Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262046/Gau-190996.inp" -scrdir="/scratch/webmo-1704971/262046/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 190998. 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 18-May-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------------------- C19H18O trans trans dialdol product C2v --------------------------------------- Symbolic Z-matrix: Charge = 0 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 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 H 6 B8 7 A7 2 D6 0 C 5 B9 4 A8 3 D7 0 C 10 B10 5 A9 4 D8 0 C 11 B11 10 A10 5 D9 0 C 12 B12 11 A11 10 D10 0 C 13 B13 12 A12 11 D11 0 C 14 B14 13 A13 12 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 C 18 B18 17 A17 16 D16 0 C 15 B19 16 A18 17 D17 0 H 20 B20 15 A19 16 D18 0 H 19 B21 20 A20 15 D19 0 C 18 B22 19 A21 20 D20 0 H 23 B23 18 A22 19 D21 0 H 23 B24 18 A23 19 D22 0 H 23 B25 18 A24 19 D23 0 H 17 B26 18 A25 19 D24 0 H 16 B27 15 A26 20 D25 0 H 14 B28 13 A27 12 D26 0 H 13 B29 12 A28 11 D27 0 O 12 B30 11 A29 10 D28 0 H 11 B31 10 A30 5 D29 0 H 10 B32 11 A31 12 D30 0 H 4 B33 5 A32 6 D31 0 H 3 B34 4 A33 5 D32 0 H 1 B35 2 A34 3 D33 0 H 1 B36 2 A35 3 D34 0 H 1 B37 2 A36 3 D35 0 Variables: B1 1.50617 B2 1.3936 B3 1.38927 B4 1.40049 B5 1.40526 B6 1.40154 B7 1.085 B8 1.08304 B9 1.45758 B10 1.34261 B11 1.48179 B12 1.48179 B13 1.34261 B14 1.45758 B15 1.40049 B16 1.38927 B17 1.3936 B18 1.40154 B19 1.40526 B20 1.08304 B21 1.085 B22 1.50617 B23 1.09369 B24 1.09062 B25 1.09369 B26 1.0844 B27 1.08429 B28 1.08715 B29 1.08449 B30 1.22617 B31 1.08449 B32 1.08715 B33 1.08429 B34 1.0844 B35 1.09369 B36 1.09062 B37 1.09369 A1 121.53545 A2 121.01764 A3 121.31717 A4 117.5047 A5 117.8242 A6 119.30558 A7 119.08892 A8 118.91035 A9 128.14897 A10 121.18041 A11 115.74036 A12 121.18041 A13 128.14897 A14 118.91035 A15 121.31717 A16 121.01764 A17 117.8242 A18 117.5047 A19 119.94215 A20 119.32706 A21 120.64035 A22 111.16784 A23 111.42593 A24 111.16784 A25 119.53239 A26 119.05442 A27 115.86705 A28 117.234 A29 122.12982 A30 121.58558 A31 115.86705 A32 119.05442 A33 119.44996 A34 111.16784 A35 111.42593 A36 111.16784 D1 180. D2 0. D3 0. D4 0. D5 180. D6 180. D7 -180. D8 -180. D9 -180. D10 180. D11 -180. D12 -180. D13 180. D14 -180. D15 0. D16 0. D17 0. D18 -180. D19 180. D20 -180. D21 59.5856 D22 180. D23 -59.5856 D24 -180. D25 180. D26 0. D27 0. D28 0. D29 0. D30 0. D31 -180. D32 -180. D33 -120.4144 D34 0. D35 120.4144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5062 estimate D2E/DX2 ! ! R2 R(1,36) 1.0937 estimate D2E/DX2 ! ! R3 R(1,37) 1.0906 estimate D2E/DX2 ! ! R4 R(1,38) 1.0937 estimate D2E/DX2 ! ! R5 R(2,3) 1.3936 estimate D2E/DX2 ! ! R6 R(2,7) 1.4015 estimate D2E/DX2 ! ! R7 R(3,4) 1.3893 estimate D2E/DX2 ! ! R8 R(3,35) 1.0844 estimate D2E/DX2 ! ! R9 R(4,5) 1.4005 estimate D2E/DX2 ! ! R10 R(4,34) 1.0843 estimate D2E/DX2 ! ! R11 R(5,6) 1.4053 estimate D2E/DX2 ! ! R12 R(5,10) 1.4576 estimate D2E/DX2 ! ! R13 R(6,7) 1.3827 estimate D2E/DX2 ! ! R14 R(6,9) 1.083 estimate D2E/DX2 ! ! R15 R(7,8) 1.085 estimate D2E/DX2 ! ! R16 R(10,11) 1.3426 estimate D2E/DX2 ! ! R17 R(10,33) 1.0872 estimate D2E/DX2 ! ! R18 R(11,12) 1.4818 estimate D2E/DX2 ! ! R19 R(11,32) 1.0845 estimate D2E/DX2 ! ! R20 R(12,13) 1.4818 estimate D2E/DX2 ! ! R21 R(12,31) 1.2262 estimate D2E/DX2 ! ! R22 R(13,14) 1.3426 estimate D2E/DX2 ! ! R23 R(13,30) 1.0845 estimate D2E/DX2 ! ! R24 R(14,15) 1.4576 estimate D2E/DX2 ! ! R25 R(14,29) 1.0872 estimate D2E/DX2 ! ! R26 R(15,16) 1.4005 estimate D2E/DX2 ! ! R27 R(15,20) 1.4053 estimate D2E/DX2 ! ! R28 R(16,17) 1.3893 estimate D2E/DX2 ! ! R29 R(16,28) 1.0843 estimate D2E/DX2 ! ! R30 R(17,18) 1.3936 estimate D2E/DX2 ! ! R31 R(17,27) 1.0844 estimate D2E/DX2 ! ! R32 R(18,19) 1.4015 estimate D2E/DX2 ! ! R33 R(18,23) 1.5062 estimate D2E/DX2 ! ! R34 R(19,20) 1.3827 estimate D2E/DX2 ! ! R35 R(19,22) 1.085 estimate D2E/DX2 ! ! R36 R(20,21) 1.083 estimate D2E/DX2 ! ! R37 R(23,24) 1.0937 estimate D2E/DX2 ! ! R38 R(23,25) 1.0906 estimate D2E/DX2 ! ! R39 R(23,26) 1.0937 estimate D2E/DX2 ! ! A1 A(2,1,36) 111.1678 estimate D2E/DX2 ! ! A2 A(2,1,37) 111.4259 estimate D2E/DX2 ! ! A3 A(2,1,38) 111.1678 estimate D2E/DX2 ! ! A4 A(36,1,37) 107.912 estimate D2E/DX2 ! ! A5 A(36,1,38) 107.0658 estimate D2E/DX2 ! ! A6 A(37,1,38) 107.912 estimate D2E/DX2 ! ! A7 A(1,2,3) 121.5355 estimate D2E/DX2 ! ! A8 A(1,2,7) 120.6403 estimate D2E/DX2 ! ! A9 A(3,2,7) 117.8242 estimate D2E/DX2 ! ! A10 A(2,3,4) 121.0176 estimate D2E/DX2 ! ! A11 A(2,3,35) 119.5324 estimate D2E/DX2 ! ! A12 A(4,3,35) 119.45 estimate D2E/DX2 ! ! A13 A(3,4,5) 121.3172 estimate D2E/DX2 ! ! A14 A(3,4,34) 119.6284 estimate D2E/DX2 ! ! A15 A(5,4,34) 119.0544 estimate D2E/DX2 ! ! A16 A(4,5,6) 117.5047 estimate D2E/DX2 ! ! A17 A(4,5,10) 118.9104 estimate D2E/DX2 ! ! A18 A(6,5,10) 123.585 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.9689 estimate D2E/DX2 ! ! A20 A(5,6,9) 119.9422 estimate D2E/DX2 ! ! A21 A(7,6,9) 119.0889 estimate D2E/DX2 ! ! A22 A(2,7,6) 121.3674 estimate D2E/DX2 ! ! A23 A(2,7,8) 119.3056 estimate D2E/DX2 ! ! A24 A(6,7,8) 119.3271 estimate D2E/DX2 ! ! A25 A(5,10,11) 128.149 estimate D2E/DX2 ! ! A26 A(5,10,33) 115.984 estimate D2E/DX2 ! ! A27 A(11,10,33) 115.8671 estimate D2E/DX2 ! ! A28 A(10,11,12) 121.1804 estimate D2E/DX2 ! ! A29 A(10,11,32) 121.5856 estimate D2E/DX2 ! ! A30 A(12,11,32) 117.234 estimate D2E/DX2 ! ! A31 A(11,12,13) 115.7404 estimate D2E/DX2 ! ! A32 A(11,12,31) 122.1298 estimate D2E/DX2 ! ! A33 A(13,12,31) 122.1298 estimate D2E/DX2 ! ! A34 A(12,13,14) 121.1804 estimate D2E/DX2 ! ! A35 A(12,13,30) 117.234 estimate D2E/DX2 ! ! A36 A(14,13,30) 121.5856 estimate D2E/DX2 ! ! A37 A(13,14,15) 128.149 estimate D2E/DX2 ! ! A38 A(13,14,29) 115.8671 estimate D2E/DX2 ! ! A39 A(15,14,29) 115.984 estimate D2E/DX2 ! ! A40 A(14,15,16) 118.9104 estimate D2E/DX2 ! ! A41 A(14,15,20) 123.585 estimate D2E/DX2 ! ! A42 A(16,15,20) 117.5047 estimate D2E/DX2 ! ! A43 A(15,16,17) 121.3172 estimate D2E/DX2 ! ! A44 A(15,16,28) 119.0544 estimate D2E/DX2 ! ! A45 A(17,16,28) 119.6284 estimate D2E/DX2 ! ! A46 A(16,17,18) 121.0176 estimate D2E/DX2 ! ! A47 A(16,17,27) 119.45 estimate D2E/DX2 ! ! A48 A(18,17,27) 119.5324 estimate D2E/DX2 ! ! A49 A(17,18,19) 117.8242 estimate D2E/DX2 ! ! A50 A(17,18,23) 121.5355 estimate D2E/DX2 ! ! A51 A(19,18,23) 120.6403 estimate D2E/DX2 ! ! A52 A(18,19,20) 121.3674 estimate D2E/DX2 ! ! A53 A(18,19,22) 119.3056 estimate D2E/DX2 ! ! A54 A(20,19,22) 119.3271 estimate D2E/DX2 ! ! A55 A(15,20,19) 120.9689 estimate D2E/DX2 ! ! A56 A(15,20,21) 119.9422 estimate D2E/DX2 ! ! A57 A(19,20,21) 119.0889 estimate D2E/DX2 ! ! A58 A(18,23,24) 111.1678 estimate D2E/DX2 ! ! A59 A(18,23,25) 111.4259 estimate D2E/DX2 ! ! A60 A(18,23,26) 111.1678 estimate D2E/DX2 ! ! A61 A(24,23,25) 107.912 estimate D2E/DX2 ! ! A62 A(24,23,26) 107.0658 estimate D2E/DX2 ! ! A63 A(25,23,26) 107.912 estimate D2E/DX2 ! ! D1 D(36,1,2,3) -120.4144 estimate D2E/DX2 ! ! D2 D(36,1,2,7) 59.5856 estimate D2E/DX2 ! ! D3 D(37,1,2,3) 0.0 estimate D2E/DX2 ! ! D4 D(37,1,2,7) 180.0 estimate D2E/DX2 ! ! D5 D(38,1,2,3) 120.4144 estimate D2E/DX2 ! ! D6 D(38,1,2,7) -59.5856 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(1,2,3,35) 0.0 estimate D2E/DX2 ! ! D9 D(7,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(7,2,3,35) 180.0 estimate D2E/DX2 ! ! D11 D(1,2,7,6) 180.0 estimate D2E/DX2 ! ! D12 D(1,2,7,8) 0.0 estimate D2E/DX2 ! ! D13 D(3,2,7,6) 0.0 estimate D2E/DX2 ! ! D14 D(3,2,7,8) 180.0 estimate D2E/DX2 ! ! D15 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D16 D(2,3,4,34) 180.0 estimate D2E/DX2 ! ! D17 D(35,3,4,5) 180.0 estimate D2E/DX2 ! ! D18 D(35,3,4,34) 0.0 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D20 D(3,4,5,10) 180.0 estimate D2E/DX2 ! ! D21 D(34,4,5,6) -180.0 estimate D2E/DX2 ! ! D22 D(34,4,5,10) 0.0 estimate D2E/DX2 ! ! D23 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D24 D(4,5,6,9) 180.0 estimate D2E/DX2 ! ! D25 D(10,5,6,7) 180.0 estimate D2E/DX2 ! ! D26 D(10,5,6,9) 0.0 estimate D2E/DX2 ! ! D27 D(4,5,10,11) 180.0 estimate D2E/DX2 ! ! D28 D(4,5,10,33) 0.0 estimate D2E/DX2 ! ! D29 D(6,5,10,11) 0.0 estimate D2E/DX2 ! ! D30 D(6,5,10,33) -180.0 estimate D2E/DX2 ! ! D31 D(5,6,7,2) 0.0 estimate D2E/DX2 ! ! D32 D(5,6,7,8) 180.0 estimate D2E/DX2 ! ! D33 D(9,6,7,2) 180.0 estimate D2E/DX2 ! ! D34 D(9,6,7,8) 0.0 estimate D2E/DX2 ! ! D35 D(5,10,11,12) -180.0 estimate D2E/DX2 ! ! D36 D(5,10,11,32) 0.0 estimate D2E/DX2 ! ! D37 D(33,10,11,12) 0.0 estimate D2E/DX2 ! ! D38 D(33,10,11,32) 180.0 estimate D2E/DX2 ! ! D39 D(10,11,12,13) 180.0 estimate D2E/DX2 ! ! D40 D(10,11,12,31) 0.0 estimate D2E/DX2 ! ! D41 D(32,11,12,13) 0.0 estimate D2E/DX2 ! ! D42 D(32,11,12,31) 180.0 estimate D2E/DX2 ! ! D43 D(11,12,13,14) 180.0 estimate D2E/DX2 ! ! D44 D(11,12,13,30) 0.0 estimate D2E/DX2 ! ! D45 D(31,12,13,14) 0.0 estimate D2E/DX2 ! ! D46 D(31,12,13,30) 180.0 estimate D2E/DX2 ! ! D47 D(12,13,14,15) 180.0 estimate D2E/DX2 ! ! D48 D(12,13,14,29) 0.0 estimate D2E/DX2 ! ! D49 D(30,13,14,15) 0.0 estimate D2E/DX2 ! ! D50 D(30,13,14,29) 180.0 estimate D2E/DX2 ! ! D51 D(13,14,15,16) 180.0 estimate D2E/DX2 ! ! D52 D(13,14,15,20) 0.0 estimate D2E/DX2 ! ! D53 D(29,14,15,16) 0.0 estimate D2E/DX2 ! ! D54 D(29,14,15,20) 180.0 estimate D2E/DX2 ! ! D55 D(14,15,16,17) 180.0 estimate D2E/DX2 ! ! D56 D(14,15,16,28) 0.0 estimate D2E/DX2 ! ! D57 D(20,15,16,17) 0.0 estimate D2E/DX2 ! ! D58 D(20,15,16,28) 180.0 estimate D2E/DX2 ! ! D59 D(14,15,20,19) 180.0 estimate D2E/DX2 ! ! D60 D(14,15,20,21) 0.0 estimate D2E/DX2 ! ! D61 D(16,15,20,19) 0.0 estimate D2E/DX2 ! ! D62 D(16,15,20,21) 180.0 estimate D2E/DX2 ! ! D63 D(15,16,17,18) 0.0 estimate D2E/DX2 ! ! D64 D(15,16,17,27) 180.0 estimate D2E/DX2 ! ! D65 D(28,16,17,18) 180.0 estimate D2E/DX2 ! ! D66 D(28,16,17,27) 0.0 estimate D2E/DX2 ! ! D67 D(16,17,18,19) 0.0 estimate D2E/DX2 ! ! D68 D(16,17,18,23) 180.0 estimate D2E/DX2 ! ! D69 D(27,17,18,19) 180.0 estimate D2E/DX2 ! ! D70 D(27,17,18,23) 0.0 estimate D2E/DX2 ! ! D71 D(17,18,19,20) 0.0 estimate D2E/DX2 ! ! D72 D(17,18,19,22) 180.0 estimate D2E/DX2 ! ! D73 D(23,18,19,20) 180.0 estimate D2E/DX2 ! ! D74 D(23,18,19,22) 0.0 estimate D2E/DX2 ! ! D75 D(17,18,23,24) -120.4144 estimate D2E/DX2 ! ! D76 D(17,18,23,25) 0.0 estimate D2E/DX2 ! ! D77 D(17,18,23,26) 120.4144 estimate D2E/DX2 ! ! D78 D(19,18,23,24) 59.5856 estimate D2E/DX2 ! ! D79 D(19,18,23,25) 180.0 estimate D2E/DX2 ! ! D80 D(19,18,23,26) -59.5856 estimate D2E/DX2 ! ! D81 D(18,19,20,15) 0.0 estimate D2E/DX2 ! ! D82 D(18,19,20,21) 180.0 estimate D2E/DX2 ! ! D83 D(22,19,20,15) 180.0 estimate D2E/DX2 ! ! D84 D(22,19,20,21) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 196 maximum allowed number of steps= 228. 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 1.506173 3 6 0 1.187788 0.000000 2.235062 4 6 0 1.175232 0.000000 3.624275 5 6 0 -0.027742 0.000000 4.341373 6 6 0 -1.223408 0.000000 3.603032 7 6 0 -1.205864 0.000000 2.220466 8 1 0 -2.144993 0.000000 1.677078 9 1 0 -2.176448 0.000000 4.117520 10 6 0 0.020305 0.000000 5.798158 11 6 0 -1.007622 0.000000 6.661852 12 6 0 -0.779458 0.000000 8.125972 13 6 0 -1.999204 0.000000 8.967354 14 6 0 -1.919169 0.000000 10.307577 15 6 0 -3.009708 0.000000 11.274662 16 6 0 -2.702861 0.000000 12.641126 17 6 0 -3.702667 0.000000 13.605728 18 6 0 -5.048723 0.000000 13.244826 19 6 0 -5.359594 0.000000 11.878194 20 6 0 -4.368044 0.000000 10.914543 21 1 0 -4.650065 0.000000 9.868862 22 1 0 -6.399969 0.000000 11.570211 23 6 0 -6.142068 0.000000 14.280759 24 1 0 -6.783875 -0.879544 14.177587 25 1 0 -5.732990 0.000000 15.291757 26 1 0 -6.783875 0.879544 14.177587 27 1 0 -3.430726 0.000000 14.655479 28 1 0 -1.662678 0.000000 12.947235 29 1 0 -0.914405 0.000000 10.722727 30 1 0 -2.955256 0.000000 8.455410 31 8 0 0.346947 0.000000 8.610432 32 1 0 -2.036811 -0.000000 6.319957 33 1 0 1.012733 0.000000 6.241988 34 1 0 2.112868 -0.000000 4.168814 35 1 0 2.136849 0.000000 1.710457 36 1 0 -0.516322 0.879544 -0.394933 37 1 0 1.015252 0.000000 -0.398403 38 1 0 -0.516322 -0.879544 -0.394933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506173 0.000000 3 C 2.531075 1.393599 0.000000 4 C 3.810058 2.422297 1.389269 0.000000 5 C 4.341462 2.835336 2.431884 1.400492 0.000000 6 C 3.805071 2.427662 2.772221 2.398735 1.405263 7 C 2.526772 1.401543 2.393696 2.764109 2.426153 8 H 2.722790 2.151790 3.379167 3.849087 3.403119 9 H 4.657349 3.399420 3.855092 3.387780 2.160335 10 C 5.798193 4.292032 3.749489 2.461631 1.457577 11 C 6.737624 5.253221 4.941285 3.740552 2.518886 12 C 8.163270 6.665530 6.210707 4.907759 3.858531 13 C 9.187506 7.724379 7.448535 6.214946 5.028555 14 C 10.484720 9.008213 8.649779 7.364906 6.258840 15 C 11.669462 10.221630 9.966611 8.720215 7.547358 16 C 12.926853 11.458299 11.109605 9.815458 8.720215 17 C 14.100553 12.653417 12.377746 11.109605 9.966611 18 C 14.174449 12.778324 12.653417 11.458299 10.221630 19 C 13.031376 11.674933 11.655823 10.527637 9.232135 20 C 11.756150 10.372908 10.305370 9.158380 7.876851 21 H 10.909516 9.568577 9.610173 8.539846 7.205484 22 H 13.222306 11.926628 12.029923 10.978232 9.636460 23 C 15.545580 14.174449 14.100553 12.926853 11.669462 24 H 15.741618 14.399975 14.385580 13.247391 11.965367 25 H 16.331106 14.930154 14.777498 13.559266 12.347500 26 H 15.741618 14.399975 14.385580 13.247391 11.965367 27 H 15.051676 13.589486 13.251318 11.954176 10.860989 28 H 13.053558 11.561245 11.084936 9.745323 8.759787 29 H 10.761645 9.261803 8.744122 7.399636 6.442658 30 H 8.956980 7.551518 7.473790 6.356162 5.049320 31 O 8.617419 7.112725 6.430580 5.054485 4.285470 32 H 6.640064 5.226960 5.204268 4.193319 2.819778 33 H 6.323610 4.842888 4.010748 2.622752 2.166777 34 H 4.673673 3.399097 2.143635 1.084289 2.147554 35 H 2.737113 2.146592 1.084402 2.141823 3.406931 36 H 1.093690 2.157404 3.254913 4.448481 4.841994 37 H 1.090625 2.158275 2.639111 4.025858 4.853176 38 H 1.093690 2.157404 3.254913 4.448481 4.841994 6 7 8 9 10 6 C 0.000000 7 C 1.382677 0.000000 8 H 2.135092 1.085004 0.000000 9 H 1.083044 2.130926 2.440645 0.000000 10 C 2.522974 3.781979 4.655299 2.765911 0.000000 11 C 3.066422 4.445808 5.112885 2.799961 1.342610 12 C 4.544676 5.920880 6.591883 4.244911 2.461369 13 C 5.420130 6.793371 7.291734 4.853072 3.757955 14 C 6.740549 8.118507 8.633453 6.195401 4.908810 15 C 7.876851 9.232135 9.636460 7.205484 6.258840 16 C 9.158380 10.527637 10.978232 8.539846 7.364906 17 C 10.305370 11.655823 12.029923 9.610173 8.649779 18 C 10.372908 11.674933 11.926628 9.568577 9.008213 19 C 9.251289 10.513096 10.695627 8.388116 8.118507 20 C 7.959078 9.251289 9.501195 7.141611 6.740549 21 H 7.141611 8.388116 8.566255 6.260728 6.195401 22 H 9.501195 10.695627 10.769350 8.566255 8.633453 23 C 11.756150 13.031376 13.222306 10.909516 10.484720 24 H 11.979716 13.223484 13.362468 11.099861 10.829833 25 H 12.528473 13.833059 14.079532 11.726575 11.100848 26 H 11.979716 13.223484 13.362468 11.099861 10.829833 27 H 11.270707 12.632480 13.041933 10.612341 9.505880 28 H 9.354522 10.736491 11.280473 8.844649 7.344503 29 H 7.126397 8.507255 9.128971 6.724694 5.012491 30 H 5.152171 6.475716 6.826588 4.407247 3.989355 31 O 5.247863 6.575932 7.367575 5.153036 2.831180 32 H 2.836072 4.182858 4.644139 2.206859 2.122263 33 H 3.458962 4.592909 5.550643 3.832002 1.087152 34 H 3.383910 3.848381 4.933368 4.289622 2.652090 35 H 3.856575 3.381396 4.281972 4.939483 4.603158 36 H 4.154190 2.844183 2.778379 4.887929 6.278211 37 H 4.585094 3.433924 3.780842 5.529965 6.275929 38 H 4.154190 2.844183 2.778379 4.887929 6.278211 11 12 13 14 15 11 C 0.000000 12 C 1.481791 0.000000 13 C 2.509696 1.481791 0.000000 14 C 3.757955 2.461369 1.342610 0.000000 15 C 5.028555 3.858531 2.518886 1.457577 0.000000 16 C 6.214946 4.907759 3.740552 2.461631 1.400492 17 C 7.448535 6.210707 4.941285 3.749489 2.431884 18 C 7.724379 6.665530 5.253221 4.292032 2.835336 19 C 6.793371 5.920880 4.445808 3.781979 2.426153 20 C 5.420130 4.544676 3.066422 2.522974 1.405263 21 H 4.853072 4.244911 2.799961 2.765911 2.160335 22 H 7.291734 6.591883 5.112885 4.655299 3.403119 23 C 9.187506 8.163270 6.737624 5.798193 4.341462 24 H 9.519714 8.570219 7.128337 6.278211 4.841994 25 H 9.838921 8.711255 7.344333 6.275929 4.853176 26 H 9.519714 8.570219 7.128337 6.278211 4.841994 27 H 8.352814 7.047247 5.865494 4.603158 3.406931 28 H 6.319425 4.901495 3.994083 2.652090 2.147554 29 H 4.061944 2.600259 2.063522 1.087152 2.166777 30 H 2.647664 2.200597 1.084492 2.122263 2.819778 31 O 2.373145 1.226168 2.373145 2.831180 4.285470 32 H 1.084492 2.200597 2.647664 3.989355 5.049320 33 H 2.063522 2.600259 4.061944 5.012491 6.442658 34 H 3.994083 4.901495 6.319425 7.344503 8.759787 35 H 5.865494 7.047247 8.352814 9.505880 10.860989 36 H 7.128337 8.570219 9.519714 10.829833 11.965367 37 H 7.344333 8.711255 9.838921 11.100848 12.347500 38 H 7.128337 8.570219 9.519714 10.829833 11.965367 16 17 18 19 20 16 C 0.000000 17 C 1.389269 0.000000 18 C 2.422297 1.393599 0.000000 19 C 2.764109 2.393696 1.401543 0.000000 20 C 2.398735 2.772221 2.427662 1.382677 0.000000 21 H 3.387780 3.855092 3.399420 2.130926 1.083044 22 H 3.849087 3.379167 2.151790 1.085004 2.135092 23 C 3.810058 2.531075 1.506173 2.526772 3.805071 24 H 4.448481 3.254913 2.157404 2.844183 4.154190 25 H 4.025858 2.639111 2.158275 3.433924 4.585094 26 H 4.448481 3.254913 2.157404 2.844183 4.154190 27 H 2.141823 1.084402 2.146592 3.381396 3.856575 28 H 1.084289 2.143635 3.399097 3.848381 3.383910 29 H 2.622752 4.010748 4.842888 4.592909 3.458962 30 H 4.193319 5.204268 5.226960 4.182858 2.836072 31 O 5.054485 6.430580 7.112725 6.575932 5.247863 32 H 6.356162 7.473790 7.551518 6.475716 5.152171 33 H 7.399636 8.744122 9.261803 8.507255 7.126397 34 H 9.745323 11.084936 11.561245 10.736491 9.354522 35 H 11.954176 13.251318 13.589486 12.632480 11.270707 36 H 13.247391 14.385580 14.399975 13.223484 11.979716 37 H 13.559266 14.777498 14.930154 13.833059 12.528473 38 H 13.247391 14.385580 14.399975 13.223484 11.979716 21 22 23 24 25 21 H 0.000000 22 H 2.440645 0.000000 23 C 4.657349 2.722790 0.000000 24 H 4.887929 2.778379 1.093690 0.000000 25 H 5.529965 3.780842 1.090625 1.766163 0.000000 26 H 4.887929 2.778379 1.093690 1.759087 1.766163 27 H 4.939483 4.281972 2.737113 3.499369 2.388571 28 H 4.289622 4.933368 4.673673 5.339852 4.697258 29 H 3.832002 5.550643 6.323610 6.867338 6.640391 30 H 2.206859 4.644139 6.640064 6.940838 7.379123 31 O 5.153036 7.367575 8.617419 9.089303 9.033590 32 H 4.407247 6.826588 8.956980 9.222286 9.703347 33 H 6.724694 9.128971 10.761645 11.159499 11.287299 34 H 8.844649 11.280473 13.053558 13.420177 13.611663 35 H 10.612341 13.041933 15.051676 15.355203 15.696691 36 H 11.099861 13.362468 15.741618 15.960418 16.554741 37 H 11.726575 14.079532 16.331106 16.554741 17.079810 38 H 11.099861 13.362468 15.741618 15.863182 16.554741 26 27 28 29 30 26 H 0.000000 27 H 3.499369 0.000000 28 H 5.339852 2.458474 0.000000 29 H 6.867337 4.668877 2.346987 0.000000 30 H 6.940838 6.218274 4.674104 3.050541 0.000000 31 O 9.089303 7.128352 4.779796 2.460244 3.305840 32 H 9.222286 8.451268 6.637830 4.543586 2.324586 33 H 11.159499 9.514787 7.219291 4.877590 4.543586 34 H 13.420177 11.861770 9.555910 7.219291 6.637830 35 H 15.355203 14.091540 11.861770 9.514787 8.451268 36 H 15.863182 15.355203 13.420177 11.159499 9.222286 37 H 16.554741 15.696691 13.611663 11.287299 9.703347 38 H 15.960418 15.355203 13.420177 11.159499 9.222286 31 32 33 34 35 31 O 0.000000 32 H 3.305840 0.000000 33 H 2.460244 3.050541 0.000000 34 H 4.779796 4.674104 2.346987 0.000000 35 H 7.128352 6.218274 4.668877 2.458474 0.000000 36 H 9.089303 6.940838 6.867337 5.339852 3.499369 37 H 9.033590 7.379123 6.640391 4.697258 2.388571 38 H 9.089303 6.940838 6.867338 5.339852 3.499369 36 37 38 36 H 0.000000 37 H 1.766163 0.000000 38 H 1.759087 1.766163 0.000000 Stoichiometry C19H18O Framework group C2V[C2(CO),SGV(C18H14),X(H4)] Deg. of freedom 36 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -7.772790 -1.365503 2 6 0 -0.000000 -6.389162 -0.770413 3 6 0 -0.000000 -6.188873 0.608718 4 6 0 -0.000000 -4.907729 1.146063 5 6 0 -0.000000 -3.773679 0.324291 6 6 0 -0.000000 -3.979539 -1.065812 7 6 0 -0.000000 -5.256548 -1.595948 8 1 0 -0.000000 -5.384675 -2.673360 9 1 0 -0.000000 -3.130364 -1.738036 10 6 0 -0.000000 -2.454405 0.944005 11 6 0 -0.000000 -1.254848 0.340959 12 6 0 -0.000000 0.000000 1.129034 13 6 0 0.000000 1.254848 0.340959 14 6 0 0.000000 2.454405 0.944005 15 6 0 0.000000 3.773679 0.324291 16 6 0 0.000000 4.907729 1.146063 17 6 0 0.000000 6.188873 0.608718 18 6 0 0.000000 6.389162 -0.770413 19 6 0 0.000000 5.256548 -1.595948 20 6 0 0.000000 3.979539 -1.065812 21 1 0 0.000000 3.130364 -1.738036 22 1 0 0.000000 5.384675 -2.673360 23 6 0 0.000000 7.772790 -1.365503 24 1 0 -0.879544 7.931591 -1.995855 25 1 0 0.000000 8.539905 -0.590263 26 1 0 0.879544 7.931591 -1.995855 27 1 0 0.000000 7.045770 1.273290 28 1 0 0.000000 4.777955 2.222558 29 1 0 0.000000 2.438795 2.031045 30 1 0 0.000000 1.162293 -0.739576 31 8 0 0.000000 0.000000 2.355202 32 1 0 -0.000000 -1.162293 -0.739576 33 1 0 -0.000000 -2.438795 2.031045 34 1 0 -0.000000 -4.777955 2.222558 35 1 0 -0.000000 -7.045770 1.273290 36 1 0 0.879544 -7.931591 -1.995855 37 1 0 -0.000000 -8.539905 -0.590263 38 1 0 -0.879544 -7.931591 -1.995855 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3254952 0.0823481 0.0776056 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 260 symmetry adapted cartesian basis functions of A1 symmetry. There are 89 symmetry adapted cartesian basis functions of A2 symmetry. There are 97 symmetry adapted cartesian basis functions of B1 symmetry. There are 242 symmetry adapted cartesian basis functions of B2 symmetry. There are 238 symmetry adapted basis functions of A1 symmetry. There are 89 symmetry adapted basis functions of A2 symmetry. There are 97 symmetry adapted basis functions of B1 symmetry. There are 224 symmetry adapted basis functions of B2 symmetry. 648 basis functions, 984 primitive gaussians, 688 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1251.7832128133 Hartrees. NAtoms= 38 NActive= 38 NUniq= 19 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= 648 RedAO= T EigKep= 1.12D-06 NBF= 238 89 97 224 NBsUse= 642 1.00D-06 EigRej= 9.32D-07 NBFU= 235 89 97 221 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (A2) (B1) (B1) (A2) Virtual (B1) (A2) (B1) (A2) (B1) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (B2) (B1) (A1) (A2) (B2) (A1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (A1) (B1) (A2) (B2) (B1) (A2) (B2) (A2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (A1) (B2) (B2) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (B2) (B1) (B2) (A1) (B1) (A2) (A1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (B1) (B1) (A2) (A1) (B2) (B1) (A2) (A1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B1) (A2) (B1) (A2) (B1) (A2) (B1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (B2) (A2) (B1) (A1) (B2) (A2) (A1) (B1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B2) (A1) (A2) (B1) (B2) (B1) (A1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (B2) (A1) (A2) (A2) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (B1) (B2) (A2) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (B2) (B1) (A1) (A2) (B1) (A2) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (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. SCF Done: E(RB3LYP) = -810.311102555 A.U. after 14 cycles NFock= 14 Conv=0.48D-08 -V/T= 2.0044 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A2) (B1) (B2) (B1) (A2) Virtual (B1) (A2) (B1) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (B1) (B2) (A1) (A1) (A2) (A1) (B2) (B1) (A2) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (A2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (B2) (A1) (A2) (B2) (A1) (B1) (B1) (A1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B1) (A2) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (B1) (B1) (A2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (B2) (B1) (B1) (A1) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (A2) (B1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (B1) (B2) (A2) (A1) (A2) (B1) (B2) (A1) (A2) (A1) (B2) (B2) (B2) (B1) (A1) (A1) (B1) (B2) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (B2) (B1) (A1) (B1) (A2) (A1) (B1) (A2) (B2) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A2) (B1) (A2) (B1) (A2) (B1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (B2) (A2) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (A2) (A2) (B1) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (A1) (B2) (A2) (B1) (B2) (A2) (A1) (A1) (A2) (B2) (B1) (A1) (B1) (B2) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (A2) (B1) (A2) (B1) (A2) (B2) (B1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (A1) (A1) (A1) (B2) (B1) (B2) (A2) (B2) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (B1) (A2) (B2) (B2) (A1) (A2) (B1) (B2) (B1) (A2) (A1) (A1) (B1) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.09001 -10.24669 -10.19461 -10.19461 -10.19121 Alpha occ. eigenvalues -- -10.19121 -10.18950 -10.18950 -10.18461 -10.18461 Alpha occ. eigenvalues -- -10.18367 -10.18367 -10.18114 -10.18114 -10.17993 Alpha occ. eigenvalues -- -10.17993 -10.17634 -10.17634 -10.17304 -10.17303 Alpha occ. eigenvalues -- -1.02289 -0.87621 -0.87619 -0.81626 -0.81270 Alpha occ. eigenvalues -- -0.77453 -0.76199 -0.75931 -0.75894 -0.71263 Alpha occ. eigenvalues -- -0.69684 -0.65159 -0.62620 -0.62304 -0.60940 Alpha occ. eigenvalues -- -0.58887 -0.56360 -0.52579 -0.51887 -0.51726 Alpha occ. eigenvalues -- -0.48409 -0.47757 -0.46891 -0.46749 -0.45766 Alpha occ. eigenvalues -- -0.43864 -0.43296 -0.43292 -0.43245 -0.43219 Alpha occ. eigenvalues -- -0.42450 -0.41291 -0.40075 -0.39756 -0.39684 Alpha occ. eigenvalues -- -0.38035 -0.37912 -0.37445 -0.37439 -0.36170 Alpha occ. eigenvalues -- -0.35688 -0.34723 -0.34718 -0.30694 -0.29880 Alpha occ. eigenvalues -- -0.26746 -0.26746 -0.24812 -0.23689 -0.23057 Alpha virt. eigenvalues -- -0.09287 -0.04644 -0.02476 -0.02442 -0.00171 Alpha virt. eigenvalues -- 0.00086 0.00156 0.00716 0.01787 0.01885 Alpha virt. eigenvalues -- 0.02150 0.03112 0.03376 0.03716 0.04492 Alpha virt. eigenvalues -- 0.04787 0.05001 0.05068 0.05088 0.05691 Alpha virt. eigenvalues -- 0.05792 0.06425 0.06853 0.06988 0.07366 Alpha virt. eigenvalues -- 0.07612 0.08192 0.08279 0.08993 0.09375 Alpha virt. eigenvalues -- 0.09754 0.09854 0.10485 0.11599 0.11629 Alpha virt. eigenvalues -- 0.11954 0.12267 0.12656 0.13071 0.13332 Alpha virt. eigenvalues -- 0.13713 0.13791 0.14197 0.14229 0.14566 Alpha virt. eigenvalues -- 0.15004 0.15124 0.15566 0.15596 0.15729 Alpha virt. eigenvalues -- 0.15886 0.16247 0.17114 0.17345 0.17670 Alpha virt. eigenvalues -- 0.18026 0.18307 0.18416 0.18875 0.19211 Alpha virt. eigenvalues -- 0.19579 0.19729 0.19895 0.20261 0.20379 Alpha virt. eigenvalues -- 0.20701 0.20878 0.21014 0.21186 0.21799 Alpha virt. eigenvalues -- 0.22054 0.22064 0.22429 0.22516 0.23166 Alpha virt. eigenvalues -- 0.23441 0.23718 0.23823 0.24330 0.24687 Alpha virt. eigenvalues -- 0.24974 0.25116 0.25163 0.25465 0.26027 Alpha virt. eigenvalues -- 0.26257 0.26559 0.27285 0.28046 0.28399 Alpha virt. eigenvalues -- 0.29361 0.29617 0.30237 0.30410 0.30843 Alpha virt. eigenvalues -- 0.30923 0.31819 0.31887 0.32381 0.32413 Alpha virt. eigenvalues -- 0.32682 0.34181 0.34445 0.35378 0.36167 Alpha virt. eigenvalues -- 0.37239 0.37838 0.37889 0.38903 0.39889 Alpha virt. eigenvalues -- 0.40200 0.40511 0.41302 0.42908 0.43433 Alpha virt. eigenvalues -- 0.43450 0.44198 0.45211 0.46519 0.46707 Alpha virt. eigenvalues -- 0.47593 0.47755 0.48056 0.48454 0.49105 Alpha virt. eigenvalues -- 0.49840 0.50523 0.50704 0.51226 0.51325 Alpha virt. eigenvalues -- 0.51743 0.51784 0.52072 0.52156 0.53228 Alpha virt. eigenvalues -- 0.53381 0.53771 0.53888 0.54112 0.54844 Alpha virt. eigenvalues -- 0.54881 0.55020 0.55660 0.56053 0.56717 Alpha virt. eigenvalues -- 0.56841 0.57261 0.57775 0.58180 0.58324 Alpha virt. eigenvalues -- 0.58945 0.59610 0.59846 0.59862 0.60328 Alpha virt. eigenvalues -- 0.60880 0.61201 0.61569 0.62467 0.62523 Alpha virt. eigenvalues -- 0.63119 0.64707 0.64732 0.65286 0.65326 Alpha virt. eigenvalues -- 0.65878 0.66540 0.66654 0.67041 0.67339 Alpha virt. eigenvalues -- 0.68021 0.68117 0.68981 0.69131 0.69312 Alpha virt. eigenvalues -- 0.69668 0.69793 0.70434 0.70898 0.71759 Alpha virt. eigenvalues -- 0.73505 0.73772 0.73991 0.74022 0.74154 Alpha virt. eigenvalues -- 0.74267 0.75299 0.75337 0.76413 0.76437 Alpha virt. eigenvalues -- 0.77380 0.78004 0.78261 0.78856 0.80024 Alpha virt. eigenvalues -- 0.80858 0.81361 0.81557 0.81775 0.82044 Alpha virt. eigenvalues -- 0.82769 0.83207 0.83467 0.83594 0.83868 Alpha virt. eigenvalues -- 0.84159 0.84165 0.85555 0.86331 0.86565 Alpha virt. eigenvalues -- 0.87400 0.88250 0.89419 0.89823 0.91025 Alpha virt. eigenvalues -- 0.91202 0.91743 0.92571 0.93157 0.95530 Alpha virt. eigenvalues -- 0.95603 0.96465 0.98496 0.98863 0.99189 Alpha virt. eigenvalues -- 0.99684 0.99731 0.99942 1.02784 1.02898 Alpha virt. eigenvalues -- 1.03076 1.05216 1.05597 1.06976 1.08026 Alpha virt. eigenvalues -- 1.08168 1.09218 1.09994 1.11378 1.12326 Alpha virt. eigenvalues -- 1.13388 1.13533 1.13825 1.15119 1.15241 Alpha virt. eigenvalues -- 1.17111 1.17191 1.17221 1.18909 1.20846 Alpha virt. eigenvalues -- 1.20975 1.21103 1.22785 1.22797 1.23359 Alpha virt. eigenvalues -- 1.23848 1.24231 1.25032 1.25678 1.25719 Alpha virt. eigenvalues -- 1.26028 1.27180 1.27494 1.28528 1.29946 Alpha virt. eigenvalues -- 1.30412 1.31137 1.32852 1.33759 1.33880 Alpha virt. eigenvalues -- 1.34924 1.35229 1.35655 1.35863 1.36664 Alpha virt. eigenvalues -- 1.36975 1.38154 1.38562 1.39912 1.39922 Alpha virt. eigenvalues -- 1.40157 1.40902 1.42604 1.44206 1.45731 Alpha virt. eigenvalues -- 1.45748 1.45952 1.48879 1.49744 1.50540 Alpha virt. eigenvalues -- 1.52514 1.58172 1.58912 1.59747 1.60009 Alpha virt. eigenvalues -- 1.61675 1.61957 1.63033 1.64013 1.65279 Alpha virt. eigenvalues -- 1.65919 1.67650 1.69757 1.69772 1.71389 Alpha virt. eigenvalues -- 1.71925 1.71985 1.72258 1.72968 1.73820 Alpha virt. eigenvalues -- 1.76437 1.76865 1.77612 1.77636 1.80158 Alpha virt. eigenvalues -- 1.80513 1.80746 1.80849 1.82431 1.84823 Alpha virt. eigenvalues -- 1.85929 1.86097 1.87165 1.87802 1.88869 Alpha virt. eigenvalues -- 1.92830 1.94998 1.95835 1.97096 1.97757 Alpha virt. eigenvalues -- 1.99236 2.01273 2.01280 2.02316 2.06242 Alpha virt. eigenvalues -- 2.10022 2.13945 2.18371 2.18969 2.19094 Alpha virt. eigenvalues -- 2.19596 2.19762 2.21768 2.26010 2.26260 Alpha virt. eigenvalues -- 2.26831 2.26865 2.29981 2.30498 2.33802 Alpha virt. eigenvalues -- 2.33892 2.35515 2.35737 2.35906 2.37149 Alpha virt. eigenvalues -- 2.41808 2.43051 2.45742 2.48118 2.49138 Alpha virt. eigenvalues -- 2.51972 2.53730 2.54281 2.57189 2.60459 Alpha virt. eigenvalues -- 2.63151 2.63154 2.63513 2.63794 2.64912 Alpha virt. eigenvalues -- 2.64950 2.68314 2.71783 2.72430 2.73134 Alpha virt. eigenvalues -- 2.73222 2.73272 2.74109 2.74137 2.74609 Alpha virt. eigenvalues -- 2.76505 2.76772 2.77531 2.77727 2.78240 Alpha virt. eigenvalues -- 2.81263 2.82186 2.82578 2.84336 2.84556 Alpha virt. eigenvalues -- 2.85596 2.86579 2.87976 2.88018 2.88654 Alpha virt. eigenvalues -- 2.88874 2.89282 2.91711 2.93550 2.93663 Alpha virt. eigenvalues -- 2.96599 2.97310 2.97824 2.99213 2.99576 Alpha virt. eigenvalues -- 3.04943 3.08415 3.08647 3.08843 3.09815 Alpha virt. eigenvalues -- 3.10207 3.10474 3.11031 3.11693 3.11762 Alpha virt. eigenvalues -- 3.11975 3.12363 3.14651 3.15062 3.16938 Alpha virt. eigenvalues -- 3.18080 3.18087 3.20870 3.22468 3.24093 Alpha virt. eigenvalues -- 3.24793 3.26104 3.26146 3.26454 3.26848 Alpha virt. eigenvalues -- 3.27345 3.30936 3.31036 3.31205 3.31210 Alpha virt. eigenvalues -- 3.32797 3.33048 3.34179 3.36673 3.36984 Alpha virt. eigenvalues -- 3.37287 3.37292 3.38926 3.39761 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0.012168 4 C 0.028644 0.000438 5 C -0.001709 0.000284 6 C 0.009519 -0.003049 7 C 0.016964 -0.038323 8 H -0.000091 0.001612 9 H 0.000024 -0.000017 10 C 0.000696 0.000074 11 C 0.000240 -0.000126 12 C 0.000015 -0.000002 13 C 0.000001 -0.000001 14 C -0.000000 0.000000 15 C -0.000000 -0.000000 16 C -0.000000 0.000000 17 C -0.000000 0.000000 18 C -0.000000 -0.000000 19 C 0.000000 0.000000 20 C 0.000000 0.000000 21 H -0.000000 -0.000000 22 H -0.000000 -0.000000 23 C -0.000000 0.000000 24 H 0.000000 -0.000000 25 H 0.000000 0.000000 26 H 0.000000 0.000000 27 H -0.000000 0.000000 28 H 0.000000 0.000000 29 H -0.000000 0.000000 30 H -0.000000 0.000000 31 O -0.000000 0.000000 32 H 0.000000 0.000000 33 H 0.000000 -0.000000 34 H -0.000065 0.000018 35 H 0.005637 0.000064 36 H -0.024713 -0.038444 37 H 0.556744 -0.024713 38 H -0.024713 0.564623 Mulliken charges: 1 1 C -0.484146 2 C 0.601223 3 C -0.536410 4 C -0.135598 5 C 0.518410 6 C -0.378530 7 C -0.418154 8 H 0.082267 9 H 0.082676 10 C -0.174266 11 C 0.184620 12 C 0.285760 13 C 0.184620 14 C -0.174266 15 C 0.518410 16 C -0.135598 17 C -0.536410 18 C 0.601223 19 C -0.418154 20 C -0.378530 21 H 0.082676 22 H 0.082267 23 C -0.484146 24 H 0.138220 25 H 0.118575 26 H 0.138220 27 H 0.081747 28 H 0.092753 29 H 0.128602 30 H 0.071335 31 O -0.508849 32 H 0.071335 33 H 0.128602 34 H 0.092753 35 H 0.081747 36 H 0.138220 37 H 0.118575 38 H 0.138220 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.089132 2 C 0.601223 3 C -0.454663 4 C -0.042844 5 C 0.518410 6 C -0.295854 7 C -0.335887 10 C -0.045664 11 C 0.255955 12 C 0.285760 13 C 0.255955 14 C -0.045664 15 C 0.518410 16 C -0.042844 17 C -0.454663 18 C 0.601223 19 C -0.335887 20 C -0.295854 23 C -0.089132 31 O -0.508849 Electronic spatial extent (au): = 13106.7777 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -3.6206 Tot= 3.6206 Quadrupole moment (field-independent basis, Debye-Ang): XX= -126.1617 YY= -77.4040 ZZ= -116.5345 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.4616 YY= 29.2960 ZZ= -9.8344 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= -22.2164 XYY= -0.0000 XXY= 0.0000 XXZ= 0.9753 XZZ= -0.0000 YZZ= -0.0000 YYZ= -17.1116 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -160.4957 YYYY= -14661.7862 ZZZZ= -1184.4635 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -3066.0811 XXZZ= -230.9624 YYZZ= -2781.9260 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.251783212813D+03 E-N=-4.385840517096D+03 KE= 8.067994899494D+02 Symmetry A1 KE= 4.388193453900D+02 Symmetry A2 KE= 1.061121705360D+01 Symmetry B1 KE= 1.434618561029D+01 Symmetry B2 KE= 3.430227418955D+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 -0.000081322 -0.000000000 -0.000017102 2 6 -0.000004089 -0.000000000 -0.000002092 3 6 0.000000656 -0.000000000 -0.000001832 4 6 -0.000000603 -0.000000000 0.000000124 5 6 0.000002903 -0.000000000 0.000000025 6 6 -0.000002877 -0.000000000 -0.000001420 7 6 0.000000271 0.000000000 0.000002342 8 1 0.000000195 -0.000000000 0.000000019 9 1 0.000000724 0.000000000 0.000000257 10 6 0.000000174 -0.000000000 -0.000000910 11 6 -0.000000750 -0.000000000 -0.000001055 12 6 -0.000000550 -0.000000000 -0.000000237 13 6 -0.000001281 -0.000000000 0.000000181 14 6 -0.000000541 -0.000000000 0.000000753 15 6 0.000002015 0.000000000 0.000002090 16 6 -0.000000324 -0.000000000 -0.000000523 17 6 -0.000000878 -0.000000000 0.000001736 18 6 -0.000004331 -0.000000000 -0.000001529 19 6 0.000001886 -0.000000000 -0.000001414 20 6 -0.000003010 -0.000000000 -0.000001112 21 1 0.000000684 0.000000000 0.000000348 22 1 0.000000148 -0.000000000 0.000000129 23 6 -0.000068347 -0.000000000 -0.000047270 24 1 0.000046826 -0.000002145 0.000024901 25 1 -0.000021360 -0.000000000 -0.000002197 26 1 0.000046826 0.000002145 0.000024901 27 1 0.000000020 0.000000000 0.000000579 28 1 -0.000000223 0.000000000 -0.000000080 29 1 0.000000541 0.000000000 -0.000000815 30 1 0.000000769 0.000000000 -0.000000377 31 8 0.000001312 -0.000000000 0.000000564 32 1 0.000000255 0.000000000 0.000000818 33 1 -0.000000219 0.000000000 0.000000953 34 1 -0.000000212 0.000000000 -0.000000107 35 1 0.000000434 0.000000000 -0.000000383 36 1 0.000050282 0.000002145 0.000016864 37 1 -0.000016286 -0.000000000 -0.000013995 38 1 0.000050282 -0.000002145 0.000016864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081322 RMS 0.000015135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037770 RMS 0.000008010 Search for a local minimum. Step number 1 out of a maximum of 196 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 --- 0.00684 0.00684 0.01007 0.01007 0.01007 Eigenvalues --- 0.01327 0.01327 0.01527 0.01527 0.01833 Eigenvalues --- 0.01833 0.01967 0.01967 0.02068 0.02068 Eigenvalues --- 0.02087 0.02087 0.02135 0.02135 0.02149 Eigenvalues --- 0.02149 0.02177 0.02177 0.02185 0.02185 Eigenvalues --- 0.02204 0.02204 0.02227 0.02227 0.02848 Eigenvalues --- 0.02848 0.07099 0.07099 0.07179 0.07179 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.22000 0.22952 Eigenvalues --- 0.22952 0.24000 0.24000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.31738 Eigenvalues --- 0.31738 0.34365 0.34365 0.34390 0.34390 Eigenvalues --- 0.34390 0.34390 0.34741 0.34741 0.35144 Eigenvalues --- 0.35144 0.35396 0.35396 0.35457 0.35457 Eigenvalues --- 0.35468 0.35468 0.35481 0.35481 0.35629 Eigenvalues --- 0.35629 0.37269 0.37269 0.41809 0.41809 Eigenvalues --- 0.42206 0.42206 0.45451 0.45451 0.45680 Eigenvalues --- 0.45680 0.46793 0.46793 0.48185 0.48185 Eigenvalues --- 0.56624 0.56624 0.92702 RFO step: Lambda=-1.03886484D-07 EMin= 6.84284221D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008740 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.81D-10 for atom 26. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84626 -0.00000 0.00000 -0.00001 -0.00001 2.84625 R2 2.06677 -0.00003 0.00000 -0.00008 -0.00008 2.06669 R3 2.06098 -0.00001 0.00000 -0.00003 -0.00003 2.06095 R4 2.06677 -0.00003 0.00000 -0.00008 -0.00008 2.06669 R5 2.63352 -0.00000 0.00000 -0.00000 -0.00000 2.63352 R6 2.64853 0.00000 0.00000 0.00000 0.00000 2.64853 R7 2.62534 -0.00000 0.00000 -0.00000 -0.00000 2.62534 R8 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R9 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R10 2.04901 -0.00000 0.00000 -0.00000 -0.00000 2.04901 R11 2.65556 0.00000 0.00000 0.00000 0.00000 2.65557 R12 2.75442 0.00000 0.00000 0.00000 0.00000 2.75442 R13 2.61288 -0.00000 0.00000 -0.00000 -0.00000 2.61288 R14 2.04666 -0.00000 0.00000 -0.00000 -0.00000 2.04665 R15 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R16 2.53717 0.00000 0.00000 0.00000 0.00000 2.53717 R17 2.05442 0.00000 0.00000 0.00000 0.00000 2.05442 R18 2.80018 0.00000 0.00000 0.00000 0.00000 2.80018 R19 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R20 2.80018 0.00000 0.00000 0.00000 0.00000 2.80018 R21 2.31712 0.00000 0.00000 0.00000 0.00000 2.31712 R22 2.53717 0.00000 0.00000 0.00000 0.00000 2.53717 R23 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R24 2.75442 0.00000 0.00000 0.00000 0.00000 2.75442 R25 2.05442 0.00000 0.00000 0.00000 0.00000 2.05442 R26 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R27 2.65556 0.00000 0.00000 0.00000 0.00000 2.65557 R28 2.62534 -0.00000 0.00000 -0.00000 -0.00000 2.62534 R29 2.04901 -0.00000 0.00000 -0.00000 -0.00000 2.04901 R30 2.63352 -0.00000 0.00000 -0.00000 -0.00000 2.63352 R31 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R32 2.64853 0.00000 0.00000 0.00000 0.00000 2.64853 R33 2.84626 -0.00000 0.00000 -0.00001 -0.00001 2.84625 R34 2.61288 -0.00000 0.00000 -0.00000 -0.00000 2.61288 R35 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R36 2.04666 -0.00000 0.00000 -0.00000 -0.00000 2.04665 R37 2.06677 -0.00003 0.00000 -0.00008 -0.00008 2.06669 R38 2.06098 -0.00001 0.00000 -0.00003 -0.00003 2.06095 R39 2.06677 -0.00003 0.00000 -0.00008 -0.00008 2.06669 A1 1.94024 -0.00001 0.00000 0.00001 0.00001 1.94025 A2 1.94475 0.00002 0.00000 0.00001 0.00001 1.94476 A3 1.94024 -0.00001 0.00000 0.00001 0.00001 1.94025 A4 1.88342 -0.00002 0.00000 -0.00022 -0.00022 1.88320 A5 1.86865 0.00004 0.00000 0.00042 0.00042 1.86907 A6 1.88342 -0.00002 0.00000 -0.00022 -0.00022 1.88320 A7 2.12119 -0.00001 0.00000 -0.00002 -0.00002 2.12117 A8 2.10557 0.00001 0.00000 0.00002 0.00002 2.10559 A9 2.05642 0.00000 0.00000 0.00000 0.00000 2.05642 A10 2.11216 -0.00000 0.00000 -0.00000 -0.00000 2.11216 A11 2.08623 -0.00000 0.00000 -0.00000 -0.00000 2.08623 A12 2.08480 0.00000 0.00000 0.00000 0.00000 2.08480 A13 2.11738 0.00000 0.00000 0.00000 0.00000 2.11738 A14 2.08791 -0.00000 0.00000 0.00000 0.00000 2.08791 A15 2.07789 -0.00000 0.00000 -0.00000 -0.00000 2.07789 A16 2.05084 0.00000 0.00000 0.00000 0.00000 2.05085 A17 2.07538 0.00000 0.00000 0.00000 0.00000 2.07538 A18 2.15696 -0.00000 0.00000 -0.00000 -0.00000 2.15696 A19 2.11131 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A20 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A21 2.07849 0.00000 0.00000 0.00000 0.00000 2.07850 A22 2.11826 -0.00000 0.00000 -0.00000 -0.00000 2.11826 A23 2.08228 0.00000 0.00000 0.00000 0.00000 2.08228 A24 2.08265 0.00000 0.00000 0.00000 0.00000 2.08265 A25 2.23662 0.00000 0.00000 0.00000 0.00000 2.23662 A26 2.02430 0.00000 0.00000 0.00001 0.00001 2.02431 A27 2.02226 -0.00000 0.00000 -0.00001 -0.00001 2.02225 A28 2.11500 -0.00000 0.00000 -0.00000 -0.00000 2.11500 A29 2.12207 0.00000 0.00000 0.00001 0.00001 2.12207 A30 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 A31 2.02005 -0.00000 0.00000 -0.00000 -0.00000 2.02005 A32 2.13157 0.00000 0.00000 0.00000 0.00000 2.13157 A33 2.13157 0.00000 0.00000 0.00000 0.00000 2.13157 A34 2.11500 -0.00000 0.00000 -0.00000 -0.00000 2.11500 A35 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04612 A36 2.12207 0.00000 0.00000 0.00001 0.00001 2.12207 A37 2.23662 0.00000 0.00000 0.00000 0.00000 2.23662 A38 2.02226 -0.00000 0.00000 -0.00001 -0.00001 2.02225 A39 2.02430 0.00000 0.00000 0.00001 0.00001 2.02431 A40 2.07538 0.00000 0.00000 0.00000 0.00000 2.07538 A41 2.15696 -0.00000 0.00000 -0.00000 -0.00000 2.15696 A42 2.05084 0.00000 0.00000 0.00000 0.00000 2.05085 A43 2.11738 0.00000 0.00000 0.00000 0.00000 2.11738 A44 2.07789 -0.00000 0.00000 -0.00000 -0.00000 2.07789 A45 2.08791 -0.00000 0.00000 0.00000 0.00000 2.08791 A46 2.11216 -0.00000 0.00000 -0.00000 -0.00000 2.11216 A47 2.08480 0.00000 0.00000 0.00000 0.00000 2.08480 A48 2.08623 -0.00000 0.00000 -0.00000 -0.00000 2.08623 A49 2.05642 0.00000 0.00000 0.00000 0.00000 2.05642 A50 2.12119 -0.00001 0.00000 -0.00002 -0.00002 2.12117 A51 2.10557 0.00001 0.00000 0.00002 0.00002 2.10559 A52 2.11826 -0.00000 0.00000 -0.00000 -0.00000 2.11826 A53 2.08228 0.00000 0.00000 0.00000 0.00000 2.08228 A54 2.08265 0.00000 0.00000 0.00000 0.00000 2.08265 A55 2.11131 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A56 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A57 2.07849 0.00000 0.00000 0.00000 0.00000 2.07850 A58 1.94024 -0.00001 0.00000 0.00001 0.00001 1.94025 A59 1.94475 0.00002 0.00000 0.00001 0.00001 1.94476 A60 1.94024 -0.00001 0.00000 0.00001 0.00001 1.94025 A61 1.88342 -0.00002 0.00000 -0.00022 -0.00022 1.88320 A62 1.86865 0.00004 0.00000 0.00042 0.00042 1.86907 A63 1.88342 -0.00002 0.00000 -0.00022 -0.00022 1.88320 D1 -2.10163 0.00002 0.00000 0.00027 0.00027 -2.10135 D2 1.03996 0.00002 0.00000 0.00027 0.00027 1.04024 D3 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D5 2.10163 -0.00002 0.00000 -0.00027 -0.00027 2.10135 D6 -1.03996 -0.00002 0.00000 -0.00027 -0.00027 -1.04024 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D28 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D29 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D34 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D39 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D40 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D41 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D46 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D47 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D48 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D49 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D50 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D51 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D52 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D55 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D56 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D57 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D58 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D59 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D63 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D64 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D65 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D66 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D67 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D68 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D69 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D70 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D71 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D72 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D73 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D74 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D75 -2.10163 0.00002 0.00000 0.00027 0.00027 -2.10135 D76 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 2.10163 -0.00002 0.00000 -0.00027 -0.00027 2.10135 D78 1.03996 0.00002 0.00000 0.00027 0.00027 1.04024 D79 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D80 -1.03996 -0.00002 0.00000 -0.00027 -0.00027 -1.04024 D81 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D82 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D83 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D84 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000532 0.001800 YES RMS Displacement 0.000087 0.001200 YES Predicted change in Energy=-5.194528D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5062 -DE/DX = 0.0 ! ! R2 R(1,36) 1.0937 -DE/DX = 0.0 ! ! R3 R(1,37) 1.0906 -DE/DX = 0.0 ! ! R4 R(1,38) 1.0937 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3936 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4015 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3893 -DE/DX = 0.0 ! ! R8 R(3,35) 1.0844 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4005 -DE/DX = 0.0 ! ! R10 R(4,34) 1.0843 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4053 -DE/DX = 0.0 ! ! R12 R(5,10) 1.4576 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3827 -DE/DX = 0.0 ! ! R14 R(6,9) 1.083 -DE/DX = 0.0 ! ! R15 R(7,8) 1.085 -DE/DX = 0.0 ! ! R16 R(10,11) 1.3426 -DE/DX = 0.0 ! ! R17 R(10,33) 1.0872 -DE/DX = 0.0 ! ! R18 R(11,12) 1.4818 -DE/DX = 0.0 ! ! R19 R(11,32) 1.0845 -DE/DX = 0.0 ! ! R20 R(12,13) 1.4818 -DE/DX = 0.0 ! ! R21 R(12,31) 1.2262 -DE/DX = 0.0 ! ! R22 R(13,14) 1.3426 -DE/DX = 0.0 ! ! R23 R(13,30) 1.0845 -DE/DX = 0.0 ! ! R24 R(14,15) 1.4576 -DE/DX = 0.0 ! ! R25 R(14,29) 1.0872 -DE/DX = 0.0 ! ! R26 R(15,16) 1.4005 -DE/DX = 0.0 ! ! R27 R(15,20) 1.4053 -DE/DX = 0.0 ! ! R28 R(16,17) 1.3893 -DE/DX = 0.0 ! ! R29 R(16,28) 1.0843 -DE/DX = 0.0 ! ! R30 R(17,18) 1.3936 -DE/DX = 0.0 ! ! R31 R(17,27) 1.0844 -DE/DX = 0.0 ! ! R32 R(18,19) 1.4015 -DE/DX = 0.0 ! ! R33 R(18,23) 1.5062 -DE/DX = 0.0 ! ! R34 R(19,20) 1.3827 -DE/DX = 0.0 ! ! R35 R(19,22) 1.085 -DE/DX = 0.0 ! ! R36 R(20,21) 1.083 -DE/DX = 0.0 ! ! R37 R(23,24) 1.0937 -DE/DX = 0.0 ! ! R38 R(23,25) 1.0906 -DE/DX = 0.0 ! ! R39 R(23,26) 1.0937 -DE/DX = 0.0 ! ! A1 A(2,1,36) 111.1678 -DE/DX = 0.0 ! ! A2 A(2,1,37) 111.4259 -DE/DX = 0.0 ! ! A3 A(2,1,38) 111.1678 -DE/DX = 0.0 ! ! A4 A(36,1,37) 107.912 -DE/DX = 0.0 ! ! A5 A(36,1,38) 107.0658 -DE/DX = 0.0 ! ! A6 A(37,1,38) 107.912 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.5355 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.6403 -DE/DX = 0.0 ! ! A9 A(3,2,7) 117.8242 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.0176 -DE/DX = 0.0 ! ! A11 A(2,3,35) 119.5324 -DE/DX = 0.0 ! ! A12 A(4,3,35) 119.45 -DE/DX = 0.0 ! ! A13 A(3,4,5) 121.3172 -DE/DX = 0.0 ! ! A14 A(3,4,34) 119.6284 -DE/DX = 0.0 ! ! A15 A(5,4,34) 119.0544 -DE/DX = 0.0 ! ! A16 A(4,5,6) 117.5047 -DE/DX = 0.0 ! ! A17 A(4,5,10) 118.9104 -DE/DX = 0.0 ! ! A18 A(6,5,10) 123.585 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.9689 -DE/DX = 0.0 ! ! A20 A(5,6,9) 119.9422 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.0889 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.3674 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.3056 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.3271 -DE/DX = 0.0 ! ! A25 A(5,10,11) 128.149 -DE/DX = 0.0 ! ! A26 A(5,10,33) 115.984 -DE/DX = 0.0 ! ! A27 A(11,10,33) 115.8671 -DE/DX = 0.0 ! ! A28 A(10,11,12) 121.1804 -DE/DX = 0.0 ! ! A29 A(10,11,32) 121.5856 -DE/DX = 0.0 ! ! A30 A(12,11,32) 117.234 -DE/DX = 0.0 ! ! A31 A(11,12,13) 115.7404 -DE/DX = 0.0 ! ! A32 A(11,12,31) 122.1298 -DE/DX = 0.0 ! ! A33 A(13,12,31) 122.1298 -DE/DX = 0.0 ! ! A34 A(12,13,14) 121.1804 -DE/DX = 0.0 ! ! A35 A(12,13,30) 117.234 -DE/DX = 0.0 ! ! A36 A(14,13,30) 121.5856 -DE/DX = 0.0 ! ! A37 A(13,14,15) 128.149 -DE/DX = 0.0 ! ! A38 A(13,14,29) 115.8671 -DE/DX = 0.0 ! ! A39 A(15,14,29) 115.984 -DE/DX = 0.0 ! ! A40 A(14,15,16) 118.9104 -DE/DX = 0.0 ! ! A41 A(14,15,20) 123.585 -DE/DX = 0.0 ! ! A42 A(16,15,20) 117.5047 -DE/DX = 0.0 ! ! A43 A(15,16,17) 121.3172 -DE/DX = 0.0 ! ! A44 A(15,16,28) 119.0544 -DE/DX = 0.0 ! ! A45 A(17,16,28) 119.6284 -DE/DX = 0.0 ! ! A46 A(16,17,18) 121.0176 -DE/DX = 0.0 ! ! A47 A(16,17,27) 119.45 -DE/DX = 0.0 ! ! A48 A(18,17,27) 119.5324 -DE/DX = 0.0 ! ! A49 A(17,18,19) 117.8242 -DE/DX = 0.0 ! ! A50 A(17,18,23) 121.5355 -DE/DX = 0.0 ! ! A51 A(19,18,23) 120.6403 -DE/DX = 0.0 ! ! A52 A(18,19,20) 121.3674 -DE/DX = 0.0 ! ! A53 A(18,19,22) 119.3056 -DE/DX = 0.0 ! ! A54 A(20,19,22) 119.3271 -DE/DX = 0.0 ! ! A55 A(15,20,19) 120.9689 -DE/DX = 0.0 ! ! A56 A(15,20,21) 119.9422 -DE/DX = 0.0 ! ! A57 A(19,20,21) 119.0889 -DE/DX = 0.0 ! ! A58 A(18,23,24) 111.1678 -DE/DX = 0.0 ! ! A59 A(18,23,25) 111.4259 -DE/DX = 0.0 ! ! A60 A(18,23,26) 111.1678 -DE/DX = 0.0 ! ! A61 A(24,23,25) 107.912 -DE/DX = 0.0 ! ! A62 A(24,23,26) 107.0658 -DE/DX = 0.0 ! ! A63 A(25,23,26) 107.912 -DE/DX = 0.0 ! ! D1 D(36,1,2,3) -120.4144 -DE/DX = 0.0 ! ! D2 D(36,1,2,7) 59.5856 -DE/DX = 0.0 ! ! D3 D(37,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(37,1,2,7) 180.0 -DE/DX = 0.0 ! ! D5 D(38,1,2,3) 120.4144 -DE/DX = 0.0 ! ! D6 D(38,1,2,7) -59.5856 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,35) 0.0 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(7,2,3,35) 180.0 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) 180.0 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) 0.0 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) 0.0 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) 180.0 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D16 D(2,3,4,34) 180.0 -DE/DX = 0.0 ! ! D17 D(35,3,4,5) 180.0 -DE/DX = 0.0 ! ! D18 D(35,3,4,34) 0.0 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D20 D(3,4,5,10) 180.0 -DE/DX = 0.0 ! ! D21 D(34,4,5,6) 180.0 -DE/DX = 0.0 ! ! D22 D(34,4,5,10) 0.0 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D24 D(4,5,6,9) 180.0 -DE/DX = 0.0 ! ! D25 D(10,5,6,7) 180.0 -DE/DX = 0.0 ! ! D26 D(10,5,6,9) 0.0 -DE/DX = 0.0 ! ! D27 D(4,5,10,11) 180.0 -DE/DX = 0.0 ! ! D28 D(4,5,10,33) 0.0 -DE/DX = 0.0 ! ! D29 D(6,5,10,11) 0.0 -DE/DX = 0.0 ! ! D30 D(6,5,10,33) 180.0 -DE/DX = 0.0 ! ! D31 D(5,6,7,2) 0.0 -DE/DX = 0.0 ! ! D32 D(5,6,7,8) 180.0 -DE/DX = 0.0 ! ! D33 D(9,6,7,2) 180.0 -DE/DX = 0.0 ! ! D34 D(9,6,7,8) 0.0 -DE/DX = 0.0 ! ! D35 D(5,10,11,12) 180.0 -DE/DX = 0.0 ! ! D36 D(5,10,11,32) 0.0 -DE/DX = 0.0 ! ! D37 D(33,10,11,12) 0.0 -DE/DX = 0.0 ! ! D38 D(33,10,11,32) 180.0 -DE/DX = 0.0 ! ! D39 D(10,11,12,13) 180.0 -DE/DX = 0.0 ! ! D40 D(10,11,12,31) 0.0 -DE/DX = 0.0 ! ! D41 D(32,11,12,13) 0.0 -DE/DX = 0.0 ! ! D42 D(32,11,12,31) 180.0 -DE/DX = 0.0 ! ! D43 D(11,12,13,14) 180.0 -DE/DX = 0.0 ! ! D44 D(11,12,13,30) 0.0 -DE/DX = 0.0 ! ! D45 D(31,12,13,14) 0.0 -DE/DX = 0.0 ! ! D46 D(31,12,13,30) 180.0 -DE/DX = 0.0 ! ! D47 D(12,13,14,15) 180.0 -DE/DX = 0.0 ! ! D48 D(12,13,14,29) 0.0 -DE/DX = 0.0 ! ! D49 D(30,13,14,15) 0.0 -DE/DX = 0.0 ! ! D50 D(30,13,14,29) 180.0 -DE/DX = 0.0 ! ! D51 D(13,14,15,16) 180.0 -DE/DX = 0.0 ! ! D52 D(13,14,15,20) 0.0 -DE/DX = 0.0 ! ! D53 D(29,14,15,16) 0.0 -DE/DX = 0.0 ! ! D54 D(29,14,15,20) 180.0 -DE/DX = 0.0 ! ! D55 D(14,15,16,17) 180.0 -DE/DX = 0.0 ! ! D56 D(14,15,16,28) 0.0 -DE/DX = 0.0 ! ! D57 D(20,15,16,17) 0.0 -DE/DX = 0.0 ! ! D58 D(20,15,16,28) 180.0 -DE/DX = 0.0 ! ! D59 D(14,15,20,19) 180.0 -DE/DX = 0.0 ! ! D60 D(14,15,20,21) 0.0 -DE/DX = 0.0 ! ! D61 D(16,15,20,19) 0.0 -DE/DX = 0.0 ! ! D62 D(16,15,20,21) 180.0 -DE/DX = 0.0 ! ! D63 D(15,16,17,18) 0.0 -DE/DX = 0.0 ! ! D64 D(15,16,17,27) 180.0 -DE/DX = 0.0 ! ! D65 D(28,16,17,18) 180.0 -DE/DX = 0.0 ! ! D66 D(28,16,17,27) 0.0 -DE/DX = 0.0 ! ! D67 D(16,17,18,19) 0.0 -DE/DX = 0.0 ! ! D68 D(16,17,18,23) 180.0 -DE/DX = 0.0 ! ! D69 D(27,17,18,19) 180.0 -DE/DX = 0.0 ! ! D70 D(27,17,18,23) 0.0 -DE/DX = 0.0 ! ! D71 D(17,18,19,20) 0.0 -DE/DX = 0.0 ! ! D72 D(17,18,19,22) 180.0 -DE/DX = 0.0 ! ! D73 D(23,18,19,20) 180.0 -DE/DX = 0.0 ! ! D74 D(23,18,19,22) 0.0 -DE/DX = 0.0 ! ! D75 D(17,18,23,24) -120.4144 -DE/DX = 0.0 ! ! D76 D(17,18,23,25) 0.0 -DE/DX = 0.0 ! ! D77 D(17,18,23,26) 120.4144 -DE/DX = 0.0 ! ! D78 D(19,18,23,24) 59.5856 -DE/DX = 0.0 ! ! D79 D(19,18,23,25) 180.0 -DE/DX = 0.0 ! ! D80 D(19,18,23,26) -59.5856 -DE/DX = 0.0 ! ! D81 D(18,19,20,15) 0.0 -DE/DX = 0.0 ! ! D82 D(18,19,20,21) 180.0 -DE/DX = 0.0 ! ! D83 D(22,19,20,15) 180.0 -DE/DX = 0.0 ! ! D84 D(22,19,20,21) 0.0 -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 1.506173 3 6 0 1.187788 -0.000000 2.235062 4 6 0 1.175232 0.000000 3.624275 5 6 0 -0.027742 0.000000 4.341373 6 6 0 -1.223408 0.000000 3.603032 7 6 0 -1.205864 -0.000000 2.220466 8 1 0 -2.144993 -0.000000 1.677078 9 1 0 -2.176448 0.000000 4.117520 10 6 0 0.020305 0.000000 5.798158 11 6 0 -1.007622 0.000000 6.661852 12 6 0 -0.779458 0.000000 8.125972 13 6 0 -1.999204 0.000000 8.967354 14 6 0 -1.919169 0.000000 10.307577 15 6 0 -3.009708 0.000000 11.274662 16 6 0 -2.702861 0.000000 12.641126 17 6 0 -3.702667 0.000000 13.605728 18 6 0 -5.048723 0.000000 13.244826 19 6 0 -5.359594 0.000000 11.878194 20 6 0 -4.368044 0.000000 10.914543 21 1 0 -4.650065 0.000000 9.868862 22 1 0 -6.399969 0.000000 11.570211 23 6 0 -6.142068 0.000000 14.280759 24 1 0 -6.783875 -0.879544 14.177587 25 1 0 -5.732990 0.000000 15.291757 26 1 0 -6.783875 0.879544 14.177587 27 1 0 -3.430726 0.000000 14.655479 28 1 0 -1.662678 0.000000 12.947235 29 1 0 -0.914405 0.000000 10.722727 30 1 0 -2.955256 0.000000 8.455410 31 8 0 0.346947 0.000000 8.610432 32 1 0 -2.036811 0.000000 6.319957 33 1 0 1.012733 0.000000 6.241988 34 1 0 2.112868 0.000000 4.168814 35 1 0 2.136849 -0.000000 1.710457 36 1 0 -0.516322 0.879544 -0.394933 37 1 0 1.015252 -0.000000 -0.398403 38 1 0 -0.516322 -0.879544 -0.394933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506173 0.000000 3 C 2.531075 1.393599 0.000000 4 C 3.810058 2.422297 1.389269 0.000000 5 C 4.341462 2.835336 2.431884 1.400492 0.000000 6 C 3.805071 2.427662 2.772221 2.398735 1.405263 7 C 2.526772 1.401543 2.393696 2.764109 2.426153 8 H 2.722790 2.151790 3.379167 3.849087 3.403119 9 H 4.657349 3.399420 3.855092 3.387780 2.160335 10 C 5.798193 4.292032 3.749489 2.461631 1.457577 11 C 6.737624 5.253221 4.941285 3.740552 2.518886 12 C 8.163270 6.665530 6.210707 4.907759 3.858531 13 C 9.187506 7.724379 7.448535 6.214946 5.028555 14 C 10.484720 9.008213 8.649779 7.364906 6.258840 15 C 11.669462 10.221630 9.966611 8.720215 7.547358 16 C 12.926853 11.458299 11.109605 9.815458 8.720215 17 C 14.100553 12.653417 12.377746 11.109605 9.966611 18 C 14.174449 12.778324 12.653417 11.458299 10.221630 19 C 13.031376 11.674933 11.655823 10.527637 9.232135 20 C 11.756150 10.372908 10.305370 9.158380 7.876851 21 H 10.909516 9.568577 9.610173 8.539846 7.205484 22 H 13.222306 11.926628 12.029923 10.978232 9.636460 23 C 15.545580 14.174449 14.100553 12.926853 11.669462 24 H 15.741618 14.399975 14.385580 13.247391 11.965367 25 H 16.331106 14.930154 14.777498 13.559266 12.347500 26 H 15.741618 14.399975 14.385580 13.247391 11.965367 27 H 15.051676 13.589486 13.251318 11.954176 10.860989 28 H 13.053558 11.561245 11.084936 9.745323 8.759787 29 H 10.761645 9.261803 8.744122 7.399636 6.442658 30 H 8.956980 7.551518 7.473790 6.356162 5.049320 31 O 8.617419 7.112725 6.430580 5.054485 4.285470 32 H 6.640064 5.226960 5.204268 4.193319 2.819778 33 H 6.323610 4.842888 4.010748 2.622752 2.166777 34 H 4.673673 3.399097 2.143635 1.084289 2.147554 35 H 2.737113 2.146592 1.084402 2.141823 3.406931 36 H 1.093690 2.157404 3.254913 4.448481 4.841994 37 H 1.090625 2.158275 2.639111 4.025858 4.853176 38 H 1.093690 2.157404 3.254913 4.448481 4.841994 6 7 8 9 10 6 C 0.000000 7 C 1.382677 0.000000 8 H 2.135092 1.085004 0.000000 9 H 1.083044 2.130926 2.440645 0.000000 10 C 2.522974 3.781979 4.655299 2.765911 0.000000 11 C 3.066422 4.445808 5.112885 2.799961 1.342610 12 C 4.544676 5.920880 6.591883 4.244911 2.461369 13 C 5.420130 6.793371 7.291734 4.853072 3.757955 14 C 6.740549 8.118507 8.633453 6.195401 4.908810 15 C 7.876851 9.232135 9.636460 7.205484 6.258840 16 C 9.158380 10.527637 10.978232 8.539846 7.364906 17 C 10.305370 11.655823 12.029923 9.610173 8.649779 18 C 10.372908 11.674933 11.926628 9.568577 9.008213 19 C 9.251289 10.513096 10.695627 8.388116 8.118507 20 C 7.959078 9.251289 9.501195 7.141611 6.740549 21 H 7.141611 8.388116 8.566255 6.260728 6.195401 22 H 9.501195 10.695627 10.769350 8.566255 8.633453 23 C 11.756150 13.031376 13.222306 10.909516 10.484720 24 H 11.979716 13.223484 13.362468 11.099861 10.829833 25 H 12.528473 13.833059 14.079532 11.726575 11.100848 26 H 11.979716 13.223484 13.362468 11.099861 10.829833 27 H 11.270707 12.632480 13.041933 10.612341 9.505880 28 H 9.354522 10.736491 11.280473 8.844649 7.344503 29 H 7.126397 8.507255 9.128971 6.724694 5.012491 30 H 5.152171 6.475716 6.826588 4.407247 3.989355 31 O 5.247863 6.575932 7.367575 5.153036 2.831180 32 H 2.836072 4.182858 4.644139 2.206859 2.122263 33 H 3.458962 4.592909 5.550643 3.832002 1.087152 34 H 3.383910 3.848381 4.933368 4.289622 2.652090 35 H 3.856575 3.381396 4.281972 4.939483 4.603158 36 H 4.154190 2.844183 2.778379 4.887929 6.278211 37 H 4.585094 3.433924 3.780842 5.529965 6.275929 38 H 4.154190 2.844183 2.778379 4.887929 6.278211 11 12 13 14 15 11 C 0.000000 12 C 1.481791 0.000000 13 C 2.509696 1.481791 0.000000 14 C 3.757955 2.461369 1.342610 0.000000 15 C 5.028555 3.858531 2.518886 1.457577 0.000000 16 C 6.214946 4.907759 3.740552 2.461631 1.400492 17 C 7.448535 6.210707 4.941285 3.749489 2.431884 18 C 7.724379 6.665530 5.253221 4.292032 2.835336 19 C 6.793371 5.920880 4.445808 3.781979 2.426153 20 C 5.420130 4.544676 3.066422 2.522974 1.405263 21 H 4.853072 4.244911 2.799961 2.765911 2.160335 22 H 7.291734 6.591883 5.112885 4.655299 3.403119 23 C 9.187506 8.163270 6.737624 5.798193 4.341462 24 H 9.519714 8.570219 7.128337 6.278211 4.841994 25 H 9.838921 8.711255 7.344333 6.275929 4.853176 26 H 9.519714 8.570219 7.128337 6.278211 4.841994 27 H 8.352814 7.047247 5.865494 4.603158 3.406931 28 H 6.319425 4.901495 3.994083 2.652090 2.147554 29 H 4.061944 2.600259 2.063522 1.087152 2.166777 30 H 2.647664 2.200597 1.084492 2.122263 2.819778 31 O 2.373145 1.226168 2.373145 2.831180 4.285470 32 H 1.084492 2.200597 2.647664 3.989355 5.049320 33 H 2.063522 2.600259 4.061944 5.012491 6.442658 34 H 3.994083 4.901495 6.319425 7.344503 8.759787 35 H 5.865494 7.047247 8.352814 9.505880 10.860989 36 H 7.128337 8.570219 9.519714 10.829833 11.965367 37 H 7.344333 8.711255 9.838921 11.100848 12.347500 38 H 7.128337 8.570219 9.519714 10.829833 11.965367 16 17 18 19 20 16 C 0.000000 17 C 1.389269 0.000000 18 C 2.422297 1.393599 0.000000 19 C 2.764109 2.393696 1.401543 0.000000 20 C 2.398735 2.772221 2.427662 1.382677 0.000000 21 H 3.387780 3.855092 3.399420 2.130926 1.083044 22 H 3.849087 3.379167 2.151790 1.085004 2.135092 23 C 3.810058 2.531075 1.506173 2.526772 3.805071 24 H 4.448481 3.254913 2.157404 2.844183 4.154190 25 H 4.025858 2.639111 2.158275 3.433924 4.585094 26 H 4.448481 3.254913 2.157404 2.844183 4.154190 27 H 2.141823 1.084402 2.146592 3.381396 3.856575 28 H 1.084289 2.143635 3.399097 3.848381 3.383910 29 H 2.622752 4.010748 4.842888 4.592909 3.458962 30 H 4.193319 5.204268 5.226960 4.182858 2.836072 31 O 5.054485 6.430580 7.112725 6.575932 5.247863 32 H 6.356162 7.473790 7.551518 6.475716 5.152171 33 H 7.399636 8.744122 9.261803 8.507255 7.126397 34 H 9.745323 11.084936 11.561245 10.736491 9.354522 35 H 11.954176 13.251318 13.589486 12.632480 11.270707 36 H 13.247391 14.385580 14.399975 13.223484 11.979716 37 H 13.559266 14.777498 14.930154 13.833059 12.528473 38 H 13.247391 14.385580 14.399975 13.223484 11.979716 21 22 23 24 25 21 H 0.000000 22 H 2.440645 0.000000 23 C 4.657349 2.722790 0.000000 24 H 4.887929 2.778379 1.093690 0.000000 25 H 5.529965 3.780842 1.090625 1.766163 0.000000 26 H 4.887929 2.778379 1.093690 1.759087 1.766163 27 H 4.939483 4.281972 2.737113 3.499369 2.388571 28 H 4.289622 4.933368 4.673673 5.339852 4.697258 29 H 3.832002 5.550643 6.323610 6.867338 6.640391 30 H 2.206859 4.644139 6.640064 6.940838 7.379123 31 O 5.153036 7.367575 8.617419 9.089303 9.033590 32 H 4.407247 6.826588 8.956980 9.222286 9.703347 33 H 6.724694 9.128971 10.761645 11.159499 11.287299 34 H 8.844649 11.280473 13.053558 13.420177 13.611663 35 H 10.612341 13.041933 15.051676 15.355203 15.696691 36 H 11.099861 13.362468 15.741618 15.960418 16.554741 37 H 11.726575 14.079532 16.331106 16.554741 17.079810 38 H 11.099861 13.362468 15.741618 15.863182 16.554741 26 27 28 29 30 26 H 0.000000 27 H 3.499369 0.000000 28 H 5.339852 2.458474 0.000000 29 H 6.867338 4.668877 2.346987 0.000000 30 H 6.940838 6.218274 4.674104 3.050541 0.000000 31 O 9.089303 7.128352 4.779796 2.460244 3.305840 32 H 9.222286 8.451268 6.637830 4.543586 2.324586 33 H 11.159499 9.514787 7.219291 4.877590 4.543586 34 H 13.420177 11.861770 9.555910 7.219291 6.637830 35 H 15.355203 14.091540 11.861770 9.514787 8.451268 36 H 15.863182 15.355203 13.420177 11.159499 9.222286 37 H 16.554741 15.696691 13.611663 11.287299 9.703347 38 H 15.960418 15.355203 13.420177 11.159499 9.222286 31 32 33 34 35 31 O 0.000000 32 H 3.305840 0.000000 33 H 2.460244 3.050541 0.000000 34 H 4.779796 4.674104 2.346987 0.000000 35 H 7.128352 6.218274 4.668877 2.458474 0.000000 36 H 9.089303 6.940838 6.867338 5.339852 3.499369 37 H 9.033590 7.379123 6.640391 4.697258 2.388571 38 H 9.089303 6.940838 6.867338 5.339852 3.499369 36 37 38 36 H 0.000000 37 H 1.766163 0.000000 38 H 1.759087 1.766163 0.000000 Stoichiometry C19H18O Framework group C2V[C2(CO),SGV(C18H14),X(H4)] Deg. of freedom 36 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -7.772790 -1.365503 2 6 0 -0.000000 -6.389162 -0.770413 3 6 0 -0.000000 -6.188873 0.608718 4 6 0 -0.000000 -4.907729 1.146063 5 6 0 -0.000000 -3.773679 0.324291 6 6 0 -0.000000 -3.979539 -1.065812 7 6 0 -0.000000 -5.256548 -1.595948 8 1 0 -0.000000 -5.384675 -2.673360 9 1 0 -0.000000 -3.130364 -1.738036 10 6 0 -0.000000 -2.454405 0.944005 11 6 0 -0.000000 -1.254848 0.340959 12 6 0 -0.000000 -0.000000 1.129034 13 6 0 0.000000 1.254848 0.340959 14 6 0 0.000000 2.454405 0.944005 15 6 0 0.000000 3.773679 0.324291 16 6 0 0.000000 4.907729 1.146063 17 6 0 0.000000 6.188873 0.608718 18 6 0 0.000000 6.389162 -0.770413 19 6 0 0.000000 5.256548 -1.595948 20 6 0 0.000000 3.979539 -1.065812 21 1 0 0.000000 3.130364 -1.738036 22 1 0 0.000000 5.384675 -2.673360 23 6 0 0.000000 7.772790 -1.365503 24 1 0 -0.879544 7.931591 -1.995855 25 1 0 0.000000 8.539905 -0.590263 26 1 0 0.879544 7.931591 -1.995855 27 1 0 0.000000 7.045770 1.273290 28 1 0 0.000000 4.777955 2.222558 29 1 0 0.000000 2.438795 2.031045 30 1 0 0.000000 1.162293 -0.739576 31 8 0 -0.000000 -0.000000 2.355202 32 1 0 -0.000000 -1.162293 -0.739576 33 1 0 -0.000000 -2.438795 2.031045 34 1 0 -0.000000 -4.777955 2.222558 35 1 0 -0.000000 -7.045770 1.273290 36 1 0 0.879544 -7.931591 -1.995855 37 1 0 -0.000000 -8.539905 -0.590263 38 1 0 -0.879544 -7.931591 -1.995855 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3254952 0.0823481 0.0776056 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-311+G(2d,p)\C19H18O1\ESSELMAN\18-Ma y-2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C19H18O trans trans dialdol product C2v\\0,1\C,0.,-0.0000000138,0.\C,0.,-0.0000000058,1.50617348\ C,1.187787661,-0.0000000003,2.2350619812\C,1.1752324065,0.000000007,3. 6242746962\C,-0.027742265,0.0000000091,4.341373395\C,-1.2234081156,0.0 000000036,3.6030321185\C,-1.205864141,-0.0000000037,2.2204662511\H,-2. 1449925511,-0.0000000079,1.6770778446\H,-2.1764480572,0.000000005,4.11 75203519\C,0.0203045784,0.0000000169,5.7981578094\C,-1.0076219682,0.00 00000201,6.6618524818\C,-0.7794575832,0.0000000281,8.12597226\C,-1.999 2042858,0.0000000309,8.9673542737\C,-1.9191690461,0.0000000381,10.3075 765809\C,-3.0097077058,0.0000000417,11.2746622859\C,-2.7028606356,0.00 00000494,12.6411261455\C,-3.7026668289,0.0000000531,13.605728228\C,-5. 0487230864,0.0000000493,13.2448258499\C,-5.3595943553,0.0000000416,11. 8781943914\C,-4.3680443636,0.0000000379,10.914542596\H,-4.6500652539,0 .000000032,9.8688622002\H,-6.3999688668,0.0000000386,11.5702106143\C,- 6.1420675078,0.0000000533,14.280758535\H,-6.7838745945,-0.8795436563,1 4.17758693\H,-5.732990276,0.0000000592,15.2917571835\H,-6.7838745969,0 .87954376,14.1775869207\H,-3.4307263217,0.000000059,14.6554790366\H,-1 .6626777841,0.0000000524,12.9472346197\H,-0.9144054129,0.0000000417,10 .7227267661\H,-2.9552561264,0.0000000269,8.4554097508\O,0.3469467829,0 .0000000323,8.6104319363\H,-2.0368108758,0.0000000168,6.3199570168\H,1 .0127331713,0.0000000207,6.2419878701\H,2.1128676959,0.0000000112,4.16 88137916\H,2.1368491531,-0.0000000018,1.7104567165\H,-0.5163223598,0.8 795436916,-0.3949328358\H,1.0152523782,-0.0000000145,-0.3984031343\H,- 0.5163223574,-0.8795437248,-0.3949328265\\Version=ES64L-G16RevC.01\Sta te=1-A1\HF=-810.3111026\RMSD=4.825e-09\RMSF=1.514e-05\Dipole=-1.308571 6,0.,-0.5628087\Quadrupole=-2.7701664,-14.4692512,17.2394176,0.,-10.55 9261,0.0000002\PG=C02V [C2(C1O1),SGV(C18H14),X(H4)]\\@ The archive entry for this job was punched. THE CAUTIOUS SELDOM ERR...CONFUCIUS Job cpu time: 0 days 0 hours 23 minutes 52.9 seconds. Elapsed time: 0 days 0 hours 1 minutes 31.0 seconds. File lengths (MBytes): RWF= 224 Int= 0 D2E= 0 Chk= 30 Scr= 1 Normal termination of Gaussian 16 at Sun May 18 12:38:18 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/262046/Gau-190998.chk" --------------------------------------- C19H18O trans trans dialdol product C2v --------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,-0.0000000138,0. C,0,0.,-0.0000000058,1.50617348 C,0,1.187787661,-0.0000000003,2.2350619812 C,0,1.1752324065,0.000000007,3.6242746962 C,0,-0.027742265,0.0000000091,4.341373395 C,0,-1.2234081156,0.0000000036,3.6030321185 C,0,-1.205864141,-0.0000000037,2.2204662511 H,0,-2.1449925511,-0.0000000079,1.6770778446 H,0,-2.1764480572,0.000000005,4.1175203519 C,0,0.0203045784,0.0000000169,5.7981578094 C,0,-1.0076219682,0.0000000201,6.6618524818 C,0,-0.7794575832,0.0000000281,8.12597226 C,0,-1.9992042858,0.0000000309,8.9673542737 C,0,-1.9191690461,0.0000000381,10.3075765809 C,0,-3.0097077058,0.0000000417,11.2746622859 C,0,-2.7028606356,0.0000000494,12.6411261455 C,0,-3.7026668289,0.0000000531,13.605728228 C,0,-5.0487230864,0.0000000493,13.2448258499 C,0,-5.3595943553,0.0000000416,11.8781943914 C,0,-4.3680443636,0.0000000379,10.914542596 H,0,-4.6500652539,0.000000032,9.8688622002 H,0,-6.3999688668,0.0000000386,11.5702106143 C,0,-6.1420675078,0.0000000533,14.280758535 H,0,-6.7838745945,-0.8795436563,14.17758693 H,0,-5.732990276,0.0000000592,15.2917571835 H,0,-6.7838745969,0.87954376,14.1775869207 H,0,-3.4307263217,0.000000059,14.6554790366 H,0,-1.6626777841,0.0000000524,12.9472346197 H,0,-0.9144054129,0.0000000417,10.7227267661 H,0,-2.9552561264,0.0000000269,8.4554097508 O,0,0.3469467829,0.0000000323,8.6104319363 H,0,-2.0368108758,0.0000000168,6.3199570168 H,0,1.0127331713,0.0000000207,6.2419878701 H,0,2.1128676959,0.0000000112,4.1688137916 H,0,2.1368491531,-0.0000000018,1.7104567165 H,0,-0.5163223598,0.8795436916,-0.3949328358 H,0,1.0152523782,-0.0000000145,-0.3984031343 H,0,-0.5163223574,-0.8795437248,-0.3949328265 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5062 calculate D2E/DX2 analytically ! ! R2 R(1,36) 1.0937 calculate D2E/DX2 analytically ! ! R3 R(1,37) 1.0906 calculate D2E/DX2 analytically ! ! R4 R(1,38) 1.0937 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3936 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4015 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3893 calculate D2E/DX2 analytically ! ! R8 R(3,35) 1.0844 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4005 calculate D2E/DX2 analytically ! ! R10 R(4,34) 1.0843 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4053 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.4576 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3827 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.083 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.085 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.3426 calculate D2E/DX2 analytically ! ! R17 R(10,33) 1.0872 calculate D2E/DX2 analytically ! ! R18 R(11,12) 1.4818 calculate D2E/DX2 analytically ! ! R19 R(11,32) 1.0845 calculate D2E/DX2 analytically ! ! R20 R(12,13) 1.4818 calculate D2E/DX2 analytically ! ! R21 R(12,31) 1.2262 calculate D2E/DX2 analytically ! ! R22 R(13,14) 1.3426 calculate D2E/DX2 analytically ! ! R23 R(13,30) 1.0845 calculate D2E/DX2 analytically ! ! R24 R(14,15) 1.4576 calculate D2E/DX2 analytically ! ! R25 R(14,29) 1.0872 calculate D2E/DX2 analytically ! ! R26 R(15,16) 1.4005 calculate D2E/DX2 analytically ! ! R27 R(15,20) 1.4053 calculate D2E/DX2 analytically ! ! R28 R(16,17) 1.3893 calculate D2E/DX2 analytically ! ! R29 R(16,28) 1.0843 calculate D2E/DX2 analytically ! ! R30 R(17,18) 1.3936 calculate D2E/DX2 analytically ! ! R31 R(17,27) 1.0844 calculate D2E/DX2 analytically ! ! R32 R(18,19) 1.4015 calculate D2E/DX2 analytically ! ! R33 R(18,23) 1.5062 calculate D2E/DX2 analytically ! ! R34 R(19,20) 1.3827 calculate D2E/DX2 analytically ! ! R35 R(19,22) 1.085 calculate D2E/DX2 analytically ! ! R36 R(20,21) 1.083 calculate D2E/DX2 analytically ! ! R37 R(23,24) 1.0937 calculate D2E/DX2 analytically ! ! R38 R(23,25) 1.0906 calculate D2E/DX2 analytically ! ! R39 R(23,26) 1.0937 calculate D2E/DX2 analytically ! ! A1 A(2,1,36) 111.1678 calculate D2E/DX2 analytically ! ! A2 A(2,1,37) 111.4259 calculate D2E/DX2 analytically ! ! A3 A(2,1,38) 111.1678 calculate D2E/DX2 analytically ! ! A4 A(36,1,37) 107.912 calculate D2E/DX2 analytically ! ! A5 A(36,1,38) 107.0658 calculate D2E/DX2 analytically ! ! A6 A(37,1,38) 107.912 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.5355 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 120.6403 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 117.8242 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.0176 calculate D2E/DX2 analytically ! ! A11 A(2,3,35) 119.5324 calculate D2E/DX2 analytically ! ! A12 A(4,3,35) 119.45 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 121.3172 calculate D2E/DX2 analytically ! ! A14 A(3,4,34) 119.6284 calculate D2E/DX2 analytically ! ! A15 A(5,4,34) 119.0544 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 117.5047 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 118.9104 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 123.585 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.9689 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 119.9422 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 119.0889 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 121.3674 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 119.3056 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 119.3271 calculate D2E/DX2 analytically ! ! A25 A(5,10,11) 128.149 calculate D2E/DX2 analytically ! ! A26 A(5,10,33) 115.984 calculate D2E/DX2 analytically ! ! A27 A(11,10,33) 115.8671 calculate D2E/DX2 analytically ! ! A28 A(10,11,12) 121.1804 calculate D2E/DX2 analytically ! ! A29 A(10,11,32) 121.5856 calculate D2E/DX2 analytically ! ! A30 A(12,11,32) 117.234 calculate D2E/DX2 analytically ! ! A31 A(11,12,13) 115.7404 calculate D2E/DX2 analytically ! ! A32 A(11,12,31) 122.1298 calculate D2E/DX2 analytically ! ! A33 A(13,12,31) 122.1298 calculate D2E/DX2 analytically ! ! A34 A(12,13,14) 121.1804 calculate D2E/DX2 analytically ! ! A35 A(12,13,30) 117.234 calculate D2E/DX2 analytically ! ! A36 A(14,13,30) 121.5856 calculate D2E/DX2 analytically ! ! A37 A(13,14,15) 128.149 calculate D2E/DX2 analytically ! ! A38 A(13,14,29) 115.8671 calculate D2E/DX2 analytically ! ! A39 A(15,14,29) 115.984 calculate D2E/DX2 analytically ! ! A40 A(14,15,16) 118.9104 calculate D2E/DX2 analytically ! ! A41 A(14,15,20) 123.585 calculate D2E/DX2 analytically ! ! A42 A(16,15,20) 117.5047 calculate D2E/DX2 analytically ! ! A43 A(15,16,17) 121.3172 calculate D2E/DX2 analytically ! ! A44 A(15,16,28) 119.0544 calculate D2E/DX2 analytically ! ! A45 A(17,16,28) 119.6284 calculate D2E/DX2 analytically ! ! A46 A(16,17,18) 121.0176 calculate D2E/DX2 analytically ! ! A47 A(16,17,27) 119.45 calculate D2E/DX2 analytically ! ! A48 A(18,17,27) 119.5324 calculate D2E/DX2 analytically ! ! A49 A(17,18,19) 117.8242 calculate D2E/DX2 analytically ! ! A50 A(17,18,23) 121.5355 calculate D2E/DX2 analytically ! ! A51 A(19,18,23) 120.6403 calculate D2E/DX2 analytically ! ! A52 A(18,19,20) 121.3674 calculate D2E/DX2 analytically ! ! A53 A(18,19,22) 119.3056 calculate D2E/DX2 analytically ! ! A54 A(20,19,22) 119.3271 calculate D2E/DX2 analytically ! ! A55 A(15,20,19) 120.9689 calculate D2E/DX2 analytically ! ! A56 A(15,20,21) 119.9422 calculate D2E/DX2 analytically ! ! A57 A(19,20,21) 119.0889 calculate D2E/DX2 analytically ! ! A58 A(18,23,24) 111.1678 calculate D2E/DX2 analytically ! ! A59 A(18,23,25) 111.4259 calculate D2E/DX2 analytically ! ! A60 A(18,23,26) 111.1678 calculate D2E/DX2 analytically ! ! A61 A(24,23,25) 107.912 calculate D2E/DX2 analytically ! ! A62 A(24,23,26) 107.0658 calculate D2E/DX2 analytically ! ! A63 A(25,23,26) 107.912 calculate D2E/DX2 analytically ! ! D1 D(36,1,2,3) -120.4144 calculate D2E/DX2 analytically ! ! D2 D(36,1,2,7) 59.5856 calculate D2E/DX2 analytically ! ! D3 D(37,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D4 D(37,1,2,7) 180.0 calculate D2E/DX2 analytically ! ! D5 D(38,1,2,3) 120.4144 calculate D2E/DX2 analytically ! ! D6 D(38,1,2,7) -59.5856 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,35) 0.0 calculate D2E/DX2 analytically ! ! D9 D(7,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,35) 180.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,6) 180.0 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,8) 0.0 calculate D2E/DX2 analytically ! ! D13 D(3,2,7,6) 0.0 calculate D2E/DX2 analytically ! ! D14 D(3,2,7,8) 180.0 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,34) 180.0 calculate D2E/DX2 analytically ! ! D17 D(35,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D18 D(35,3,4,34) 0.0 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,10) 180.0 calculate D2E/DX2 analytically ! ! D21 D(34,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D22 D(34,4,5,10) 0.0 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,9) 180.0 calculate D2E/DX2 analytically ! ! D25 D(10,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D26 D(10,5,6,9) 0.0 calculate D2E/DX2 analytically ! ! D27 D(4,5,10,11) 180.0 calculate D2E/DX2 analytically ! ! D28 D(4,5,10,33) 0.0 calculate D2E/DX2 analytically ! ! D29 D(6,5,10,11) 0.0 calculate D2E/DX2 analytically ! ! D30 D(6,5,10,33) 180.0 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,2) 0.0 calculate D2E/DX2 analytically ! ! D32 D(5,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D33 D(9,6,7,2) 180.0 calculate D2E/DX2 analytically ! ! D34 D(9,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D35 D(5,10,11,12) 180.0 calculate D2E/DX2 analytically ! ! D36 D(5,10,11,32) 0.0 calculate D2E/DX2 analytically ! ! D37 D(33,10,11,12) 0.0 calculate D2E/DX2 analytically ! ! D38 D(33,10,11,32) 180.0 calculate D2E/DX2 analytically ! ! D39 D(10,11,12,13) 180.0 calculate D2E/DX2 analytically ! ! D40 D(10,11,12,31) 0.0 calculate D2E/DX2 analytically ! ! D41 D(32,11,12,13) 0.0 calculate D2E/DX2 analytically ! ! D42 D(32,11,12,31) 180.0 calculate D2E/DX2 analytically ! ! D43 D(11,12,13,14) 180.0 calculate D2E/DX2 analytically ! ! D44 D(11,12,13,30) 0.0 calculate D2E/DX2 analytically ! ! D45 D(31,12,13,14) 0.0 calculate D2E/DX2 analytically ! ! D46 D(31,12,13,30) 180.0 calculate D2E/DX2 analytically ! ! D47 D(12,13,14,15) 180.0 calculate D2E/DX2 analytically ! ! D48 D(12,13,14,29) 0.0 calculate D2E/DX2 analytically ! ! D49 D(30,13,14,15) 0.0 calculate D2E/DX2 analytically ! ! D50 D(30,13,14,29) 180.0 calculate D2E/DX2 analytically ! ! D51 D(13,14,15,16) 180.0 calculate D2E/DX2 analytically ! ! D52 D(13,14,15,20) 0.0 calculate D2E/DX2 analytically ! ! D53 D(29,14,15,16) 0.0 calculate D2E/DX2 analytically ! ! D54 D(29,14,15,20) 180.0 calculate D2E/DX2 analytically ! ! D55 D(14,15,16,17) 180.0 calculate D2E/DX2 analytically ! ! D56 D(14,15,16,28) 0.0 calculate D2E/DX2 analytically ! ! D57 D(20,15,16,17) 0.0 calculate D2E/DX2 analytically ! ! D58 D(20,15,16,28) 180.0 calculate D2E/DX2 analytically ! ! D59 D(14,15,20,19) 180.0 calculate D2E/DX2 analytically ! ! D60 D(14,15,20,21) 0.0 calculate D2E/DX2 analytically ! ! D61 D(16,15,20,19) 0.0 calculate D2E/DX2 analytically ! ! D62 D(16,15,20,21) 180.0 calculate D2E/DX2 analytically ! ! D63 D(15,16,17,18) 0.0 calculate D2E/DX2 analytically ! ! D64 D(15,16,17,27) 180.0 calculate D2E/DX2 analytically ! ! D65 D(28,16,17,18) 180.0 calculate D2E/DX2 analytically ! ! D66 D(28,16,17,27) 0.0 calculate D2E/DX2 analytically ! ! D67 D(16,17,18,19) 0.0 calculate D2E/DX2 analytically ! ! D68 D(16,17,18,23) 180.0 calculate D2E/DX2 analytically ! ! D69 D(27,17,18,19) 180.0 calculate D2E/DX2 analytically ! ! D70 D(27,17,18,23) 0.0 calculate D2E/DX2 analytically ! ! D71 D(17,18,19,20) 0.0 calculate D2E/DX2 analytically ! ! D72 D(17,18,19,22) 180.0 calculate D2E/DX2 analytically ! ! D73 D(23,18,19,20) 180.0 calculate D2E/DX2 analytically ! ! D74 D(23,18,19,22) 0.0 calculate D2E/DX2 analytically ! ! D75 D(17,18,23,24) -120.4144 calculate D2E/DX2 analytically ! ! D76 D(17,18,23,25) 0.0 calculate D2E/DX2 analytically ! ! D77 D(17,18,23,26) 120.4144 calculate D2E/DX2 analytically ! ! D78 D(19,18,23,24) 59.5856 calculate D2E/DX2 analytically ! ! D79 D(19,18,23,25) 180.0 calculate D2E/DX2 analytically ! ! D80 D(19,18,23,26) -59.5856 calculate D2E/DX2 analytically ! ! D81 D(18,19,20,15) 0.0 calculate D2E/DX2 analytically ! ! D82 D(18,19,20,21) 180.0 calculate D2E/DX2 analytically ! ! D83 D(22,19,20,15) 180.0 calculate D2E/DX2 analytically ! ! D84 D(22,19,20,21) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 -0.000000 2 6 0 0.000000 -0.000000 1.506173 3 6 0 1.187788 -0.000000 2.235062 4 6 0 1.175232 0.000000 3.624275 5 6 0 -0.027742 0.000000 4.341373 6 6 0 -1.223408 0.000000 3.603032 7 6 0 -1.205864 -0.000000 2.220466 8 1 0 -2.144993 -0.000000 1.677078 9 1 0 -2.176448 0.000000 4.117520 10 6 0 0.020305 0.000000 5.798158 11 6 0 -1.007622 0.000000 6.661852 12 6 0 -0.779458 0.000000 8.125972 13 6 0 -1.999204 0.000000 8.967354 14 6 0 -1.919169 0.000000 10.307577 15 6 0 -3.009708 0.000000 11.274662 16 6 0 -2.702861 0.000000 12.641126 17 6 0 -3.702667 0.000000 13.605728 18 6 0 -5.048723 0.000000 13.244826 19 6 0 -5.359594 0.000000 11.878194 20 6 0 -4.368044 0.000000 10.914543 21 1 0 -4.650065 0.000000 9.868862 22 1 0 -6.399969 0.000000 11.570211 23 6 0 -6.142068 0.000000 14.280759 24 1 0 -6.783875 -0.879544 14.177587 25 1 0 -5.732990 0.000000 15.291757 26 1 0 -6.783875 0.879544 14.177587 27 1 0 -3.430726 0.000000 14.655479 28 1 0 -1.662678 0.000000 12.947235 29 1 0 -0.914405 0.000000 10.722727 30 1 0 -2.955256 0.000000 8.455410 31 8 0 0.346947 0.000000 8.610432 32 1 0 -2.036811 0.000000 6.319957 33 1 0 1.012733 0.000000 6.241988 34 1 0 2.112868 0.000000 4.168814 35 1 0 2.136849 -0.000000 1.710457 36 1 0 -0.516322 0.879544 -0.394933 37 1 0 1.015252 -0.000000 -0.398403 38 1 0 -0.516322 -0.879544 -0.394933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506173 0.000000 3 C 2.531075 1.393599 0.000000 4 C 3.810058 2.422297 1.389269 0.000000 5 C 4.341462 2.835336 2.431884 1.400492 0.000000 6 C 3.805071 2.427662 2.772221 2.398735 1.405263 7 C 2.526772 1.401543 2.393696 2.764109 2.426153 8 H 2.722790 2.151790 3.379167 3.849087 3.403119 9 H 4.657349 3.399420 3.855092 3.387780 2.160335 10 C 5.798193 4.292032 3.749489 2.461631 1.457577 11 C 6.737624 5.253221 4.941285 3.740552 2.518886 12 C 8.163270 6.665530 6.210707 4.907759 3.858531 13 C 9.187506 7.724379 7.448535 6.214946 5.028555 14 C 10.484720 9.008213 8.649779 7.364906 6.258840 15 C 11.669462 10.221630 9.966611 8.720215 7.547358 16 C 12.926853 11.458299 11.109605 9.815458 8.720215 17 C 14.100553 12.653417 12.377746 11.109605 9.966611 18 C 14.174449 12.778324 12.653417 11.458299 10.221630 19 C 13.031376 11.674933 11.655823 10.527637 9.232135 20 C 11.756150 10.372908 10.305370 9.158380 7.876851 21 H 10.909516 9.568577 9.610173 8.539846 7.205484 22 H 13.222306 11.926628 12.029923 10.978232 9.636460 23 C 15.545580 14.174449 14.100553 12.926853 11.669462 24 H 15.741618 14.399975 14.385580 13.247391 11.965367 25 H 16.331106 14.930154 14.777498 13.559266 12.347500 26 H 15.741618 14.399975 14.385580 13.247391 11.965367 27 H 15.051676 13.589486 13.251318 11.954176 10.860989 28 H 13.053558 11.561245 11.084936 9.745323 8.759787 29 H 10.761645 9.261803 8.744122 7.399636 6.442658 30 H 8.956980 7.551518 7.473790 6.356162 5.049320 31 O 8.617419 7.112725 6.430580 5.054485 4.285470 32 H 6.640064 5.226960 5.204268 4.193319 2.819778 33 H 6.323610 4.842888 4.010748 2.622752 2.166777 34 H 4.673673 3.399097 2.143635 1.084289 2.147554 35 H 2.737113 2.146592 1.084402 2.141823 3.406931 36 H 1.093690 2.157404 3.254913 4.448481 4.841994 37 H 1.090625 2.158275 2.639111 4.025858 4.853176 38 H 1.093690 2.157404 3.254913 4.448481 4.841994 6 7 8 9 10 6 C 0.000000 7 C 1.382677 0.000000 8 H 2.135092 1.085004 0.000000 9 H 1.083044 2.130926 2.440645 0.000000 10 C 2.522974 3.781979 4.655299 2.765911 0.000000 11 C 3.066422 4.445808 5.112885 2.799961 1.342610 12 C 4.544676 5.920880 6.591883 4.244911 2.461369 13 C 5.420130 6.793371 7.291734 4.853072 3.757955 14 C 6.740549 8.118507 8.633453 6.195401 4.908810 15 C 7.876851 9.232135 9.636460 7.205484 6.258840 16 C 9.158380 10.527637 10.978232 8.539846 7.364906 17 C 10.305370 11.655823 12.029923 9.610173 8.649779 18 C 10.372908 11.674933 11.926628 9.568577 9.008213 19 C 9.251289 10.513096 10.695627 8.388116 8.118507 20 C 7.959078 9.251289 9.501195 7.141611 6.740549 21 H 7.141611 8.388116 8.566255 6.260728 6.195401 22 H 9.501195 10.695627 10.769350 8.566255 8.633453 23 C 11.756150 13.031376 13.222306 10.909516 10.484720 24 H 11.979716 13.223484 13.362468 11.099861 10.829833 25 H 12.528473 13.833059 14.079532 11.726575 11.100848 26 H 11.979716 13.223484 13.362468 11.099861 10.829833 27 H 11.270707 12.632480 13.041933 10.612341 9.505880 28 H 9.354522 10.736491 11.280473 8.844649 7.344503 29 H 7.126397 8.507255 9.128971 6.724694 5.012491 30 H 5.152171 6.475716 6.826588 4.407247 3.989355 31 O 5.247863 6.575932 7.367575 5.153036 2.831180 32 H 2.836072 4.182858 4.644139 2.206859 2.122263 33 H 3.458962 4.592909 5.550643 3.832002 1.087152 34 H 3.383910 3.848381 4.933368 4.289622 2.652090 35 H 3.856575 3.381396 4.281972 4.939483 4.603158 36 H 4.154190 2.844183 2.778379 4.887929 6.278211 37 H 4.585094 3.433924 3.780842 5.529965 6.275929 38 H 4.154190 2.844183 2.778379 4.887929 6.278211 11 12 13 14 15 11 C 0.000000 12 C 1.481791 0.000000 13 C 2.509696 1.481791 0.000000 14 C 3.757955 2.461369 1.342610 0.000000 15 C 5.028555 3.858531 2.518886 1.457577 0.000000 16 C 6.214946 4.907759 3.740552 2.461631 1.400492 17 C 7.448535 6.210707 4.941285 3.749489 2.431884 18 C 7.724379 6.665530 5.253221 4.292032 2.835336 19 C 6.793371 5.920880 4.445808 3.781979 2.426153 20 C 5.420130 4.544676 3.066422 2.522974 1.405263 21 H 4.853072 4.244911 2.799961 2.765911 2.160335 22 H 7.291734 6.591883 5.112885 4.655299 3.403119 23 C 9.187506 8.163270 6.737624 5.798193 4.341462 24 H 9.519714 8.570219 7.128337 6.278211 4.841994 25 H 9.838921 8.711255 7.344333 6.275929 4.853176 26 H 9.519714 8.570219 7.128337 6.278211 4.841994 27 H 8.352814 7.047247 5.865494 4.603158 3.406931 28 H 6.319425 4.901495 3.994083 2.652090 2.147554 29 H 4.061944 2.600259 2.063522 1.087152 2.166777 30 H 2.647664 2.200597 1.084492 2.122263 2.819778 31 O 2.373145 1.226168 2.373145 2.831180 4.285470 32 H 1.084492 2.200597 2.647664 3.989355 5.049320 33 H 2.063522 2.600259 4.061944 5.012491 6.442658 34 H 3.994083 4.901495 6.319425 7.344503 8.759787 35 H 5.865494 7.047247 8.352814 9.505880 10.860989 36 H 7.128337 8.570219 9.519714 10.829833 11.965367 37 H 7.344333 8.711255 9.838921 11.100848 12.347500 38 H 7.128337 8.570219 9.519714 10.829833 11.965367 16 17 18 19 20 16 C 0.000000 17 C 1.389269 0.000000 18 C 2.422297 1.393599 0.000000 19 C 2.764109 2.393696 1.401543 0.000000 20 C 2.398735 2.772221 2.427662 1.382677 0.000000 21 H 3.387780 3.855092 3.399420 2.130926 1.083044 22 H 3.849087 3.379167 2.151790 1.085004 2.135092 23 C 3.810058 2.531075 1.506173 2.526772 3.805071 24 H 4.448481 3.254913 2.157404 2.844183 4.154190 25 H 4.025858 2.639111 2.158275 3.433924 4.585094 26 H 4.448481 3.254913 2.157404 2.844183 4.154190 27 H 2.141823 1.084402 2.146592 3.381396 3.856575 28 H 1.084289 2.143635 3.399097 3.848381 3.383910 29 H 2.622752 4.010748 4.842888 4.592909 3.458962 30 H 4.193319 5.204268 5.226960 4.182858 2.836072 31 O 5.054485 6.430580 7.112725 6.575932 5.247863 32 H 6.356162 7.473790 7.551518 6.475716 5.152171 33 H 7.399636 8.744122 9.261803 8.507255 7.126397 34 H 9.745323 11.084936 11.561245 10.736491 9.354522 35 H 11.954176 13.251318 13.589486 12.632480 11.270707 36 H 13.247391 14.385580 14.399975 13.223484 11.979716 37 H 13.559266 14.777498 14.930154 13.833059 12.528473 38 H 13.247391 14.385580 14.399975 13.223484 11.979716 21 22 23 24 25 21 H 0.000000 22 H 2.440645 0.000000 23 C 4.657349 2.722790 0.000000 24 H 4.887929 2.778379 1.093690 0.000000 25 H 5.529965 3.780842 1.090625 1.766163 0.000000 26 H 4.887929 2.778379 1.093690 1.759087 1.766163 27 H 4.939483 4.281972 2.737113 3.499369 2.388571 28 H 4.289622 4.933368 4.673673 5.339852 4.697258 29 H 3.832002 5.550643 6.323610 6.867338 6.640391 30 H 2.206859 4.644139 6.640064 6.940838 7.379123 31 O 5.153036 7.367575 8.617419 9.089303 9.033590 32 H 4.407247 6.826588 8.956980 9.222286 9.703347 33 H 6.724694 9.128971 10.761645 11.159499 11.287299 34 H 8.844649 11.280473 13.053558 13.420177 13.611663 35 H 10.612341 13.041933 15.051676 15.355203 15.696691 36 H 11.099861 13.362468 15.741618 15.960418 16.554741 37 H 11.726575 14.079532 16.331106 16.554741 17.079810 38 H 11.099861 13.362468 15.741618 15.863182 16.554741 26 27 28 29 30 26 H 0.000000 27 H 3.499369 0.000000 28 H 5.339852 2.458474 0.000000 29 H 6.867338 4.668877 2.346987 0.000000 30 H 6.940838 6.218274 4.674104 3.050541 0.000000 31 O 9.089303 7.128352 4.779796 2.460244 3.305840 32 H 9.222286 8.451268 6.637830 4.543586 2.324586 33 H 11.159499 9.514787 7.219291 4.877590 4.543586 34 H 13.420177 11.861770 9.555910 7.219291 6.637830 35 H 15.355203 14.091540 11.861770 9.514787 8.451268 36 H 15.863182 15.355203 13.420177 11.159499 9.222286 37 H 16.554741 15.696691 13.611663 11.287299 9.703347 38 H 15.960418 15.355203 13.420177 11.159499 9.222286 31 32 33 34 35 31 O 0.000000 32 H 3.305840 0.000000 33 H 2.460244 3.050541 0.000000 34 H 4.779796 4.674104 2.346987 0.000000 35 H 7.128352 6.218274 4.668877 2.458474 0.000000 36 H 9.089303 6.940838 6.867338 5.339852 3.499369 37 H 9.033590 7.379123 6.640391 4.697258 2.388571 38 H 9.089303 6.940838 6.867338 5.339852 3.499369 36 37 38 36 H 0.000000 37 H 1.766163 0.000000 38 H 1.759087 1.766163 0.000000 Stoichiometry C19H18O Framework group C2V[C2(CO),SGV(C18H14),X(H4)] Deg. of freedom 36 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -7.772790 -1.365503 2 6 0 -0.000000 -6.389162 -0.770413 3 6 0 -0.000000 -6.188873 0.608718 4 6 0 -0.000000 -4.907729 1.146063 5 6 0 -0.000000 -3.773679 0.324291 6 6 0 -0.000000 -3.979539 -1.065812 7 6 0 -0.000000 -5.256548 -1.595948 8 1 0 -0.000000 -5.384675 -2.673360 9 1 0 -0.000000 -3.130364 -1.738036 10 6 0 -0.000000 -2.454405 0.944005 11 6 0 -0.000000 -1.254848 0.340959 12 6 0 0.000000 -0.000000 1.129034 13 6 0 0.000000 1.254848 0.340959 14 6 0 0.000000 2.454405 0.944005 15 6 0 0.000000 3.773679 0.324291 16 6 0 0.000000 4.907729 1.146063 17 6 0 0.000000 6.188873 0.608718 18 6 0 0.000000 6.389162 -0.770413 19 6 0 0.000000 5.256548 -1.595948 20 6 0 0.000000 3.979539 -1.065812 21 1 0 0.000000 3.130364 -1.738036 22 1 0 0.000000 5.384675 -2.673360 23 6 0 0.000000 7.772790 -1.365503 24 1 0 -0.879544 7.931591 -1.995855 25 1 0 0.000000 8.539905 -0.590263 26 1 0 0.879544 7.931591 -1.995855 27 1 0 0.000000 7.045770 1.273290 28 1 0 0.000000 4.777955 2.222558 29 1 0 0.000000 2.438795 2.031045 30 1 0 0.000000 1.162293 -0.739576 31 8 0 0.000000 -0.000000 2.355202 32 1 0 -0.000000 -1.162293 -0.739576 33 1 0 -0.000000 -2.438795 2.031045 34 1 0 -0.000000 -4.777955 2.222558 35 1 0 -0.000000 -7.045770 1.273290 36 1 0 0.879544 -7.931591 -1.995855 37 1 0 -0.000000 -8.539905 -0.590263 38 1 0 -0.879544 -7.931591 -1.995855 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3254952 0.0823481 0.0776056 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 260 symmetry adapted cartesian basis functions of A1 symmetry. There are 89 symmetry adapted cartesian basis functions of A2 symmetry. There are 97 symmetry adapted cartesian basis functions of B1 symmetry. There are 242 symmetry adapted cartesian basis functions of B2 symmetry. There are 238 symmetry adapted basis functions of A1 symmetry. There are 89 symmetry adapted basis functions of A2 symmetry. There are 97 symmetry adapted basis functions of B1 symmetry. There are 224 symmetry adapted basis functions of B2 symmetry. 648 basis functions, 984 primitive gaussians, 688 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1251.7832128133 Hartrees. NAtoms= 38 NActive= 38 NUniq= 19 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= 648 RedAO= T EigKep= 1.12D-06 NBF= 238 89 97 224 NBsUse= 642 1.00D-06 EigRej= 9.32D-07 NBFU= 235 89 97 221 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262046/Gau-190998.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) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A2) (B1) (B2) (B1) (A2) Virtual (B1) (A2) (B1) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (B1) (B2) (A1) (A1) (A2) (A1) (B2) (B1) (A2) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (A2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (B2) (A1) (A2) (B2) (A1) (B1) (B1) (A1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B1) (A2) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (B1) (B1) (A2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (B2) (B1) (B1) (A1) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (A2) (B1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (B1) (B2) (A2) (A1) (A2) (B1) (B2) (A1) (A2) (A1) (B2) (B2) (B2) (B1) (A1) (A1) (B1) (B2) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (B2) (B1) (A1) (B1) (A2) (A1) (B1) (A2) (B2) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A2) (B1) (A2) (B1) (A2) (B1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (B2) (A2) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (A2) (A2) (B1) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (A1) (B2) (A2) (B1) (B2) (A2) (A1) (A1) (A2) (B2) (B1) (A1) (B1) (B2) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (A2) (B1) (A2) (B1) (A2) (B2) (B1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (A1) (A1) (A1) (B2) (B1) (B2) (A2) (B2) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (B1) (A2) (B2) (B2) (A1) (A2) (B1) (B2) (B1) (A2) (A1) (A1) (B1) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (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) = -810.311102555 A.U. after 1 cycles NFock= 1 Conv=0.62D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 642 NBasis= 648 NAE= 70 NBE= 70 NFC= 0 NFV= 0 NROrb= 642 NOA= 70 NOB= 70 NVA= 572 NVB= 572 **** Warning!!: The largest alpha MO coefficient is 0.12726111D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 39 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=11111111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 60. 60 vectors produced by pass 0 Test12= 6.67D-14 1.67D-09 XBig12= 8.06D+02 2.32D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.67D-14 1.67D-09 XBig12= 1.50D+02 2.28D+00. 60 vectors produced by pass 2 Test12= 6.67D-14 1.67D-09 XBig12= 8.03D+00 3.24D-01. 60 vectors produced by pass 3 Test12= 6.67D-14 1.67D-09 XBig12= 1.68D-01 4.82D-02. 60 vectors produced by pass 4 Test12= 6.67D-14 1.67D-09 XBig12= 1.69D-03 4.02D-03. 60 vectors produced by pass 5 Test12= 6.67D-14 1.67D-09 XBig12= 8.57D-06 2.16D-04. 52 vectors produced by pass 6 Test12= 6.67D-14 1.67D-09 XBig12= 2.64D-08 1.23D-05. 5 vectors produced by pass 7 Test12= 6.67D-14 1.67D-09 XBig12= 6.36D-11 5.74D-07. 3 vectors produced by pass 8 Test12= 6.67D-14 1.67D-09 XBig12= 1.44D-13 2.63D-08. 1 vectors produced by pass 9 Test12= 6.67D-14 1.67D-09 XBig12= 4.69D-16 2.00D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 421 with 60 vectors. Isotropic polarizability for W= 0.000000 293.87 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) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A2) (B1) (B2) (B1) (A2) Virtual (B1) (A2) (B1) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (B1) (B2) (A1) (A1) (A2) (A1) (B2) (B1) (A2) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (A2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (B2) (A1) (A2) (B2) (A1) (B1) (B1) (A1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B1) (A2) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (B1) (B1) (A2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (B2) (B1) (B1) (A1) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (A2) (B1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (B1) (B2) (A2) (A1) (A2) (B1) (B2) (A1) (A2) (A1) (B2) (B2) (B2) (B1) (A1) (A1) (B1) (B2) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (B2) (B1) (A1) (B1) (A2) (A1) (B1) (A2) (B2) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A2) (B1) (A2) (B1) (A2) (B1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (B2) (A2) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (A2) (A2) (B1) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (A1) (B2) (A2) (B1) (B2) (A2) (A1) (A1) (A2) (B2) (B1) (A1) (B1) (B2) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (A2) (B1) (A2) (B1) (A2) (B2) (B1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (A1) (A1) (A1) (B2) (B1) (B2) (A2) (B2) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (B1) (A2) (B2) (B2) (A1) (A2) (B1) (B2) (B1) (A2) (A1) (A1) (B1) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.09001 -10.24669 -10.19461 -10.19461 -10.19121 Alpha occ. eigenvalues -- -10.19121 -10.18950 -10.18950 -10.18461 -10.18461 Alpha occ. eigenvalues -- -10.18367 -10.18367 -10.18114 -10.18114 -10.17993 Alpha occ. eigenvalues -- -10.17993 -10.17634 -10.17634 -10.17304 -10.17303 Alpha occ. eigenvalues -- -1.02289 -0.87621 -0.87619 -0.81626 -0.81270 Alpha occ. eigenvalues -- -0.77453 -0.76199 -0.75931 -0.75894 -0.71263 Alpha occ. eigenvalues -- -0.69684 -0.65159 -0.62620 -0.62304 -0.60940 Alpha occ. eigenvalues -- -0.58887 -0.56360 -0.52579 -0.51887 -0.51726 Alpha occ. eigenvalues -- -0.48409 -0.47757 -0.46891 -0.46749 -0.45766 Alpha occ. eigenvalues -- -0.43864 -0.43296 -0.43292 -0.43245 -0.43219 Alpha occ. eigenvalues -- -0.42450 -0.41291 -0.40075 -0.39756 -0.39684 Alpha occ. eigenvalues -- -0.38035 -0.37912 -0.37445 -0.37439 -0.36170 Alpha occ. eigenvalues -- -0.35688 -0.34723 -0.34718 -0.30694 -0.29880 Alpha occ. eigenvalues -- -0.26746 -0.26746 -0.24812 -0.23689 -0.23057 Alpha virt. eigenvalues -- -0.09287 -0.04644 -0.02476 -0.02442 -0.00171 Alpha virt. eigenvalues -- 0.00086 0.00156 0.00716 0.01787 0.01885 Alpha virt. eigenvalues -- 0.02150 0.03112 0.03376 0.03716 0.04492 Alpha virt. eigenvalues -- 0.04787 0.05001 0.05068 0.05088 0.05691 Alpha virt. eigenvalues -- 0.05792 0.06425 0.06853 0.06988 0.07366 Alpha virt. eigenvalues -- 0.07612 0.08192 0.08279 0.08993 0.09375 Alpha virt. eigenvalues -- 0.09754 0.09854 0.10485 0.11599 0.11629 Alpha virt. eigenvalues -- 0.11954 0.12267 0.12656 0.13071 0.13332 Alpha virt. eigenvalues -- 0.13713 0.13791 0.14197 0.14229 0.14566 Alpha virt. eigenvalues -- 0.15004 0.15124 0.15566 0.15596 0.15729 Alpha virt. eigenvalues -- 0.15886 0.16247 0.17114 0.17345 0.17670 Alpha virt. eigenvalues -- 0.18026 0.18307 0.18416 0.18875 0.19211 Alpha virt. eigenvalues -- 0.19579 0.19729 0.19895 0.20261 0.20379 Alpha virt. eigenvalues -- 0.20701 0.20878 0.21014 0.21186 0.21799 Alpha virt. eigenvalues -- 0.22054 0.22064 0.22429 0.22516 0.23166 Alpha virt. eigenvalues -- 0.23441 0.23718 0.23823 0.24330 0.24687 Alpha virt. eigenvalues -- 0.24974 0.25116 0.25163 0.25465 0.26027 Alpha virt. eigenvalues -- 0.26257 0.26559 0.27285 0.28046 0.28399 Alpha virt. eigenvalues -- 0.29361 0.29617 0.30237 0.30410 0.30843 Alpha virt. eigenvalues -- 0.30923 0.31819 0.31887 0.32381 0.32413 Alpha virt. eigenvalues -- 0.32682 0.34181 0.34445 0.35378 0.36167 Alpha virt. eigenvalues -- 0.37239 0.37838 0.37889 0.38903 0.39889 Alpha virt. eigenvalues -- 0.40200 0.40511 0.41302 0.42908 0.43433 Alpha virt. eigenvalues -- 0.43450 0.44198 0.45211 0.46519 0.46707 Alpha virt. eigenvalues -- 0.47593 0.47755 0.48056 0.48454 0.49105 Alpha virt. eigenvalues -- 0.49840 0.50523 0.50704 0.51226 0.51325 Alpha virt. eigenvalues -- 0.51743 0.51784 0.52072 0.52156 0.53228 Alpha virt. eigenvalues -- 0.53381 0.53771 0.53888 0.54112 0.54844 Alpha virt. eigenvalues -- 0.54881 0.55020 0.55660 0.56053 0.56717 Alpha virt. eigenvalues -- 0.56841 0.57261 0.57775 0.58180 0.58324 Alpha virt. eigenvalues -- 0.58945 0.59610 0.59846 0.59862 0.60328 Alpha virt. eigenvalues -- 0.60880 0.61201 0.61569 0.62467 0.62523 Alpha virt. eigenvalues -- 0.63119 0.64707 0.64732 0.65286 0.65326 Alpha virt. eigenvalues -- 0.65878 0.66540 0.66654 0.67041 0.67339 Alpha virt. eigenvalues -- 0.68021 0.68117 0.68981 0.69131 0.69312 Alpha virt. eigenvalues -- 0.69668 0.69793 0.70434 0.70898 0.71759 Alpha virt. eigenvalues -- 0.73505 0.73772 0.73991 0.74022 0.74154 Alpha virt. eigenvalues -- 0.74267 0.75299 0.75337 0.76413 0.76437 Alpha virt. eigenvalues -- 0.77380 0.78004 0.78261 0.78856 0.80024 Alpha virt. eigenvalues -- 0.80858 0.81361 0.81557 0.81775 0.82044 Alpha virt. eigenvalues -- 0.82769 0.83207 0.83467 0.83594 0.83868 Alpha virt. eigenvalues -- 0.84159 0.84165 0.85555 0.86331 0.86565 Alpha virt. eigenvalues -- 0.87400 0.88250 0.89419 0.89823 0.91025 Alpha virt. eigenvalues -- 0.91202 0.91743 0.92571 0.93156 0.95530 Alpha virt. eigenvalues -- 0.95603 0.96465 0.98496 0.98863 0.99189 Alpha virt. eigenvalues -- 0.99684 0.99731 0.99942 1.02784 1.02898 Alpha virt. eigenvalues -- 1.03076 1.05216 1.05597 1.06976 1.08026 Alpha virt. eigenvalues -- 1.08168 1.09218 1.09994 1.11378 1.12326 Alpha virt. eigenvalues -- 1.13388 1.13533 1.13825 1.15119 1.15241 Alpha virt. eigenvalues -- 1.17111 1.17191 1.17221 1.18909 1.20846 Alpha virt. eigenvalues -- 1.20975 1.21103 1.22785 1.22797 1.23359 Alpha virt. eigenvalues -- 1.23848 1.24231 1.25032 1.25678 1.25719 Alpha virt. eigenvalues -- 1.26028 1.27180 1.27494 1.28528 1.29946 Alpha virt. eigenvalues -- 1.30412 1.31137 1.32852 1.33759 1.33880 Alpha virt. eigenvalues -- 1.34924 1.35229 1.35655 1.35863 1.36664 Alpha virt. eigenvalues -- 1.36975 1.38154 1.38562 1.39912 1.39922 Alpha virt. eigenvalues -- 1.40157 1.40902 1.42604 1.44206 1.45731 Alpha virt. eigenvalues -- 1.45748 1.45952 1.48879 1.49744 1.50540 Alpha virt. eigenvalues -- 1.52514 1.58172 1.58912 1.59747 1.60009 Alpha virt. eigenvalues -- 1.61675 1.61957 1.63033 1.64013 1.65279 Alpha virt. eigenvalues -- 1.65919 1.67650 1.69757 1.69772 1.71389 Alpha virt. eigenvalues -- 1.71925 1.71985 1.72258 1.72968 1.73820 Alpha virt. eigenvalues -- 1.76437 1.76865 1.77612 1.77636 1.80158 Alpha virt. eigenvalues -- 1.80513 1.80746 1.80849 1.82431 1.84823 Alpha virt. eigenvalues -- 1.85929 1.86097 1.87165 1.87802 1.88869 Alpha virt. eigenvalues -- 1.92830 1.94998 1.95835 1.97096 1.97757 Alpha virt. eigenvalues -- 1.99236 2.01273 2.01280 2.02316 2.06242 Alpha virt. eigenvalues -- 2.10022 2.13945 2.18371 2.18969 2.19094 Alpha virt. eigenvalues -- 2.19596 2.19762 2.21768 2.26010 2.26260 Alpha virt. eigenvalues -- 2.26831 2.26865 2.29981 2.30498 2.33802 Alpha virt. eigenvalues -- 2.33892 2.35515 2.35737 2.35906 2.37149 Alpha virt. eigenvalues -- 2.41808 2.43051 2.45742 2.48118 2.49138 Alpha virt. eigenvalues -- 2.51972 2.53730 2.54281 2.57189 2.60459 Alpha virt. eigenvalues -- 2.63151 2.63154 2.63513 2.63794 2.64912 Alpha virt. eigenvalues -- 2.64950 2.68314 2.71783 2.72430 2.73134 Alpha virt. eigenvalues -- 2.73222 2.73272 2.74109 2.74137 2.74609 Alpha virt. eigenvalues -- 2.76505 2.76772 2.77531 2.77727 2.78240 Alpha virt. eigenvalues -- 2.81263 2.82186 2.82578 2.84336 2.84556 Alpha virt. eigenvalues -- 2.85596 2.86579 2.87976 2.88018 2.88654 Alpha virt. eigenvalues -- 2.88874 2.89282 2.91711 2.93550 2.93663 Alpha virt. eigenvalues -- 2.96599 2.97310 2.97824 2.99213 2.99576 Alpha virt. eigenvalues -- 3.04943 3.08415 3.08647 3.08843 3.09815 Alpha virt. eigenvalues -- 3.10207 3.10474 3.11031 3.11693 3.11762 Alpha virt. eigenvalues -- 3.11975 3.12363 3.14651 3.15062 3.16938 Alpha virt. eigenvalues -- 3.18080 3.18087 3.20870 3.22468 3.24093 Alpha virt. eigenvalues -- 3.24793 3.26104 3.26146 3.26454 3.26848 Alpha virt. eigenvalues -- 3.27345 3.30936 3.31036 3.31205 3.31210 Alpha virt. eigenvalues -- 3.32797 3.33048 3.34179 3.36673 3.36984 Alpha virt. eigenvalues -- 3.37287 3.37292 3.38926 3.39761 3.41184 Alpha virt. eigenvalues -- 3.41215 3.42242 3.44794 3.45390 3.45724 Alpha virt. eigenvalues -- 3.45990 3.46849 3.47553 3.48621 3.48866 Alpha virt. eigenvalues -- 3.49532 3.50855 3.51590 3.53358 3.53875 Alpha virt. eigenvalues -- 3.54162 3.54688 3.55234 3.55324 3.56939 Alpha virt. eigenvalues -- 3.57582 3.58581 3.58882 3.59418 3.60682 Alpha virt. eigenvalues -- 3.60993 3.62770 3.62900 3.62904 3.63618 Alpha virt. eigenvalues -- 3.64071 3.64484 3.64944 3.65647 3.66037 Alpha virt. eigenvalues -- 3.66215 3.68876 3.69579 3.71063 3.72687 Alpha virt. eigenvalues -- 3.72821 3.72932 3.73686 3.75004 3.75090 Alpha virt. eigenvalues -- 3.79218 3.79437 3.79945 3.79965 3.81114 Alpha virt. eigenvalues -- 3.82952 3.83011 3.83803 3.84972 3.85843 Alpha virt. eigenvalues -- 3.86434 3.87487 3.89475 3.91770 3.93534 Alpha virt. eigenvalues -- 3.94381 3.96756 3.98549 4.00497 4.05515 Alpha virt. eigenvalues -- 4.06222 4.06551 4.09136 4.09182 4.12080 Alpha virt. eigenvalues -- 4.12455 4.14251 4.14386 4.15282 4.17009 Alpha virt. eigenvalues -- 4.20390 4.20654 4.20657 4.23592 4.26304 Alpha virt. eigenvalues -- 4.28521 4.32242 4.35021 4.35139 4.53899 Alpha virt. eigenvalues -- 4.55290 4.56720 4.63598 4.67117 4.67725 Alpha virt. eigenvalues -- 4.68318 4.80589 4.81274 4.81294 4.87043 Alpha virt. eigenvalues -- 5.08826 5.08943 5.20192 5.30431 5.30855 Alpha virt. eigenvalues -- 5.45333 6.08307 6.83232 6.91859 7.07374 Alpha virt. eigenvalues -- 7.27821 7.35159 23.66647 23.68365 23.85006 Alpha virt. eigenvalues -- 23.91413 23.95014 23.98308 24.01492 24.03125 Alpha virt. eigenvalues -- 24.04028 24.07468 24.07473 24.13395 24.13522 Alpha virt. eigenvalues -- 24.16279 24.16851 24.21660 24.21910 24.23023 Alpha virt. eigenvalues -- 24.26894 50.07040 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.234545 0.133412 0.102321 -0.035705 0.007597 -0.163718 2 C 0.133412 4.993570 0.002946 0.404341 -0.333150 0.318132 3 C 0.102321 0.002946 7.034773 -0.880507 0.293250 -0.765843 4 C -0.035705 0.404341 -0.880507 6.514157 0.171238 0.509187 5 C 0.007597 -0.333150 0.293250 0.171238 4.967956 0.165561 6 C -0.163718 0.318132 -0.765843 0.509187 0.165561 7.194992 7 C -0.005222 0.092420 0.569851 -0.871514 0.250991 -1.462577 8 H -0.004437 -0.040489 0.039655 -0.001589 0.022109 -0.026596 9 H 0.002620 0.023155 -0.006002 0.017713 -0.046860 0.411433 10 C -0.007896 -0.067628 0.075212 -0.396672 0.003191 0.377752 11 C -0.004831 0.008648 -0.243580 0.023659 -0.211508 0.170057 12 C 0.004969 0.015090 0.001235 0.065317 0.164121 -0.250075 13 C 0.000251 0.006781 -0.019260 0.100895 0.107142 -0.109019 14 C 0.000053 0.001620 0.004365 0.013392 0.064535 -0.016276 15 C -0.000010 -0.000451 0.000617 -0.001815 -0.020054 0.007916 16 C -0.000001 -0.000019 0.000034 -0.000435 -0.001815 0.000571 17 C -0.000000 0.000003 0.000002 0.000034 0.000617 -0.000301 18 C -0.000000 -0.000003 0.000003 -0.000019 -0.000451 0.000216 19 C -0.000000 0.000044 -0.000058 -0.000162 0.002335 -0.001543 20 C 0.000002 0.000216 -0.000301 0.000571 0.007916 -0.002130 21 H -0.000000 -0.000001 0.000001 0.000005 -0.000131 0.000015 22 H -0.000000 -0.000000 0.000000 0.000000 -0.000001 0.000000 23 C -0.000000 -0.000000 -0.000000 -0.000001 -0.000010 0.000002 24 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 25 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 26 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 27 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 28 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000006 0.000001 29 H -0.000000 -0.000002 -0.000002 -0.000108 -0.000124 -0.000088 30 H -0.000000 0.000050 -0.000125 -0.000603 0.001250 -0.000655 31 O 0.000006 0.000116 0.001544 0.020181 0.001566 -0.004285 32 H 0.000221 0.000351 0.005779 -0.003922 -0.016510 0.015345 33 H 0.000191 0.001281 0.021346 0.005150 -0.073405 0.004696 34 H 0.003251 0.021561 -0.052697 0.433496 -0.072913 0.011889 35 H -0.012926 -0.081636 0.366806 0.019794 0.028298 -0.009548 36 H 0.390957 -0.003782 0.012168 0.000438 0.000284 -0.003049 37 H 0.447539 -0.094016 -0.039291 0.028644 -0.001709 0.009519 38 H 0.390957 -0.003782 0.012168 0.000438 0.000284 -0.003049 7 8 9 10 11 12 1 C -0.005222 -0.004437 0.002620 -0.007896 -0.004831 0.004969 2 C 0.092420 -0.040489 0.023155 -0.067628 0.008648 0.015090 3 C 0.569851 0.039655 -0.006002 0.075212 -0.243580 0.001235 4 C -0.871514 -0.001589 0.017713 -0.396672 0.023659 0.065317 5 C 0.250991 0.022109 -0.046860 0.003191 -0.211508 0.164121 6 C -1.462577 -0.026596 0.411433 0.377752 0.170057 -0.250075 7 C 7.695244 0.341398 -0.070235 -0.089113 -0.145662 0.118801 8 H 0.341398 0.589922 -0.007075 0.005358 -0.003486 0.000253 9 H -0.070235 -0.007075 0.599514 -0.014409 0.003677 0.003425 10 C -0.089113 0.005358 -0.014409 6.385064 0.615898 -0.358670 11 C -0.145662 -0.003486 0.003677 0.615898 7.540988 -0.841400 12 C 0.118801 0.000253 0.003425 -0.358670 -0.841400 7.681182 13 C 0.026581 -0.000186 -0.001740 -0.705122 -0.866737 -0.841400 14 C -0.007866 0.000029 0.000570 0.066025 -0.705122 -0.358670 15 C 0.002335 -0.000001 -0.000131 0.064535 0.107142 0.164121 16 C -0.000162 0.000000 0.000005 0.013392 0.100895 0.065317 17 C -0.000058 0.000000 0.000001 0.004365 -0.019260 0.001235 18 C 0.000044 -0.000000 -0.000001 0.001620 0.006781 0.015090 19 C -0.000816 -0.000000 0.000008 -0.007866 0.026581 0.118801 20 C -0.001543 0.000000 0.000015 -0.016276 -0.109019 -0.250075 21 H 0.000008 -0.000000 0.000000 0.000570 -0.001740 0.003425 22 H -0.000000 -0.000000 -0.000000 0.000029 -0.000186 0.000253 23 C -0.000000 -0.000000 -0.000000 0.000053 0.000251 0.004969 24 H 0.000000 -0.000000 -0.000000 0.000000 -0.000001 -0.000002 25 H 0.000000 -0.000000 -0.000000 -0.000000 0.000001 0.000015 26 H 0.000000 -0.000000 -0.000000 0.000000 -0.000001 -0.000002 27 H 0.000000 -0.000000 -0.000000 -0.000005 0.000027 -0.000027 28 H 0.000000 -0.000000 0.000000 -0.000001 -0.000322 0.004247 29 H -0.000036 0.000000 -0.000000 0.004662 -0.001872 -0.003155 30 H -0.001628 0.000000 -0.000080 0.012495 0.019426 -0.022097 31 O 0.004461 0.000000 0.000054 -0.201582 0.151872 0.228972 32 H 0.024374 0.000053 0.002372 -0.001089 0.259255 -0.022097 33 H 0.003172 0.000027 -0.000294 0.411491 -0.066790 -0.003155 34 H -0.009632 0.000100 -0.000511 -0.006080 0.000037 0.004247 35 H 0.014222 -0.000445 0.000112 0.004117 0.001715 -0.000027 36 H -0.038323 0.001612 -0.000017 0.000074 -0.000126 -0.000002 37 H 0.016964 -0.000091 0.000024 0.000696 0.000240 0.000015 38 H -0.038323 0.001612 -0.000017 0.000074 -0.000126 -0.000002 13 14 15 16 17 18 1 C 0.000251 0.000053 -0.000010 -0.000001 -0.000000 -0.000000 2 C 0.006781 0.001620 -0.000451 -0.000019 0.000003 -0.000003 3 C -0.019260 0.004365 0.000617 0.000034 0.000002 0.000003 4 C 0.100895 0.013392 -0.001815 -0.000435 0.000034 -0.000019 5 C 0.107142 0.064535 -0.020054 -0.001815 0.000617 -0.000451 6 C -0.109019 -0.016276 0.007916 0.000571 -0.000301 0.000216 7 C 0.026581 -0.007866 0.002335 -0.000162 -0.000058 0.000044 8 H -0.000186 0.000029 -0.000001 0.000000 0.000000 -0.000000 9 H -0.001740 0.000570 -0.000131 0.000005 0.000001 -0.000001 10 C -0.705122 0.066025 0.064535 0.013392 0.004365 0.001620 11 C -0.866737 -0.705122 0.107142 0.100895 -0.019260 0.006781 12 C -0.841400 -0.358670 0.164121 0.065317 0.001235 0.015090 13 C 7.540988 0.615898 -0.211508 0.023659 -0.243580 0.008648 14 C 0.615898 6.385064 0.003191 -0.396672 0.075212 -0.067628 15 C -0.211508 0.003191 4.967956 0.171238 0.293250 -0.333150 16 C 0.023659 -0.396672 0.171238 6.514157 -0.880507 0.404341 17 C -0.243580 0.075212 0.293250 -0.880507 7.034773 0.002946 18 C 0.008648 -0.067628 -0.333150 0.404341 0.002946 4.993570 19 C -0.145662 -0.089113 0.250991 -0.871514 0.569851 0.092420 20 C 0.170057 0.377752 0.165561 0.509187 -0.765843 0.318132 21 H 0.003677 -0.014409 -0.046860 0.017713 -0.006002 0.023155 22 H -0.003486 0.005358 0.022109 -0.001589 0.039655 -0.040489 23 C -0.004831 -0.007896 0.007597 -0.035705 0.102321 0.133412 24 H -0.000126 0.000074 0.000284 0.000438 0.012168 -0.003782 25 H 0.000240 0.000696 -0.001709 0.028644 -0.039291 -0.094016 26 H -0.000126 0.000074 0.000284 0.000438 0.012168 -0.003782 27 H 0.001715 0.004117 0.028298 0.019794 0.366806 -0.081636 28 H 0.000037 -0.006080 -0.072913 0.433496 -0.052697 0.021561 29 H -0.066790 0.411491 -0.073405 0.005150 0.021346 0.001281 30 H 0.259255 -0.001089 -0.016510 -0.003922 0.005779 0.000351 31 O 0.151872 -0.201582 0.001566 0.020181 0.001544 0.000116 32 H 0.019426 0.012495 0.001250 -0.000603 -0.000125 0.000050 33 H -0.001872 0.004662 -0.000124 -0.000108 -0.000002 -0.000002 34 H -0.000322 -0.000001 -0.000006 -0.000000 -0.000000 -0.000000 35 H 0.000027 -0.000005 0.000000 -0.000000 -0.000000 0.000000 36 H -0.000001 0.000000 -0.000000 0.000000 0.000000 -0.000000 37 H 0.000001 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 38 H -0.000001 0.000000 -0.000000 0.000000 0.000000 -0.000000 19 20 21 22 23 24 1 C -0.000000 0.000002 -0.000000 -0.000000 -0.000000 0.000000 2 C 0.000044 0.000216 -0.000001 -0.000000 -0.000000 -0.000000 3 C -0.000058 -0.000301 0.000001 0.000000 -0.000000 0.000000 4 C -0.000162 0.000571 0.000005 0.000000 -0.000001 0.000000 5 C 0.002335 0.007916 -0.000131 -0.000001 -0.000010 -0.000000 6 C -0.001543 -0.002130 0.000015 0.000000 0.000002 0.000000 7 C -0.000816 -0.001543 0.000008 -0.000000 -0.000000 0.000000 8 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 9 H 0.000008 0.000015 0.000000 -0.000000 -0.000000 -0.000000 10 C -0.007866 -0.016276 0.000570 0.000029 0.000053 0.000000 11 C 0.026581 -0.109019 -0.001740 -0.000186 0.000251 -0.000001 12 C 0.118801 -0.250075 0.003425 0.000253 0.004969 -0.000002 13 C -0.145662 0.170057 0.003677 -0.003486 -0.004831 -0.000126 14 C -0.089113 0.377752 -0.014409 0.005358 -0.007896 0.000074 15 C 0.250991 0.165561 -0.046860 0.022109 0.007597 0.000284 16 C -0.871514 0.509187 0.017713 -0.001589 -0.035705 0.000438 17 C 0.569851 -0.765843 -0.006002 0.039655 0.102321 0.012168 18 C 0.092420 0.318132 0.023155 -0.040489 0.133412 -0.003782 19 C 7.695244 -1.462577 -0.070235 0.341398 -0.005222 -0.038323 20 C -1.462577 7.194992 0.411433 -0.026596 -0.163718 -0.003049 21 H -0.070235 0.411433 0.599514 -0.007075 0.002620 -0.000017 22 H 0.341398 -0.026596 -0.007075 0.589922 -0.004437 0.001612 23 C -0.005222 -0.163718 0.002620 -0.004437 5.234545 0.390957 24 H -0.038323 -0.003049 -0.000017 0.001612 0.390957 0.564623 25 H 0.016964 0.009519 0.000024 -0.000091 0.447539 -0.024713 26 H -0.038323 -0.003049 -0.000017 0.001612 0.390957 -0.038444 27 H 0.014222 -0.009548 0.000112 -0.000445 -0.012926 0.000064 28 H -0.009632 0.011889 -0.000511 0.000100 0.003251 0.000018 29 H 0.003172 0.004696 -0.000294 0.000027 0.000191 -0.000000 30 H 0.024374 0.015345 0.002372 0.000053 0.000221 0.000000 31 O 0.004461 -0.004285 0.000054 0.000000 0.000006 0.000000 32 H -0.001628 -0.000655 -0.000080 0.000000 -0.000000 0.000000 33 H -0.000036 -0.000088 -0.000000 0.000000 -0.000000 0.000000 34 H 0.000000 0.000001 0.000000 -0.000000 0.000000 0.000000 35 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 36 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 38 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 25 26 27 28 29 30 1 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 2 C -0.000000 -0.000000 0.000000 -0.000000 -0.000002 0.000050 3 C -0.000000 0.000000 -0.000000 -0.000000 -0.000002 -0.000125 4 C -0.000000 0.000000 -0.000000 -0.000000 -0.000108 -0.000603 5 C -0.000000 -0.000000 0.000000 -0.000006 -0.000124 0.001250 6 C 0.000000 0.000000 0.000000 0.000001 -0.000088 -0.000655 7 C 0.000000 0.000000 0.000000 0.000000 -0.000036 -0.001628 8 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 9 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000080 10 C -0.000000 0.000000 -0.000005 -0.000001 0.004662 0.012495 11 C 0.000001 -0.000001 0.000027 -0.000322 -0.001872 0.019426 12 C 0.000015 -0.000002 -0.000027 0.004247 -0.003155 -0.022097 13 C 0.000240 -0.000126 0.001715 0.000037 -0.066790 0.259255 14 C 0.000696 0.000074 0.004117 -0.006080 0.411491 -0.001089 15 C -0.001709 0.000284 0.028298 -0.072913 -0.073405 -0.016510 16 C 0.028644 0.000438 0.019794 0.433496 0.005150 -0.003922 17 C -0.039291 0.012168 0.366806 -0.052697 0.021346 0.005779 18 C -0.094016 -0.003782 -0.081636 0.021561 0.001281 0.000351 19 C 0.016964 -0.038323 0.014222 -0.009632 0.003172 0.024374 20 C 0.009519 -0.003049 -0.009548 0.011889 0.004696 0.015345 21 H 0.000024 -0.000017 0.000112 -0.000511 -0.000294 0.002372 22 H -0.000091 0.001612 -0.000445 0.000100 0.000027 0.000053 23 C 0.447539 0.390957 -0.012926 0.003251 0.000191 0.000221 24 H -0.024713 -0.038444 0.000064 0.000018 -0.000000 0.000000 25 H 0.556744 -0.024713 0.005637 -0.000065 0.000000 0.000000 26 H -0.024713 0.564623 0.000064 0.000018 -0.000000 0.000000 27 H 0.005637 0.000064 0.588346 -0.006311 -0.000056 -0.000000 28 H -0.000065 0.000018 -0.006311 0.573989 0.007364 0.000080 29 H 0.000000 -0.000000 -0.000056 0.007364 0.537666 0.009268 30 H 0.000000 0.000000 -0.000000 0.000080 0.009268 0.617949 31 O -0.000000 0.000000 0.000002 -0.000267 0.011068 0.004025 32 H -0.000000 0.000000 -0.000000 0.000000 -0.000033 0.003116 33 H -0.000000 0.000000 -0.000000 0.000000 -0.000017 -0.000033 34 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 35 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 36 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 32 33 34 35 36 1 C 0.000006 0.000221 0.000191 0.003251 -0.012926 0.390957 2 C 0.000116 0.000351 0.001281 0.021561 -0.081636 -0.003782 3 C 0.001544 0.005779 0.021346 -0.052697 0.366806 0.012168 4 C 0.020181 -0.003922 0.005150 0.433496 0.019794 0.000438 5 C 0.001566 -0.016510 -0.073405 -0.072913 0.028298 0.000284 6 C -0.004285 0.015345 0.004696 0.011889 -0.009548 -0.003049 7 C 0.004461 0.024374 0.003172 -0.009632 0.014222 -0.038323 8 H 0.000000 0.000053 0.000027 0.000100 -0.000445 0.001612 9 H 0.000054 0.002372 -0.000294 -0.000511 0.000112 -0.000017 10 C -0.201582 -0.001089 0.411491 -0.006080 0.004117 0.000074 11 C 0.151872 0.259255 -0.066790 0.000037 0.001715 -0.000126 12 C 0.228972 -0.022097 -0.003155 0.004247 -0.000027 -0.000002 13 C 0.151872 0.019426 -0.001872 -0.000322 0.000027 -0.000001 14 C -0.201582 0.012495 0.004662 -0.000001 -0.000005 0.000000 15 C 0.001566 0.001250 -0.000124 -0.000006 0.000000 -0.000000 16 C 0.020181 -0.000603 -0.000108 -0.000000 -0.000000 0.000000 17 C 0.001544 -0.000125 -0.000002 -0.000000 -0.000000 0.000000 18 C 0.000116 0.000050 -0.000002 -0.000000 0.000000 -0.000000 19 C 0.004461 -0.001628 -0.000036 0.000000 0.000000 0.000000 20 C -0.004285 -0.000655 -0.000088 0.000001 0.000000 0.000000 21 H 0.000054 -0.000080 -0.000000 0.000000 -0.000000 -0.000000 22 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 23 C 0.000006 -0.000000 -0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 27 H 0.000002 -0.000000 -0.000000 0.000000 -0.000000 0.000000 28 H -0.000267 0.000000 0.000000 -0.000000 0.000000 0.000000 29 H 0.011068 -0.000033 -0.000017 0.000000 -0.000000 0.000000 30 H 0.004025 0.003116 -0.000033 0.000000 -0.000000 0.000000 31 O 8.302357 0.004025 0.011068 -0.000267 0.000002 0.000000 32 H 0.004025 0.617949 0.009268 0.000080 -0.000000 0.000000 33 H 0.011068 0.009268 0.537666 0.007364 -0.000056 -0.000000 34 H -0.000267 0.000080 0.007364 0.573989 -0.006311 0.000018 35 H 0.000002 -0.000000 -0.000056 -0.006311 0.588346 0.000064 36 H 0.000000 0.000000 -0.000000 0.000018 0.000064 0.564623 37 H -0.000000 0.000000 0.000000 -0.000065 0.005637 -0.024713 38 H 0.000000 0.000000 -0.000000 0.000018 0.000064 -0.038444 37 38 1 C 0.447539 0.390957 2 C -0.094016 -0.003782 3 C -0.039291 0.012168 4 C 0.028644 0.000438 5 C -0.001709 0.000284 6 C 0.009519 -0.003049 7 C 0.016964 -0.038323 8 H -0.000091 0.001612 9 H 0.000024 -0.000017 10 C 0.000696 0.000074 11 C 0.000240 -0.000126 12 C 0.000015 -0.000002 13 C 0.000001 -0.000001 14 C -0.000000 0.000000 15 C -0.000000 -0.000000 16 C -0.000000 0.000000 17 C -0.000000 0.000000 18 C -0.000000 -0.000000 19 C 0.000000 0.000000 20 C 0.000000 0.000000 21 H -0.000000 -0.000000 22 H -0.000000 -0.000000 23 C -0.000000 0.000000 24 H 0.000000 -0.000000 25 H 0.000000 0.000000 26 H 0.000000 0.000000 27 H -0.000000 0.000000 28 H 0.000000 0.000000 29 H -0.000000 0.000000 30 H -0.000000 0.000000 31 O -0.000000 0.000000 32 H 0.000000 0.000000 33 H 0.000000 -0.000000 34 H -0.000065 0.000018 35 H 0.005637 0.000064 36 H -0.024713 -0.038444 37 H 0.556744 -0.024713 38 H -0.024713 0.564623 Mulliken charges: 1 1 C -0.484146 2 C 0.601223 3 C -0.536410 4 C -0.135597 5 C 0.518409 6 C -0.378530 7 C -0.418154 8 H 0.082267 9 H 0.082676 10 C -0.174266 11 C 0.184620 12 C 0.285759 13 C 0.184620 14 C -0.174266 15 C 0.518409 16 C -0.135597 17 C -0.536410 18 C 0.601223 19 C -0.418154 20 C -0.378530 21 H 0.082676 22 H 0.082267 23 C -0.484146 24 H 0.138219 25 H 0.118575 26 H 0.138219 27 H 0.081747 28 H 0.092753 29 H 0.128602 30 H 0.071335 31 O -0.508849 32 H 0.071335 33 H 0.128602 34 H 0.092753 35 H 0.081747 36 H 0.138219 37 H 0.118575 38 H 0.138219 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.089132 2 C 0.601223 3 C -0.454662 4 C -0.042844 5 C 0.518409 6 C -0.295854 7 C -0.335887 10 C -0.045664 11 C 0.255955 12 C 0.285759 13 C 0.255955 14 C -0.045664 15 C 0.518409 16 C -0.042844 17 C -0.454662 18 C 0.601223 19 C -0.335887 20 C -0.295854 23 C -0.089132 31 O -0.508849 APT charges: 1 1 C 0.057786 2 C 0.140104 3 C -0.118815 4 C 0.057547 5 C -0.207234 6 C -0.000955 7 C -0.159431 8 H 0.020830 9 H 0.039897 10 C 0.528060 11 C -0.780958 12 C 1.640363 13 C -0.780958 14 C 0.528060 15 C -0.207234 16 C 0.057547 17 C -0.118815 18 C 0.140104 19 C -0.159431 20 C -0.000955 21 H 0.039897 22 H 0.020830 23 C 0.057786 24 H -0.034802 25 H -0.016985 26 H -0.034802 27 H 0.016298 28 H 0.042826 29 H 0.062878 30 H 0.030369 31 O -0.925589 32 H 0.030369 33 H 0.062878 34 H 0.042826 35 H 0.016298 36 H -0.034802 37 H -0.016985 38 H -0.034802 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.028804 2 C 0.140104 3 C -0.102517 4 C 0.100373 5 C -0.207234 6 C 0.038942 7 C -0.138601 10 C 0.590938 11 C -0.750588 12 C 1.640363 13 C -0.750588 14 C 0.590938 15 C -0.207234 16 C 0.100373 17 C -0.102517 18 C 0.140104 19 C -0.138601 20 C 0.038942 23 C -0.028804 31 O -0.925589 Electronic spatial extent (au): = 13106.7776 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -3.6206 Tot= 3.6206 Quadrupole moment (field-independent basis, Debye-Ang): XX= -126.1617 YY= -77.4038 ZZ= -116.5345 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.4617 YY= 29.2962 ZZ= -9.8345 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= -22.2164 XYY= -0.0000 XXY= 0.0000 XXZ= 0.9753 XZZ= -0.0000 YZZ= -0.0000 YYZ= -17.1116 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -160.4957 YYYY= -14661.7789 ZZZZ= -1184.4634 XXXY= -0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3066.0812 XXZZ= -230.9624 YYZZ= -2781.9258 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.251783212813D+03 E-N=-4.385840529407D+03 KE= 8.067994929374D+02 Symmetry A1 KE= 4.388193466311D+02 Symmetry A2 KE= 1.061121711264D+01 Symmetry B1 KE= 1.434618640966D+01 Symmetry B2 KE= 3.430227427839D+02 Exact polarizability: 126.261 -0.000 529.869 0.000 -0.000 225.493 Approx polarizability: 205.657 0.000 649.849 -0.000 0.000 392.003 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.2413 -1.3398 -0.0013 -0.0006 0.0001 0.4843 Low frequencies --- 16.6502 19.8498 26.2086 Diagonal vibrational polarizability: 69.6060913 46.1402992 15.2756920 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 B1 A2 B1 Frequencies -- 16.6446 19.8489 26.0310 Red. masses -- 4.1387 3.3201 1.0477 Frc consts -- 0.0007 0.0008 0.0004 IR Inten -- 0.4674 0.0000 0.1230 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 -0.00 0.01 0.00 -0.00 -0.02 -0.00 0.00 2 6 0.08 0.00 -0.00 0.01 0.00 -0.00 0.01 -0.00 0.00 3 6 0.18 0.00 -0.00 -0.15 0.00 -0.00 0.00 -0.00 0.00 4 6 0.13 0.00 -0.00 -0.15 -0.00 -0.00 -0.01 0.00 0.00 5 6 -0.02 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 6 6 -0.13 0.00 -0.00 0.17 0.00 0.00 0.02 -0.00 -0.00 7 6 -0.08 0.00 -0.00 0.17 0.00 -0.00 0.02 -0.00 0.00 8 1 -0.17 0.00 -0.00 0.31 0.00 -0.00 0.04 -0.00 0.00 9 1 -0.26 0.00 -0.00 0.31 0.00 0.00 0.03 -0.00 -0.00 10 6 -0.06 0.00 -0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.00 11 6 -0.13 0.00 0.00 0.02 0.00 0.00 0.00 -0.00 -0.00 12 6 -0.13 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 13 6 -0.13 0.00 0.00 -0.02 -0.00 0.00 0.00 0.00 -0.00 14 6 -0.06 0.00 0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 15 6 -0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 16 6 0.13 0.00 0.00 0.15 0.00 -0.00 -0.01 -0.00 0.00 17 6 0.18 0.00 -0.00 0.15 -0.00 -0.00 0.00 -0.00 0.00 18 6 0.08 -0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 19 6 -0.08 -0.00 -0.00 -0.17 -0.00 -0.00 0.02 0.00 0.00 20 6 -0.13 -0.00 0.00 -0.17 -0.00 0.00 0.02 0.00 -0.00 21 1 -0.26 -0.00 0.00 -0.31 -0.00 0.00 0.03 0.00 -0.00 22 1 -0.17 -0.00 -0.00 -0.31 -0.00 -0.00 0.04 0.00 0.00 23 6 0.14 -0.00 -0.00 -0.01 -0.00 -0.00 -0.02 0.00 0.00 24 1 0.12 0.06 0.04 -0.08 0.04 0.10 -0.24 0.12 0.33 25 1 0.24 -0.00 -0.00 0.11 -0.00 -0.00 0.37 0.00 0.00 26 1 0.12 -0.06 -0.04 -0.08 -0.04 -0.10 -0.24 -0.12 -0.33 27 1 0.31 0.00 -0.00 0.28 0.00 -0.00 -0.00 -0.00 0.00 28 1 0.21 0.00 0.00 0.28 0.00 -0.00 -0.01 -0.00 0.00 29 1 -0.02 0.00 0.00 0.06 0.00 0.00 -0.02 -0.00 -0.00 30 1 -0.16 0.00 0.00 -0.05 -0.00 0.00 0.01 0.00 -0.00 31 8 -0.12 -0.00 0.00 -0.00 0.00 0.00 -0.02 0.00 -0.00 32 1 -0.16 0.00 0.00 0.05 0.00 0.00 0.01 -0.00 -0.00 33 1 -0.02 -0.00 -0.00 -0.06 -0.00 0.00 -0.02 0.00 -0.00 34 1 0.21 0.00 -0.00 -0.28 -0.00 -0.00 -0.01 0.00 0.00 35 1 0.31 0.00 -0.00 -0.28 -0.00 -0.00 -0.00 0.00 0.00 36 1 0.12 0.06 -0.04 0.08 -0.04 0.10 -0.24 0.12 -0.33 37 1 0.24 0.00 -0.00 -0.11 0.00 -0.00 0.37 -0.00 0.00 38 1 0.12 -0.06 0.04 0.08 0.04 -0.10 -0.24 -0.12 0.33 4 5 6 A2 A1 A2 Frequencies -- 26.2953 31.7569 55.7204 Red. masses -- 1.0569 4.8786 4.0840 Frc consts -- 0.0004 0.0029 0.0075 IR Inten -- 0.0000 0.4034 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.00 0.00 0.00 -0.12 0.19 0.21 0.00 -0.00 2 6 -0.01 -0.00 0.00 0.00 -0.08 0.11 0.06 0.00 -0.00 3 6 0.00 0.00 0.00 -0.00 -0.00 0.10 -0.02 0.00 -0.00 4 6 0.01 0.00 0.00 -0.00 0.03 0.02 -0.13 -0.00 -0.00 5 6 -0.00 -0.00 -0.00 -0.00 -0.02 -0.04 -0.16 0.00 0.00 6 6 -0.02 -0.00 -0.00 0.00 -0.10 -0.03 -0.12 0.00 0.00 7 6 -0.03 -0.00 0.00 0.00 -0.13 0.04 -0.01 0.00 -0.00 8 1 -0.05 -0.00 0.00 0.00 -0.19 0.05 0.03 0.00 -0.00 9 1 -0.04 -0.00 -0.00 0.00 -0.14 -0.08 -0.16 0.00 0.00 10 6 -0.00 0.00 -0.00 -0.00 0.01 -0.11 -0.17 -0.00 0.00 11 6 -0.00 -0.00 -0.00 -0.00 -0.01 -0.15 -0.07 0.00 0.00 12 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.16 0.00 -0.00 0.00 13 6 0.00 0.00 -0.00 -0.00 0.01 -0.15 0.07 -0.00 0.00 14 6 0.00 -0.00 -0.00 0.00 -0.01 -0.11 0.17 0.00 0.00 15 6 0.00 0.00 -0.00 0.00 0.02 -0.04 0.16 -0.00 0.00 16 6 -0.01 -0.00 0.00 0.00 -0.03 0.02 0.13 0.00 -0.00 17 6 -0.00 -0.00 0.00 0.00 0.00 0.10 0.02 -0.00 -0.00 18 6 0.01 0.00 0.00 -0.00 0.08 0.11 -0.06 -0.00 -0.00 19 6 0.03 0.00 0.00 -0.00 0.13 0.04 0.01 -0.00 -0.00 20 6 0.02 0.00 -0.00 -0.00 0.10 -0.03 0.12 -0.00 0.00 21 1 0.04 0.00 -0.00 -0.00 0.14 -0.08 0.16 -0.00 0.00 22 1 0.05 0.00 0.00 -0.00 0.19 0.05 -0.03 -0.00 -0.00 23 6 -0.03 0.00 0.00 0.00 0.12 0.19 -0.21 -0.00 -0.00 24 1 -0.25 0.11 0.33 -0.00 0.16 0.20 -0.19 -0.13 -0.06 25 1 0.36 0.00 0.00 -0.00 0.07 0.24 -0.38 -0.00 -0.00 26 1 -0.25 -0.11 -0.33 0.00 0.16 0.20 -0.19 0.13 0.06 27 1 -0.01 -0.00 0.00 0.00 -0.03 0.15 -0.03 0.00 -0.00 28 1 -0.01 -0.00 0.00 0.00 -0.09 0.02 0.17 0.00 -0.00 29 1 -0.00 -0.00 -0.00 0.00 -0.06 -0.11 0.23 0.00 0.00 30 1 0.01 0.00 -0.00 -0.00 0.03 -0.15 0.00 -0.00 0.00 31 8 -0.00 0.00 -0.00 0.00 0.00 -0.16 -0.00 -0.00 0.00 32 1 -0.01 -0.00 -0.00 -0.00 -0.03 -0.15 -0.00 0.00 0.00 33 1 0.00 0.00 -0.00 -0.00 0.06 -0.11 -0.23 -0.00 0.00 34 1 0.01 0.00 0.00 -0.00 0.09 0.02 -0.17 -0.00 -0.00 35 1 0.01 0.00 0.00 -0.00 0.03 0.15 0.03 -0.00 -0.00 36 1 0.25 -0.11 0.33 0.00 -0.16 0.20 0.19 0.13 -0.06 37 1 -0.36 -0.00 0.00 0.00 -0.07 0.24 0.38 0.00 -0.00 38 1 0.25 0.11 -0.33 -0.00 -0.16 0.20 0.19 -0.13 0.06 7 8 9 B1 B1 B2 Frequencies -- 72.8094 78.2728 99.4103 Red. masses -- 4.8357 3.4000 4.6846 Frc consts -- 0.0151 0.0123 0.0273 IR Inten -- 1.4716 0.0950 0.1992 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.00 0.00 0.12 0.00 -0.00 0.00 0.08 -0.15 2 6 0.03 -0.00 0.00 0.01 0.00 0.00 0.00 0.03 -0.03 3 6 -0.06 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.06 -0.02 4 6 -0.10 -0.00 -0.00 -0.08 -0.00 0.00 0.00 -0.10 0.07 5 6 -0.08 -0.00 -0.00 -0.10 -0.00 0.00 0.00 -0.04 0.15 6 6 -0.02 -0.00 -0.00 -0.12 0.00 0.00 -0.00 0.05 0.14 7 6 0.04 -0.00 0.00 -0.07 0.00 0.00 -0.00 0.09 0.05 8 1 0.12 -0.00 -0.00 -0.08 0.00 0.00 -0.00 0.17 0.04 9 1 0.03 -0.00 -0.00 -0.18 0.00 0.00 -0.00 0.09 0.19 10 6 -0.04 -0.00 0.00 -0.07 -0.00 0.00 0.00 -0.05 0.18 11 6 -0.19 -0.00 0.00 0.20 -0.00 0.00 -0.00 -0.08 0.12 12 6 0.02 0.00 -0.00 0.15 -0.00 -0.00 -0.00 -0.01 0.00 13 6 -0.19 -0.00 -0.00 0.20 -0.00 -0.00 -0.00 -0.08 -0.12 14 6 -0.04 -0.00 -0.00 -0.07 -0.00 -0.00 0.00 -0.05 -0.18 15 6 -0.08 -0.00 -0.00 -0.10 -0.00 -0.00 0.00 -0.04 -0.15 16 6 -0.10 -0.00 0.00 -0.08 -0.00 -0.00 0.00 -0.10 -0.07 17 6 -0.06 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.06 0.02 18 6 0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.03 0.03 19 6 0.04 0.00 0.00 -0.07 0.00 -0.00 -0.00 0.09 -0.05 20 6 -0.02 0.00 -0.00 -0.12 0.00 -0.00 -0.00 0.05 -0.14 21 1 0.03 0.00 -0.00 -0.18 0.00 -0.00 -0.00 0.09 -0.19 22 1 0.12 0.00 0.00 -0.08 0.00 -0.00 -0.00 0.17 -0.04 23 6 0.13 0.00 0.00 0.12 0.00 0.00 0.00 0.08 0.15 24 1 0.12 0.08 0.04 0.11 0.08 0.03 -0.00 0.14 0.16 25 1 0.24 0.00 0.00 0.22 0.00 0.00 -0.00 0.02 0.22 26 1 0.12 -0.08 -0.04 0.11 -0.08 -0.03 0.00 0.14 0.16 27 1 -0.07 -0.00 0.00 0.03 -0.00 0.00 0.00 -0.11 0.08 28 1 -0.15 -0.00 0.00 -0.09 -0.00 -0.00 0.00 -0.17 -0.08 29 1 0.16 -0.00 -0.00 -0.27 0.00 -0.00 0.00 -0.04 -0.18 30 1 -0.43 -0.00 -0.00 0.43 -0.00 -0.00 -0.00 -0.15 -0.12 31 8 0.38 0.00 -0.00 0.05 0.00 -0.00 -0.00 0.11 0.00 32 1 -0.43 -0.00 0.00 0.43 -0.00 0.00 -0.00 -0.15 0.12 33 1 0.16 -0.00 0.00 -0.27 0.00 0.00 0.00 -0.04 0.18 34 1 -0.15 0.00 -0.00 -0.09 -0.00 0.00 0.00 -0.17 0.08 35 1 -0.07 -0.00 -0.00 0.03 -0.00 0.00 0.00 -0.11 -0.08 36 1 0.12 0.08 -0.04 0.11 0.08 -0.03 -0.00 0.14 -0.16 37 1 0.24 -0.00 0.00 0.22 0.00 -0.00 -0.00 0.02 -0.22 38 1 0.12 -0.08 0.04 0.11 -0.08 0.03 0.00 0.14 -0.16 10 11 12 A1 A2 A2 Frequencies -- 170.3115 176.6869 186.4410 Red. masses -- 6.2545 3.0805 2.6679 Frc consts -- 0.1069 0.0567 0.0546 IR Inten -- 0.0177 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.18 0.06 0.05 -0.00 0.00 0.12 -0.00 0.00 2 6 -0.00 0.17 0.06 -0.03 -0.00 -0.00 -0.07 0.00 0.00 3 6 0.00 0.16 0.06 -0.04 -0.00 -0.00 -0.11 0.00 -0.00 4 6 0.00 0.16 0.05 -0.03 -0.00 0.00 -0.03 0.00 -0.00 5 6 0.00 0.12 0.02 0.01 -0.00 0.00 0.05 0.00 -0.00 6 6 -0.00 0.15 0.02 -0.03 -0.00 0.00 -0.02 0.00 -0.00 7 6 0.00 0.15 0.03 -0.06 -0.00 -0.00 -0.08 -0.00 -0.00 8 1 0.00 0.13 0.04 -0.09 -0.00 -0.00 -0.08 -0.00 -0.00 9 1 -0.00 0.15 0.03 -0.07 -0.00 0.00 0.02 0.00 -0.00 10 6 0.00 0.11 -0.03 0.04 -0.00 0.00 0.18 0.00 -0.00 11 6 0.00 0.04 -0.12 0.29 -0.00 -0.00 -0.04 0.00 0.00 12 6 -0.00 0.00 -0.14 -0.00 0.00 -0.00 0.00 0.00 0.00 13 6 -0.00 -0.04 -0.12 -0.29 0.00 -0.00 0.04 -0.00 0.00 14 6 0.00 -0.11 -0.03 -0.04 0.00 0.00 -0.18 -0.00 -0.00 15 6 0.00 -0.12 0.02 -0.01 0.00 0.00 -0.05 -0.00 -0.00 16 6 -0.00 -0.16 0.05 0.03 0.00 0.00 0.03 -0.00 -0.00 17 6 -0.00 -0.16 0.06 0.04 0.00 -0.00 0.11 -0.00 0.00 18 6 -0.00 -0.17 0.06 0.03 0.00 -0.00 0.07 -0.00 0.00 19 6 -0.00 -0.15 0.03 0.06 0.00 0.00 0.08 0.00 -0.00 20 6 -0.00 -0.15 0.02 0.03 0.00 0.00 0.02 -0.00 -0.00 21 1 -0.00 -0.15 0.03 0.07 0.00 0.00 -0.02 -0.00 -0.00 22 1 -0.00 -0.13 0.04 0.09 -0.00 -0.00 0.08 0.00 -0.00 23 6 0.00 -0.18 0.06 -0.05 0.00 0.00 -0.12 0.00 0.00 24 1 0.00 -0.18 0.06 -0.05 -0.06 -0.01 -0.13 -0.14 -0.01 25 1 -0.00 -0.18 0.06 -0.10 0.00 0.00 -0.25 -0.00 0.00 26 1 -0.00 -0.18 0.06 -0.05 0.06 0.01 -0.13 0.14 0.01 27 1 -0.00 -0.16 0.05 0.04 0.00 -0.00 0.14 -0.00 0.00 28 1 -0.00 -0.19 0.04 0.03 0.00 0.00 0.02 -0.00 -0.00 29 1 0.00 -0.19 -0.03 0.23 -0.00 0.00 -0.42 0.00 -0.00 30 1 -0.00 -0.00 -0.12 -0.56 0.00 -0.00 0.28 -0.00 0.00 31 8 -0.00 -0.00 -0.13 0.00 0.00 -0.00 0.00 0.00 0.00 32 1 0.00 0.00 -0.12 0.56 -0.00 -0.00 -0.28 0.00 0.00 33 1 0.00 0.19 -0.03 -0.23 0.00 0.00 0.42 -0.00 -0.00 34 1 0.00 0.19 0.04 -0.03 -0.00 0.00 -0.02 0.00 -0.00 35 1 0.00 0.16 0.05 -0.04 -0.00 -0.00 -0.14 0.00 0.00 36 1 -0.00 0.18 0.06 0.05 0.06 -0.01 0.13 0.14 -0.01 37 1 0.00 0.18 0.06 0.10 -0.00 0.00 0.25 0.00 0.00 38 1 0.00 0.18 0.06 0.05 -0.06 0.01 0.13 -0.14 0.01 13 14 15 B1 A1 B2 Frequencies -- 192.0478 216.7608 262.1112 Red. masses -- 3.2950 4.7955 7.9435 Frc consts -- 0.0716 0.1328 0.3215 IR Inten -- 2.6623 0.4935 2.5293 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.00 -0.00 -0.00 -0.04 0.16 -0.00 -0.15 0.05 2 6 -0.08 -0.00 -0.00 0.00 0.03 -0.01 0.00 -0.08 -0.07 3 6 -0.13 -0.00 -0.00 0.00 0.10 -0.03 0.00 -0.03 -0.08 4 6 -0.03 -0.00 -0.00 0.00 0.11 -0.10 0.00 -0.03 -0.10 5 6 0.07 -0.00 -0.00 -0.00 0.07 -0.14 -0.00 0.00 -0.07 6 6 -0.02 -0.00 -0.00 0.00 0.03 -0.14 -0.00 -0.05 -0.07 7 6 -0.10 -0.00 -0.00 0.00 -0.01 -0.08 0.00 -0.08 -0.07 8 1 -0.12 -0.00 -0.00 0.00 -0.06 -0.07 0.00 -0.06 -0.07 9 1 0.02 -0.00 -0.00 -0.00 0.00 -0.17 -0.00 -0.07 -0.10 10 6 0.20 -0.00 0.00 -0.00 0.01 -0.03 -0.00 -0.01 0.06 11 6 0.01 0.00 0.00 0.00 0.06 0.11 0.00 0.05 0.17 12 6 -0.02 0.00 -0.00 -0.00 -0.00 0.19 0.00 0.18 0.00 13 6 0.01 0.00 -0.00 -0.00 -0.06 0.11 0.00 0.05 -0.17 14 6 0.20 0.00 0.00 0.00 -0.01 -0.03 -0.00 -0.01 -0.06 15 6 0.07 0.00 0.00 0.00 -0.07 -0.14 -0.00 0.00 0.07 16 6 -0.03 0.00 0.00 -0.00 -0.11 -0.10 -0.00 -0.03 0.10 17 6 -0.13 0.00 0.00 -0.00 -0.10 -0.03 0.00 -0.03 0.08 18 6 -0.08 -0.00 0.00 -0.00 -0.03 -0.01 0.00 -0.08 0.07 19 6 -0.10 -0.00 0.00 -0.00 0.01 -0.08 0.00 -0.08 0.07 20 6 -0.02 -0.00 0.00 -0.00 -0.03 -0.14 0.00 -0.05 0.07 21 1 0.02 -0.00 0.00 0.00 -0.00 -0.17 -0.00 -0.07 0.10 22 1 -0.12 -0.00 0.00 -0.00 0.06 -0.07 -0.00 -0.06 0.07 23 6 0.13 -0.00 -0.00 0.00 0.04 0.16 -0.00 -0.15 -0.05 24 1 0.15 0.17 0.01 -0.00 0.13 0.18 0.00 -0.23 -0.08 25 1 0.29 0.00 -0.00 0.00 -0.08 0.27 -0.00 -0.06 -0.15 26 1 0.15 -0.17 -0.01 0.00 0.13 0.18 -0.00 -0.23 -0.08 27 1 -0.16 0.00 0.00 -0.00 -0.13 0.01 0.00 -0.01 0.05 28 1 -0.01 0.00 0.00 0.00 -0.17 -0.11 -0.00 -0.04 0.09 29 1 0.38 -0.00 0.00 0.00 0.11 -0.03 -0.00 -0.15 -0.07 30 1 -0.18 0.00 -0.00 -0.00 -0.16 0.12 0.00 0.04 -0.16 31 8 -0.11 0.00 -0.00 -0.00 -0.00 0.19 0.00 0.52 0.00 32 1 -0.18 0.00 0.00 0.00 0.16 0.12 0.00 0.04 0.16 33 1 0.38 -0.00 0.00 -0.00 -0.11 -0.03 -0.00 -0.15 0.07 34 1 -0.01 -0.00 -0.00 -0.00 0.17 -0.11 -0.00 -0.04 -0.09 35 1 -0.16 -0.00 -0.00 0.00 0.13 0.01 0.00 -0.01 -0.05 36 1 0.15 0.17 -0.01 0.00 -0.13 0.18 0.00 -0.23 0.08 37 1 0.29 -0.00 0.00 0.00 0.08 0.27 -0.00 -0.06 0.15 38 1 0.15 -0.17 0.01 -0.00 -0.13 0.18 -0.00 -0.23 0.08 16 17 18 B2 B1 A2 Frequencies -- 330.5781 347.8868 349.8217 Red. masses -- 3.1499 3.1444 3.3964 Frc consts -- 0.2028 0.2242 0.2449 IR Inten -- 0.0486 0.3226 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.17 -0.05 0.00 -0.00 -0.05 -0.00 0.00 2 6 -0.00 0.08 -0.08 0.15 0.00 0.00 0.16 0.00 -0.00 3 6 -0.00 0.04 -0.08 0.03 -0.00 0.00 0.03 -0.00 -0.00 4 6 0.00 -0.01 -0.02 -0.09 0.00 -0.00 -0.10 -0.00 0.00 5 6 0.00 -0.00 0.01 -0.11 -0.00 -0.00 -0.11 -0.00 0.00 6 6 0.00 0.07 -0.01 -0.14 0.00 -0.00 -0.15 0.00 0.00 7 6 -0.00 0.09 -0.08 0.10 -0.00 0.00 0.10 0.00 -0.00 8 1 0.00 0.13 -0.08 0.15 -0.00 0.00 0.15 0.00 -0.00 9 1 0.00 0.11 0.04 -0.23 -0.00 -0.00 -0.26 0.00 0.00 10 6 -0.00 -0.06 0.08 0.14 -0.00 -0.00 0.15 -0.00 0.00 11 6 0.00 -0.09 0.05 0.03 -0.00 0.00 0.07 -0.00 -0.00 12 6 -0.00 -0.08 0.00 0.05 -0.00 0.00 0.00 -0.00 -0.00 13 6 0.00 -0.09 -0.05 0.03 -0.00 -0.00 -0.07 0.00 -0.00 14 6 0.00 -0.06 -0.08 0.14 -0.00 -0.00 -0.15 0.00 0.00 15 6 -0.00 -0.00 -0.01 -0.11 -0.00 0.00 0.11 0.00 0.00 16 6 0.00 -0.01 0.02 -0.09 -0.00 0.00 0.10 0.00 0.00 17 6 -0.00 0.04 0.08 0.03 -0.00 0.00 -0.03 0.00 -0.00 18 6 0.00 0.08 0.08 0.15 0.00 0.00 -0.16 -0.00 -0.00 19 6 0.00 0.09 0.08 0.10 0.00 0.00 -0.10 -0.00 -0.00 20 6 -0.00 0.07 0.01 -0.14 0.00 0.00 0.15 -0.00 0.00 21 1 -0.00 0.11 -0.04 -0.23 0.00 -0.00 0.26 -0.00 0.00 22 1 0.00 0.13 0.08 0.15 0.00 0.00 -0.15 -0.00 -0.00 23 6 -0.00 -0.02 -0.17 -0.05 0.00 -0.00 0.05 0.00 0.00 24 1 0.00 -0.18 -0.21 -0.11 -0.17 0.03 0.11 0.18 -0.04 25 1 0.00 0.18 -0.36 -0.18 0.00 -0.00 0.19 -0.00 0.00 26 1 -0.00 -0.18 -0.21 -0.11 0.17 -0.03 0.11 -0.18 0.04 27 1 -0.00 0.01 0.13 0.01 -0.00 0.00 -0.00 0.00 -0.00 28 1 0.00 -0.04 0.02 -0.12 0.00 0.00 0.13 0.00 0.00 29 1 -0.00 -0.09 -0.08 0.40 -0.00 -0.00 -0.37 -0.00 0.00 30 1 0.00 -0.13 -0.05 -0.21 -0.00 -0.00 0.14 0.00 -0.00 31 8 0.00 -0.09 0.00 -0.07 0.00 0.00 -0.00 -0.00 -0.00 32 1 0.00 -0.13 0.05 -0.21 -0.00 0.00 -0.14 -0.00 -0.00 33 1 -0.00 -0.09 0.08 0.40 -0.00 -0.00 0.37 0.00 0.00 34 1 0.00 -0.04 -0.02 -0.12 0.00 -0.00 -0.13 -0.00 0.00 35 1 -0.00 0.01 -0.13 0.01 -0.00 0.00 0.00 -0.00 -0.00 36 1 0.00 -0.18 0.21 -0.11 -0.17 -0.03 -0.11 -0.18 -0.04 37 1 0.00 0.18 0.36 -0.18 -0.00 -0.00 -0.19 0.00 0.00 38 1 -0.00 -0.18 0.21 -0.11 0.17 0.03 -0.11 0.18 0.04 19 20 21 A1 A2 B1 Frequencies -- 356.3417 416.4248 416.5020 Red. masses -- 2.7832 2.8496 2.8377 Frc consts -- 0.2082 0.2911 0.2900 IR Inten -- 2.2302 0.0000 0.0262 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.13 0.01 -0.00 0.00 0.01 0.00 -0.00 2 6 -0.00 0.04 -0.11 -0.03 -0.00 -0.00 -0.02 0.00 0.00 3 6 -0.00 -0.01 -0.11 -0.15 -0.00 -0.00 -0.15 0.00 0.00 4 6 0.00 -0.06 -0.00 0.16 -0.00 0.00 0.16 0.00 -0.00 5 6 0.00 -0.02 0.06 0.02 0.00 0.00 0.02 -0.00 -0.00 6 6 0.00 0.04 0.05 -0.12 0.00 0.00 -0.12 0.00 -0.00 7 6 -0.00 0.08 -0.06 0.13 0.00 -0.00 0.13 -0.00 0.00 8 1 -0.00 0.17 -0.07 0.29 0.00 -0.00 0.28 -0.00 0.00 9 1 0.00 0.09 0.11 -0.30 0.00 0.00 -0.31 -0.00 -0.00 10 6 -0.00 -0.01 0.06 -0.03 0.00 -0.00 -0.03 -0.00 0.00 11 6 -0.00 -0.04 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 12 6 0.00 -0.00 -0.06 -0.00 0.00 0.00 -0.01 -0.00 -0.00 13 6 0.00 0.04 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 14 6 0.00 0.01 0.06 0.03 0.00 0.00 -0.03 -0.00 -0.00 15 6 -0.00 0.02 0.06 -0.02 0.00 -0.00 0.02 -0.00 0.00 16 6 -0.00 0.06 -0.00 -0.16 -0.00 -0.00 0.16 0.00 0.00 17 6 0.00 0.01 -0.11 0.15 -0.00 0.00 -0.15 0.00 -0.00 18 6 0.00 -0.04 -0.11 0.03 -0.00 0.00 -0.02 0.00 -0.00 19 6 0.00 -0.08 -0.06 -0.13 0.00 -0.00 0.13 -0.00 -0.00 20 6 -0.00 -0.04 0.05 0.12 -0.00 -0.00 -0.12 0.00 0.00 21 1 -0.00 -0.09 0.11 0.30 0.00 -0.00 -0.31 -0.00 0.00 22 1 0.00 -0.17 -0.07 -0.29 0.00 0.00 0.28 -0.00 -0.00 23 6 -0.00 0.07 0.13 -0.01 -0.00 -0.00 0.01 0.00 0.00 24 1 -0.00 0.24 0.17 -0.02 -0.04 0.01 0.02 0.04 -0.01 25 1 -0.00 -0.13 0.32 -0.03 -0.00 -0.00 0.03 0.00 0.00 26 1 0.00 0.24 0.17 -0.02 0.04 -0.01 0.02 -0.04 0.01 27 1 -0.00 0.06 -0.17 0.32 -0.00 0.00 -0.32 0.00 -0.00 28 1 -0.00 0.15 0.01 -0.36 -0.00 -0.00 0.35 0.00 0.00 29 1 0.00 -0.02 0.06 0.07 0.00 0.00 -0.07 -0.00 -0.00 30 1 -0.00 0.11 -0.01 -0.06 0.00 0.00 0.07 -0.00 -0.00 31 8 -0.00 -0.00 -0.07 0.00 -0.00 0.00 0.01 0.00 -0.00 32 1 0.00 -0.11 -0.01 0.06 0.00 -0.00 0.07 -0.00 0.00 33 1 -0.00 0.02 0.06 -0.07 0.00 -0.00 -0.07 -0.00 0.00 34 1 0.00 -0.15 0.01 0.36 -0.00 0.00 0.35 0.00 -0.00 35 1 0.00 -0.06 -0.17 -0.32 -0.00 -0.00 -0.32 0.00 0.00 36 1 0.00 -0.24 0.17 0.02 0.04 0.01 0.02 0.04 0.01 37 1 0.00 0.13 0.32 0.03 0.00 0.00 0.03 0.00 -0.00 38 1 -0.00 -0.24 0.17 0.02 -0.04 -0.01 0.02 -0.04 -0.01 22 23 24 B2 B1 A2 Frequencies -- 417.9867 501.8723 511.7494 Red. masses -- 3.8910 2.3677 2.4088 Frc consts -- 0.4005 0.3514 0.3717 IR Inten -- 19.4450 35.9457 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 2 6 -0.00 -0.04 -0.11 0.15 0.00 -0.00 0.15 0.00 -0.00 3 6 -0.00 -0.04 -0.10 -0.05 -0.00 -0.00 -0.06 -0.00 -0.00 4 6 0.00 -0.08 0.04 -0.04 -0.00 -0.00 -0.03 -0.00 0.00 5 6 0.00 0.01 0.12 0.17 -0.00 0.00 0.17 -0.00 0.00 6 6 -0.00 -0.01 0.13 -0.03 0.00 0.00 -0.02 0.00 0.00 7 6 0.00 0.03 -0.00 -0.05 0.00 0.00 -0.05 0.00 -0.00 8 1 0.00 0.18 -0.02 -0.31 0.00 0.00 -0.33 0.00 -0.00 9 1 -0.00 0.03 0.17 -0.29 0.00 0.00 -0.29 0.00 0.00 10 6 -0.00 0.13 -0.05 -0.01 0.00 -0.00 -0.03 -0.00 -0.00 11 6 0.00 0.12 -0.10 -0.02 0.00 -0.00 -0.05 0.00 -0.00 12 6 -0.00 0.09 0.00 -0.08 -0.00 0.00 0.00 0.00 0.00 13 6 -0.00 0.12 0.10 -0.02 -0.00 0.00 0.05 -0.00 -0.00 14 6 -0.00 0.13 0.05 -0.01 -0.00 -0.00 0.03 0.00 -0.00 15 6 0.00 0.01 -0.12 0.17 -0.00 -0.00 -0.17 0.00 0.00 16 6 0.00 -0.08 -0.04 -0.04 -0.00 0.00 0.03 0.00 0.00 17 6 -0.00 -0.04 0.10 -0.05 -0.00 -0.00 0.06 0.00 -0.00 18 6 -0.00 -0.04 0.11 0.15 0.00 0.00 -0.15 -0.00 -0.00 19 6 0.00 0.03 0.00 -0.05 0.00 -0.00 0.05 -0.00 -0.00 20 6 -0.00 -0.01 -0.13 -0.03 0.00 -0.00 0.02 -0.00 0.00 21 1 -0.00 0.03 -0.17 -0.29 0.00 -0.00 0.29 -0.00 0.00 22 1 0.00 0.18 0.02 -0.31 0.00 -0.00 0.33 -0.00 -0.00 23 6 0.00 -0.13 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 24 1 0.00 -0.22 -0.04 -0.06 -0.13 0.06 0.06 0.13 -0.06 25 1 0.00 -0.01 -0.12 -0.07 0.00 -0.00 0.06 -0.00 0.00 26 1 -0.00 -0.22 -0.04 -0.06 0.13 -0.06 0.06 -0.13 0.06 27 1 -0.00 -0.08 0.14 -0.28 -0.00 -0.00 0.31 0.00 -0.00 28 1 0.00 -0.22 -0.06 -0.26 -0.00 0.00 0.26 0.00 0.00 29 1 -0.00 0.27 0.05 -0.18 -0.00 0.00 0.16 -0.00 -0.00 30 1 0.00 0.16 0.10 0.17 -0.00 0.00 -0.10 -0.00 -0.00 31 8 0.00 -0.04 0.00 0.04 0.00 0.00 -0.00 -0.00 0.00 32 1 0.00 0.16 -0.10 0.17 0.00 -0.00 0.10 0.00 -0.00 33 1 -0.00 0.27 -0.05 -0.18 0.00 -0.00 -0.16 0.00 -0.00 34 1 0.00 -0.22 0.06 -0.26 -0.00 -0.00 -0.26 -0.00 0.00 35 1 -0.00 -0.08 -0.14 -0.28 -0.00 -0.00 -0.31 -0.00 -0.00 36 1 0.00 -0.22 0.04 -0.06 -0.13 -0.06 -0.06 -0.13 -0.06 37 1 -0.00 -0.01 0.12 -0.07 0.00 0.00 -0.06 0.00 0.00 38 1 -0.00 -0.22 0.04 -0.06 0.13 0.06 -0.06 0.13 0.06 25 26 27 A1 B2 A1 Frequencies -- 517.9354 522.5418 541.9832 Red. masses -- 4.7195 5.8132 4.7194 Frc consts -- 0.7459 0.9352 0.8168 IR Inten -- 0.8056 39.9107 2.8989 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.17 -0.08 0.00 0.17 0.09 0.00 -0.11 -0.06 2 6 -0.00 -0.10 -0.06 -0.00 0.12 0.00 0.00 -0.08 0.02 3 6 0.00 0.04 -0.06 0.00 -0.06 0.02 -0.00 0.06 -0.00 4 6 0.00 0.05 0.00 0.00 -0.12 0.11 0.00 0.11 -0.11 5 6 -0.00 0.11 0.08 -0.00 -0.17 0.00 0.00 0.13 -0.03 6 6 0.00 0.01 0.11 0.00 -0.04 0.00 -0.00 0.05 -0.04 7 6 -0.00 0.00 0.06 -0.00 0.03 -0.08 -0.00 -0.02 0.07 8 1 -0.00 0.14 0.04 -0.00 -0.01 -0.07 -0.00 -0.03 0.07 9 1 0.00 -0.02 0.08 0.00 0.06 0.13 -0.00 -0.05 -0.16 10 6 -0.00 0.19 -0.06 -0.00 -0.08 -0.21 -0.00 0.01 0.23 11 6 0.00 0.16 -0.07 -0.00 -0.02 -0.13 -0.00 -0.08 0.09 12 6 0.00 0.00 0.07 0.00 -0.02 0.00 -0.00 -0.00 -0.13 13 6 -0.00 -0.16 -0.07 -0.00 -0.02 0.13 0.00 0.08 0.09 14 6 0.00 -0.19 -0.06 -0.00 -0.08 0.21 0.00 -0.01 0.23 15 6 -0.00 -0.11 0.08 -0.00 -0.17 -0.00 -0.00 -0.13 -0.03 16 6 -0.00 -0.05 0.00 0.00 -0.12 -0.11 -0.00 -0.11 -0.11 17 6 -0.00 -0.04 -0.06 0.00 -0.06 -0.02 0.00 -0.06 -0.00 18 6 0.00 0.10 -0.06 -0.00 0.12 -0.00 -0.00 0.08 0.02 19 6 0.00 -0.00 0.06 -0.00 0.03 0.08 0.00 0.02 0.07 20 6 -0.00 -0.01 0.11 0.00 -0.04 -0.00 0.00 -0.05 -0.04 21 1 -0.00 0.02 0.08 0.00 0.06 -0.13 0.00 0.05 -0.16 22 1 0.00 -0.14 0.04 -0.00 -0.01 0.07 0.00 0.03 0.07 23 6 0.00 0.17 -0.08 0.00 0.17 -0.09 0.00 0.11 -0.06 24 1 -0.00 0.19 -0.07 -0.00 0.13 -0.10 0.00 0.07 -0.07 25 1 -0.00 0.15 -0.06 -0.00 0.21 -0.13 0.00 0.16 -0.11 26 1 0.00 0.19 -0.07 0.00 0.13 -0.10 -0.00 0.07 -0.07 27 1 0.00 -0.08 -0.00 -0.00 -0.17 0.12 0.00 -0.16 0.12 28 1 0.00 0.06 0.02 0.00 -0.10 -0.10 0.00 -0.12 -0.11 29 1 0.00 -0.32 -0.06 0.00 -0.00 0.21 0.00 0.08 0.23 30 1 -0.00 -0.28 -0.06 -0.00 0.16 0.11 -0.00 0.34 0.07 31 8 -0.00 -0.00 0.08 -0.00 0.22 0.00 0.00 -0.00 -0.15 32 1 0.00 0.28 -0.06 -0.00 0.16 -0.11 0.00 -0.34 0.07 33 1 -0.00 0.32 -0.06 0.00 -0.00 -0.21 -0.00 -0.08 0.23 34 1 0.00 -0.06 0.02 0.00 -0.10 0.10 -0.00 0.12 -0.11 35 1 0.00 0.08 -0.00 -0.00 -0.17 -0.12 -0.00 0.16 0.12 36 1 0.00 -0.19 -0.07 -0.00 0.13 0.10 -0.00 -0.07 -0.07 37 1 0.00 -0.15 -0.06 -0.00 0.21 0.13 -0.00 -0.16 -0.11 38 1 -0.00 -0.19 -0.07 0.00 0.13 0.10 0.00 -0.07 -0.07 28 29 30 B2 A1 B1 Frequencies -- 657.5410 658.7086 685.3561 Red. masses -- 6.9191 6.8378 3.4142 Frc consts -- 1.7626 1.7480 0.9449 IR Inten -- 0.3904 0.0447 0.7888 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.04 0.00 0.01 -0.04 0.02 0.00 0.00 2 6 0.00 0.03 -0.08 0.00 0.03 -0.07 0.10 0.00 -0.00 3 6 -0.00 0.26 -0.06 -0.00 0.25 -0.06 -0.08 0.00 -0.00 4 6 -0.00 0.14 0.21 0.00 0.14 0.20 0.09 0.00 0.00 5 6 0.00 -0.02 0.08 0.00 -0.02 0.07 -0.04 0.00 0.00 6 6 -0.00 -0.24 0.06 0.00 -0.24 0.05 0.07 -0.00 -0.00 7 6 0.00 -0.13 -0.21 -0.00 -0.14 -0.21 -0.07 -0.00 -0.00 8 1 0.00 -0.04 -0.22 -0.00 -0.06 -0.22 -0.24 -0.00 -0.00 9 1 -0.00 -0.18 0.12 0.00 -0.19 0.11 0.09 -0.00 -0.00 10 6 0.00 -0.01 0.03 -0.00 -0.01 0.05 -0.11 0.00 0.00 11 6 0.00 -0.03 0.03 -0.00 -0.03 0.04 -0.02 0.00 0.00 12 6 -0.00 -0.02 -0.00 0.00 -0.00 -0.02 0.33 0.00 -0.00 13 6 0.00 -0.03 -0.03 0.00 0.03 0.04 -0.02 0.00 -0.00 14 6 0.00 -0.01 -0.03 0.00 0.01 0.05 -0.11 0.00 -0.00 15 6 0.00 -0.02 -0.08 -0.00 0.02 0.07 -0.04 0.00 -0.00 16 6 -0.00 0.14 -0.21 -0.00 -0.14 0.20 0.09 0.00 -0.00 17 6 -0.00 0.26 0.06 0.00 -0.25 -0.06 -0.08 0.00 0.00 18 6 0.00 0.03 0.08 -0.00 -0.03 -0.07 0.10 0.00 0.00 19 6 0.00 -0.13 0.21 0.00 0.14 -0.21 -0.07 -0.00 0.00 20 6 -0.00 -0.24 -0.06 -0.00 0.24 0.05 0.07 -0.00 0.00 21 1 -0.00 -0.18 -0.12 -0.00 0.19 0.11 0.09 -0.00 0.00 22 1 0.00 -0.04 0.22 0.00 0.06 -0.22 -0.24 -0.00 0.00 23 6 -0.00 0.00 0.04 -0.00 -0.01 -0.04 0.02 0.00 -0.00 24 1 -0.00 0.04 0.06 0.00 -0.06 -0.05 -0.04 -0.10 0.05 25 1 -0.00 -0.04 0.08 -0.00 0.03 -0.08 -0.04 0.00 -0.00 26 1 0.00 0.04 0.06 -0.00 -0.06 -0.05 -0.04 0.10 -0.05 27 1 0.00 0.22 0.11 -0.00 -0.20 -0.11 -0.27 0.00 0.00 28 1 0.00 0.06 -0.22 -0.00 -0.06 0.21 0.06 0.00 -0.00 29 1 -0.00 -0.01 -0.03 0.00 0.03 0.05 0.19 0.00 -0.00 30 1 0.00 -0.07 -0.02 -0.00 0.10 0.03 -0.43 -0.00 -0.00 31 8 0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.10 -0.00 -0.00 32 1 0.00 -0.07 0.02 0.00 -0.10 0.03 -0.43 -0.00 0.00 33 1 -0.00 -0.01 0.03 -0.00 -0.03 0.05 0.19 -0.00 0.00 34 1 0.00 0.06 0.22 0.00 0.06 0.21 0.06 0.00 0.00 35 1 0.00 0.22 -0.11 0.00 0.20 -0.11 -0.27 0.00 -0.00 36 1 -0.00 0.04 -0.06 -0.00 0.06 -0.05 -0.04 -0.10 -0.05 37 1 -0.00 -0.04 -0.08 0.00 -0.03 -0.08 -0.04 0.00 0.00 38 1 0.00 0.04 -0.06 0.00 0.06 -0.05 -0.04 0.10 0.05 31 32 33 B2 A2 B1 Frequencies -- 698.6133 725.0468 744.7436 Red. masses -- 5.8860 2.9799 2.8886 Frc consts -- 1.6926 0.9230 0.9439 IR Inten -- 40.6863 0.0000 6.2775 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.18 -0.08 -0.03 0.00 0.00 -0.02 0.00 -0.00 2 6 0.00 -0.04 -0.01 -0.15 0.00 -0.00 -0.12 0.00 -0.00 3 6 -0.00 0.11 0.01 0.11 0.00 -0.00 0.10 0.00 -0.00 4 6 0.00 0.11 0.03 -0.10 0.00 0.00 -0.05 0.00 0.00 5 6 -0.00 0.03 0.01 0.15 0.00 0.00 0.14 -0.00 0.00 6 6 0.00 0.11 0.05 -0.09 -0.00 0.00 -0.05 -0.00 0.00 7 6 -0.00 0.09 0.09 0.11 -0.00 -0.00 0.10 -0.00 -0.00 8 1 -0.00 0.19 0.08 0.17 0.00 -0.00 0.02 0.00 -0.00 9 1 0.00 0.11 0.07 -0.34 -0.00 0.00 -0.38 -0.00 0.00 10 6 -0.00 -0.09 -0.09 0.02 0.00 -0.00 -0.06 -0.00 -0.00 11 6 0.00 -0.18 -0.17 -0.05 -0.00 -0.00 -0.04 0.00 0.00 12 6 0.00 -0.21 -0.00 0.00 -0.00 -0.00 0.20 0.00 -0.00 13 6 -0.00 -0.18 0.17 0.05 -0.00 0.00 -0.04 0.00 -0.00 14 6 -0.00 -0.09 0.09 -0.02 -0.00 0.00 -0.06 -0.00 -0.00 15 6 -0.00 0.03 -0.01 -0.15 -0.00 0.00 0.14 0.00 -0.00 16 6 0.00 0.11 -0.03 0.10 -0.00 -0.00 -0.05 0.00 0.00 17 6 -0.00 0.11 -0.01 -0.11 -0.00 -0.00 0.10 0.00 0.00 18 6 -0.00 -0.04 0.01 0.15 -0.00 -0.00 -0.12 0.00 0.00 19 6 -0.00 0.09 -0.09 -0.11 0.00 -0.00 0.10 -0.00 0.00 20 6 0.00 0.11 -0.05 0.09 0.00 0.00 -0.05 -0.00 -0.00 21 1 -0.00 0.11 -0.07 0.34 0.00 0.00 -0.38 -0.00 -0.00 22 1 -0.00 0.19 -0.08 -0.17 0.00 -0.00 0.02 0.00 0.00 23 6 -0.00 -0.18 0.08 0.03 -0.00 0.00 -0.02 0.00 -0.00 24 1 0.00 -0.19 0.07 -0.06 -0.17 0.07 0.06 0.16 -0.07 25 1 0.00 -0.17 0.07 -0.08 -0.00 0.00 0.08 0.00 -0.00 26 1 -0.00 -0.19 0.07 -0.06 0.17 -0.07 0.06 -0.16 0.07 27 1 0.00 0.18 -0.10 -0.19 -0.00 -0.00 0.01 0.00 0.00 28 1 -0.00 0.15 -0.02 0.33 0.00 -0.00 -0.41 -0.00 0.00 29 1 0.00 0.03 0.10 0.09 0.00 0.00 0.07 -0.00 0.00 30 1 -0.00 -0.10 0.16 -0.17 0.00 0.00 -0.16 0.00 -0.00 31 8 -0.00 0.20 0.00 -0.00 0.00 0.00 -0.05 -0.00 -0.00 32 1 -0.00 -0.10 -0.16 0.17 -0.00 -0.00 -0.16 0.00 0.00 33 1 0.00 0.03 -0.10 -0.09 -0.00 -0.00 0.07 -0.00 -0.00 34 1 0.00 0.15 0.02 -0.33 -0.00 -0.00 -0.41 -0.00 -0.00 35 1 -0.00 0.18 0.10 0.19 0.00 -0.00 0.01 0.00 -0.00 36 1 0.00 -0.19 -0.07 0.06 0.17 0.07 0.06 0.16 0.07 37 1 0.00 -0.17 -0.07 0.08 0.00 0.00 0.08 0.00 0.00 38 1 -0.00 -0.19 -0.07 0.06 -0.17 -0.07 0.06 -0.16 -0.07 34 35 36 A1 B2 A2 Frequencies -- 769.4355 803.2871 815.7545 Red. masses -- 4.3440 4.6528 1.3853 Frc consts -- 1.5152 1.7689 0.5432 IR Inten -- 0.0174 2.1756 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.18 0.09 -0.00 -0.15 -0.07 -0.02 0.00 0.00 2 6 0.00 -0.01 -0.00 0.00 0.04 0.01 -0.03 0.00 -0.00 3 6 0.00 -0.07 -0.08 0.00 -0.02 0.13 0.04 0.00 -0.00 4 6 0.00 -0.06 -0.13 0.00 -0.00 0.18 0.05 0.00 -0.00 5 6 -0.00 0.07 0.03 -0.00 -0.08 -0.04 -0.04 -0.00 0.00 6 6 -0.00 -0.12 0.01 0.00 0.11 -0.08 0.05 -0.00 0.00 7 6 -0.00 -0.11 -0.00 0.00 0.09 -0.09 0.04 -0.00 -0.00 8 1 0.00 -0.15 0.00 -0.00 0.04 -0.08 -0.28 0.00 -0.00 9 1 0.00 -0.22 -0.11 -0.00 0.23 0.07 -0.25 -0.00 0.00 10 6 -0.00 0.15 0.11 0.00 -0.05 -0.07 -0.05 -0.00 0.00 11 6 -0.00 0.09 0.00 0.00 0.09 0.14 0.06 -0.00 -0.00 12 6 0.00 0.00 -0.02 -0.00 0.10 -0.00 0.00 0.00 0.00 13 6 0.00 -0.09 0.00 0.00 0.09 -0.14 -0.06 0.00 -0.00 14 6 0.00 -0.15 0.11 -0.00 -0.05 0.07 0.05 0.00 0.00 15 6 0.00 -0.07 0.03 -0.00 -0.08 0.04 0.04 -0.00 0.00 16 6 -0.00 0.06 -0.13 0.00 -0.00 -0.18 -0.05 -0.00 -0.00 17 6 0.00 0.07 -0.08 0.00 -0.02 -0.13 -0.04 -0.00 -0.00 18 6 -0.00 0.01 -0.00 -0.00 0.04 -0.01 0.03 0.00 -0.00 19 6 0.00 0.11 -0.00 0.00 0.09 0.09 -0.04 0.00 0.00 20 6 0.00 0.12 0.01 0.00 0.11 0.08 -0.05 0.00 0.00 21 1 -0.00 0.22 -0.11 -0.00 0.23 -0.07 0.25 0.00 0.00 22 1 -0.00 0.15 0.00 -0.00 0.04 0.08 0.28 -0.00 0.00 23 6 -0.00 -0.18 0.09 -0.00 -0.15 0.07 0.02 -0.00 0.00 24 1 0.00 -0.21 0.08 0.00 -0.19 0.06 -0.04 -0.10 0.05 25 1 0.00 -0.17 0.07 -0.00 -0.13 0.05 -0.07 -0.00 -0.00 26 1 -0.00 -0.21 0.08 -0.00 -0.19 0.06 -0.04 0.10 -0.05 27 1 0.00 0.08 -0.09 -0.00 -0.08 -0.06 0.33 -0.00 0.00 28 1 -0.00 0.20 -0.11 -0.00 0.15 -0.16 0.30 0.00 -0.00 29 1 0.00 -0.22 0.11 0.00 -0.21 0.07 -0.17 0.00 0.00 30 1 -0.00 -0.03 0.00 -0.00 0.20 -0.15 0.29 0.00 -0.00 31 8 -0.00 -0.00 -0.02 0.00 -0.09 0.00 -0.00 -0.00 -0.00 32 1 0.00 0.03 0.00 -0.00 0.20 0.15 -0.29 -0.00 -0.00 33 1 0.00 0.22 0.11 -0.00 -0.21 -0.07 0.17 -0.00 0.00 34 1 -0.00 -0.20 -0.11 -0.00 0.15 0.16 -0.30 -0.00 -0.00 35 1 -0.00 -0.08 -0.09 -0.00 -0.08 0.06 -0.33 0.00 0.00 36 1 -0.00 0.21 0.08 0.00 -0.19 -0.06 0.04 0.10 0.05 37 1 -0.00 0.17 0.07 -0.00 -0.13 -0.05 0.07 -0.00 -0.00 38 1 0.00 0.21 0.08 -0.00 -0.19 -0.06 0.04 -0.10 -0.05 37 38 39 B1 A2 B1 Frequencies -- 834.3203 841.8786 843.3297 Red. masses -- 1.6171 1.2902 1.2769 Frc consts -- 0.6632 0.5388 0.5351 IR Inten -- 73.9474 0.0000 5.8500 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 2 6 0.02 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 3 6 -0.03 -0.00 0.00 0.04 -0.00 0.00 -0.06 -0.00 0.00 4 6 -0.04 -0.00 0.00 0.05 -0.00 0.00 -0.06 -0.00 0.00 5 6 0.10 -0.00 -0.00 0.03 -0.00 0.00 0.01 -0.00 -0.00 6 6 -0.08 0.00 -0.00 -0.07 0.00 -0.00 0.05 0.00 0.00 7 6 -0.05 0.00 -0.00 -0.05 0.00 -0.00 0.04 0.00 0.00 8 1 0.44 -0.00 -0.00 0.38 -0.00 -0.00 -0.26 0.00 0.00 9 1 0.34 0.00 -0.00 0.38 0.00 -0.00 -0.30 0.00 0.00 10 6 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 -0.00 -0.00 11 6 -0.04 0.00 -0.00 0.02 0.00 -0.00 -0.02 0.00 0.00 12 6 0.08 -0.00 0.00 -0.00 0.00 -0.00 0.03 0.00 0.00 13 6 -0.04 0.00 0.00 -0.02 -0.00 -0.00 -0.02 0.00 -0.00 14 6 -0.01 0.00 -0.00 0.02 -0.00 0.00 0.00 0.00 0.00 15 6 0.10 -0.00 0.00 -0.03 0.00 0.00 0.01 -0.00 0.00 16 6 -0.04 -0.00 -0.00 -0.05 0.00 0.00 -0.06 -0.00 -0.00 17 6 -0.03 -0.00 -0.00 -0.04 0.00 0.00 -0.06 -0.00 -0.00 18 6 0.02 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 19 6 -0.05 0.00 0.00 0.05 -0.00 -0.00 0.04 0.00 0.00 20 6 -0.08 0.00 0.00 0.07 -0.00 -0.00 0.05 0.00 0.00 21 1 0.34 0.00 0.00 -0.38 -0.00 -0.00 -0.30 0.00 0.00 22 1 0.44 -0.00 0.00 -0.38 0.00 -0.00 -0.26 0.00 0.00 23 6 0.02 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 24 1 -0.04 -0.11 0.05 0.00 0.01 -0.00 -0.01 -0.02 0.01 25 1 -0.07 -0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.00 0.00 26 1 -0.04 0.11 -0.05 0.00 -0.01 0.00 -0.01 0.02 -0.01 27 1 0.29 -0.00 -0.00 0.29 0.00 0.00 0.41 0.00 -0.00 28 1 0.16 0.00 -0.00 0.33 -0.00 0.00 0.39 0.00 -0.00 29 1 -0.10 0.00 -0.00 -0.01 -0.00 0.00 -0.03 -0.00 0.00 30 1 0.03 -0.00 0.00 0.06 -0.00 -0.00 0.02 -0.00 -0.00 31 8 -0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 32 1 0.03 -0.00 -0.00 -0.06 0.00 -0.00 0.02 -0.00 0.00 33 1 -0.10 0.00 0.00 0.01 0.00 0.00 -0.03 -0.00 -0.00 34 1 0.16 0.00 0.00 -0.33 0.00 0.00 0.39 0.00 0.00 35 1 0.29 -0.00 0.00 -0.29 -0.00 0.00 0.41 0.00 0.00 36 1 -0.04 -0.11 -0.05 -0.00 -0.01 -0.00 -0.01 -0.02 -0.01 37 1 -0.07 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 -0.00 -0.00 38 1 -0.04 0.11 0.05 -0.00 0.01 0.00 -0.01 0.02 0.01 40 41 42 A1 A2 B2 Frequencies -- 856.4885 873.7137 880.3362 Red. masses -- 5.6041 1.7707 4.0580 Frc consts -- 2.4222 0.7964 1.8529 IR Inten -- 0.0083 0.0000 7.0094 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.03 0.01 -0.00 0.00 -0.00 -0.03 -0.01 2 6 0.00 -0.04 -0.03 0.00 0.00 0.00 -0.00 0.02 0.03 3 6 -0.00 0.13 -0.15 -0.04 -0.00 0.00 0.00 -0.09 0.09 4 6 0.00 0.06 -0.15 -0.04 -0.00 0.00 0.00 -0.03 0.07 5 6 0.00 -0.01 -0.01 0.10 0.00 0.00 -0.00 0.03 0.03 6 6 -0.00 -0.08 0.18 -0.03 0.00 -0.00 0.00 0.05 -0.14 7 6 -0.00 -0.01 0.21 -0.01 -0.00 -0.00 0.00 -0.01 -0.16 8 1 0.00 0.18 0.20 0.13 -0.00 -0.00 -0.00 -0.17 -0.14 9 1 0.00 -0.14 0.12 -0.00 0.00 -0.00 -0.00 0.05 -0.15 10 6 -0.00 -0.14 -0.12 -0.10 0.00 0.00 0.00 0.11 0.16 11 6 0.00 -0.11 -0.03 0.10 0.00 0.00 -0.00 -0.05 -0.15 12 6 -0.00 -0.00 0.05 -0.00 -0.00 -0.00 -0.00 -0.04 -0.00 13 6 -0.00 0.11 -0.03 -0.10 -0.00 0.00 0.00 -0.05 0.15 14 6 0.00 0.14 -0.12 0.10 -0.00 0.00 0.00 0.11 -0.16 15 6 -0.00 0.01 -0.01 -0.10 -0.00 0.00 -0.00 0.03 -0.03 16 6 -0.00 -0.06 -0.15 0.04 0.00 0.00 0.00 -0.03 -0.07 17 6 0.00 -0.13 -0.15 0.04 0.00 0.00 0.00 -0.09 -0.09 18 6 -0.00 0.04 -0.03 -0.00 -0.00 0.00 -0.00 0.02 -0.03 19 6 0.00 0.01 0.21 0.01 -0.00 -0.00 0.00 -0.01 0.16 20 6 0.00 0.08 0.18 0.03 -0.00 -0.00 0.00 0.05 0.14 21 1 -0.00 0.14 0.12 0.00 -0.00 0.00 -0.00 0.05 0.15 22 1 -0.00 -0.18 0.20 -0.13 0.00 -0.00 -0.00 -0.17 0.14 23 6 -0.00 -0.07 0.03 -0.01 0.00 0.00 -0.00 -0.03 0.01 24 1 -0.00 -0.07 0.03 0.02 0.06 -0.03 -0.00 -0.01 0.02 25 1 0.00 -0.10 0.05 0.04 0.00 -0.00 0.00 -0.08 0.05 26 1 0.00 -0.07 0.03 0.02 -0.06 0.03 0.00 -0.01 0.02 27 1 -0.00 -0.23 -0.03 -0.32 0.00 -0.00 -0.00 -0.14 -0.03 28 1 0.00 0.05 -0.15 -0.13 -0.00 0.00 -0.00 0.02 -0.07 29 1 -0.00 0.25 -0.12 -0.10 0.00 -0.00 0.00 0.38 -0.16 30 1 0.00 0.08 -0.03 0.55 -0.00 0.00 0.00 -0.24 0.16 31 8 0.00 0.00 0.05 0.00 0.00 -0.00 0.00 0.05 0.00 32 1 -0.00 -0.08 -0.03 -0.55 0.00 0.00 0.00 -0.24 -0.16 33 1 0.00 -0.25 -0.12 0.10 0.00 0.00 0.00 0.38 0.16 34 1 -0.00 -0.05 -0.15 0.13 0.00 0.00 -0.00 0.02 0.07 35 1 -0.00 0.23 -0.03 0.32 -0.00 -0.00 -0.00 -0.14 0.03 36 1 0.00 0.07 0.03 -0.02 -0.06 -0.03 -0.00 -0.01 -0.02 37 1 -0.00 0.10 0.05 -0.04 -0.00 -0.00 0.00 -0.08 -0.05 38 1 -0.00 0.07 0.03 -0.02 0.06 0.03 0.00 -0.01 -0.02 43 44 45 B1 A2 B1 Frequencies -- 910.3565 964.5411 964.9516 Red. masses -- 2.1410 1.3131 1.3200 Frc consts -- 1.0454 0.7198 0.7241 IR Inten -- 11.5838 0.0000 0.9462 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 0.00 0.02 -0.00 0.00 -0.02 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 0.00 -0.00 -0.06 -0.00 0.00 0.06 -0.00 -0.00 4 6 0.01 0.00 -0.00 0.07 -0.00 -0.00 -0.07 0.00 -0.00 5 6 -0.06 0.00 -0.00 -0.02 -0.00 0.00 0.03 0.00 -0.00 6 6 0.01 -0.00 0.00 0.05 0.00 -0.00 -0.05 -0.00 -0.00 7 6 0.00 0.00 0.00 -0.04 0.00 -0.00 0.04 -0.00 0.00 8 1 -0.05 0.00 0.00 0.26 -0.00 -0.00 -0.27 -0.00 0.00 9 1 0.02 -0.00 0.00 -0.29 0.00 0.00 0.30 -0.00 -0.00 10 6 0.10 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 11 6 -0.16 -0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.00 12 6 0.15 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 13 6 -0.16 -0.00 -0.00 0.01 0.00 -0.00 0.01 -0.00 0.00 14 6 0.10 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 15 6 -0.06 0.00 0.00 0.02 0.00 0.00 0.03 0.00 -0.00 16 6 0.01 0.00 0.00 -0.07 0.00 0.00 -0.07 0.00 0.00 17 6 0.02 0.00 0.00 0.06 0.00 0.00 0.06 -0.00 0.00 18 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 19 6 0.00 0.00 -0.00 0.04 -0.00 -0.00 0.04 -0.00 -0.00 20 6 0.01 -0.00 -0.00 -0.05 -0.00 -0.00 -0.05 0.00 0.00 21 1 0.02 -0.00 -0.00 0.29 -0.00 0.00 0.30 -0.00 0.00 22 1 -0.05 0.00 -0.00 -0.26 0.00 -0.00 -0.27 -0.00 -0.00 23 6 -0.01 -0.00 -0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 24 1 0.01 0.03 -0.01 0.03 0.07 -0.04 0.03 0.07 -0.04 25 1 0.02 -0.00 0.00 0.05 0.00 -0.00 0.05 0.00 -0.00 26 1 0.01 -0.03 0.01 0.03 -0.07 0.04 0.03 -0.07 0.04 27 1 -0.17 -0.00 0.00 -0.34 0.00 0.00 -0.34 0.00 -0.00 28 1 0.00 0.00 0.00 0.40 0.00 -0.00 0.40 -0.00 -0.00 29 1 -0.14 -0.00 0.00 -0.14 -0.00 0.00 -0.12 0.00 -0.00 30 1 0.63 0.00 -0.00 -0.12 0.00 -0.00 -0.12 -0.00 0.00 31 8 -0.03 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 32 1 0.63 0.00 0.00 0.12 -0.00 -0.00 -0.12 0.00 0.00 33 1 -0.14 -0.00 -0.00 0.14 0.00 0.00 -0.12 0.00 -0.00 34 1 0.00 0.00 -0.00 -0.40 0.00 -0.00 0.40 -0.00 0.00 35 1 -0.17 -0.00 -0.00 0.34 -0.00 0.00 -0.34 0.00 -0.00 36 1 0.01 0.03 0.01 -0.03 -0.07 -0.04 0.03 0.07 0.04 37 1 0.02 -0.00 -0.00 -0.05 -0.00 -0.00 0.05 0.00 0.00 38 1 0.01 -0.03 -0.01 -0.03 0.07 0.04 0.03 -0.07 -0.04 46 47 48 A2 B1 A1 Frequencies -- 976.5135 976.6634 979.0063 Red. masses -- 1.3730 1.3738 4.0495 Frc consts -- 0.7714 0.7721 2.2868 IR Inten -- 0.0000 0.0050 0.1964 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 -0.02 0.03 2 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.03 3 6 0.06 -0.00 0.00 0.06 -0.00 0.00 0.00 0.00 -0.01 4 6 -0.05 0.00 -0.00 -0.06 0.00 -0.00 -0.00 0.01 -0.02 5 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.04 6 6 0.07 -0.00 0.00 0.07 -0.00 0.00 -0.00 0.03 -0.05 7 6 -0.07 0.00 -0.00 -0.07 -0.00 0.00 0.00 0.00 -0.05 8 1 0.41 0.00 -0.00 0.41 0.00 0.00 -0.00 -0.06 -0.05 9 1 -0.38 0.00 0.00 -0.38 -0.00 -0.00 0.00 0.01 -0.08 10 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.09 11 6 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.16 -0.23 12 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.12 13 6 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.16 -0.23 14 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.09 15 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.04 16 6 0.05 -0.00 -0.00 -0.06 0.00 0.00 0.00 -0.01 -0.02 17 6 -0.06 0.00 0.00 0.06 -0.00 -0.00 -0.00 -0.00 -0.01 18 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.03 19 6 0.07 -0.00 -0.00 -0.07 -0.00 -0.00 -0.00 -0.00 -0.05 20 6 -0.07 0.00 0.00 0.07 -0.00 -0.00 0.00 -0.03 -0.05 21 1 0.38 -0.00 0.00 -0.38 -0.00 -0.00 -0.00 -0.01 -0.08 22 1 -0.41 -0.00 -0.00 0.41 0.00 -0.00 0.00 0.06 -0.05 23 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 0.03 24 1 0.00 0.01 -0.00 -0.00 -0.01 0.00 0.02 -0.12 -0.02 25 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.17 -0.12 26 1 0.00 -0.01 0.00 -0.00 0.01 -0.00 -0.02 -0.12 -0.02 27 1 0.30 0.00 0.00 -0.30 0.00 -0.00 -0.00 -0.02 0.02 28 1 -0.28 -0.00 -0.00 0.29 0.00 0.00 -0.00 0.02 -0.02 29 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.33 0.09 30 1 0.03 0.00 -0.00 -0.04 0.00 -0.00 -0.00 0.33 -0.25 31 8 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.22 32 1 -0.03 -0.00 -0.00 -0.04 -0.00 -0.00 0.00 -0.33 -0.25 33 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.33 0.09 34 1 0.28 0.00 -0.00 0.29 0.00 -0.00 0.00 -0.02 -0.02 35 1 -0.30 -0.00 0.00 -0.30 0.00 0.00 -0.00 0.02 0.02 36 1 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.02 0.12 -0.02 37 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.17 -0.12 38 1 -0.00 0.01 0.00 -0.00 0.01 0.00 0.02 0.12 -0.02 49 50 51 B2 A1 A2 Frequencies -- 1006.8589 1008.4323 1019.2455 Red. masses -- 1.4232 1.4603 1.1895 Frc consts -- 0.8500 0.8750 0.7281 IR Inten -- 29.3870 1.2574 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.05 -0.09 0.00 -0.05 0.09 0.00 -0.00 0.00 2 6 0.00 0.02 -0.03 -0.00 -0.02 0.03 -0.00 -0.00 0.00 3 6 -0.00 -0.01 0.03 0.00 0.01 -0.03 -0.01 0.00 -0.00 4 6 0.00 0.01 0.03 -0.00 -0.01 -0.03 0.02 -0.00 -0.00 5 6 0.00 0.01 -0.02 0.00 -0.01 0.01 -0.03 -0.00 0.00 6 6 -0.00 -0.02 -0.01 -0.00 0.02 0.02 0.01 0.00 -0.00 7 6 0.00 -0.03 0.05 -0.00 0.03 -0.05 -0.00 -0.00 -0.00 8 1 -0.00 -0.07 0.06 0.00 0.08 -0.06 0.04 -0.00 -0.00 9 1 0.00 -0.09 -0.10 0.00 0.10 0.12 -0.07 -0.00 -0.00 10 6 -0.00 0.01 0.01 0.00 -0.01 -0.02 0.08 0.00 0.00 11 6 -0.00 -0.01 -0.01 -0.00 0.02 0.03 0.01 -0.00 -0.00 12 6 -0.00 0.01 0.00 -0.00 0.00 -0.02 0.00 -0.00 0.00 13 6 -0.00 -0.01 0.01 0.00 -0.02 0.03 -0.01 0.00 -0.00 14 6 -0.00 0.01 -0.01 0.00 0.01 -0.02 -0.08 -0.00 0.00 15 6 0.00 0.01 0.02 -0.00 0.01 0.01 0.03 0.00 0.00 16 6 0.00 0.01 -0.03 0.00 0.01 -0.03 -0.02 0.00 -0.00 17 6 -0.00 -0.01 -0.03 -0.00 -0.01 -0.03 0.01 -0.00 -0.00 18 6 0.00 0.02 0.03 0.00 0.02 0.03 0.00 0.00 0.00 19 6 0.00 -0.03 -0.05 -0.00 -0.03 -0.05 0.00 0.00 -0.00 20 6 -0.00 -0.02 0.01 0.00 -0.02 0.02 -0.01 -0.00 -0.00 21 1 0.00 -0.09 0.10 -0.00 -0.10 0.12 0.07 0.00 -0.00 22 1 -0.00 -0.07 -0.06 -0.00 -0.08 -0.06 -0.04 0.00 -0.00 23 6 -0.00 0.05 0.09 -0.00 0.05 0.09 -0.00 0.00 0.00 24 1 0.04 -0.30 -0.06 0.04 -0.30 -0.06 0.00 0.01 -0.00 25 1 0.00 0.41 -0.28 -0.00 0.41 -0.28 0.00 0.00 -0.00 26 1 -0.04 -0.30 -0.06 -0.04 -0.30 -0.06 0.00 -0.01 0.00 27 1 0.00 -0.03 -0.01 0.00 -0.03 -0.01 -0.05 -0.00 -0.00 28 1 -0.00 0.07 -0.03 -0.00 0.07 -0.03 0.11 0.00 0.00 29 1 0.00 -0.00 -0.01 -0.00 0.04 -0.02 0.60 -0.00 0.00 30 1 0.00 -0.06 0.01 -0.00 -0.08 0.04 0.33 0.00 -0.00 31 8 0.00 0.00 -0.00 0.00 -0.00 -0.03 -0.00 0.00 0.00 32 1 0.00 -0.06 -0.01 0.00 0.08 0.04 -0.33 -0.00 -0.00 33 1 0.00 -0.00 0.01 0.00 -0.04 -0.02 -0.60 0.00 0.00 34 1 -0.00 0.07 0.03 0.00 -0.07 -0.03 -0.11 -0.00 0.00 35 1 0.00 -0.03 0.01 -0.00 0.03 -0.01 0.05 0.00 -0.00 36 1 0.04 -0.30 0.06 -0.04 0.30 -0.06 -0.00 -0.01 -0.00 37 1 0.00 0.41 0.28 0.00 -0.41 -0.28 -0.00 -0.00 -0.00 38 1 -0.04 -0.30 0.06 0.04 0.30 -0.06 -0.00 0.01 0.00 52 53 54 B1 B2 A1 Frequencies -- 1027.7533 1038.0223 1038.2499 Red. masses -- 1.1867 2.7772 2.7715 Frc consts -- 0.7385 1.7631 1.7602 IR Inten -- 51.8349 11.4628 0.4837 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.00 -0.00 0.02 2 6 0.00 -0.00 0.00 0.00 -0.02 -0.00 0.00 -0.02 -0.00 3 6 0.01 0.00 -0.00 0.00 0.07 -0.13 0.00 0.07 -0.13 4 6 -0.02 0.00 -0.00 0.00 -0.04 0.13 -0.00 -0.04 0.13 5 6 0.02 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.01 0.00 6 6 -0.01 0.00 0.00 0.00 0.08 -0.12 0.00 0.08 -0.12 7 6 0.00 0.00 -0.00 -0.00 -0.03 0.13 -0.00 -0.03 0.13 8 1 -0.03 0.00 -0.00 0.00 -0.25 0.15 0.00 -0.25 0.15 9 1 0.07 0.00 0.00 -0.00 -0.07 -0.31 -0.00 -0.06 -0.30 10 6 -0.08 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 11 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.01 12 6 -0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 13 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.01 14 6 -0.08 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 15 6 0.02 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.00 16 6 -0.02 0.00 0.00 0.00 -0.04 -0.13 0.00 0.04 0.13 17 6 0.01 0.00 0.00 0.00 0.07 0.13 -0.00 -0.07 -0.13 18 6 0.00 -0.00 -0.00 0.00 -0.02 0.00 -0.00 0.02 -0.00 19 6 0.00 0.00 0.00 -0.00 -0.03 -0.13 0.00 0.03 0.13 20 6 -0.01 0.00 -0.00 0.00 0.08 0.12 -0.00 -0.08 -0.12 21 1 0.07 0.00 -0.00 -0.00 -0.07 0.31 0.00 0.06 -0.30 22 1 -0.03 0.00 0.00 0.00 -0.25 -0.15 -0.00 0.25 0.15 23 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 0.00 0.00 0.02 24 1 0.00 0.00 -0.00 -0.01 0.08 0.01 0.01 -0.08 -0.01 25 1 0.00 -0.00 0.00 0.00 -0.07 0.05 -0.00 0.07 -0.05 26 1 0.00 -0.00 0.00 0.01 0.08 0.01 -0.01 -0.08 -0.01 27 1 -0.04 -0.00 0.00 -0.00 -0.06 0.31 0.00 0.07 -0.31 28 1 0.10 -0.00 0.00 -0.00 -0.29 -0.16 -0.00 0.29 0.16 29 1 0.60 -0.00 0.00 0.00 0.03 -0.00 -0.00 -0.02 -0.00 30 1 0.34 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.02 0.01 31 8 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 32 1 0.34 0.00 0.00 -0.00 0.01 -0.00 0.00 0.02 0.01 33 1 0.60 -0.00 -0.00 0.00 0.03 0.00 0.00 0.02 -0.00 34 1 0.10 -0.00 -0.00 -0.00 -0.29 0.16 0.00 -0.29 0.16 35 1 -0.04 -0.00 -0.00 -0.00 -0.06 -0.31 -0.00 -0.07 -0.31 36 1 0.00 0.00 0.00 -0.01 0.08 -0.01 -0.01 0.08 -0.01 37 1 0.00 -0.00 -0.00 0.00 -0.07 -0.05 0.00 -0.07 -0.05 38 1 0.00 -0.00 -0.00 0.01 0.08 -0.01 0.01 0.08 -0.01 55 56 57 B1 A2 B2 Frequencies -- 1063.2161 1063.2239 1101.4895 Red. masses -- 1.5474 1.5476 2.5825 Frc consts -- 1.0306 1.0308 1.8461 IR Inten -- 7.3620 0.0000 607.7514 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.00 -0.00 0.11 0.00 -0.00 -0.00 -0.02 0.00 2 6 -0.10 0.00 -0.00 -0.10 -0.00 -0.00 0.00 0.02 0.01 3 6 0.03 0.00 -0.00 0.03 0.00 -0.00 0.00 0.03 -0.01 4 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 5 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.07 -0.03 6 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 7 6 0.03 -0.00 0.00 0.03 -0.00 0.00 -0.00 0.02 0.03 8 1 -0.10 -0.00 0.00 -0.10 -0.00 0.00 -0.00 0.06 0.03 9 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.03 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.03 0.01 11 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.04 -0.08 12 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.32 -0.00 13 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.04 0.08 14 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.03 -0.01 15 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.07 0.03 16 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 17 6 0.03 0.00 0.00 -0.03 -0.00 -0.00 -0.00 0.03 0.01 18 6 -0.10 0.00 -0.00 0.10 0.00 -0.00 0.00 0.02 -0.01 19 6 0.03 -0.00 -0.00 -0.03 0.00 0.00 -0.00 0.02 -0.03 20 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 21 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.03 22 1 -0.10 -0.00 -0.00 0.10 0.00 0.00 0.00 0.06 -0.03 23 6 0.11 0.00 0.00 -0.11 -0.00 0.00 -0.00 -0.02 -0.00 24 1 -0.13 -0.36 0.22 0.13 0.36 -0.22 -0.00 0.01 0.01 25 1 -0.23 0.00 -0.00 0.23 -0.00 0.00 0.00 -0.05 0.03 26 1 -0.13 0.36 -0.22 0.13 -0.36 0.22 0.00 0.01 0.01 27 1 -0.14 0.00 0.00 0.14 -0.00 0.00 0.00 0.03 0.02 28 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.09 0.02 29 1 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.14 -0.01 30 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.61 0.14 31 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.03 -0.00 32 1 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.61 -0.14 33 1 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.14 0.01 34 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.09 -0.02 35 1 -0.14 0.00 -0.00 -0.14 0.00 0.00 -0.00 0.03 -0.02 36 1 -0.13 -0.36 -0.22 -0.13 -0.36 -0.22 -0.00 0.01 -0.01 37 1 -0.23 0.00 0.00 -0.23 0.00 0.00 0.00 -0.05 -0.03 38 1 -0.13 0.36 0.22 -0.13 0.36 0.22 0.00 0.01 -0.01 58 59 60 B2 A1 B2 Frequencies -- 1141.9267 1142.4440 1205.8607 Red. masses -- 1.4115 1.3774 1.2301 Frc consts -- 1.0845 1.0592 1.0539 IR Inten -- 9.0721 11.5111 65.9631 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.03 0.00 -0.00 0.03 -0.00 -0.01 -0.00 2 6 -0.00 -0.00 -0.03 -0.00 -0.00 -0.03 -0.00 0.03 0.02 3 6 0.00 -0.07 -0.00 -0.00 -0.07 -0.00 0.00 -0.00 -0.04 4 6 -0.00 0.04 0.05 0.00 0.04 0.05 -0.00 0.03 -0.02 5 6 0.00 0.05 -0.02 -0.00 0.04 -0.02 0.00 -0.06 -0.01 6 6 0.00 -0.05 0.00 -0.00 -0.05 0.00 0.00 -0.00 0.02 7 6 -0.00 0.04 0.02 0.00 0.04 0.02 -0.00 -0.02 0.03 8 1 0.00 0.35 -0.01 -0.00 0.35 -0.01 0.00 -0.28 0.06 9 1 0.00 -0.23 -0.23 -0.00 -0.23 -0.23 -0.00 0.16 0.22 10 6 0.00 0.01 -0.01 0.00 0.00 -0.01 -0.00 0.01 0.03 11 6 0.00 -0.00 0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.00 12 6 -0.00 -0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 13 6 0.00 -0.00 -0.01 0.00 0.01 0.00 0.00 -0.00 0.00 14 6 0.00 0.01 0.01 -0.00 -0.00 -0.01 -0.00 0.01 -0.03 15 6 0.00 0.05 0.02 0.00 -0.04 -0.02 0.00 -0.06 0.01 16 6 -0.00 0.04 -0.05 -0.00 -0.04 0.05 -0.00 0.03 0.02 17 6 0.00 -0.07 0.00 0.00 0.07 -0.00 0.00 -0.00 0.04 18 6 -0.00 -0.00 0.03 0.00 0.00 -0.03 -0.00 0.03 -0.02 19 6 -0.00 0.04 -0.02 -0.00 -0.04 0.02 -0.00 -0.02 -0.03 20 6 0.00 -0.05 -0.00 0.00 0.05 0.00 0.00 -0.00 -0.02 21 1 0.00 -0.23 0.23 0.00 0.23 -0.23 -0.00 0.16 -0.22 22 1 -0.00 0.35 0.01 0.00 -0.35 -0.01 0.00 -0.28 -0.06 23 6 0.00 -0.00 -0.03 -0.00 0.00 0.03 -0.00 -0.01 0.00 24 1 -0.02 0.07 0.01 0.02 -0.06 -0.01 0.00 -0.02 0.00 25 1 -0.00 -0.07 0.04 0.00 0.07 -0.04 0.00 -0.03 0.02 26 1 0.02 0.07 0.01 -0.02 -0.06 -0.01 -0.00 -0.02 0.00 27 1 -0.00 -0.27 0.26 0.00 0.27 -0.25 0.00 -0.19 0.28 28 1 -0.00 0.29 -0.03 0.00 -0.30 0.02 0.00 0.41 0.07 29 1 -0.00 -0.07 0.01 0.00 0.08 -0.01 -0.00 0.17 -0.03 30 1 -0.00 -0.08 -0.00 0.00 0.11 -0.01 0.00 0.12 -0.01 31 8 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 32 1 -0.00 -0.08 0.00 -0.00 -0.11 -0.01 0.00 0.12 0.01 33 1 -0.00 -0.07 -0.01 -0.00 -0.08 -0.01 -0.00 0.17 0.03 34 1 -0.00 0.29 0.03 -0.00 0.30 0.02 0.00 0.41 -0.07 35 1 -0.00 -0.27 -0.26 -0.00 -0.27 -0.25 0.00 -0.19 -0.28 36 1 -0.02 0.07 -0.01 -0.02 0.06 -0.01 0.00 -0.02 -0.00 37 1 -0.00 -0.07 -0.04 -0.00 -0.07 -0.04 0.00 -0.03 -0.02 38 1 0.02 0.07 -0.01 0.02 0.06 -0.01 -0.00 -0.02 -0.00 61 62 63 A1 A1 B2 Frequencies -- 1206.9032 1230.6738 1231.7049 Red. masses -- 1.2396 3.0351 1.8093 Frc consts -- 1.0638 2.7084 1.6172 IR Inten -- 2.6719 0.1124 14.6429 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.02 0.01 0.00 -0.09 -0.03 -0.00 -0.04 -0.01 2 6 0.00 -0.04 -0.02 0.00 0.24 0.07 0.00 0.11 0.02 3 6 -0.00 0.00 0.04 0.00 0.05 0.04 -0.00 -0.01 0.02 4 6 -0.00 -0.03 0.02 -0.00 -0.07 -0.06 -0.00 -0.02 -0.01 5 6 0.00 0.06 0.01 -0.00 0.02 -0.03 0.00 0.12 -0.01 6 6 0.00 0.00 -0.02 -0.00 -0.08 0.04 0.00 -0.00 0.06 7 6 -0.00 0.02 -0.03 0.00 0.03 0.02 -0.00 -0.03 -0.02 8 1 0.00 0.29 -0.06 -0.00 -0.14 0.05 0.00 -0.36 0.02 9 1 0.00 -0.17 -0.23 0.00 -0.25 -0.17 0.00 0.01 0.07 10 6 -0.00 -0.01 -0.03 0.00 0.02 0.00 -0.00 0.01 -0.04 11 6 0.00 -0.00 0.00 -0.00 0.02 -0.01 0.00 -0.00 0.00 12 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.03 -0.00 13 6 -0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.00 -0.00 14 6 0.00 0.01 -0.03 -0.00 -0.02 0.00 -0.00 0.01 0.04 15 6 -0.00 -0.06 0.01 0.00 -0.02 -0.03 0.00 0.12 0.01 16 6 0.00 0.03 0.02 0.00 0.07 -0.06 -0.00 -0.02 0.01 17 6 0.00 -0.00 0.04 -0.00 -0.05 0.04 -0.00 -0.01 -0.02 18 6 -0.00 0.04 -0.02 0.00 -0.24 0.07 0.00 0.11 -0.02 19 6 0.00 -0.02 -0.03 -0.00 -0.03 0.02 -0.00 -0.03 0.02 20 6 -0.00 -0.00 -0.02 0.00 0.08 0.04 0.00 -0.00 -0.06 21 1 -0.00 0.17 -0.23 -0.00 0.25 -0.17 0.00 0.01 -0.07 22 1 -0.00 -0.29 -0.06 0.00 0.14 0.05 0.00 -0.36 -0.02 23 6 0.00 -0.02 0.01 -0.00 0.09 -0.03 -0.00 -0.04 0.01 24 1 0.00 -0.02 0.00 0.02 0.13 -0.05 -0.01 -0.05 0.02 25 1 0.00 -0.03 0.02 0.00 0.20 -0.12 0.00 -0.10 0.06 26 1 -0.00 -0.02 0.00 -0.02 0.13 -0.05 0.01 -0.05 0.02 27 1 -0.00 -0.19 0.29 0.00 0.11 -0.19 0.00 -0.21 0.23 28 1 -0.00 0.40 0.07 -0.00 0.33 -0.03 0.00 -0.23 -0.02 29 1 0.00 0.15 -0.03 -0.00 0.15 0.00 -0.00 -0.33 0.05 30 1 0.00 0.08 -0.01 0.00 0.15 -0.02 -0.00 -0.23 0.01 31 8 0.00 0.00 0.01 0.00 -0.00 0.01 0.00 0.01 0.00 32 1 -0.00 -0.08 -0.01 -0.00 -0.15 -0.02 -0.00 -0.23 -0.01 33 1 -0.00 -0.15 -0.03 0.00 -0.15 0.00 -0.00 -0.33 -0.05 34 1 0.00 -0.40 0.07 0.00 -0.33 -0.03 0.00 -0.23 0.02 35 1 0.00 0.19 0.29 -0.00 -0.11 -0.19 0.00 -0.21 -0.23 36 1 -0.00 0.02 0.00 -0.02 -0.13 -0.05 -0.01 -0.05 -0.02 37 1 -0.00 0.03 0.02 -0.00 -0.20 -0.12 0.00 -0.10 -0.06 38 1 0.00 0.02 0.00 0.02 -0.13 -0.05 0.01 -0.05 -0.02 64 65 66 B2 A1 A1 Frequencies -- 1232.6529 1234.4966 1294.2301 Red. masses -- 2.8595 1.7798 2.4128 Frc consts -- 2.5599 1.5981 2.3812 IR Inten -- 1.2353 0.5359 0.0476 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 -0.03 0.00 0.01 0.01 -0.00 0.00 0.02 2 6 -0.00 0.19 0.07 -0.00 -0.02 -0.02 -0.00 -0.01 -0.07 3 6 0.00 0.07 0.02 0.00 -0.04 0.01 0.00 0.05 0.02 4 6 0.00 -0.06 -0.07 0.00 0.02 0.03 -0.00 -0.07 0.03 5 6 -0.00 -0.08 -0.02 -0.00 0.14 0.01 0.00 -0.09 -0.14 6 6 0.00 -0.10 -0.01 -0.00 0.05 0.05 0.00 0.01 0.02 7 6 0.00 0.06 0.04 0.00 -0.05 -0.04 -0.00 -0.03 0.05 8 1 -0.00 0.16 0.04 -0.00 -0.34 -0.01 0.00 0.20 0.02 9 1 -0.00 -0.33 -0.31 0.00 0.16 0.19 0.00 0.15 0.21 10 6 0.00 0.01 0.05 0.00 -0.00 -0.05 -0.00 0.10 0.04 11 6 0.00 0.02 -0.00 0.00 -0.02 -0.00 0.00 0.07 -0.03 12 6 -0.00 -0.03 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 13 6 0.00 0.02 0.00 -0.00 0.02 -0.00 0.00 -0.07 -0.03 14 6 -0.00 0.01 -0.05 -0.00 0.00 -0.05 -0.00 -0.10 0.04 15 6 -0.00 -0.08 0.02 0.00 -0.14 0.01 -0.00 0.09 -0.14 16 6 0.00 -0.06 0.07 -0.00 -0.02 0.03 0.00 0.07 0.03 17 6 0.00 0.07 -0.02 -0.00 0.04 0.01 -0.00 -0.05 0.02 18 6 -0.00 0.19 -0.07 0.00 0.02 -0.02 0.00 0.01 -0.07 19 6 0.00 0.06 -0.04 -0.00 0.05 -0.04 0.00 0.03 0.05 20 6 0.00 -0.10 0.01 0.00 -0.05 0.05 -0.00 -0.01 0.02 21 1 -0.00 -0.33 0.31 -0.00 -0.16 0.19 -0.00 -0.15 0.21 22 1 -0.00 0.16 -0.04 0.00 0.34 -0.01 0.00 -0.20 0.02 23 6 0.00 -0.08 0.03 -0.00 -0.01 0.01 0.00 -0.00 0.02 24 1 -0.01 -0.11 0.04 -0.00 -0.02 0.01 0.02 -0.07 -0.02 25 1 -0.00 -0.14 0.09 0.00 -0.00 -0.00 -0.00 0.02 -0.01 26 1 0.01 -0.11 0.04 0.00 -0.02 0.01 -0.02 -0.07 -0.02 27 1 -0.00 0.04 0.02 0.00 0.18 -0.16 0.00 -0.10 0.08 28 1 -0.00 -0.17 0.06 0.00 0.10 0.05 -0.00 -0.07 0.02 29 1 -0.00 0.22 -0.05 -0.00 0.39 -0.06 0.00 0.23 0.05 30 1 -0.00 0.20 -0.01 0.00 0.25 -0.02 -0.00 0.49 -0.08 31 8 -0.00 0.00 0.00 -0.00 -0.00 0.02 0.00 -0.00 0.04 32 1 -0.00 0.20 0.01 -0.00 -0.25 -0.02 0.00 -0.49 -0.08 33 1 -0.00 0.22 0.05 0.00 -0.39 -0.06 -0.00 -0.23 0.05 34 1 -0.00 -0.17 -0.06 -0.00 -0.10 0.05 0.00 0.07 0.02 35 1 -0.00 0.04 -0.02 -0.00 -0.18 -0.16 0.00 0.10 0.08 36 1 -0.01 -0.11 -0.04 0.00 0.02 0.01 -0.02 0.07 -0.02 37 1 0.00 -0.14 -0.09 -0.00 0.00 -0.00 0.00 -0.02 -0.01 38 1 0.01 -0.11 -0.04 -0.00 0.02 0.01 0.02 0.07 -0.02 67 68 69 B2 B2 A1 Frequencies -- 1310.6982 1329.4297 1335.8310 Red. masses -- 4.2939 1.6395 2.9613 Frc consts -- 4.3461 1.7072 3.1134 IR Inten -- 44.2874 22.1160 0.5121 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.03 -0.00 -0.01 0.02 -0.00 0.01 -0.04 2 6 0.00 -0.02 0.13 0.00 0.03 -0.07 -0.00 -0.06 0.17 3 6 -0.00 -0.08 -0.07 -0.00 0.01 0.03 0.00 -0.03 -0.08 4 6 0.00 0.12 -0.05 -0.00 -0.05 0.01 -0.00 0.10 -0.02 5 6 0.00 0.05 0.22 0.00 0.01 -0.03 0.00 -0.07 0.07 6 6 -0.00 -0.03 -0.06 -0.00 0.03 0.03 0.00 -0.07 -0.09 7 6 -0.00 0.09 -0.06 -0.00 -0.03 0.01 0.00 0.10 -0.01 8 1 0.00 -0.28 -0.02 0.00 -0.08 0.02 -0.00 0.13 -0.02 9 1 -0.00 -0.17 -0.24 -0.00 -0.06 -0.08 0.00 0.16 0.20 10 6 -0.00 -0.09 -0.11 -0.00 0.03 -0.08 0.00 0.04 -0.01 11 6 0.00 -0.07 0.06 -0.00 -0.03 0.09 0.00 0.06 -0.01 12 6 0.00 0.12 -0.00 0.00 -0.02 0.00 -0.00 0.00 -0.01 13 6 0.00 -0.07 -0.06 -0.00 -0.03 -0.09 -0.00 -0.06 -0.01 14 6 -0.00 -0.09 0.11 -0.00 0.03 0.08 -0.00 -0.04 -0.01 15 6 0.00 0.05 -0.22 0.00 0.01 0.03 -0.00 0.07 0.07 16 6 0.00 0.12 0.05 -0.00 -0.05 -0.01 0.00 -0.10 -0.02 17 6 -0.00 -0.08 0.07 -0.00 0.01 -0.03 -0.00 0.03 -0.08 18 6 0.00 -0.02 -0.13 0.00 0.03 0.07 0.00 0.06 0.17 19 6 -0.00 0.09 0.06 -0.00 -0.03 -0.01 -0.00 -0.10 -0.01 20 6 -0.00 -0.03 0.06 -0.00 0.03 -0.03 -0.00 0.07 -0.09 21 1 -0.00 -0.17 0.24 -0.00 -0.06 0.08 -0.00 -0.16 0.20 22 1 0.00 -0.28 0.02 0.00 -0.08 -0.02 0.00 -0.13 -0.02 23 6 -0.00 0.00 0.03 -0.00 -0.01 -0.02 0.00 -0.01 -0.04 24 1 0.04 -0.10 -0.05 -0.03 0.04 0.03 -0.07 0.10 0.08 25 1 -0.00 0.06 -0.03 0.00 -0.05 0.03 -0.00 -0.10 0.06 26 1 -0.04 -0.10 -0.05 0.03 0.04 0.03 0.07 0.10 0.08 27 1 0.00 -0.04 0.03 0.00 0.07 -0.11 0.00 0.06 -0.13 28 1 0.00 -0.05 0.03 -0.00 0.10 0.01 -0.00 0.21 0.01 29 1 -0.00 0.36 0.11 0.00 0.53 0.08 0.00 0.31 -0.01 30 1 0.00 -0.01 -0.06 0.00 -0.36 -0.07 0.00 0.33 -0.04 31 8 0.00 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 32 1 -0.00 -0.01 0.06 0.00 -0.36 0.07 -0.00 -0.33 -0.04 33 1 -0.00 0.36 -0.11 0.00 0.53 -0.08 -0.00 -0.31 -0.01 34 1 0.00 -0.05 -0.03 -0.00 0.10 -0.01 0.00 -0.21 0.01 35 1 0.00 -0.04 -0.03 0.00 0.07 0.11 -0.00 -0.06 -0.13 36 1 0.04 -0.10 0.05 -0.03 0.04 -0.03 0.07 -0.10 0.08 37 1 -0.00 0.06 0.03 0.00 -0.05 -0.03 0.00 0.10 0.06 38 1 -0.04 -0.10 0.05 0.03 0.04 -0.03 -0.07 -0.10 0.08 70 71 72 A1 B2 A1 Frequencies -- 1346.3915 1346.9723 1358.7108 Red. masses -- 1.4158 1.5489 1.3599 Frc consts -- 1.5122 1.6557 1.4792 IR Inten -- 0.6060 0.0024 3.9730 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.01 -0.00 0.01 -0.03 -0.00 -0.01 0.01 2 6 -0.00 0.01 -0.02 0.00 -0.03 0.09 -0.00 0.01 -0.03 3 6 0.00 -0.02 -0.03 -0.00 0.01 -0.01 -0.00 -0.02 -0.02 4 6 0.00 -0.00 -0.01 -0.00 0.03 -0.00 0.00 -0.01 0.00 5 6 0.00 -0.02 0.06 0.00 -0.02 -0.05 -0.00 -0.03 0.06 6 6 0.00 0.01 0.01 -0.00 -0.04 -0.04 -0.00 0.00 0.00 7 6 -0.00 0.03 -0.01 -0.00 0.01 0.00 0.00 0.03 0.00 8 1 0.00 -0.25 0.03 0.00 0.30 -0.03 -0.00 -0.22 0.03 9 1 0.00 -0.13 -0.16 -0.00 0.21 0.28 0.00 -0.13 -0.16 10 6 -0.00 0.02 -0.08 -0.00 0.05 -0.02 0.00 -0.01 0.05 11 6 0.00 0.01 0.07 0.00 0.01 0.04 0.00 0.05 -0.07 12 6 -0.00 -0.00 -0.00 -0.00 -0.06 0.00 0.00 0.00 -0.00 13 6 -0.00 -0.01 0.07 0.00 0.01 -0.04 0.00 -0.05 -0.07 14 6 0.00 -0.02 -0.08 -0.00 0.05 0.02 -0.00 0.01 0.05 15 6 -0.00 0.02 0.06 0.00 -0.02 0.05 0.00 0.03 0.06 16 6 -0.00 0.00 -0.01 -0.00 0.03 0.00 -0.00 0.01 0.00 17 6 -0.00 0.02 -0.03 0.00 0.01 0.01 0.00 0.02 -0.02 18 6 0.00 -0.01 -0.02 0.00 -0.03 -0.09 0.00 -0.01 -0.03 19 6 0.00 -0.03 -0.01 0.00 0.01 -0.00 -0.00 -0.03 0.00 20 6 -0.00 -0.01 0.01 -0.00 -0.04 0.04 0.00 -0.00 0.00 21 1 -0.00 0.13 -0.16 -0.00 0.21 -0.28 -0.00 0.13 -0.16 22 1 -0.00 0.25 0.03 -0.00 0.30 0.03 0.00 0.22 0.03 23 6 0.00 0.01 0.01 0.00 0.01 0.03 0.00 0.01 0.01 24 1 0.01 -0.02 -0.02 0.04 -0.06 -0.05 0.02 -0.03 -0.02 25 1 -0.00 0.02 -0.00 -0.00 0.05 -0.03 -0.00 0.01 -0.00 26 1 -0.01 -0.02 -0.02 -0.04 -0.06 -0.05 -0.02 -0.03 -0.02 27 1 0.00 -0.15 0.19 -0.00 -0.13 0.20 -0.00 -0.14 0.18 28 1 0.00 -0.20 -0.03 -0.00 -0.30 -0.03 0.00 -0.24 -0.03 29 1 -0.00 -0.21 -0.08 0.00 0.15 0.02 0.00 0.48 0.05 30 1 -0.00 0.47 0.03 0.00 -0.27 -0.02 -0.00 -0.19 -0.06 31 8 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.01 32 1 0.00 -0.47 0.03 0.00 -0.27 0.02 0.00 0.19 -0.06 33 1 0.00 0.21 -0.08 0.00 0.15 -0.02 -0.00 -0.48 0.05 34 1 -0.00 0.20 -0.03 -0.00 -0.30 0.03 -0.00 0.24 -0.03 35 1 -0.00 0.15 0.19 -0.00 -0.13 -0.20 0.00 0.14 0.18 36 1 -0.01 0.02 -0.02 0.04 -0.06 0.05 -0.02 0.03 -0.02 37 1 0.00 -0.02 -0.00 -0.00 0.05 0.03 0.00 -0.01 -0.00 38 1 0.01 0.02 -0.02 -0.04 -0.06 0.05 0.02 0.03 -0.02 73 74 75 B2 B2 A1 Frequencies -- 1367.2850 1416.1761 1416.2127 Red. masses -- 2.0296 1.2458 1.2447 Frc consts -- 2.2356 1.4721 1.4708 IR Inten -- 278.1987 0.0512 0.2844 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.09 -0.05 -0.00 0.09 0.05 2 6 -0.00 -0.00 -0.01 -0.00 0.01 0.01 0.00 -0.02 -0.01 3 6 -0.00 0.03 0.06 0.00 0.01 0.01 -0.00 -0.00 -0.00 4 6 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 5 6 0.00 0.08 -0.05 -0.00 0.00 0.00 -0.00 -0.00 0.00 6 6 -0.00 0.03 0.02 0.00 0.00 0.01 -0.00 -0.00 -0.01 7 6 0.00 -0.07 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 8 1 -0.00 0.21 -0.04 -0.00 -0.00 -0.01 0.00 0.00 0.01 9 1 -0.00 0.05 0.06 0.00 -0.02 -0.02 -0.00 0.02 0.02 10 6 -0.00 -0.08 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 11 6 0.00 -0.09 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 12 6 -0.00 0.15 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 13 6 0.00 -0.09 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 14 6 -0.00 -0.08 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 15 6 0.00 0.08 0.05 -0.00 0.00 -0.00 0.00 0.00 0.00 16 6 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 17 6 -0.00 0.03 -0.06 0.00 0.01 -0.01 0.00 0.00 -0.00 18 6 0.00 -0.00 0.01 -0.00 0.01 -0.01 -0.00 0.02 -0.01 19 6 0.00 -0.07 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 20 6 -0.00 0.03 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 21 1 -0.00 0.05 -0.06 0.00 -0.02 0.02 0.00 -0.02 0.02 22 1 0.00 0.21 0.04 -0.00 -0.00 0.01 -0.00 -0.00 0.01 23 6 -0.00 0.01 -0.00 0.00 -0.09 0.05 0.00 -0.09 0.05 24 1 -0.01 -0.02 -0.00 0.19 0.35 -0.13 0.19 0.35 -0.13 25 1 -0.00 -0.01 0.02 0.00 0.24 -0.27 0.00 0.24 -0.27 26 1 0.01 -0.02 -0.00 -0.19 0.35 -0.13 -0.19 0.35 -0.13 27 1 0.00 -0.19 0.22 -0.00 -0.02 0.03 -0.00 -0.02 0.02 28 1 0.00 -0.22 -0.02 0.00 0.01 0.01 0.00 0.01 0.01 29 1 -0.00 0.33 -0.01 -0.00 0.01 0.00 0.00 0.00 0.00 30 1 0.00 0.39 -0.02 -0.00 0.01 0.00 -0.00 0.00 -0.00 31 8 -0.00 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 32 1 0.00 0.39 0.02 -0.00 0.01 -0.00 0.00 -0.00 -0.00 33 1 -0.00 0.33 0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.00 34 1 0.00 -0.22 0.02 0.00 0.01 -0.01 -0.00 -0.01 0.01 35 1 0.00 -0.19 -0.22 -0.00 -0.02 -0.03 0.00 0.02 0.02 36 1 -0.01 -0.02 0.00 0.19 0.35 0.13 -0.19 -0.35 -0.13 37 1 -0.00 -0.01 -0.02 0.00 0.24 0.27 -0.00 -0.24 -0.27 38 1 0.01 -0.02 0.00 -0.19 0.35 0.13 0.19 -0.35 -0.13 76 77 78 A1 B2 A2 Frequencies -- 1445.3541 1446.1585 1485.5861 Red. masses -- 2.4382 2.4245 1.0432 Frc consts -- 3.0010 2.9874 1.3565 IR Inten -- 7.3208 38.4056 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.03 -0.03 -0.00 0.03 -0.03 0.04 0.00 -0.00 2 6 -0.00 -0.05 0.07 -0.00 -0.05 0.07 0.01 -0.00 0.00 3 6 0.00 0.10 0.03 0.00 0.10 0.03 -0.00 0.00 -0.00 4 6 0.00 -0.09 -0.05 -0.00 -0.09 -0.05 0.00 0.00 0.00 5 6 -0.00 -0.02 0.08 -0.00 -0.03 0.08 -0.00 -0.00 -0.00 6 6 -0.00 0.11 0.03 0.00 0.11 0.03 -0.00 0.00 0.00 7 6 0.00 -0.09 -0.06 -0.00 -0.09 -0.06 -0.00 -0.00 -0.00 8 1 -0.00 0.23 -0.11 0.00 0.23 -0.10 0.00 -0.00 -0.00 9 1 0.00 -0.11 -0.26 0.00 -0.11 -0.25 0.00 -0.00 -0.00 10 6 0.00 -0.01 -0.02 -0.00 -0.00 -0.02 -0.00 0.00 0.00 11 6 -0.00 0.04 -0.00 0.00 0.04 0.00 0.00 -0.00 0.00 12 6 -0.00 0.00 -0.01 -0.00 -0.04 0.00 0.00 -0.00 0.00 13 6 0.00 -0.04 -0.00 0.00 0.04 -0.00 -0.00 0.00 0.00 14 6 -0.00 0.01 -0.02 -0.00 -0.00 0.02 0.00 -0.00 0.00 15 6 0.00 0.02 0.08 0.00 -0.03 -0.08 0.00 0.00 -0.00 16 6 -0.00 0.09 -0.05 -0.00 -0.09 0.05 -0.00 -0.00 0.00 17 6 -0.00 -0.10 0.03 0.00 0.10 -0.03 0.00 -0.00 -0.00 18 6 0.00 0.05 0.07 -0.00 -0.05 -0.07 -0.01 0.00 0.00 19 6 -0.00 0.09 -0.06 -0.00 -0.09 0.06 0.00 0.00 -0.00 20 6 0.00 -0.11 0.03 0.00 0.11 -0.03 0.00 -0.00 0.00 21 1 -0.00 0.11 -0.26 0.00 -0.11 0.25 -0.00 0.00 -0.00 22 1 0.00 -0.23 -0.11 0.00 0.23 0.10 -0.00 0.00 -0.00 23 6 0.00 -0.03 -0.03 -0.00 0.03 0.03 -0.04 -0.00 -0.00 24 1 -0.11 0.10 0.16 0.10 -0.11 -0.16 0.03 -0.31 -0.16 25 1 -0.00 0.04 -0.09 0.00 -0.04 0.09 0.50 0.00 -0.00 26 1 0.11 0.10 0.16 -0.10 -0.11 -0.16 0.03 0.31 0.16 27 1 0.00 0.12 -0.28 -0.00 -0.12 0.27 0.00 0.00 -0.00 28 1 -0.00 -0.25 -0.11 0.00 0.26 0.11 -0.00 -0.00 -0.00 29 1 0.00 0.10 -0.02 0.00 -0.11 0.02 -0.00 0.00 -0.00 30 1 -0.00 0.10 -0.01 0.00 -0.12 0.01 0.00 -0.00 -0.00 31 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 32 1 0.00 -0.10 -0.01 0.00 -0.12 -0.01 -0.00 0.00 -0.00 33 1 -0.00 -0.10 -0.02 0.00 -0.11 -0.02 0.00 -0.00 -0.00 34 1 0.00 0.25 -0.11 0.00 0.26 -0.11 0.00 0.00 -0.00 35 1 -0.00 -0.12 -0.28 -0.00 -0.12 -0.27 -0.00 -0.00 -0.00 36 1 0.11 -0.10 0.16 0.10 -0.11 0.16 -0.03 0.31 -0.16 37 1 0.00 -0.04 -0.09 0.00 -0.04 -0.09 -0.50 -0.00 -0.00 38 1 -0.11 -0.10 0.16 -0.10 -0.11 0.16 -0.03 -0.31 0.16 79 80 81 B1 A1 B2 Frequencies -- 1485.5876 1494.8646 1494.9077 Red. masses -- 1.0432 1.1329 1.1342 Frc consts -- 1.3565 1.4915 1.4934 IR Inten -- 13.8229 29.3176 9.1374 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.00 -0.00 0.03 -0.02 -0.00 -0.03 0.02 2 6 -0.01 -0.00 0.00 -0.00 0.01 -0.02 -0.00 -0.01 0.02 3 6 0.00 -0.00 -0.00 -0.00 -0.02 -0.02 0.00 0.02 0.02 4 6 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.00 -0.00 -0.02 5 6 0.00 0.00 -0.00 0.00 0.01 -0.04 -0.00 -0.01 0.04 6 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 7 6 0.00 0.00 -0.00 0.00 0.02 0.00 -0.00 -0.02 -0.00 8 1 -0.00 -0.00 -0.00 0.00 -0.06 0.02 -0.00 0.06 -0.02 9 1 -0.00 -0.00 -0.00 -0.00 -0.01 0.02 0.00 0.01 -0.02 10 6 0.00 0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.00 -0.01 11 6 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.01 0.00 12 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 13 6 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.01 -0.00 14 6 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 -0.00 0.01 15 6 0.00 0.00 0.00 -0.00 -0.01 -0.04 -0.00 -0.01 -0.04 16 6 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.00 -0.00 0.02 17 6 0.00 -0.00 0.00 0.00 0.02 -0.02 0.00 0.02 -0.02 18 6 -0.01 -0.00 -0.00 0.00 -0.01 -0.02 -0.00 -0.01 -0.02 19 6 0.00 0.00 0.00 -0.00 -0.02 0.00 -0.00 -0.02 0.00 20 6 0.00 0.00 -0.00 -0.00 0.01 0.01 0.00 0.01 0.01 21 1 -0.00 -0.00 0.00 0.00 0.01 0.02 0.00 0.01 0.02 22 1 -0.00 -0.00 0.00 -0.00 0.06 0.02 -0.00 0.06 0.02 23 6 -0.04 0.00 0.00 0.00 -0.03 -0.02 -0.00 -0.03 -0.02 24 1 0.03 -0.31 -0.16 -0.24 0.06 0.35 -0.24 0.06 0.35 25 1 0.50 -0.00 0.00 -0.00 0.22 -0.25 0.00 0.22 -0.25 26 1 0.03 0.31 0.16 0.24 0.06 0.35 0.24 0.06 0.35 27 1 0.00 0.00 -0.00 -0.00 -0.07 0.10 -0.00 -0.07 0.10 28 1 -0.00 -0.00 -0.00 0.00 -0.00 0.03 0.00 0.00 0.03 29 1 0.00 0.00 -0.00 -0.00 -0.02 0.01 0.00 -0.02 0.01 30 1 0.00 0.00 -0.00 -0.00 -0.03 0.00 -0.00 -0.04 0.00 31 8 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 32 1 0.00 -0.00 0.00 0.00 0.03 0.00 -0.00 -0.04 -0.00 33 1 0.00 0.00 0.00 0.00 0.02 0.01 0.00 -0.02 -0.01 34 1 -0.00 -0.00 0.00 -0.00 0.00 0.03 0.00 0.00 -0.03 35 1 0.00 0.00 0.00 0.00 0.07 0.10 -0.00 -0.07 -0.10 36 1 0.03 -0.31 0.16 0.24 -0.06 0.35 -0.24 0.06 -0.35 37 1 0.50 -0.00 -0.00 0.00 -0.22 -0.25 0.00 0.22 0.25 38 1 0.03 0.31 -0.16 -0.24 -0.06 0.35 0.24 0.06 -0.35 82 83 84 A1 B2 A1 Frequencies -- 1547.7554 1547.9477 1595.8729 Red. masses -- 2.4132 2.4253 5.2449 Frc consts -- 3.4060 3.4240 7.8701 IR Inten -- 3.1741 50.1058 18.2380 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 -0.00 -0.02 -0.01 -0.00 0.00 -0.02 2 6 0.00 0.10 0.04 0.00 0.10 0.04 -0.00 -0.07 0.21 3 6 0.00 -0.03 -0.08 -0.00 -0.03 -0.08 0.00 0.01 -0.14 4 6 0.00 -0.09 0.03 0.00 -0.09 0.03 -0.00 -0.12 0.09 5 6 0.00 0.10 0.06 -0.00 0.10 0.06 0.00 0.05 -0.18 6 6 -0.00 -0.03 -0.10 -0.00 -0.03 -0.10 0.00 0.02 0.14 7 6 -0.00 -0.09 0.04 -0.00 -0.09 0.04 -0.00 0.09 -0.10 8 1 -0.00 0.34 -0.00 0.00 0.34 -0.00 0.00 -0.15 -0.08 9 1 0.00 0.24 0.24 0.00 0.24 0.24 -0.00 -0.19 -0.13 10 6 0.00 -0.00 -0.02 -0.00 -0.01 -0.02 -0.00 0.10 -0.00 11 6 0.00 -0.02 0.01 0.00 -0.03 0.00 0.00 -0.11 0.01 12 6 -0.00 0.00 0.00 0.00 0.02 -0.00 -0.00 -0.00 0.11 13 6 -0.00 0.02 0.01 0.00 -0.03 -0.00 -0.00 0.11 0.01 14 6 -0.00 0.00 -0.02 -0.00 -0.01 0.02 0.00 -0.10 -0.00 15 6 -0.00 -0.10 0.06 -0.00 0.10 -0.06 -0.00 -0.05 -0.18 16 6 -0.00 0.09 0.03 0.00 -0.09 -0.03 0.00 0.12 0.09 17 6 -0.00 0.03 -0.08 -0.00 -0.03 0.08 0.00 -0.01 -0.14 18 6 -0.00 -0.10 0.04 0.00 0.10 -0.04 -0.00 0.07 0.21 19 6 0.00 0.09 0.04 -0.00 -0.09 -0.04 0.00 -0.09 -0.10 20 6 0.00 0.03 -0.10 -0.00 -0.03 0.10 -0.00 -0.02 0.14 21 1 -0.00 -0.24 0.24 -0.00 0.24 -0.24 0.00 0.19 -0.13 22 1 0.00 -0.34 -0.00 0.00 0.34 0.00 -0.00 0.15 -0.08 23 6 -0.00 0.02 -0.01 -0.00 -0.02 0.01 0.00 -0.00 -0.02 24 1 0.01 0.03 -0.02 -0.01 -0.02 0.02 0.09 0.05 -0.13 25 1 0.00 0.02 -0.01 0.00 -0.02 0.01 -0.00 -0.16 0.14 26 1 -0.01 0.03 -0.02 0.01 -0.02 0.02 -0.09 0.05 -0.13 27 1 -0.00 -0.21 0.20 0.00 0.21 -0.21 -0.00 -0.19 0.08 28 1 0.00 -0.33 -0.01 -0.00 0.33 0.01 -0.00 -0.23 0.05 29 1 0.00 0.05 -0.02 0.00 -0.05 0.02 -0.00 0.04 -0.00 30 1 -0.00 -0.01 0.01 0.00 0.02 -0.01 0.00 -0.14 0.04 31 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.07 32 1 0.00 0.01 0.01 0.00 0.02 0.01 -0.00 0.14 0.04 33 1 -0.00 -0.05 -0.02 0.00 -0.05 -0.02 0.00 -0.04 -0.00 34 1 -0.00 0.33 -0.01 -0.00 0.33 -0.01 0.00 0.23 0.05 35 1 0.00 0.21 0.20 0.00 0.21 0.21 -0.00 0.19 0.08 36 1 -0.01 -0.03 -0.02 -0.01 -0.02 -0.02 -0.09 -0.05 -0.13 37 1 -0.00 -0.02 -0.01 0.00 -0.02 -0.01 0.00 0.16 0.14 38 1 0.01 -0.03 -0.02 0.01 -0.02 -0.02 0.09 -0.05 -0.13 85 86 87 B2 A1 B2 Frequencies -- 1597.1665 1614.0146 1642.0849 Red. masses -- 5.0374 7.1397 5.1482 Frc consts -- 7.5710 10.9584 8.1789 IR Inten -- 96.2957 144.8578 592.8549 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.00 -0.01 0.01 0.00 0.01 0.00 2 6 0.00 -0.08 0.21 -0.00 0.07 -0.06 -0.00 -0.11 -0.04 3 6 -0.00 0.01 -0.15 -0.00 -0.04 0.03 0.00 0.12 0.09 4 6 0.00 -0.13 0.09 -0.00 0.10 -0.04 0.00 -0.16 -0.01 5 6 -0.00 0.07 -0.18 -0.00 -0.13 0.08 -0.00 0.14 0.01 6 6 -0.00 0.01 0.14 0.00 0.06 -0.03 0.00 -0.14 -0.08 7 6 -0.00 0.10 -0.10 -0.00 -0.11 0.03 0.00 0.18 0.02 8 1 0.00 -0.17 -0.07 -0.00 0.18 -0.01 -0.00 -0.25 0.08 9 1 -0.00 -0.19 -0.12 0.00 0.02 -0.10 0.00 0.10 0.24 10 6 -0.00 0.05 0.01 0.00 0.24 -0.05 0.00 -0.16 0.03 11 6 -0.00 -0.08 0.01 0.00 -0.19 0.02 0.00 0.13 -0.03 12 6 0.00 0.03 0.00 -0.00 0.00 0.39 -0.00 -0.04 -0.00 13 6 -0.00 -0.08 -0.01 -0.00 0.19 0.02 0.00 0.13 0.03 14 6 -0.00 0.05 -0.01 0.00 -0.24 -0.05 0.00 -0.16 -0.03 15 6 -0.00 0.07 0.18 -0.00 0.13 0.08 -0.00 0.14 -0.01 16 6 0.00 -0.13 -0.09 0.00 -0.10 -0.04 0.00 -0.16 0.01 17 6 -0.00 0.01 0.15 0.00 0.04 0.03 0.00 0.12 -0.09 18 6 0.00 -0.08 -0.21 -0.00 -0.07 -0.06 -0.00 -0.11 0.04 19 6 -0.00 0.10 0.10 0.00 0.11 0.03 0.00 0.18 -0.02 20 6 -0.00 0.01 -0.14 0.00 -0.06 -0.03 0.00 -0.14 0.08 21 1 -0.00 -0.19 0.12 -0.00 -0.02 -0.10 0.00 0.10 -0.24 22 1 0.00 -0.17 0.07 -0.00 -0.18 -0.01 -0.00 -0.25 -0.08 23 6 0.00 0.00 0.02 0.00 0.01 0.01 0.00 0.01 -0.00 24 1 -0.09 -0.05 0.13 -0.02 -0.02 0.02 0.02 0.01 -0.03 25 1 -0.00 0.16 -0.14 -0.00 0.05 -0.04 0.00 0.00 0.01 26 1 0.09 -0.05 0.13 0.02 -0.02 0.02 -0.02 0.01 -0.03 27 1 -0.00 0.19 -0.08 -0.00 0.05 0.02 -0.00 -0.08 0.18 28 1 -0.00 0.25 -0.05 -0.00 0.16 -0.01 0.00 0.21 0.06 29 1 0.00 0.03 -0.00 -0.00 0.38 -0.06 0.00 0.23 -0.04 30 1 0.00 0.15 -0.03 -0.00 -0.09 0.07 -0.00 -0.18 0.07 31 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.25 -0.00 0.01 0.00 32 1 0.00 0.15 0.03 0.00 0.09 0.07 -0.00 -0.18 -0.07 33 1 0.00 0.03 0.00 0.00 -0.38 -0.06 0.00 0.23 0.04 34 1 -0.00 0.25 0.05 0.00 -0.16 -0.01 0.00 0.21 -0.06 35 1 -0.00 0.19 0.08 0.00 -0.05 0.02 -0.00 -0.08 -0.18 36 1 -0.09 -0.05 -0.13 0.02 0.02 0.02 0.02 0.01 0.03 37 1 -0.00 0.16 0.14 0.00 -0.05 -0.04 0.00 0.00 -0.01 38 1 0.09 -0.05 -0.13 -0.02 0.02 0.02 -0.02 0.01 0.03 88 89 90 A1 B2 A1 Frequencies -- 1650.0558 1661.3199 1721.6649 Red. masses -- 5.7223 5.2677 6.6018 Frc consts -- 9.1795 8.5659 11.5296 IR Inten -- 0.1487 544.1693 57.2164 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 -0.00 0.01 0.01 0.00 -0.00 -0.00 2 6 -0.00 -0.13 -0.08 0.00 -0.06 -0.07 -0.00 0.00 0.01 3 6 0.00 0.16 0.14 -0.00 0.09 0.10 0.00 -0.01 -0.02 4 6 0.00 -0.18 -0.04 -0.00 -0.09 -0.04 0.00 0.00 0.02 5 6 -0.00 0.10 0.06 0.00 -0.01 0.07 -0.00 0.06 -0.03 6 6 -0.00 -0.16 -0.13 -0.00 -0.07 -0.08 0.00 -0.00 0.01 7 6 0.00 0.20 0.04 -0.00 0.10 0.03 0.00 -0.00 -0.01 8 1 -0.00 -0.26 0.10 0.00 -0.11 0.05 0.00 -0.01 -0.00 9 1 0.00 0.12 0.23 -0.00 0.05 0.07 -0.00 0.01 0.04 10 6 0.00 0.05 -0.02 -0.00 0.25 -0.07 0.00 -0.23 0.07 11 6 -0.00 -0.07 0.01 0.00 -0.24 0.06 -0.00 0.21 -0.09 12 6 -0.00 -0.00 0.11 0.00 0.08 0.00 -0.00 0.00 0.43 13 6 0.00 0.07 0.01 0.00 -0.24 -0.06 0.00 -0.21 -0.09 14 6 -0.00 -0.05 -0.02 -0.00 0.25 0.07 -0.00 0.23 0.07 15 6 0.00 -0.10 0.06 0.00 -0.01 -0.07 0.00 -0.06 -0.03 16 6 -0.00 0.18 -0.04 -0.00 -0.09 0.04 -0.00 -0.00 0.02 17 6 0.00 -0.16 0.14 -0.00 0.09 -0.10 0.00 0.01 -0.02 18 6 -0.00 0.13 -0.08 0.00 -0.06 0.07 -0.00 -0.00 0.01 19 6 -0.00 -0.20 0.04 -0.00 0.10 -0.03 0.00 0.00 -0.01 20 6 0.00 0.16 -0.13 -0.00 -0.07 0.08 0.00 0.00 0.01 21 1 0.00 -0.12 0.23 -0.00 0.05 -0.07 0.00 -0.01 0.04 22 1 -0.00 0.26 0.10 0.00 -0.11 -0.05 -0.00 0.01 -0.00 23 6 -0.00 -0.02 0.01 -0.00 0.01 -0.01 0.00 0.00 -0.00 24 1 -0.03 -0.02 0.04 0.02 0.02 -0.02 0.00 0.00 -0.00 25 1 0.00 0.01 -0.02 0.00 -0.01 0.01 -0.00 -0.00 0.00 26 1 0.03 -0.02 0.04 -0.02 0.02 -0.02 -0.00 0.00 -0.00 27 1 -0.00 0.13 -0.24 0.00 -0.10 0.15 -0.00 -0.02 0.03 28 1 -0.00 -0.22 -0.09 -0.00 0.09 0.07 -0.00 -0.00 0.02 29 1 0.00 0.08 -0.03 0.00 -0.36 0.08 0.00 -0.28 0.09 30 1 -0.00 -0.02 0.02 0.00 0.29 -0.12 -0.00 0.37 -0.16 31 8 -0.00 0.00 -0.07 -0.00 -0.01 -0.00 -0.00 0.00 -0.26 32 1 0.00 0.02 0.02 0.00 0.29 0.12 0.00 -0.37 -0.16 33 1 -0.00 -0.08 -0.03 0.00 -0.36 -0.08 -0.00 0.28 0.09 34 1 -0.00 0.22 -0.09 -0.00 0.09 -0.07 -0.00 0.00 0.02 35 1 0.00 -0.13 -0.24 0.00 -0.10 -0.15 -0.00 0.02 0.03 36 1 0.03 0.02 0.04 0.02 0.02 0.02 -0.00 -0.00 -0.00 37 1 -0.00 -0.01 -0.02 0.00 -0.01 -0.01 -0.00 0.00 0.00 38 1 -0.03 0.02 0.04 -0.02 0.02 0.02 0.00 -0.00 -0.00 91 92 93 B2 A1 A2 Frequencies -- 3022.6533 3022.7010 3067.6951 Red. masses -- 1.0373 1.0373 1.1000 Frc consts -- 5.5839 5.5841 6.0994 IR Inten -- 58.3454 12.4951 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.03 0.02 -0.00 -0.03 -0.02 0.06 0.00 -0.00 2 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 3 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 4 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 5 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 6 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 7 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 8 1 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 9 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 10 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 12 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 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 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 15 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 16 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 17 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 18 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 19 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 20 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 21 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 22 1 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.00 0.00 -0.00 23 6 -0.00 0.03 -0.02 0.00 0.03 -0.02 -0.06 -0.00 -0.00 24 1 0.37 -0.06 0.26 0.37 -0.06 0.26 0.40 -0.07 0.29 25 1 0.00 -0.20 -0.22 0.00 -0.20 -0.22 -0.02 0.00 0.00 26 1 -0.37 -0.06 0.26 -0.37 -0.06 0.26 0.40 0.07 -0.29 27 1 0.00 0.01 0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 28 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 29 1 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 30 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 31 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 32 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 33 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 34 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 35 1 0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 36 1 0.37 -0.06 -0.26 -0.37 0.06 0.26 -0.40 0.07 0.29 37 1 0.00 -0.20 0.22 -0.00 0.20 -0.22 0.02 -0.00 0.00 38 1 -0.37 -0.06 -0.26 0.37 0.06 0.26 -0.40 -0.07 -0.29 94 95 96 B1 B2 A1 Frequencies -- 3067.6977 3101.7519 3101.7626 Red. masses -- 1.1000 1.1001 1.1001 Frc consts -- 6.0994 6.2358 6.2358 IR Inten -- 26.1625 20.4152 15.5147 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.00 -0.00 -0.03 0.06 -0.00 0.03 -0.06 2 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 4 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 5 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 6 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 7 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 8 1 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.01 9 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 11 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 12 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 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 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 15 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 16 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 17 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 18 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 19 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 20 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 21 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 22 1 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.01 23 6 -0.06 0.00 0.00 -0.00 -0.03 -0.06 0.00 -0.03 -0.06 24 1 0.40 -0.07 0.29 0.17 -0.03 0.11 0.17 -0.03 0.11 25 1 -0.02 -0.00 -0.00 -0.00 0.45 0.46 0.00 0.45 0.46 26 1 0.40 0.07 -0.29 -0.17 -0.03 0.11 -0.17 -0.03 0.11 27 1 -0.00 0.00 0.00 -0.00 -0.02 -0.01 0.00 -0.02 -0.01 28 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 29 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 30 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 31 8 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 32 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 33 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 34 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 35 1 -0.00 0.00 -0.00 -0.00 -0.02 0.01 -0.00 0.02 -0.01 36 1 0.40 -0.07 -0.29 0.17 -0.03 -0.11 -0.17 0.03 0.11 37 1 -0.02 -0.00 0.00 -0.00 0.45 -0.46 -0.00 -0.45 0.46 38 1 0.40 0.07 0.29 -0.17 -0.03 -0.11 0.17 0.03 0.11 97 98 99 B2 A1 B2 Frequencies -- 3140.3985 3141.2376 3152.4946 Red. masses -- 1.0883 1.0884 1.0877 Frc consts -- 6.3235 6.3277 6.3690 IR Inten -- 1.6855 0.0575 12.5541 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 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 4 6 -0.00 -0.00 -0.01 -0.00 0.00 0.01 -0.00 0.00 0.00 5 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 6 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 7 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.04 8 1 0.00 0.00 0.02 -0.00 -0.00 -0.02 0.00 0.06 0.52 9 1 0.00 0.02 -0.02 -0.00 -0.02 0.02 -0.00 0.19 -0.15 10 6 -0.00 -0.00 0.06 -0.00 0.00 -0.06 -0.00 -0.00 -0.01 11 6 0.00 0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.03 12 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 13 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.03 14 6 -0.00 -0.00 -0.06 0.00 -0.00 -0.06 -0.00 -0.00 0.01 15 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 16 6 -0.00 -0.00 0.01 0.00 -0.00 0.01 -0.00 0.00 -0.00 17 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 18 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 19 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.04 20 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 21 1 0.00 0.02 0.02 0.00 0.02 0.02 -0.00 0.19 0.15 22 1 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.06 -0.52 23 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 24 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 26 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 27 1 0.00 0.02 0.02 0.00 0.02 0.02 -0.00 -0.03 -0.02 28 1 0.00 0.01 -0.07 -0.00 0.01 -0.07 0.00 -0.00 0.02 29 1 0.00 0.00 0.68 -0.00 0.00 0.69 0.00 -0.00 -0.11 30 1 0.00 -0.01 -0.16 0.00 -0.01 -0.12 0.00 -0.03 -0.39 31 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 32 1 0.00 -0.01 0.16 -0.00 0.01 -0.12 0.00 -0.03 0.39 33 1 0.00 0.00 -0.68 0.00 -0.00 0.69 0.00 -0.00 0.11 34 1 0.00 0.01 0.07 0.00 -0.01 -0.07 0.00 -0.00 -0.02 35 1 0.00 0.02 -0.02 -0.00 -0.02 0.02 -0.00 -0.03 0.02 36 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 37 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 38 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 100 101 102 A1 B2 A1 Frequencies -- 3153.3946 3155.5718 3157.0128 Red. masses -- 1.0880 1.0886 1.0873 Frc consts -- 6.3743 6.3867 6.3850 IR Inten -- 22.2527 3.5053 0.0073 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 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 0.04 -0.03 4 6 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.04 5 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 6 6 -0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 7 6 0.00 -0.01 -0.06 0.00 -0.00 -0.03 0.00 -0.00 0.00 8 1 0.00 0.08 0.65 -0.00 0.05 0.40 -0.00 0.00 -0.00 9 1 -0.00 0.19 -0.15 -0.00 0.04 -0.03 0.00 -0.01 0.01 10 6 0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 0.01 11 6 -0.00 0.00 -0.01 -0.00 -0.00 0.05 0.00 0.00 -0.00 12 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 13 6 0.00 -0.00 -0.01 -0.00 -0.00 -0.05 -0.00 -0.00 -0.00 14 6 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.01 15 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.04 17 6 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.04 -0.03 18 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 19 6 -0.00 0.01 -0.06 0.00 -0.00 0.03 -0.00 0.00 0.00 20 6 0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 21 1 0.00 -0.19 -0.15 -0.00 0.04 0.03 -0.00 0.01 0.01 22 1 -0.00 -0.08 0.65 -0.00 0.05 -0.40 0.00 -0.00 -0.00 23 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 24 1 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 25 1 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 0.02 26 1 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 1 0.00 0.02 0.01 -0.00 0.10 0.08 -0.00 0.44 0.34 28 1 0.00 -0.00 0.02 -0.00 0.02 -0.15 -0.00 0.05 -0.42 29 1 -0.00 -0.00 0.04 0.00 0.00 0.09 0.00 0.00 -0.06 30 1 -0.00 0.01 0.09 -0.00 0.05 0.53 -0.00 0.00 0.04 31 8 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 32 1 0.00 -0.01 0.09 -0.00 0.05 -0.53 0.00 -0.00 0.04 33 1 0.00 0.00 0.04 0.00 0.00 -0.09 -0.00 -0.00 -0.06 34 1 -0.00 0.00 0.02 -0.00 0.02 0.15 0.00 -0.05 -0.42 35 1 -0.00 -0.02 0.01 -0.00 0.10 -0.08 0.00 -0.44 0.34 36 1 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 37 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.02 38 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 103 104 105 B2 A1 B2 Frequencies -- 3157.1272 3164.7605 3173.3405 Red. masses -- 1.0872 1.0888 1.0936 Frc consts -- 6.3848 6.4253 6.4886 IR Inten -- 23.9261 5.0258 16.8268 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 0.00 -0.04 0.03 0.00 -0.00 0.00 0.00 -0.03 0.02 4 6 0.00 -0.00 -0.03 0.00 0.00 0.00 -0.00 0.01 0.05 5 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 6 6 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 -0.00 0.00 7 6 0.00 0.00 0.01 0.00 0.00 0.01 -0.00 0.00 -0.00 8 1 0.00 -0.01 -0.09 0.00 -0.02 -0.14 0.00 0.00 0.01 9 1 -0.00 0.01 -0.01 -0.00 0.11 -0.09 0.00 0.05 -0.04 10 6 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 0.00 0.00 11 6 -0.00 0.00 -0.01 -0.00 0.01 -0.06 0.00 -0.00 0.00 12 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 13 6 -0.00 0.00 0.01 0.00 -0.01 -0.06 0.00 -0.00 -0.00 14 6 -0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.00 15 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 16 6 0.00 -0.00 0.03 -0.00 -0.00 0.00 -0.00 0.01 -0.05 17 6 0.00 -0.04 -0.03 -0.00 0.00 0.00 0.00 -0.03 -0.02 18 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 19 6 0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 20 6 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.00 -0.00 -0.00 21 1 -0.00 0.01 0.01 0.00 -0.11 -0.09 0.00 0.05 0.04 22 1 0.00 -0.01 0.09 -0.00 0.02 -0.14 0.00 0.00 -0.01 23 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 24 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 25 1 -0.00 0.02 0.02 0.00 -0.00 -0.00 0.00 0.01 0.01 26 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 27 1 -0.00 0.43 0.33 0.00 -0.05 -0.04 -0.00 0.34 0.26 28 1 -0.00 0.05 -0.40 0.00 0.00 -0.03 0.00 -0.07 0.55 29 1 0.00 0.00 -0.09 0.00 0.00 0.11 -0.00 -0.00 0.04 30 1 0.00 -0.01 -0.16 -0.00 0.06 0.66 0.00 0.00 0.03 31 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 32 1 0.00 -0.01 0.16 0.00 -0.06 0.66 0.00 0.00 -0.03 33 1 0.00 0.00 0.09 -0.00 -0.00 0.11 -0.00 -0.00 -0.04 34 1 -0.00 0.05 0.40 -0.00 -0.00 -0.03 0.00 -0.07 -0.55 35 1 -0.00 0.43 -0.33 -0.00 0.05 -0.04 -0.00 0.34 -0.26 36 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 37 1 -0.00 0.02 -0.02 -0.00 0.00 -0.00 0.00 0.01 -0.01 38 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 106 107 108 A1 B2 A1 Frequencies -- 3173.4485 3181.6398 3182.1849 Red. masses -- 1.0936 1.0919 1.0917 Frc consts -- 6.4888 6.5124 6.5131 IR Inten -- 23.3685 0.1357 19.0538 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 -0.00 0.03 -0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 4 6 -0.00 -0.01 -0.05 0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 6 6 0.00 0.00 -0.00 -0.00 -0.05 0.03 -0.00 -0.04 0.03 7 6 -0.00 -0.00 0.00 0.00 0.00 0.02 -0.00 0.00 0.02 8 1 0.00 -0.00 -0.02 -0.00 -0.03 -0.22 -0.00 -0.03 -0.21 9 1 -0.00 -0.04 0.03 -0.00 0.52 -0.41 0.00 0.51 -0.40 10 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 11 6 0.00 0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.00 0.01 12 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 13 6 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 0.01 14 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 15 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 16 6 0.00 0.01 -0.05 0.00 -0.00 0.00 0.00 0.00 -0.00 17 6 0.00 -0.03 -0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 18 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 19 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.00 0.02 20 6 -0.00 -0.00 -0.00 -0.00 -0.05 -0.03 0.00 0.04 0.03 21 1 0.00 0.04 0.03 -0.00 0.52 0.41 -0.00 -0.51 -0.40 22 1 -0.00 0.00 -0.02 -0.00 -0.03 0.22 0.00 0.03 -0.21 23 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 24 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 25 1 -0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 26 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 27 1 -0.00 0.34 0.26 0.00 -0.04 -0.03 -0.00 0.04 0.03 28 1 0.00 -0.07 0.55 -0.00 0.00 -0.04 0.00 -0.00 0.04 29 1 -0.00 -0.00 0.05 -0.00 0.00 -0.00 0.00 -0.00 -0.01 30 1 0.00 0.01 0.06 -0.00 0.01 0.11 0.00 -0.01 -0.18 31 8 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 32 1 -0.00 -0.01 0.06 -0.00 0.01 -0.11 -0.00 0.01 -0.18 33 1 0.00 0.00 0.05 -0.00 0.00 0.00 -0.00 0.00 -0.01 34 1 -0.00 0.07 0.55 -0.00 0.00 0.04 -0.00 0.00 0.04 35 1 0.00 -0.34 0.26 0.00 -0.04 0.03 0.00 -0.04 0.03 36 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 37 1 0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 38 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 ------------------- - 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 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 8 and mass 15.99491 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 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Molecular mass: 262.13577 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1361.559993 21916.005260 23255.291791 X 0.000000 0.000000 1.000000 Y 1.000000 0.000000 -0.000000 Z -0.000000 1.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06361 0.00395 0.00372 Rotational constants (GHZ): 1.32550 0.08235 0.07761 Zero-point vibrational energy 816963.7 (Joules/Mol) 195.25901 (Kcal/Mol) Warning -- explicit consideration of 27 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 23.95 28.56 37.45 37.83 45.69 (Kelvin) 80.17 104.76 112.62 143.03 245.04 254.21 268.25 276.31 311.87 377.12 475.63 500.53 503.32 512.70 599.14 599.25 601.39 722.08 736.29 745.19 751.82 779.79 946.05 947.73 986.07 1005.15 1043.18 1071.52 1107.05 1155.75 1173.69 1200.40 1211.28 1213.36 1232.30 1257.08 1266.61 1309.80 1387.76 1388.35 1404.99 1405.20 1408.57 1448.65 1450.91 1466.47 1478.71 1493.48 1493.81 1529.73 1529.74 1584.80 1642.98 1643.72 1734.96 1736.46 1770.67 1772.15 1773.51 1776.17 1862.11 1885.80 1912.75 1921.96 1937.16 1937.99 1954.88 1967.22 2037.56 2037.61 2079.54 2080.70 2137.43 2137.43 2150.78 2150.84 2226.87 2227.15 2296.11 2297.97 2322.21 2362.59 2374.06 2390.27 2477.09 4348.92 4348.99 4413.73 4413.73 4462.73 4462.74 4518.33 4519.54 4535.74 4537.03 4540.16 4542.24 4542.40 4553.38 4565.73 4565.88 4577.67 4578.45 Zero-point correction= 0.311165 (Hartree/Particle) Thermal correction to Energy= 0.330478 Thermal correction to Enthalpy= 0.331422 Thermal correction to Gibbs Free Energy= 0.258843 Sum of electronic and zero-point Energies= -809.999938 Sum of electronic and thermal Energies= -809.980625 Sum of electronic and thermal Enthalpies= -809.979681 Sum of electronic and thermal Free Energies= -810.052260 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 207.378 71.206 152.755 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.591 Rotational 0.889 2.981 33.517 Vibrational 205.600 65.244 76.648 Vibration 1 0.593 1.986 6.999 Vibration 2 0.593 1.986 6.649 Vibration 3 0.593 1.985 6.111 Vibration 4 0.593 1.985 6.091 Vibration 5 0.594 1.983 5.717 Vibration 6 0.596 1.975 4.603 Vibration 7 0.599 1.967 4.076 Vibration 8 0.600 1.964 3.934 Vibration 9 0.604 1.950 3.466 Vibration 10 0.625 1.879 2.432 Vibration 11 0.628 1.871 2.363 Vibration 12 0.632 1.858 2.263 Vibration 13 0.634 1.851 2.208 Vibration 14 0.646 1.816 1.986 Vibration 15 0.669 1.742 1.648 Vibration 16 0.713 1.614 1.257 Vibration 17 0.726 1.580 1.176 Vibration 18 0.727 1.576 1.167 Vibration 19 0.732 1.562 1.138 Vibration 20 0.780 1.435 0.904 Vibration 21 0.780 1.434 0.904 Vibration 22 0.781 1.431 0.899 Vibration 23 0.857 1.246 0.653 Vibration 24 0.867 1.224 0.629 Vibration 25 0.873 1.210 0.615 Vibration 26 0.878 1.200 0.604 Vibration 27 0.897 1.157 0.561 Q Log10(Q) Ln(Q) Total Bot 0.872187-119 -119.059391 -274.144378 Total V=0 0.116537D+25 24.066465 55.415084 Vib (Bot) 0.110890-133 -133.955109 -308.443038 Vib (Bot) 1 0.124466D+02 1.095052 2.521451 Vib (Bot) 2 0.104361D+02 1.018540 2.345274 Vib (Bot) 3 0.795546D+01 0.900665 2.073858 Vib (Bot) 4 0.787540D+01 0.896273 2.063744 Vib (Bot) 5 0.651896D+01 0.814178 1.874714 Vib (Bot) 6 0.370783D+01 0.569120 1.310446 Vib (Bot) 7 0.283154D+01 0.452022 1.040820 Vib (Bot) 8 0.263179D+01 0.420252 0.967665 Vib (Bot) 9 0.206468D+01 0.314854 0.724977 Vib (Bot) 10 0.118316D+01 0.073042 0.168186 Vib (Bot) 11 0.113805D+01 0.056160 0.129314 Vib (Bot) 12 0.107485D+01 0.031350 0.072185 Vib (Bot) 13 0.104136D+01 0.017600 0.040525 Vib (Bot) 14 0.913774D+00 -0.039161 -0.090172 Vib (Bot) 15 0.740255D+00 -0.130619 -0.300761 Vib (Bot) 16 0.565009D+00 -0.247945 -0.570914 Vib (Bot) 17 0.531069D+00 -0.274849 -0.632864 Vib (Bot) 18 0.527471D+00 -0.277802 -0.639662 Vib (Bot) 19 0.515615D+00 -0.287674 -0.662394 Vib (Bot) 20 0.422808D+00 -0.373857 -0.860837 Vib (Bot) 21 0.422705D+00 -0.373963 -0.861081 Vib (Bot) 22 0.420728D+00 -0.375998 -0.865768 Vib (Bot) 23 0.326935D+00 -0.485539 -1.117995 Vib (Bot) 24 0.317795D+00 -0.497853 -1.146350 Vib (Bot) 25 0.312238D+00 -0.505515 -1.163991 Vib (Bot) 26 0.308180D+00 -0.511195 -1.177070 Vib (Bot) 27 0.291775D+00 -0.534951 -1.231771 Vib (V=0) 0.148165D+10 9.170747 21.116424 Vib (V=0) 1 0.129567D+02 1.112494 2.561612 Vib (V=0) 2 0.109481D+02 1.039339 2.393167 Vib (V=0) 3 0.847115D+01 0.927943 2.136667 Vib (V=0) 4 0.839126D+01 0.923827 2.127190 Vib (V=0) 5 0.703810D+01 0.847456 1.951339 Vib (V=0) 6 0.424139D+01 0.627508 1.444891 Vib (V=0) 7 0.337535D+01 0.528318 1.216498 Vib (V=0) 8 0.317887D+01 0.502272 1.156525 Vib (V=0) 9 0.262436D+01 0.419024 0.964838 Vib (V=0) 10 0.178447D+01 0.251509 0.579121 Vib (V=0) 11 0.174304D+01 0.241308 0.555632 Vib (V=0) 12 0.168546D+01 0.226718 0.522038 Vib (V=0) 13 0.165517D+01 0.218843 0.503905 Vib (V=0) 14 0.154162D+01 0.187979 0.432837 Vib (V=0) 15 0.139330D+01 0.144043 0.331672 Vib (V=0) 16 0.125448D+01 0.098463 0.226719 Vib (V=0) 17 0.122941D+01 0.089696 0.206532 Vib (V=0) 18 0.122679D+01 0.088771 0.204402 Vib (V=0) 19 0.121823D+01 0.085731 0.197402 Vib (V=0) 20 0.115480D+01 0.062508 0.143930 Vib (V=0) 21 0.115474D+01 0.062483 0.143872 Vib (V=0) 22 0.115346D+01 0.062003 0.142768 Vib (V=0) 23 0.109740D+01 0.040365 0.092943 Vib (V=0) 24 0.109245D+01 0.038400 0.088420 Vib (V=0) 25 0.108948D+01 0.037221 0.085705 Vib (V=0) 26 0.108735D+01 0.036368 0.083740 Vib (V=0) 27 0.107891D+01 0.032984 0.075948 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.166818D+09 8.222243 18.932415 Rotational 0.471493D+07 6.673476 15.366245 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000081314 -0.000000000 -0.000017107 2 6 -0.000004041 -0.000000000 -0.000002048 3 6 0.000000603 -0.000000000 -0.000001847 4 6 -0.000000500 -0.000000000 0.000000054 5 6 0.000003004 -0.000000000 0.000000039 6 6 -0.000002998 -0.000000000 -0.000001501 7 6 0.000000286 0.000000000 0.000002275 8 1 0.000000207 -0.000000000 0.000000030 9 1 0.000000712 0.000000000 0.000000267 10 6 0.000000316 -0.000000000 -0.000000930 11 6 -0.000000930 -0.000000000 -0.000001025 12 6 -0.000000668 -0.000000000 -0.000000287 13 6 -0.000001384 -0.000000000 0.000000030 14 6 -0.000000458 -0.000000000 0.000000869 15 6 0.000002095 0.000000000 0.000002154 16 6 -0.000000305 -0.000000000 -0.000000401 17 6 -0.000000926 -0.000000000 0.000001708 18 6 -0.000004266 -0.000000000 -0.000001525 19 6 0.000001848 -0.000000000 -0.000001357 20 6 -0.000003152 -0.000000000 -0.000001144 21 1 0.000000684 0.000000000 0.000000333 22 1 0.000000164 -0.000000000 0.000000129 23 6 -0.000068345 -0.000000000 -0.000047260 24 1 0.000046846 -0.000002119 0.000024901 25 1 -0.000021372 -0.000000000 -0.000002232 26 1 0.000046846 0.000002119 0.000024901 27 1 0.000000007 0.000000000 0.000000530 28 1 -0.000000251 0.000000000 -0.000000097 29 1 0.000000589 0.000000000 -0.000000794 30 1 0.000000721 0.000000000 -0.000000409 31 8 0.000001533 -0.000000000 0.000000659 32 1 0.000000199 0.000000000 0.000000805 33 1 -0.000000172 0.000000000 0.000000974 34 1 -0.000000243 0.000000000 -0.000000116 35 1 0.000000390 0.000000000 -0.000000360 36 1 0.000050296 0.000002119 0.000016879 37 1 -0.000016320 -0.000000000 -0.000013979 38 1 0.000050296 -0.000002119 0.000016879 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081314 RMS 0.000015138 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000037773 RMS 0.000008014 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 --- 0.00002 0.00003 0.00183 0.00198 0.00420 Eigenvalues --- 0.00501 0.01496 0.01497 0.01616 0.01617 Eigenvalues --- 0.01698 0.01698 0.01960 0.01989 0.02035 Eigenvalues --- 0.02038 0.02134 0.02148 0.02279 0.02281 Eigenvalues --- 0.02456 0.02484 0.02513 0.02552 0.02679 Eigenvalues --- 0.02700 0.02728 0.02757 0.02891 0.02932 Eigenvalues --- 0.04830 0.05660 0.05660 0.05831 0.05832 Eigenvalues --- 0.10740 0.10970 0.11500 0.11503 0.11704 Eigenvalues --- 0.11733 0.12014 0.12020 0.12097 0.12099 Eigenvalues --- 0.12777 0.12877 0.12878 0.13187 0.14071 Eigenvalues --- 0.14072 0.14452 0.14452 0.16646 0.16829 Eigenvalues --- 0.17395 0.18085 0.18475 0.18537 0.19506 Eigenvalues --- 0.19513 0.19759 0.19765 0.20020 0.20020 Eigenvalues --- 0.21322 0.21980 0.21999 0.22878 0.28739 Eigenvalues --- 0.28761 0.30666 0.30706 0.31428 0.32763 Eigenvalues --- 0.32763 0.33229 0.33367 0.33505 0.33960 Eigenvalues --- 0.34317 0.34392 0.34499 0.35058 0.35077 Eigenvalues --- 0.35138 0.35392 0.35440 0.35444 0.35564 Eigenvalues --- 0.35572 0.35698 0.36155 0.36419 0.36696 Eigenvalues --- 0.40910 0.40911 0.41559 0.41614 0.44936 Eigenvalues --- 0.44940 0.45629 0.45669 0.50210 0.50230 Eigenvalues --- 0.57086 0.57550 0.75824 Angle between quadratic step and forces= 30.70 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010621 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.13D-08 for atom 26. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84626 -0.00000 0.00000 0.00000 0.00000 2.84626 R2 2.06677 -0.00003 0.00000 -0.00010 -0.00010 2.06667 R3 2.06098 -0.00001 0.00000 0.00000 0.00000 2.06098 R4 2.06677 -0.00003 0.00000 -0.00010 -0.00010 2.06667 R5 2.63352 -0.00000 0.00000 0.00000 0.00000 2.63352 R6 2.64853 0.00000 0.00000 -0.00000 -0.00000 2.64853 R7 2.62534 -0.00000 0.00000 -0.00000 -0.00000 2.62534 R8 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R9 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R10 2.04901 -0.00000 0.00000 -0.00000 -0.00000 2.04901 R11 2.65556 0.00000 0.00000 0.00000 0.00000 2.65557 R12 2.75442 0.00000 0.00000 0.00000 0.00000 2.75442 R13 2.61288 -0.00000 0.00000 0.00000 0.00000 2.61288 R14 2.04666 -0.00000 0.00000 -0.00000 -0.00000 2.04665 R15 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R16 2.53717 0.00000 0.00000 0.00000 0.00000 2.53717 R17 2.05442 0.00000 0.00000 0.00000 0.00000 2.05442 R18 2.80018 0.00000 0.00000 0.00000 0.00000 2.80018 R19 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R20 2.80018 0.00000 0.00000 0.00000 0.00000 2.80018 R21 2.31712 0.00000 0.00000 0.00000 0.00000 2.31712 R22 2.53717 0.00000 0.00000 0.00000 0.00000 2.53717 R23 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R24 2.75442 0.00000 0.00000 0.00000 0.00000 2.75442 R25 2.05442 0.00000 0.00000 0.00000 0.00000 2.05442 R26 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R27 2.65556 0.00000 0.00000 0.00000 0.00000 2.65557 R28 2.62534 -0.00000 0.00000 -0.00000 -0.00000 2.62534 R29 2.04901 -0.00000 0.00000 -0.00000 -0.00000 2.04901 R30 2.63352 -0.00000 0.00000 0.00000 0.00000 2.63352 R31 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R32 2.64853 0.00000 0.00000 -0.00000 -0.00000 2.64853 R33 2.84626 -0.00000 0.00000 0.00000 0.00000 2.84626 R34 2.61288 -0.00000 0.00000 0.00000 0.00000 2.61288 R35 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R36 2.04666 -0.00000 0.00000 -0.00000 -0.00000 2.04665 R37 2.06677 -0.00003 0.00000 -0.00010 -0.00010 2.06667 R38 2.06098 -0.00001 0.00000 0.00000 0.00000 2.06098 R39 2.06677 -0.00003 0.00000 -0.00010 -0.00010 2.06667 A1 1.94024 -0.00001 0.00000 0.00001 0.00001 1.94026 A2 1.94475 0.00002 0.00000 -0.00001 -0.00001 1.94474 A3 1.94024 -0.00001 0.00000 0.00001 0.00001 1.94026 A4 1.88342 -0.00002 0.00000 -0.00028 -0.00028 1.88314 A5 1.86865 0.00004 0.00000 0.00055 0.00055 1.86920 A6 1.88342 -0.00002 0.00000 -0.00028 -0.00028 1.88314 A7 2.12119 -0.00001 0.00000 -0.00001 -0.00001 2.12118 A8 2.10557 0.00001 0.00000 0.00001 0.00001 2.10558 A9 2.05642 0.00000 0.00000 0.00000 0.00000 2.05642 A10 2.11216 -0.00000 0.00000 -0.00000 -0.00000 2.11216 A11 2.08623 -0.00000 0.00000 -0.00000 -0.00000 2.08623 A12 2.08480 0.00000 0.00000 0.00000 0.00000 2.08480 A13 2.11738 0.00000 0.00000 -0.00000 -0.00000 2.11738 A14 2.08791 -0.00000 0.00000 0.00000 0.00000 2.08791 A15 2.07789 -0.00000 0.00000 -0.00000 -0.00000 2.07789 A16 2.05084 0.00000 0.00000 0.00000 0.00000 2.05085 A17 2.07538 0.00000 0.00000 0.00000 0.00000 2.07538 A18 2.15696 -0.00000 0.00000 -0.00001 -0.00001 2.15696 A19 2.11131 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A20 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A21 2.07849 0.00000 0.00000 0.00001 0.00001 2.07850 A22 2.11826 -0.00000 0.00000 -0.00000 -0.00000 2.11826 A23 2.08228 0.00000 0.00000 -0.00000 -0.00000 2.08227 A24 2.08265 0.00000 0.00000 0.00000 0.00000 2.08265 A25 2.23662 0.00000 0.00000 0.00000 0.00000 2.23662 A26 2.02430 0.00000 0.00000 0.00001 0.00001 2.02431 A27 2.02226 -0.00000 0.00000 -0.00001 -0.00001 2.02225 A28 2.11500 -0.00000 0.00000 -0.00000 -0.00000 2.11499 A29 2.12207 0.00000 0.00000 0.00001 0.00001 2.12208 A30 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04611 A31 2.02005 -0.00000 0.00000 -0.00000 -0.00000 2.02005 A32 2.13157 0.00000 0.00000 0.00000 0.00000 2.13157 A33 2.13157 0.00000 0.00000 0.00000 0.00000 2.13157 A34 2.11500 -0.00000 0.00000 -0.00000 -0.00000 2.11499 A35 2.04612 -0.00000 0.00000 -0.00000 -0.00000 2.04611 A36 2.12207 0.00000 0.00000 0.00001 0.00001 2.12208 A37 2.23662 0.00000 0.00000 0.00000 0.00000 2.23662 A38 2.02226 -0.00000 0.00000 -0.00001 -0.00001 2.02225 A39 2.02430 0.00000 0.00000 0.00001 0.00001 2.02431 A40 2.07538 0.00000 0.00000 0.00000 0.00000 2.07538 A41 2.15696 -0.00000 0.00000 -0.00001 -0.00001 2.15696 A42 2.05084 0.00000 0.00000 0.00000 0.00000 2.05085 A43 2.11738 0.00000 0.00000 -0.00000 -0.00000 2.11738 A44 2.07789 -0.00000 0.00000 -0.00000 -0.00000 2.07789 A45 2.08791 -0.00000 0.00000 0.00000 0.00000 2.08791 A46 2.11216 -0.00000 0.00000 -0.00000 -0.00000 2.11216 A47 2.08480 0.00000 0.00000 0.00000 0.00000 2.08480 A48 2.08623 -0.00000 0.00000 -0.00000 -0.00000 2.08623 A49 2.05642 0.00000 0.00000 0.00000 0.00000 2.05642 A50 2.12119 -0.00001 0.00000 -0.00001 -0.00001 2.12118 A51 2.10557 0.00001 0.00000 0.00001 0.00001 2.10558 A52 2.11826 -0.00000 0.00000 -0.00000 -0.00000 2.11826 A53 2.08228 0.00000 0.00000 -0.00000 -0.00000 2.08227 A54 2.08265 0.00000 0.00000 0.00000 0.00000 2.08265 A55 2.11131 -0.00000 0.00000 -0.00000 -0.00000 2.11130 A56 2.09339 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A57 2.07849 0.00000 0.00000 0.00001 0.00001 2.07850 A58 1.94024 -0.00001 0.00000 0.00001 0.00001 1.94026 A59 1.94475 0.00002 0.00000 -0.00001 -0.00001 1.94474 A60 1.94024 -0.00001 0.00000 0.00001 0.00001 1.94026 A61 1.88342 -0.00002 0.00000 -0.00028 -0.00028 1.88314 A62 1.86865 0.00004 0.00000 0.00055 0.00055 1.86920 A63 1.88342 -0.00002 0.00000 -0.00028 -0.00028 1.88314 D1 -2.10163 0.00002 0.00000 0.00035 0.00035 -2.10128 D2 1.03996 0.00002 0.00000 0.00035 0.00035 1.04032 D3 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D5 2.10163 -0.00002 0.00000 -0.00035 -0.00035 2.10128 D6 -1.03996 -0.00002 0.00000 -0.00035 -0.00035 -1.04032 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D17 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D28 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D29 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D31 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D32 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D33 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D39 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D40 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D41 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D47 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D48 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D49 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D50 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D51 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D52 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D55 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D56 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D57 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D58 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D59 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D60 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D61 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D62 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D63 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D64 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D65 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D66 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D67 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D68 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D69 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D70 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D71 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D72 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D73 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D74 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.10163 0.00002 0.00000 0.00035 0.00035 -2.10128 D76 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 2.10163 -0.00002 0.00000 -0.00035 -0.00035 2.10128 D78 1.03996 0.00002 0.00000 0.00035 0.00035 1.04032 D79 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D80 -1.03996 -0.00002 0.00000 -0.00035 -0.00035 -1.04032 D81 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D82 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D83 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D84 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000641 0.001800 YES RMS Displacement 0.000106 0.001200 YES Predicted change in Energy=-6.525246D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5062 -DE/DX = 0.0 ! ! R2 R(1,36) 1.0937 -DE/DX = 0.0 ! ! R3 R(1,37) 1.0906 -DE/DX = 0.0 ! ! R4 R(1,38) 1.0937 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3936 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4015 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3893 -DE/DX = 0.0 ! ! R8 R(3,35) 1.0844 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4005 -DE/DX = 0.0 ! ! R10 R(4,34) 1.0843 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4053 -DE/DX = 0.0 ! ! R12 R(5,10) 1.4576 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3827 -DE/DX = 0.0 ! ! R14 R(6,9) 1.083 -DE/DX = 0.0 ! ! R15 R(7,8) 1.085 -DE/DX = 0.0 ! ! R16 R(10,11) 1.3426 -DE/DX = 0.0 ! ! R17 R(10,33) 1.0872 -DE/DX = 0.0 ! ! R18 R(11,12) 1.4818 -DE/DX = 0.0 ! ! R19 R(11,32) 1.0845 -DE/DX = 0.0 ! ! R20 R(12,13) 1.4818 -DE/DX = 0.0 ! ! R21 R(12,31) 1.2262 -DE/DX = 0.0 ! ! R22 R(13,14) 1.3426 -DE/DX = 0.0 ! ! R23 R(13,30) 1.0845 -DE/DX = 0.0 ! ! R24 R(14,15) 1.4576 -DE/DX = 0.0 ! ! R25 R(14,29) 1.0872 -DE/DX = 0.0 ! ! R26 R(15,16) 1.4005 -DE/DX = 0.0 ! ! R27 R(15,20) 1.4053 -DE/DX = 0.0 ! ! R28 R(16,17) 1.3893 -DE/DX = 0.0 ! ! R29 R(16,28) 1.0843 -DE/DX = 0.0 ! ! R30 R(17,18) 1.3936 -DE/DX = 0.0 ! ! R31 R(17,27) 1.0844 -DE/DX = 0.0 ! ! R32 R(18,19) 1.4015 -DE/DX = 0.0 ! ! R33 R(18,23) 1.5062 -DE/DX = 0.0 ! ! R34 R(19,20) 1.3827 -DE/DX = 0.0 ! ! R35 R(19,22) 1.085 -DE/DX = 0.0 ! ! R36 R(20,21) 1.083 -DE/DX = 0.0 ! ! R37 R(23,24) 1.0937 -DE/DX = 0.0 ! ! R38 R(23,25) 1.0906 -DE/DX = 0.0 ! ! R39 R(23,26) 1.0937 -DE/DX = 0.0 ! ! A1 A(2,1,36) 111.1678 -DE/DX = 0.0 ! ! A2 A(2,1,37) 111.4259 -DE/DX = 0.0 ! ! A3 A(2,1,38) 111.1678 -DE/DX = 0.0 ! ! A4 A(36,1,37) 107.912 -DE/DX = 0.0 ! ! A5 A(36,1,38) 107.0658 -DE/DX = 0.0 ! ! A6 A(37,1,38) 107.912 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.5355 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.6403 -DE/DX = 0.0 ! ! A9 A(3,2,7) 117.8242 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.0176 -DE/DX = 0.0 ! ! A11 A(2,3,35) 119.5324 -DE/DX = 0.0 ! ! A12 A(4,3,35) 119.45 -DE/DX = 0.0 ! ! A13 A(3,4,5) 121.3172 -DE/DX = 0.0 ! ! A14 A(3,4,34) 119.6284 -DE/DX = 0.0 ! ! A15 A(5,4,34) 119.0544 -DE/DX = 0.0 ! ! A16 A(4,5,6) 117.5047 -DE/DX = 0.0 ! ! A17 A(4,5,10) 118.9104 -DE/DX = 0.0 ! ! A18 A(6,5,10) 123.585 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.9689 -DE/DX = 0.0 ! ! A20 A(5,6,9) 119.9422 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.0889 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.3674 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.3056 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.3271 -DE/DX = 0.0 ! ! A25 A(5,10,11) 128.149 -DE/DX = 0.0 ! ! A26 A(5,10,33) 115.984 -DE/DX = 0.0 ! ! A27 A(11,10,33) 115.8671 -DE/DX = 0.0 ! ! A28 A(10,11,12) 121.1804 -DE/DX = 0.0 ! ! A29 A(10,11,32) 121.5856 -DE/DX = 0.0 ! ! A30 A(12,11,32) 117.234 -DE/DX = 0.0 ! ! A31 A(11,12,13) 115.7404 -DE/DX = 0.0 ! ! A32 A(11,12,31) 122.1298 -DE/DX = 0.0 ! ! A33 A(13,12,31) 122.1298 -DE/DX = 0.0 ! ! A34 A(12,13,14) 121.1804 -DE/DX = 0.0 ! ! A35 A(12,13,30) 117.234 -DE/DX = 0.0 ! ! A36 A(14,13,30) 121.5856 -DE/DX = 0.0 ! ! A37 A(13,14,15) 128.149 -DE/DX = 0.0 ! ! A38 A(13,14,29) 115.8671 -DE/DX = 0.0 ! ! A39 A(15,14,29) 115.984 -DE/DX = 0.0 ! ! A40 A(14,15,16) 118.9104 -DE/DX = 0.0 ! ! A41 A(14,15,20) 123.585 -DE/DX = 0.0 ! ! A42 A(16,15,20) 117.5047 -DE/DX = 0.0 ! ! A43 A(15,16,17) 121.3172 -DE/DX = 0.0 ! ! A44 A(15,16,28) 119.0544 -DE/DX = 0.0 ! ! A45 A(17,16,28) 119.6284 -DE/DX = 0.0 ! ! A46 A(16,17,18) 121.0176 -DE/DX = 0.0 ! ! A47 A(16,17,27) 119.45 -DE/DX = 0.0 ! ! A48 A(18,17,27) 119.5324 -DE/DX = 0.0 ! ! A49 A(17,18,19) 117.8242 -DE/DX = 0.0 ! ! A50 A(17,18,23) 121.5355 -DE/DX = 0.0 ! ! A51 A(19,18,23) 120.6403 -DE/DX = 0.0 ! ! A52 A(18,19,20) 121.3674 -DE/DX = 0.0 ! ! A53 A(18,19,22) 119.3056 -DE/DX = 0.0 ! ! A54 A(20,19,22) 119.3271 -DE/DX = 0.0 ! ! A55 A(15,20,19) 120.9689 -DE/DX = 0.0 ! ! A56 A(15,20,21) 119.9422 -DE/DX = 0.0 ! ! A57 A(19,20,21) 119.0889 -DE/DX = 0.0 ! ! A58 A(18,23,24) 111.1678 -DE/DX = 0.0 ! ! A59 A(18,23,25) 111.4259 -DE/DX = 0.0 ! ! A60 A(18,23,26) 111.1678 -DE/DX = 0.0 ! ! A61 A(24,23,25) 107.912 -DE/DX = 0.0 ! ! A62 A(24,23,26) 107.0658 -DE/DX = 0.0 ! ! A63 A(25,23,26) 107.912 -DE/DX = 0.0 ! ! D1 D(36,1,2,3) -120.4144 -DE/DX = 0.0 ! ! D2 D(36,1,2,7) 59.5856 -DE/DX = 0.0 ! ! D3 D(37,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(37,1,2,7) 180.0 -DE/DX = 0.0 ! ! D5 D(38,1,2,3) 120.4144 -DE/DX = 0.0 ! ! D6 D(38,1,2,7) -59.5856 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,35) 0.0 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(7,2,3,35) 180.0 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) 180.0 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) 0.0 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) 0.0 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) 180.0 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D16 D(2,3,4,34) 180.0 -DE/DX = 0.0 ! ! D17 D(35,3,4,5) 180.0 -DE/DX = 0.0 ! ! D18 D(35,3,4,34) 0.0 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D20 D(3,4,5,10) 180.0 -DE/DX = 0.0 ! ! D21 D(34,4,5,6) 180.0 -DE/DX = 0.0 ! ! D22 D(34,4,5,10) 0.0 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D24 D(4,5,6,9) 180.0 -DE/DX = 0.0 ! ! D25 D(10,5,6,7) 180.0 -DE/DX = 0.0 ! ! D26 D(10,5,6,9) 0.0 -DE/DX = 0.0 ! ! D27 D(4,5,10,11) 180.0 -DE/DX = 0.0 ! ! D28 D(4,5,10,33) 0.0 -DE/DX = 0.0 ! ! D29 D(6,5,10,11) 0.0 -DE/DX = 0.0 ! ! D30 D(6,5,10,33) 180.0 -DE/DX = 0.0 ! ! D31 D(5,6,7,2) 0.0 -DE/DX = 0.0 ! ! D32 D(5,6,7,8) 180.0 -DE/DX = 0.0 ! ! D33 D(9,6,7,2) 180.0 -DE/DX = 0.0 ! ! D34 D(9,6,7,8) 0.0 -DE/DX = 0.0 ! ! D35 D(5,10,11,12) 180.0 -DE/DX = 0.0 ! ! D36 D(5,10,11,32) 0.0 -DE/DX = 0.0 ! ! D37 D(33,10,11,12) 0.0 -DE/DX = 0.0 ! ! D38 D(33,10,11,32) 180.0 -DE/DX = 0.0 ! ! D39 D(10,11,12,13) 180.0 -DE/DX = 0.0 ! ! D40 D(10,11,12,31) 0.0 -DE/DX = 0.0 ! ! D41 D(32,11,12,13) 0.0 -DE/DX = 0.0 ! ! D42 D(32,11,12,31) 180.0 -DE/DX = 0.0 ! ! D43 D(11,12,13,14) 180.0 -DE/DX = 0.0 ! ! D44 D(11,12,13,30) 0.0 -DE/DX = 0.0 ! ! D45 D(31,12,13,14) 0.0 -DE/DX = 0.0 ! ! D46 D(31,12,13,30) 180.0 -DE/DX = 0.0 ! ! D47 D(12,13,14,15) 180.0 -DE/DX = 0.0 ! ! D48 D(12,13,14,29) 0.0 -DE/DX = 0.0 ! ! D49 D(30,13,14,15) 0.0 -DE/DX = 0.0 ! ! D50 D(30,13,14,29) 180.0 -DE/DX = 0.0 ! ! D51 D(13,14,15,16) 180.0 -DE/DX = 0.0 ! ! D52 D(13,14,15,20) 0.0 -DE/DX = 0.0 ! ! D53 D(29,14,15,16) 0.0 -DE/DX = 0.0 ! ! D54 D(29,14,15,20) 180.0 -DE/DX = 0.0 ! ! D55 D(14,15,16,17) 180.0 -DE/DX = 0.0 ! ! D56 D(14,15,16,28) 0.0 -DE/DX = 0.0 ! ! D57 D(20,15,16,17) 0.0 -DE/DX = 0.0 ! ! D58 D(20,15,16,28) 180.0 -DE/DX = 0.0 ! ! D59 D(14,15,20,19) 180.0 -DE/DX = 0.0 ! ! D60 D(14,15,20,21) 0.0 -DE/DX = 0.0 ! ! D61 D(16,15,20,19) 0.0 -DE/DX = 0.0 ! ! D62 D(16,15,20,21) 180.0 -DE/DX = 0.0 ! ! D63 D(15,16,17,18) 0.0 -DE/DX = 0.0 ! ! D64 D(15,16,17,27) 180.0 -DE/DX = 0.0 ! ! D65 D(28,16,17,18) 180.0 -DE/DX = 0.0 ! ! D66 D(28,16,17,27) 0.0 -DE/DX = 0.0 ! ! D67 D(16,17,18,19) 0.0 -DE/DX = 0.0 ! ! D68 D(16,17,18,23) 180.0 -DE/DX = 0.0 ! ! D69 D(27,17,18,19) 180.0 -DE/DX = 0.0 ! ! D70 D(27,17,18,23) 0.0 -DE/DX = 0.0 ! ! D71 D(17,18,19,20) 0.0 -DE/DX = 0.0 ! ! D72 D(17,18,19,22) 180.0 -DE/DX = 0.0 ! ! D73 D(23,18,19,20) 180.0 -DE/DX = 0.0 ! ! D74 D(23,18,19,22) 0.0 -DE/DX = 0.0 ! ! D75 D(17,18,23,24) -120.4144 -DE/DX = 0.0 ! ! D76 D(17,18,23,25) 0.0 -DE/DX = 0.0 ! ! D77 D(17,18,23,26) 120.4144 -DE/DX = 0.0 ! ! D78 D(19,18,23,24) 59.5856 -DE/DX = 0.0 ! ! D79 D(19,18,23,25) 180.0 -DE/DX = 0.0 ! ! D80 D(19,18,23,26) -59.5856 -DE/DX = 0.0 ! ! D81 D(18,19,20,15) 0.0 -DE/DX = 0.0 ! ! D82 D(18,19,20,21) 180.0 -DE/DX = 0.0 ! ! D83 D(22,19,20,15) 180.0 -DE/DX = 0.0 ! ! D84 D(22,19,20,21) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.142447D+01 0.362064D+01 0.120772D+02 x -0.130857D+01 -0.332606D+01 -0.110945D+02 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.562809D+00 -0.143052D+01 -0.477170D+01 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 0.293875D+03 0.435477D+02 0.484534D+02 aniso 0.364274D+03 0.539799D+02 0.600607D+02 xx 0.273007D+03 0.404555D+02 0.450129D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.126261D+03 0.187100D+02 0.208177D+02 zx -0.110475D+03 -0.163707D+02 -0.182148D+02 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.482355D+03 0.714776D+02 0.795296D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00000000 0.00000003 0.00000000 6 -2.61467798 0.00000002 -1.12455712 6 -2.99316934 0.00000002 -3.73073698 6 -5.41418062 0.00000001 -4.74617187 6 -7.55722454 0.00000001 -3.19324788 6 -7.16820551 0.00000001 -0.56633394 6 -4.75500824 0.00000002 0.43547792 1 -4.51288331 0.00000002 2.47149151 1 -8.77291370 0.00000001 0.70398530 6 -10.05029108 0.00000000 -4.36433761 6 -12.31712528 0.00000000 -3.22474583 6 -14.68844433 -0.00000000 -4.71399176 6 -17.05976337 -0.00000001 -3.22474583 6 -19.32659757 -0.00000001 -4.36433761 6 -21.81966412 -0.00000002 -3.19324788 6 -23.96270803 -0.00000002 -4.74617187 6 -26.38371931 -0.00000003 -3.73073698 6 -26.76221067 -0.00000003 -1.12455712 6 -24.62188041 -0.00000003 0.43547792 6 -22.20868314 -0.00000002 -0.56633394 1 -20.60397496 -0.00000002 0.70398530 1 -24.86400535 -0.00000003 2.47149151 6 -29.37688865 -0.00000004 -0.00000000 1 -29.67697905 1.66209669 1.19119162 1 -30.82652591 -0.00000004 -1.46499124 1 -29.67697904 -1.66209676 1.19119162 1 -28.00301996 -0.00000003 -4.98659603 1 -23.71747071 -0.00000002 -6.78045258 1 -19.29709895 -0.00000001 -6.41854550 1 -16.88485977 -0.00000001 -1.18283062 8 -14.68844433 -0.00000000 -7.03111347 1 -12.49202888 -0.00000000 -1.18283062 1 -10.07978970 0.00000000 -6.41854550 1 -5.65941794 0.00000001 -6.78045258 1 -1.37386869 0.00000002 -4.98659603 1 0.30009040 -1.66209670 1.19119162 1 1.44963726 0.00000003 -1.46499124 1 0.30009039 1.66209675 1.19119162 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.142447D+01 0.362064D+01 0.120772D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.142447D+01 0.362064D+01 0.120772D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.293875D+03 0.435477D+02 0.484534D+02 aniso 0.364274D+03 0.539799D+02 0.600607D+02 xx 0.529869D+03 0.785185D+02 0.873637D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.126261D+03 0.187100D+02 0.208177D+02 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.225493D+03 0.334146D+02 0.371788D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-311+G(2d,p)\C19H18O1\ESSELMAN\18-Ma y-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\C19H18O trans trans dialdol product C2v\\0,1\C,0.,-0.00 00000138,0.\C,0.,-0.0000000058,1.50617348\C,1.187787661,-0.0000000003, 2.2350619812\C,1.1752324065,0.000000007,3.6242746962\C,-0.027742265,0. 0000000091,4.341373395\C,-1.2234081156,0.0000000036,3.6030321185\C,-1. 205864141,-0.0000000037,2.2204662511\H,-2.1449925511,-0.0000000079,1.6 770778446\H,-2.1764480572,0.000000005,4.1175203519\C,0.0203045784,0.00 00000169,5.7981578094\C,-1.0076219682,0.0000000201,6.6618524818\C,-0.7 794575832,0.0000000281,8.12597226\C,-1.9992042858,0.0000000309,8.96735 42737\C,-1.9191690461,0.0000000381,10.3075765809\C,-3.0097077058,0.000 0000417,11.2746622859\C,-2.7028606356,0.0000000494,12.6411261455\C,-3. 7026668289,0.0000000531,13.605728228\C,-5.0487230864,0.0000000493,13.2 448258499\C,-5.3595943553,0.0000000416,11.8781943914\C,-4.3680443636,0 .0000000379,10.914542596\H,-4.6500652539,0.000000032,9.8688622002\H,-6 .3999688668,0.0000000386,11.5702106143\C,-6.1420675078,0.0000000533,14 .280758535\H,-6.7838745945,-0.8795436563,14.17758693\H,-5.732990276,0. 0000000592,15.2917571835\H,-6.7838745969,0.87954376,14.1775869207\H,-3 .4307263217,0.000000059,14.6554790366\H,-1.6626777841,0.0000000524,12. 9472346197\H,-0.9144054129,0.0000000417,10.7227267661\H,-2.9552561264, 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IN THIS SHORT LIFE THAT ONLY LASTS AN HOUR HOW MUCH, HOW LITTLE, IS WITHIN OUR POWER.... EMILY DICKINSON BOLTS OF MELODY NO. 521 Job cpu time: 0 days 4 hours 43 minutes 14.6 seconds. Elapsed time: 0 days 0 hours 17 minutes 47.4 seconds. File lengths (MBytes): RWF= 773 Int= 0 D2E= 0 Chk= 33 Scr= 1 Normal termination of Gaussian 16 at Sun May 18 12:56:06 2025.