 0.00015 0.00015 2.09298 D1 -2.55719 0.00001 0.00000 0.00022 0.00022 -2.55697 D2 0.58441 0.00001 0.00000 0.00022 0.00022 0.58463 D3 0.58441 0.00001 0.00000 0.00022 0.00022 0.58463 D4 -2.55719 0.00001 0.00000 0.00022 0.00022 -2.55697 D5 0.58441 0.00001 0.00000 0.00022 0.00022 0.58463 D6 -2.55719 0.00001 0.00000 0.00022 0.00022 -2.55697 D7 -2.55719 0.00001 0.00000 0.00022 0.00022 -2.55697 D8 0.58441 0.00001 0.00000 0.00022 0.00022 0.58463 D9 -2.55719 0.00001 0.00000 0.00022 0.00022 -2.55697 D10 0.58441 0.00001 0.00000 0.00022 0.00022 0.58463 D11 0.58441 0.00001 0.00000 0.00022 0.00022 0.58463 D12 -2.55719 0.00001 0.00000 0.00022 0.00022 -2.55697 D13 3.12870 -0.00000 0.00000 -0.00004 -0.00004 3.12866 D14 0.04781 0.00000 0.00000 -0.00005 -0.00005 0.04776 D15 -0.01290 -0.00000 0.00000 -0.00004 -0.00004 -0.01294 D16 -3.09379 0.00000 0.00000 -0.00005 -0.00005 -3.09384 D17 3.12870 -0.00000 0.00000 -0.00004 -0.00004 3.12866 D18 0.04781 0.00000 0.00000 -0.00005 -0.00005 0.04776 D19 -0.01290 -0.00000 0.00000 -0.00004 -0.00004 -0.01294 D20 -3.09379 0.00000 0.00000 -0.00005 -0.00005 -3.09384 D21 0.02568 0.00000 0.00000 0.00008 0.00008 0.02577 D22 -3.10887 0.00000 0.00000 0.00015 0.00015 -3.10872 D23 3.10632 -0.00000 0.00000 0.00008 0.00008 3.10640 D24 -0.02823 0.00000 0.00000 0.00015 0.00015 -0.02809 D25 -0.01289 -0.00000 0.00000 -0.00004 -0.00004 -0.01293 D26 3.12870 -0.00000 0.00000 -0.00004 -0.00004 3.12866 D27 3.12165 -0.00000 0.00000 -0.00011 -0.00011 3.12154 D28 -0.01994 -0.00000 0.00000 -0.00011 -0.00011 -0.02005 D29 -0.01289 -0.00000 0.00000 -0.00004 -0.00004 -0.01293 D30 3.12165 -0.00000 0.00000 -0.00011 -0.00011 3.12154 D31 3.12870 -0.00000 0.00000 -0.00004 -0.00004 3.12866 D32 -0.01994 -0.00000 0.00000 -0.00011 -0.00011 -0.02005 D33 0.02568 0.00000 0.00000 0.00008 0.00008 0.02577 D34 3.10632 -0.00000 0.00000 0.00008 0.00008 3.10640 D35 -3.10887 0.00000 0.00000 0.00015 0.00015 -3.10872 D36 -0.02823 0.00000 0.00000 0.00015 0.00015 -0.02809 D37 3.12870 -0.00000 0.00000 -0.00004 -0.00004 3.12866 D38 0.04781 0.00000 0.00000 -0.00005 -0.00005 0.04776 D39 -0.01290 -0.00000 0.00000 -0.00004 -0.00004 -0.01294 D40 -3.09379 0.00000 0.00000 -0.00005 -0.00005 -3.09384 D41 3.12870 -0.00000 0.00000 -0.00004 -0.00004 3.12866 D42 0.04781 0.00000 0.00000 -0.00005 -0.00005 0.04776 D43 -0.01290 -0.00000 0.00000 -0.00004 -0.00004 -0.01294 D44 -3.09379 0.00000 0.00000 -0.00005 -0.00005 -3.09384 D45 0.02568 0.00000 0.00000 0.00008 0.00008 0.02577 D46 -3.10887 0.00000 0.00000 0.00015 0.00015 -3.10872 D47 3.10632 -0.00000 0.00000 0.00008 0.00008 3.10640 D48 -0.02823 0.00000 0.00000 0.00015 0.00015 -0.02809 D49 -0.01289 -0.00000 0.00000 -0.00004 -0.00004 -0.01293 D50 3.12870 -0.00000 0.00000 -0.00004 -0.00004 3.12866 D51 3.12165 -0.00000 0.00000 -0.00011 -0.00011 3.12154 D52 -0.01994 -0.00000 0.00000 -0.00011 -0.00011 -0.02005 D53 -0.01289 -0.00000 0.00000 -0.00004 -0.00004 -0.01293 D54 3.12165 -0.00000 0.00000 -0.00011 -0.00011 3.12154 D55 3.12870 -0.00000 0.00000 -0.00004 -0.00004 3.12866 D56 -0.01994 -0.00000 0.00000 -0.00011 -0.00011 -0.02005 D57 0.02568 0.00000 0.00000 0.00008 0.00008 0.02577 D58 3.10632 -0.00000 0.00000 0.00008 0.00008 3.10640 D59 -3.10887 0.00000 0.00000 0.00015 0.00015 -3.10872 D60 -0.02823 0.00000 0.00000 0.00015 0.00015 -0.02809 D61 3.12870 -0.00000 0.00000 -0.00004 -0.00004 3.12866 D62 0.04781 0.00000 0.00000 -0.00005 -0.00005 0.04776 D63 -0.01290 -0.00000 0.00000 -0.00004 -0.00004 -0.01294 D64 -3.09379 0.00000 0.00000 -0.00005 -0.00005 -3.09384 D65 3.12870 -0.00000 0.00000 -0.00004 -0.00004 3.12866 D66 0.04781 0.00000 0.00000 -0.00005 -0.00005 0.04776 D67 -0.01290 -0.00000 0.00000 -0.00004 -0.00004 -0.01294 D68 -3.09379 0.00000 0.00000 -0.00005 -0.00005 -3.09384 D69 0.02568 0.00000 0.00000 0.00008 0.00008 0.02577 D70 -3.10887 0.00000 0.00000 0.00015 0.00015 -3.10872 D71 3.10632 -0.00000 0.00000 0.00008 0.00008 3.10640 D72 -0.02823 0.00000 0.00000 0.00015 0.00015 -0.02809 D73 -0.01289 -0.00000 0.00000 -0.00004 -0.00004 -0.01293 D74 3.12870 -0.00000 0.00000 -0.00004 -0.00004 3.12866 D75 3.12165 -0.00000 0.00000 -0.00011 -0.00011 3.12154 D76 -0.01994 -0.00000 0.00000 -0.00011 -0.00011 -0.02005 D77 -0.01289 -0.00000 0.00000 -0.00004 -0.00004 -0.01293 D78 3.12165 -0.00000 0.00000 -0.00011 -0.00011 3.12154 D79 3.12870 -0.00000 0.00000 -0.00004 -0.00004 3.12866 D80 -0.01994 -0.00000 0.00000 -0.00011 -0.00011 -0.02005 D81 0.02568 0.00000 0.00000 0.00008 0.00008 0.02577 D82 3.10632 -0.00000 0.00000 0.00008 0.00008 3.10640 D83 -3.10887 0.00000 0.00000 0.00015 0.00015 -3.10872 D84 -0.02823 0.00000 0.00000 0.00015 0.00015 -0.02809 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001258 0.001800 YES RMS Displacement 0.000316 0.001200 YES Predicted change in Energy=-7.359043D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4495 -DE/DX = 0.0 ! ! R2 R(1,13) 1.4495 -DE/DX = 0.0 ! ! R3 R(1,24) 1.4495 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4203 -DE/DX = 0.0 ! ! R5 R(2,7) 1.4203 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3875 -DE/DX = 0.0 ! ! R7 R(3,12) 1.0844 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4002 -DE/DX = 0.0 ! ! R9 R(4,11) 1.0854 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4002 -DE/DX = 0.0 ! ! R11 R(5,10) 1.0861 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3875 -DE/DX = 0.0 ! ! R13 R(6,9) 1.0854 -DE/DX = 0.0 ! ! R14 R(7,8) 1.0844 -DE/DX = 0.0 ! ! R15 R(13,14) 1.4203 -DE/DX = 0.0 ! ! R16 R(13,18) 1.4203 -DE/DX = 0.0 ! ! R17 R(14,15) 1.3875 -DE/DX = 0.0 ! ! R18 R(14,23) 1.0844 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4002 -DE/DX = 0.0 ! ! R20 R(15,22) 1.0854 -DE/DX = 0.0 ! ! R21 R(16,17) 1.4002 -DE/DX = 0.0 ! ! R22 R(16,21) 1.0861 -DE/DX = 0.0 ! ! R23 R(17,18) 1.3875 -DE/DX = 0.0 ! ! R24 R(17,20) 1.0854 -DE/DX = 0.0 ! ! R25 R(18,19) 1.0844 -DE/DX = 0.0 ! ! R26 R(24,25) 1.4203 -DE/DX = 0.0 ! ! R27 R(24,29) 1.4203 -DE/DX = 0.0 ! ! R28 R(25,26) 1.3875 -DE/DX = 0.0 ! ! R29 R(25,34) 1.0844 -DE/DX = 0.0 ! ! R30 R(26,27) 1.4002 -DE/DX = 0.0 ! ! R31 R(26,33) 1.0854 -DE/DX = 0.0 ! ! R32 R(27,28) 1.4002 -DE/DX = 0.0 ! ! R33 R(27,32) 1.0861 -DE/DX = 0.0 ! ! R34 R(28,29) 1.3875 -DE/DX = 0.0 ! ! R35 R(28,31) 1.0854 -DE/DX = 0.0 ! ! R36 R(29,30) 1.0844 -DE/DX = 0.0 ! ! A1 A(2,1,13) 120.0 -DE/DX = 0.0 ! ! A2 A(2,1,24) 120.0 -DE/DX = 0.0 ! ! A3 A(13,1,24) 120.0 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7438 -DE/DX = 0.0 ! ! A5 A(1,2,7) 120.7438 -DE/DX = 0.0 ! ! A6 A(3,2,7) 118.5124 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.5053 -DE/DX = 0.0 ! ! A8 A(2,3,12) 119.4934 -DE/DX = 0.0 ! ! A9 A(4,3,12) 119.9099 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0179 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.8834 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.0975 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4166 -DE/DX = 0.0 ! ! A14 A(4,5,10) 119.7917 -DE/DX = 0.0 ! ! A15 A(6,5,10) 119.7917 -DE/DX = 0.0 ! ! A16 A(5,6,7) 120.0179 -DE/DX = 0.0 ! ! A17 A(5,6,9) 120.0975 -DE/DX = 0.0 ! ! A18 A(7,6,9) 119.8834 -DE/DX = 0.0 ! ! A19 A(2,7,6) 120.5053 -DE/DX = 0.0 ! ! A20 A(2,7,8) 119.4934 -DE/DX = 0.0 ! ! A21 A(6,7,8) 119.9099 -DE/DX = 0.0 ! ! A22 A(1,13,14) 120.7438 -DE/DX = 0.0 ! ! A23 A(1,13,18) 120.7438 -DE/DX = 0.0 ! ! A24 A(14,13,18) 118.5124 -DE/DX = 0.0 ! ! A25 A(13,14,15) 120.5053 -DE/DX = 0.0 ! ! A26 A(13,14,23) 119.4934 -DE/DX = 0.0 ! ! A27 A(15,14,23) 119.9099 -DE/DX = 0.0 ! ! A28 A(14,15,16) 120.0179 -DE/DX = 0.0 ! ! A29 A(14,15,22) 119.8834 -DE/DX = 0.0 ! ! A30 A(16,15,22) 120.0975 -DE/DX = 0.0 ! ! A31 A(15,16,17) 120.4166 -DE/DX = 0.0 ! ! A32 A(15,16,21) 119.7917 -DE/DX = 0.0 ! ! A33 A(17,16,21) 119.7917 -DE/DX = 0.0 ! ! A34 A(16,17,18) 120.0179 -DE/DX = 0.0 ! ! A35 A(16,17,20) 120.0975 -DE/DX = 0.0 ! ! A36 A(18,17,20) 119.8834 -DE/DX = 0.0 ! ! A37 A(13,18,17) 120.5053 -DE/DX = 0.0 ! ! A38 A(13,18,19) 119.4934 -DE/DX = 0.0 ! ! A39 A(17,18,19) 119.9099 -DE/DX = 0.0 ! ! A40 A(1,24,25) 120.7438 -DE/DX = 0.0 ! ! A41 A(1,24,29) 120.7438 -DE/DX = 0.0 ! ! A42 A(25,24,29) 118.5124 -DE/DX = 0.0 ! ! A43 A(24,25,26) 120.5053 -DE/DX = 0.0 ! ! A44 A(24,25,34) 119.4934 -DE/DX = 0.0 ! ! A45 A(26,25,34) 119.9099 -DE/DX = 0.0 ! ! A46 A(25,26,27) 120.0179 -DE/DX = 0.0 ! ! A47 A(25,26,33) 119.8834 -DE/DX = 0.0 ! ! A48 A(27,26,33) 120.0975 -DE/DX = 0.0 ! ! A49 A(26,27,28) 120.4166 -DE/DX = 0.0 ! ! A50 A(26,27,32) 119.7917 -DE/DX = 0.0 ! ! A51 A(28,27,32) 119.7917 -DE/DX = 0.0 ! ! A52 A(27,28,29) 120.0179 -DE/DX = 0.0 ! ! A53 A(27,28,31) 120.0975 -DE/DX = 0.0 ! ! A54 A(29,28,31) 119.8834 -DE/DX = 0.0 ! ! A55 A(24,29,28) 120.5053 -DE/DX = 0.0 ! ! A56 A(24,29,30) 119.4934 -DE/DX = 0.0 ! ! A57 A(28,29,30) 119.9099 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) -146.516 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) 33.484 -DE/DX = 0.0 ! ! D3 D(24,1,2,3) 33.484 -DE/DX = 0.0 ! ! D4 D(24,1,2,7) -146.516 -DE/DX = 0.0 ! ! D5 D(2,1,13,14) 33.484 -DE/DX = 0.0 ! ! D6 D(2,1,13,18) -146.516 -DE/DX = 0.0 ! ! D7 D(24,1,13,14) -146.516 -DE/DX = 0.0 ! ! D8 D(24,1,13,18) 33.484 -DE/DX = 0.0 ! ! D9 D(2,1,24,25) -146.516 -DE/DX = 0.0 ! ! D10 D(2,1,24,29) 33.484 -DE/DX = 0.0 ! ! D11 D(13,1,24,25) 33.484 -DE/DX = 0.0 ! ! D12 D(13,1,24,29) -146.516 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 179.2611 -DE/DX = 0.0 ! ! D14 D(1,2,3,12) 2.7391 -DE/DX = 0.0 ! ! D15 D(7,2,3,4) -0.7389 -DE/DX = 0.0 ! ! D16 D(7,2,3,12) -177.2609 -DE/DX = 0.0 ! ! D17 D(1,2,7,6) 179.2611 -DE/DX = 0.0 ! ! D18 D(1,2,7,8) 2.7391 -DE/DX = 0.0 ! ! D19 D(3,2,7,6) -0.7389 -DE/DX = 0.0 ! ! D20 D(3,2,7,8) -177.2609 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) 1.4716 -DE/DX = 0.0 ! ! D22 D(2,3,4,11) -178.1252 -DE/DX = 0.0 ! ! D23 D(12,3,4,5) 177.9791 -DE/DX = 0.0 ! ! D24 D(12,3,4,11) -1.6177 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) -0.7386 -DE/DX = 0.0 ! ! D26 D(3,4,5,10) 179.2614 -DE/DX = 0.0 ! ! D27 D(11,4,5,6) 178.8573 -DE/DX = 0.0 ! ! D28 D(11,4,5,10) -1.1427 -DE/DX = 0.0 ! ! D29 D(4,5,6,7) -0.7386 -DE/DX = 0.0 ! ! D30 D(4,5,6,9) 178.8573 -DE/DX = 0.0 ! ! D31 D(10,5,6,7) 179.2614 -DE/DX = 0.0 ! ! D32 D(10,5,6,9) -1.1427 -DE/DX = 0.0 ! ! D33 D(5,6,7,2) 1.4716 -DE/DX = 0.0 ! ! D34 D(5,6,7,8) 177.9791 -DE/DX = 0.0 ! ! D35 D(9,6,7,2) -178.1252 -DE/DX = 0.0 ! ! D36 D(9,6,7,8) -1.6177 -DE/DX = 0.0 ! ! D37 D(1,13,14,15) 179.2611 -DE/DX = 0.0 ! ! D38 D(1,13,14,23) 2.7391 -DE/DX = 0.0 ! ! D39 D(18,13,14,15) -0.7389 -DE/DX = 0.0 ! ! D40 D(18,13,14,23) -177.2609 -DE/DX = 0.0 ! ! D41 D(1,13,18,17) 179.2611 -DE/DX = 0.0 ! ! D42 D(1,13,18,19) 2.7391 -DE/DX = 0.0 ! ! D43 D(14,13,18,17) -0.7389 -DE/DX = 0.0 ! ! D44 D(14,13,18,19) -177.2609 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) 1.4716 -DE/DX = 0.0 ! ! D46 D(13,14,15,22) -178.1252 -DE/DX = 0.0 ! ! D47 D(23,14,15,16) 177.9791 -DE/DX = 0.0 ! ! D48 D(23,14,15,22) -1.6177 -DE/DX = 0.0 ! ! D49 D(14,15,16,17) -0.7386 -DE/DX = 0.0 ! ! D50 D(14,15,16,21) 179.2614 -DE/DX = 0.0 ! ! D51 D(22,15,16,17) 178.8573 -DE/DX = 0.0 ! ! D52 D(22,15,16,21) -1.1427 -DE/DX = 0.0 ! ! D53 D(15,16,17,18) -0.7386 -DE/DX = 0.0 ! ! D54 D(15,16,17,20) 178.8573 -DE/DX = 0.0 ! ! D55 D(21,16,17,18) 179.2614 -DE/DX = 0.0 ! ! D56 D(21,16,17,20) -1.1427 -DE/DX = 0.0 ! ! D57 D(16,17,18,13) 1.4716 -DE/DX = 0.0 ! ! D58 D(16,17,18,19) 177.9791 -DE/DX = 0.0 ! ! D59 D(20,17,18,13) -178.1252 -DE/DX = 0.0 ! ! D60 D(20,17,18,19) -1.6177 -DE/DX = 0.0 ! ! D61 D(1,24,25,26) 179.2611 -DE/DX = 0.0 ! ! D62 D(1,24,25,34) 2.7391 -DE/DX = 0.0 ! ! D63 D(29,24,25,26) -0.7389 -DE/DX = 0.0 ! ! D64 D(29,24,25,34) -177.2609 -DE/DX = 0.0 ! ! D65 D(1,24,29,28) 179.2611 -DE/DX = 0.0 ! ! D66 D(1,24,29,30) 2.7391 -DE/DX = 0.0 ! ! D67 D(25,24,29,28) -0.7389 -DE/DX = 0.0 ! ! D68 D(25,24,29,30) -177.2609 -DE/DX = 0.0 ! ! D69 D(24,25,26,27) 1.4716 -DE/DX = 0.0 ! ! D70 D(24,25,26,33) -178.1252 -DE/DX = 0.0 ! ! D71 D(34,25,26,27) 177.9791 -DE/DX = 0.0 ! ! D72 D(34,25,26,33) -1.6177 -DE/DX = 0.0 ! ! D73 D(25,26,27,28) -0.7386 -DE/DX = 0.0 ! ! D74 D(25,26,27,32) 179.2614 -DE/DX = 0.0 ! ! D75 D(33,26,27,28) 178.8573 -DE/DX = 0.0 ! ! D76 D(33,26,27,32) -1.1427 -DE/DX = 0.0 ! ! D77 D(26,27,28,29) -0.7386 -DE/DX = 0.0 ! ! D78 D(26,27,28,31) 178.8573 -DE/DX = 0.0 ! ! D79 D(32,27,28,29) 179.2614 -DE/DX = 0.0 ! ! D80 D(32,27,28,31) -1.1427 -DE/DX = 0.0 ! ! D81 D(27,28,29,24) 1.4716 -DE/DX = 0.0 ! ! D82 D(27,28,29,30) 177.9791 -DE/DX = 0.0 ! ! D83 D(31,28,29,24) -178.1252 -DE/DX = 0.0 ! ! D84 D(31,28,29,30) -1.6177 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Dipole is zero, so no output in dipole orientation. ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.000000D+00 0.000000D+00 0.000000D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.000000D+00 0.000000D+00 0.000000D+00 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 0.224229D+03 0.332273D+02 0.369704D+02 aniso 0.181363D+03 0.268753D+02 0.299028D+02 xx 0.229403D+03 0.339940D+02 0.378235D+02 yx -0.834858D+02 -0.123713D+02 -0.137649D+02 yy 0.158600D+03 0.235022D+02 0.261497D+02 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.284684D+03 0.421858D+02 0.469380D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-31G(d)\C19H15(1+)\BESSELMAN\10-Apr- 2020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ) Freq\\C19H15(+1) trityl D3\\1,1\C,0.0000000003,0.0000000005,0.\C,0.0 000000003,0.0000000004,1.4495226332\C,1.2207293632,-0.000566595,2.1756 01679\C,1.2150124079,0.0148521417,3.5630322255\C,0.0000000001,0.000000 0002,4.258693979\C,-1.2150124076,-0.0148521412,3.5630322254\C,-1.22072 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The juvenile sea squirt wanders through the sea searching for a suitable rock or hunk of coral to cling to and make its home for life. For this task it has a rudimentary nervous system. When it finds its spot and takes root, it doesn't need its brain any more so it eats it. It's rather like getting tenure. -- source unknown Job cpu time: 0 days 0 hours 50 minutes 26.5 seconds. Elapsed time: 0 days 0 hours 4 minutes 12.8 seconds. File lengths (MBytes): RWF= 160 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 10 11:15:56 2020.